Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124217/Gau-7205.inp" -scrdir="/scratch/webmo-13362/124217/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7206. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------ 21. 4-chlorobenzaldehyde ------------------------ 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 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Cl 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39055 B2 1.38601 B3 1.38539 B4 1.38909 B5 1.381 B6 1.08187 B7 1.47995 B8 1.20164 B9 1.10663 B10 1.08344 B11 1.07999 B12 1.73412 B13 1.0803 A1 121.66031 A2 118.68225 A3 120.47787 A4 119.02788 A5 121.1613 A6 120.22639 A7 124.23772 A8 114.85913 A9 119.64937 A10 121.43492 A11 119.10128 A12 119.63642 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 estimate D2E/DX2 ! ! R2 R(1,6) 1.381 estimate D2E/DX2 ! ! R3 R(1,14) 1.0803 estimate D2E/DX2 ! ! R4 R(2,3) 1.386 estimate D2E/DX2 ! ! R5 R(2,13) 1.7341 estimate D2E/DX2 ! ! R6 R(3,4) 1.3854 estimate D2E/DX2 ! ! R7 R(3,12) 1.08 estimate D2E/DX2 ! ! R8 R(4,5) 1.3891 estimate D2E/DX2 ! ! R9 R(4,11) 1.0834 estimate D2E/DX2 ! ! R10 R(5,6) 1.3928 estimate D2E/DX2 ! ! R11 R(5,8) 1.48 estimate D2E/DX2 ! ! R12 R(6,7) 1.0819 estimate D2E/DX2 ! ! R13 R(8,9) 1.2016 estimate D2E/DX2 ! ! R14 R(8,10) 1.1066 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.0279 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.6364 estimate D2E/DX2 ! ! A3 A(6,1,14) 121.3357 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6603 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.1013 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.2384 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6822 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.8828 estimate D2E/DX2 ! ! A9 A(4,3,12) 121.4349 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4779 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8728 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.6494 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0055 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.7681 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.2264 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1461 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.1613 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.6926 estimate D2E/DX2 ! ! A19 A(5,8,9) 124.2377 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.8591 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.9031 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 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(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.390555 3 6 0 1.179735 0.000000 2.118045 4 6 0 2.383641 0.000000 1.432534 5 6 0 2.403531 0.000000 0.043591 6 6 0 1.207521 0.000000 -0.670108 7 1 0 1.247796 0.000000 -1.751230 8 6 0 3.698583 0.000000 -0.672721 9 8 0 3.809372 0.000000 -1.869245 10 1 0 4.591671 0.000000 -0.019242 11 1 0 3.317458 0.000000 1.981931 12 1 0 1.146235 0.000000 3.197518 13 17 0 -1.515205 0.000000 2.233952 14 1 0 -0.938974 0.000000 -0.534201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390555 0.000000 3 C 2.424436 1.386007 0.000000 4 C 2.780989 2.384011 1.385394 0.000000 5 C 2.403926 2.755226 2.408534 1.389085 0.000000 6 C 1.380997 2.388397 2.788292 2.409225 1.392769 7 H 2.150302 3.380504 3.869874 3.380310 2.134738 8 C 3.759265 4.235165 3.759385 2.482171 1.479954 9 O 4.243277 5.013743 4.776346 3.596451 2.373886 10 H 4.591711 4.803225 4.026078 2.642546 2.189041 11 H 3.864399 3.369756 2.142052 1.083444 2.142994 12 H 3.396760 2.139853 1.079992 2.155537 3.395298 13 Cl 2.699331 1.734118 2.697431 3.980361 4.489340 14 H 1.080298 2.141578 3.394604 3.861064 3.392077 6 7 8 9 10 6 C 0.000000 7 H 1.081871 0.000000 8 C 2.491063 2.677600 0.000000 9 O 2.864884 2.564294 1.201642 0.000000 10 H 3.446171 3.765804 1.106635 2.008607 0.000000 11 H 3.388974 4.268489 2.681872 3.882466 2.372407 12 H 3.868112 4.949790 4.636079 5.724019 4.713658 13 Cl 3.980804 4.849314 5.969283 6.722154 6.509287 14 H 2.150794 2.502623 4.639625 4.932457 5.554567 11 12 13 14 11 H 0.000000 12 H 2.488344 0.000000 13 Cl 4.839230 2.830499 0.000000 14 H 4.944506 4.274790 2.827492 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.285864 0.000000 2 6 0 -1.191342 0.568684 0.000000 3 6 0 -1.206162 -0.817244 0.000000 4 6 0 0.002058 -1.495124 0.000000 5 6 0 1.202277 -0.795816 0.000000 6 6 0 1.196888 0.596943 0.000000 7 1 0 2.143898 1.120028 0.000000 8 6 0 2.483894 -1.535898 0.000000 9 8 0 3.566142 -1.013707 0.000000 10 1 0 2.384644 -2.638073 0.000000 11 1 0 0.012985 -2.578513 0.000000 12 1 0 -2.148265 -1.345283 0.000000 13 17 0 -2.695381 1.431836 0.000000 14 1 0 -0.026606 2.365834 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1140004 0.6963840 0.6129213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 453.5877975716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.75D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -805.129422142 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0027 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -102.69084 -19.63479 -10.64034 -10.62953 -10.57826 Alpha occ. eigenvalues -- -10.57399 -10.57307 -10.57211 -10.57014 -9.83351 Alpha occ. eigenvalues -- -7.55858 -7.55202 -7.55180 -1.18807 -1.02169 Alpha occ. eigenvalues -- -0.96383 -0.88135 -0.86602 -0.74606 -0.72877 Alpha occ. eigenvalues -- -0.67556 -0.61510 -0.57863 -0.55782 -0.53305 Alpha occ. eigenvalues -- -0.52553 -0.52205 -0.50520 -0.47576 -0.45823 Alpha occ. eigenvalues -- -0.44091 -0.41438 -0.39304 -0.34581 -0.34137 Alpha occ. eigenvalues -- -0.31939 Alpha virt. eigenvalues -- -0.04736 -0.01011 0.00535 0.01770 0.02598 Alpha virt. eigenvalues -- 0.03245 0.03312 0.04863 0.05701 0.05872 Alpha virt. eigenvalues -- 0.06438 0.07296 0.07797 0.08609 0.08647 Alpha virt. eigenvalues -- 0.09513 0.11137 0.11346 0.13137 0.13197 Alpha virt. eigenvalues -- 0.14098 0.14378 0.14599 0.15052 0.16084 Alpha virt. eigenvalues -- 0.17326 0.17756 0.18779 0.19344 0.20506 Alpha virt. eigenvalues -- 0.20684 0.20970 0.21902 0.22205 0.23192 Alpha virt. eigenvalues -- 0.23421 0.24045 0.24686 0.25709 0.27004 Alpha virt. eigenvalues -- 0.27477 0.28565 0.29015 0.30236 0.31186 Alpha virt. eigenvalues -- 0.32772 0.33187 0.34182 0.35486 0.37646 Alpha virt. eigenvalues -- 0.41237 0.42928 0.44371 0.45778 0.46603 Alpha virt. eigenvalues -- 0.46902 0.48996 0.50138 0.51293 0.52525 Alpha virt. eigenvalues -- 0.53415 0.53837 0.54194 0.54223 0.54593 Alpha virt. eigenvalues -- 0.54761 0.57192 0.59452 0.60230 0.61101 Alpha virt. eigenvalues -- 0.63032 0.63035 0.65647 0.66102 0.68168 Alpha virt. eigenvalues -- 0.68809 0.69714 0.70396 0.71312 0.72169 Alpha virt. eigenvalues -- 0.72688 0.74229 0.77762 0.79390 0.79722 Alpha virt. eigenvalues -- 0.80531 0.81932 0.83108 0.83142 0.83155 Alpha virt. eigenvalues -- 0.85321 0.85353 0.86825 0.88361 0.91193 Alpha virt. eigenvalues -- 0.93382 0.94443 0.96373 0.96706 0.98447 Alpha virt. eigenvalues -- 1.04294 1.06115 1.07636 1.09124 1.10626 Alpha virt. eigenvalues -- 1.15149 1.17742 1.18099 1.20421 1.22077 Alpha virt. eigenvalues -- 1.23058 1.23840 1.25760 1.28066 1.29694 Alpha virt. eigenvalues -- 1.31129 1.33654 1.35143 1.36130 1.36782 Alpha virt. eigenvalues -- 1.37402 1.42604 1.47849 1.50510 1.52106 Alpha virt. eigenvalues -- 1.56954 1.60324 1.62242 1.63778 1.64091 Alpha virt. eigenvalues -- 1.65084 1.72336 1.77842 1.78096 1.79292 Alpha virt. eigenvalues -- 1.79759 1.82942 1.86198 1.92912 1.93241 Alpha virt. eigenvalues -- 1.99029 2.09861 2.10659 2.13869 2.23368 Alpha virt. eigenvalues -- 2.31240 2.31835 2.35604 2.40029 2.40439 Alpha virt. eigenvalues -- 2.41301 2.48501 2.49856 2.51928 2.52006 Alpha virt. eigenvalues -- 2.55582 2.60370 2.62387 2.64368 2.68041 Alpha virt. eigenvalues -- 2.71751 2.75035 2.76145 2.77399 2.77713 Alpha virt. eigenvalues -- 2.78236 2.85177 2.86722 2.89720 2.89797 Alpha virt. eigenvalues -- 2.92648 2.95498 2.98280 3.03321 3.07336 Alpha virt. eigenvalues -- 3.10527 3.11674 3.13275 3.15660 3.16549 Alpha virt. eigenvalues -- 3.21640 3.26642 3.29342 3.30759 3.31660 Alpha virt. eigenvalues -- 3.35190 3.35374 3.37308 3.41031 3.43005 Alpha virt. eigenvalues -- 3.44959 3.45461 3.46505 3.47567 3.55516 Alpha virt. eigenvalues -- 3.55989 3.56564 3.57811 3.59131 3.59648 Alpha virt. eigenvalues -- 3.60178 3.60471 3.63760 3.66905 3.74335 Alpha virt. eigenvalues -- 3.74743 3.77608 3.83180 3.86237 3.89039 Alpha virt. eigenvalues -- 3.93304 3.94978 3.96342 4.00796 4.03694 Alpha virt. eigenvalues -- 4.06097 4.10961 4.18313 4.43695 4.50164 Alpha virt. eigenvalues -- 4.65097 4.79336 4.87672 5.14290 5.27774 Alpha virt. eigenvalues -- 5.35942 6.13968 6.79749 6.86092 7.00269 Alpha virt. eigenvalues -- 7.19658 7.23288 10.06995 23.70082 24.02997 Alpha virt. eigenvalues -- 24.07975 24.10295 24.16925 24.20966 24.24477 Alpha virt. eigenvalues -- 25.97043 26.37628 27.47951 50.09898 216.18372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.515731 -1.404071 -5.497888 -1.225629 -0.078192 -0.880784 2 C -1.404071 11.748429 -1.683010 -0.224773 -1.933899 -0.373738 3 C -5.497888 -1.683010 14.700925 -0.592436 0.360846 -1.677487 4 C -1.225629 -0.224773 -0.592436 8.663152 -0.291502 -0.269943 5 C -0.078192 -1.933899 0.360846 -0.291502 7.558947 0.699613 6 C -0.880784 -0.373738 -1.677487 -0.269943 0.699613 8.719258 7 H -0.048234 0.010825 -0.009066 0.020205 0.016045 0.370830 8 C 0.345066 -0.220850 0.244596 0.033548 -0.752875 -0.224602 9 O 0.076172 -0.011212 0.030595 -0.011128 0.036106 -0.198769 10 H 0.001169 0.006957 0.048582 0.161427 -0.181761 -0.110823 11 H 0.003593 0.009995 0.018319 0.335392 -0.016164 -0.009442 12 H 0.031937 0.074156 0.259793 0.009875 -0.020746 -0.003335 13 Cl 0.449684 -1.184485 0.397710 0.116763 0.070238 0.041510 14 H 0.282675 0.049594 0.030131 -0.003739 -0.004088 -0.003792 7 8 9 10 11 12 1 C -0.048234 0.345066 0.076172 0.001169 0.003593 0.031937 2 C 0.010825 -0.220850 -0.011212 0.006957 0.009995 0.074156 3 C -0.009066 0.244596 0.030595 0.048582 0.018319 0.259793 4 C 0.020205 0.033548 -0.011128 0.161427 0.335392 0.009875 5 C 0.016045 -0.752875 0.036106 -0.181761 -0.016164 -0.020746 6 C 0.370830 -0.224602 -0.198769 -0.110823 -0.009442 -0.003335 7 H 0.482453 -0.011714 0.005393 0.000177 -0.000229 0.000039 8 C -0.011714 5.858613 0.385224 0.413750 -0.003206 -0.002633 9 O 0.005393 0.385224 8.111719 -0.057535 0.000554 -0.000008 10 H 0.000177 0.413750 -0.057535 0.593102 0.006363 0.000055 11 H -0.000229 -0.003206 0.000554 0.006363 0.516308 -0.003430 12 H 0.000039 -0.002633 -0.000008 0.000055 -0.003430 0.504271 13 Cl -0.000282 -0.005763 0.000355 0.000199 -0.000085 -0.010068 14 H -0.003154 -0.002367 0.000132 0.000024 0.000046 -0.000049 13 14 1 C 0.449684 0.282675 2 C -1.184485 0.049594 3 C 0.397710 0.030131 4 C 0.116763 -0.003739 5 C 0.070238 -0.004088 6 C 0.041510 -0.003792 7 H -0.000282 -0.003154 8 C -0.005763 -0.002367 9 O 0.000355 0.000132 10 H 0.000199 0.000024 11 H -0.000085 0.000046 12 H -0.010068 -0.000049 13 Cl 17.128717 -0.009681 14 H -0.009681 0.503186 Mulliken charges: 1 1 C -0.571231 2 C 1.136080 3 C -0.631610 4 C -0.721211 5 C 0.537432 6 C -0.078496 7 H 0.166711 8 C -0.056786 9 O -0.367599 10 H 0.118314 11 H 0.141985 12 H 0.160143 13 Cl 0.005188 14 H 0.161079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.410151 2 C 1.136080 3 C -0.471467 4 C -0.579226 5 C 0.537432 6 C 0.088216 8 C 0.061528 9 O -0.367599 13 Cl 0.005188 Electronic spatial extent (au): = 1659.7733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9145 Y= -0.9779 Z= 0.0000 Tot= 2.1498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3418 YY= -50.9149 ZZ= -61.1525 XY= 3.8523 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.8721 YY= 10.5548 ZZ= 0.3173 XY= 3.8523 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.7539 YYY= -6.5444 ZZZ= 0.0000 XYY= 5.1656 XXY= 8.8587 XXZ= 0.0000 XZZ= 1.7773 YZZ= 0.8138 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.2514 YYYY= -548.7379 ZZZZ= -67.9896 XXXY= 326.8466 XXXZ= 0.0000 YYYX= 255.7523 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -332.9216 XXZZ= -259.4429 YYZZ= -117.3055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 88.4862 N-N= 4.535877975716D+02 E-N=-2.804255426800D+03 KE= 8.029485079794D+02 Symmetry A' KE= 7.470199378907D+02 Symmetry A" KE= 5.592857008868D+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 -0.000180456 0.000000000 0.000569492 2 6 0.001905290 0.000000000 -0.000875561 3 6 -0.000864314 0.000000000 -0.000235425 4 6 0.000510815 0.000000000 -0.000175126 5 6 -0.000293438 0.000000000 -0.000446677 6 6 0.000140892 0.000000000 -0.000173417 7 1 -0.000166369 0.000000000 -0.000912777 8 6 0.000259946 0.000000000 0.000817071 9 8 -0.000045180 0.000000000 -0.000747314 10 1 0.000728506 0.000000000 0.000036924 11 1 0.000611368 0.000000000 0.000554454 12 1 0.000129916 0.000000000 0.000957241 13 17 -0.001990542 0.000000000 0.001191700 14 1 -0.000746433 0.000000000 -0.000560585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990542 RMS 0.000631326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318860 RMS 0.000494759 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01031 0.01031 0.01851 0.02212 0.02239 Eigenvalues --- 0.02254 0.02256 0.02270 0.02272 0.02278 Eigenvalues --- 0.02296 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22987 0.24000 Eigenvalues --- 0.25000 0.25000 0.32078 0.32959 0.34575 Eigenvalues --- 0.35581 0.35769 0.35958 0.35995 0.43116 Eigenvalues --- 0.43457 0.47255 0.47368 0.47937 0.48629 Eigenvalues --- 1.04002 RFO step: Lambda=-4.37350871D-05 EMin= 1.03111911D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00221250 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62777 0.00056 0.00000 0.00115 0.00115 2.62892 R2 2.60971 0.00101 0.00000 0.00208 0.00208 2.61179 R3 2.04147 0.00093 0.00000 0.00258 0.00258 2.04405 R4 2.61917 0.00029 0.00000 0.00054 0.00054 2.61971 R5 3.27701 0.00232 0.00000 0.00723 0.00723 3.28424 R6 2.61802 0.00102 0.00000 0.00211 0.00211 2.62013 R7 2.04089 0.00095 0.00000 0.00264 0.00264 2.04353 R8 2.62499 0.00084 0.00000 0.00181 0.00181 2.62680 R9 2.04741 0.00081 0.00000 0.00227 0.00227 2.04968 R10 2.63195 0.00101 0.00000 0.00222 0.00222 2.63417 R11 2.79671 0.00077 0.00000 0.00224 0.00224 2.79895 R12 2.04444 0.00091 0.00000 0.00254 0.00254 2.04698 R13 2.27077 0.00073 0.00000 0.00070 0.00070 2.27148 R14 2.09124 0.00062 0.00000 0.00188 0.00188 2.09311 A1 2.07743 0.00004 0.00000 0.00012 0.00012 2.07754 A2 2.08805 0.00011 0.00000 0.00077 0.00077 2.08882 A3 2.11771 -0.00015 0.00000 -0.00089 -0.00089 2.11682 A4 2.12337 0.00014 0.00000 0.00038 0.00038 2.12375 A5 2.07871 0.00002 0.00000 0.00019 0.00019 2.07890 A6 2.08110 -0.00017 0.00000 -0.00057 -0.00057 2.08053 A7 2.07140 0.00006 0.00000 0.00013 0.00013 2.07153 A8 2.09235 0.00012 0.00000 0.00088 0.00088 2.09323 A9 2.11944 -0.00018 0.00000 -0.00101 -0.00101 2.11843 A10 2.10274 -0.00007 0.00000 -0.00025 -0.00025 2.10248 A11 2.09217 -0.00015 0.00000 -0.00101 -0.00101 2.09117 A12 2.08828 0.00022 0.00000 0.00126 0.00126 2.08954 A13 2.09449 -0.00004 0.00000 0.00006 0.00006 2.09456 A14 2.09035 -0.00027 0.00000 -0.00120 -0.00120 2.08915 A15 2.09835 0.00031 0.00000 0.00114 0.00114 2.09948 A16 2.09695 -0.00014 0.00000 -0.00044 -0.00044 2.09651 A17 2.11466 -0.00013 0.00000 -0.00100 -0.00100 2.11366 A18 2.07158 0.00026 0.00000 0.00144 0.00144 2.07301 A19 2.16836 -0.00043 0.00000 -0.00195 -0.00195 2.16641 A20 2.00467 0.00062 0.00000 0.00353 0.00353 2.00820 A21 2.11016 -0.00019 0.00000 -0.00158 -0.00158 2.10857 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 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.008913 0.001800 NO RMS Displacement 0.002212 0.001200 NO Predicted change in Energy=-2.186750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001176 0.000000 -0.000301 2 6 0 -0.000750 0.000000 1.390862 3 6 0 1.179174 0.000000 2.118585 4 6 0 2.384194 0.000000 1.432767 5 6 0 2.404030 0.000000 0.042867 6 6 0 1.207024 0.000000 -0.671453 7 1 0 1.245809 0.000000 -1.753973 8 6 0 3.700943 0.000000 -0.672526 9 8 0 3.810813 0.000000 -1.869509 10 1 0 4.596387 0.000000 -0.020590 11 1 0 3.318376 0.000000 1.983905 12 1 0 1.146503 0.000000 3.199482 13 17 0 -1.518876 0.000000 2.236874 14 1 0 -0.941088 0.000000 -0.535612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391163 0.000000 3 C 2.425470 1.386291 0.000000 4 C 2.782745 2.385311 1.386513 0.000000 5 C 2.405593 2.756820 2.410162 1.390042 0.000000 6 C 1.382097 2.389950 2.790178 2.411114 1.393943 7 H 2.151822 3.382883 3.873132 3.383966 2.137781 8 C 3.762655 4.237936 3.761598 2.483161 1.481138 9 O 4.245609 5.015778 4.778118 3.597258 2.374072 10 H 4.597607 4.808935 4.031552 2.646893 2.193275 11 H 3.867363 3.371690 2.143437 1.084643 2.145614 12 H 3.399379 2.141797 1.081390 2.157119 3.397881 13 Cl 2.703399 1.737943 2.700642 3.985040 4.494759 14 H 1.081663 2.143721 3.397098 3.864196 3.394769 6 7 8 9 10 6 C 0.000000 7 H 1.083214 0.000000 8 C 2.493919 2.682762 0.000000 9 O 2.866191 2.567604 1.202015 0.000000 10 H 3.451290 3.772398 1.107628 2.008887 0.000000 11 H 3.392453 4.274022 2.683837 3.884751 2.377248 12 H 3.871408 4.954451 4.638708 5.726536 4.719169 13 Cl 3.986088 4.854930 5.975878 6.728147 6.518634 14 H 2.152403 2.503383 4.644050 4.935569 5.561374 11 12 13 14 11 H 0.000000 12 H 2.488908 0.000000 13 Cl 4.843862 2.833877 0.000000 14 H 4.948839 4.278897 2.832052 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.286755 0.000000 2 6 0 -1.191390 0.568477 0.000000 3 6 0 -1.205823 -0.817739 0.000000 4 6 0 0.003474 -1.495987 0.000000 5 6 0 1.204239 -0.795716 0.000000 6 6 0 1.198375 0.598214 0.000000 7 1 0 2.145630 1.123630 0.000000 8 6 0 2.486289 -1.537415 0.000000 9 8 0 3.568271 -1.013818 0.000000 10 1 0 2.389965 -2.640847 0.000000 11 1 0 0.013481 -2.580584 0.000000 12 1 0 -2.148532 -1.347554 0.000000 13 17 0 -2.699481 1.432251 0.000000 14 1 0 -0.026520 2.368093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1076844 0.6950482 0.6117957 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 453.1799303507 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.78D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-13362/124217/Gau-7206.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000172 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RM062X) = -805.129445458 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179605 0.000000000 0.000268076 2 6 0.001027716 0.000000000 -0.000511289 3 6 -0.000447295 0.000000000 0.000069612 4 6 0.000102683 0.000000000 -0.000199549 5 6 -0.000213907 0.000000000 0.000023277 6 6 0.000186093 0.000000000 0.000049328 7 1 -0.000055227 0.000000000 0.000052627 8 6 0.000054746 0.000000000 0.000204773 9 8 -0.000030159 0.000000000 -0.000117512 10 1 -0.000070661 0.000000000 -0.000073224 11 1 -0.000056657 0.000000000 0.000008506 12 1 0.000065003 0.000000000 -0.000023890 13 17 -0.000429291 0.000000000 0.000267905 14 1 0.000046560 0.000000000 -0.000018638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027716 RMS 0.000223759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505416 RMS 0.000102572 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.33D-05 DEPred=-2.19D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.0454D-01 3.5011D-02 Trust test= 1.07D+00 RLast= 1.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01031 0.01031 0.01851 0.02212 0.02239 Eigenvalues --- 0.02254 0.02256 0.02270 0.02272 0.02278 Eigenvalues --- 0.02296 0.15470 0.16000 0.16000 0.16000 Eigenvalues --- 0.16075 0.21630 0.22006 0.22980 0.23579 Eigenvalues --- 0.24992 0.25055 0.28044 0.33128 0.34700 Eigenvalues --- 0.35635 0.35846 0.35977 0.36858 0.42883 Eigenvalues --- 0.43496 0.47351 0.47698 0.48091 0.53501 Eigenvalues --- 1.03758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.17179752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06094 -0.06094 Iteration 1 RMS(Cart)= 0.00025723 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.99D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00028 0.00007 -0.00065 -0.00058 2.62833 R2 2.61179 -0.00006 0.00013 -0.00017 -0.00004 2.61174 R3 2.04405 -0.00003 0.00016 -0.00013 0.00003 2.04408 R4 2.61971 -0.00036 0.00003 -0.00081 -0.00078 2.61893 R5 3.28424 0.00051 0.00044 0.00156 0.00200 3.28624 R6 2.62013 0.00002 0.00013 0.00001 0.00014 2.62027 R7 2.04353 -0.00003 0.00016 -0.00012 0.00004 2.04357 R8 2.62680 -0.00013 0.00011 -0.00030 -0.00019 2.62661 R9 2.04968 -0.00005 0.00014 -0.00017 -0.00003 2.04964 R10 2.63417 -0.00019 0.00014 -0.00046 -0.00032 2.63385 R11 2.79895 -0.00005 0.00014 -0.00018 -0.00004 2.79890 R12 2.04698 -0.00005 0.00015 -0.00019 -0.00004 2.04694 R13 2.27148 0.00011 0.00004 0.00010 0.00014 2.27162 R14 2.09311 -0.00009 0.00011 -0.00032 -0.00020 2.09291 A1 2.07754 -0.00007 0.00001 -0.00036 -0.00035 2.07719 A2 2.08882 0.00009 0.00005 0.00052 0.00057 2.08938 A3 2.11682 -0.00002 -0.00005 -0.00016 -0.00021 2.11661 A4 2.12375 0.00021 0.00002 0.00083 0.00086 2.12461 A5 2.07890 -0.00009 0.00001 -0.00036 -0.00035 2.07855 A6 2.08053 -0.00012 -0.00003 -0.00047 -0.00051 2.08003 A7 2.07153 -0.00011 0.00001 -0.00054 -0.00053 2.07100 A8 2.09323 0.00011 0.00005 0.00061 0.00066 2.09389 A9 2.11843 0.00000 -0.00006 -0.00007 -0.00013 2.11830 A10 2.10248 -0.00002 -0.00002 -0.00002 -0.00003 2.10245 A11 2.09117 -0.00004 -0.00006 -0.00029 -0.00035 2.09082 A12 2.08954 0.00006 0.00008 0.00031 0.00038 2.08992 A13 2.09456 0.00003 0.00000 0.00020 0.00020 2.09476 A14 2.08915 -0.00001 -0.00007 -0.00007 -0.00015 2.08900 A15 2.09948 -0.00002 0.00007 -0.00013 -0.00006 2.09943 A16 2.09651 -0.00003 -0.00003 -0.00012 -0.00014 2.09637 A17 2.11366 -0.00003 -0.00006 -0.00022 -0.00028 2.11339 A18 2.07301 0.00006 0.00009 0.00033 0.00042 2.07343 A19 2.16641 -0.00005 -0.00012 -0.00021 -0.00033 2.16608 A20 2.00820 0.00003 0.00022 0.00012 0.00034 2.00854 A21 2.10857 0.00002 -0.00010 0.00009 -0.00001 2.10857 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 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.083652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001025 0.000000 -0.000327 2 6 0 -0.000095 0.000000 1.390527 3 6 0 1.179118 0.000000 2.118618 4 6 0 2.384175 0.000000 1.432720 5 6 0 2.403913 0.000000 0.042917 6 6 0 1.207149 0.000000 -0.671477 7 1 0 1.245625 0.000000 -1.753987 8 6 0 3.700863 0.000000 -0.672363 9 8 0 3.810440 0.000000 -1.869447 10 1 0 4.596388 0.000000 -0.020722 11 1 0 3.318169 0.000000 1.984143 12 1 0 1.146623 0.000000 3.199541 13 17 0 -1.519139 0.000000 2.237072 14 1 0 -0.940843 0.000000 -0.535838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390854 0.000000 3 C 2.425420 1.385878 0.000000 4 C 2.782589 2.384643 1.386585 0.000000 5 C 2.405327 2.755959 2.410116 1.389943 0.000000 6 C 1.382074 2.389414 2.790235 2.411023 1.393773 7 H 2.151619 3.382276 3.873176 3.383991 2.137872 8 C 3.762394 4.237052 3.761486 2.482951 1.481116 9 O 4.245100 5.014739 4.777920 3.597018 2.373911 10 H 4.597459 4.808251 4.031689 2.646957 2.193398 11 H 3.867191 3.370943 2.143274 1.084625 2.145745 12 H 3.399448 2.141844 1.081412 2.157125 3.397801 13 Cl 2.703816 1.739003 2.700855 3.985328 4.494959 14 H 1.081679 2.143802 3.397111 3.864061 3.394459 6 7 8 9 10 6 C 0.000000 7 H 1.083194 0.000000 8 C 2.493714 2.682928 0.000000 9 O 2.865703 2.567412 1.202088 0.000000 10 H 3.451148 3.772508 1.107520 2.008855 0.000000 11 H 3.392450 4.274231 2.683930 3.884905 2.377673 12 H 3.871491 4.954517 4.638511 5.726304 4.719213 13 Cl 3.986515 4.855149 5.976055 6.728143 6.518996 14 H 2.152271 2.502905 4.643714 4.934897 5.561140 11 12 13 14 11 H 0.000000 12 H 2.488534 0.000000 13 Cl 4.843915 2.834190 0.000000 14 H 4.948685 4.279085 2.832570 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.286617 0.000000 2 6 0 -1.190777 0.567921 0.000000 3 6 0 -1.205723 -0.817877 0.000000 4 6 0 0.003743 -1.495969 0.000000 5 6 0 1.204289 -0.795518 0.000000 6 6 0 1.198444 0.598243 0.000000 7 1 0 2.145467 1.124034 0.000000 8 6 0 2.486353 -1.537150 0.000000 9 8 0 3.568206 -1.013118 0.000000 10 1 0 2.390458 -2.640511 0.000000 11 1 0 0.013541 -2.580550 0.000000 12 1 0 -2.148299 -1.347972 0.000000 13 17 0 -2.699904 1.432021 0.000000 14 1 0 -0.026432 2.367973 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1076960 0.6950566 0.6118024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 453.1766177466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.77D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-13362/124217/Gau-7206.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 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") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RM062X) = -805.129446869 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147601 0.000000000 0.000052041 2 6 0.000259219 0.000000000 -0.000141048 3 6 -0.000117872 0.000000000 0.000114780 4 6 0.000056473 0.000000000 -0.000059024 5 6 -0.000015167 0.000000000 0.000035843 6 6 0.000055369 0.000000000 -0.000019118 7 1 -0.000011872 0.000000000 0.000044837 8 6 0.000002862 0.000000000 0.000001400 9 8 -0.000001753 0.000000000 -0.000014014 10 1 -0.000037971 0.000000000 -0.000032428 11 1 -0.000023509 0.000000000 -0.000026493 12 1 0.000026890 0.000000000 -0.000053115 13 17 -0.000088550 0.000000000 0.000065776 14 1 0.000043482 0.000000000 0.000030565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259219 RMS 0.000064534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109378 RMS 0.000028240 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.41D-06 DEPred=-1.08D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-03 DXNew= 5.0454D-01 8.6766D-03 Trust test= 1.30D+00 RLast= 2.89D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01031 0.01031 0.01851 0.02212 0.02239 Eigenvalues --- 0.02254 0.02256 0.02270 0.02272 0.02278 Eigenvalues --- 0.02296 0.14921 0.16000 0.16000 0.16040 Eigenvalues --- 0.16068 0.19271 0.22008 0.22234 0.23401 Eigenvalues --- 0.25007 0.25065 0.27506 0.33111 0.34718 Eigenvalues --- 0.35634 0.35854 0.35978 0.37614 0.42700 Eigenvalues --- 0.43487 0.47141 0.47445 0.47878 0.52284 Eigenvalues --- 1.03912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.02526274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31762 -0.33322 0.01560 Iteration 1 RMS(Cart)= 0.00008002 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.10D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 -0.00007 -0.00020 0.00000 -0.00020 2.62813 R2 2.61174 0.00002 -0.00005 0.00013 0.00009 2.61183 R3 2.04408 -0.00005 -0.00003 -0.00012 -0.00015 2.04393 R4 2.61893 -0.00006 -0.00026 0.00006 -0.00019 2.61874 R5 3.28624 0.00011 0.00052 0.00010 0.00062 3.28686 R6 2.62027 0.00003 0.00001 0.00012 0.00013 2.62040 R7 2.04357 -0.00006 -0.00003 -0.00013 -0.00016 2.04341 R8 2.62661 -0.00004 -0.00009 0.00000 -0.00009 2.62652 R9 2.04964 -0.00004 -0.00005 -0.00005 -0.00010 2.04955 R10 2.63385 -0.00003 -0.00014 0.00007 -0.00006 2.63378 R11 2.79890 -0.00001 -0.00005 0.00004 -0.00001 2.79890 R12 2.04694 -0.00004 -0.00005 -0.00007 -0.00012 2.04682 R13 2.27162 0.00000 0.00003 -0.00001 0.00002 2.27164 R14 2.09291 -0.00004 -0.00009 -0.00004 -0.00013 2.09278 A1 2.07719 -0.00004 -0.00011 -0.00013 -0.00025 2.07694 A2 2.08938 0.00003 0.00017 0.00004 0.00021 2.08960 A3 2.11661 0.00001 -0.00005 0.00009 0.00003 2.11665 A4 2.12461 0.00007 0.00027 0.00014 0.00041 2.12502 A5 2.07855 -0.00004 -0.00011 -0.00010 -0.00022 2.07833 A6 2.08003 -0.00003 -0.00015 -0.00004 -0.00019 2.07983 A7 2.07100 -0.00004 -0.00017 -0.00008 -0.00025 2.07075 A8 2.09389 0.00003 0.00020 0.00006 0.00026 2.09415 A9 2.11830 0.00001 -0.00003 0.00002 -0.00001 2.11829 A10 2.10245 0.00000 -0.00001 0.00002 0.00001 2.10246 A11 2.09082 0.00000 -0.00010 0.00007 -0.00003 2.09079 A12 2.08992 0.00000 0.00010 -0.00008 0.00002 2.08994 A13 2.09476 0.00001 0.00006 -0.00001 0.00006 2.09482 A14 2.08900 0.00001 -0.00003 0.00003 0.00000 2.08900 A15 2.09943 -0.00001 -0.00004 -0.00002 -0.00006 2.09937 A16 2.09637 0.00000 -0.00004 0.00006 0.00002 2.09639 A17 2.11339 0.00000 -0.00007 0.00003 -0.00004 2.11335 A18 2.07343 0.00000 0.00011 -0.00009 0.00002 2.07345 A19 2.16608 0.00002 -0.00007 0.00014 0.00006 2.16614 A20 2.00854 -0.00002 0.00005 -0.00009 -0.00004 2.00850 A21 2.10857 0.00000 0.00002 -0.00005 -0.00003 2.10854 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 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.088838D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3821 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0817 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3859 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.739 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0814 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4811 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2021 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1075 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0142 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7129 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.2729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7311 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 119.0921 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.1768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6595 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.9709 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.3697 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4615 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7949 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.7436 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0209 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6908 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2883 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1129 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.0881 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.799 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.1072 -DE/DX = 0.0 ! ! A20 A(5,8,10) 115.0808 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001025 0.000000 -0.000327 2 6 0 -0.000095 0.000000 1.390527 3 6 0 1.179118 0.000000 2.118618 4 6 0 2.384175 0.000000 1.432720 5 6 0 2.403913 0.000000 0.042917 6 6 0 1.207149 0.000000 -0.671477 7 1 0 1.245625 0.000000 -1.753987 8 6 0 3.700863 0.000000 -0.672363 9 8 0 3.810440 0.000000 -1.869447 10 1 0 4.596388 0.000000 -0.020722 11 1 0 3.318169 0.000000 1.984143 12 1 0 1.146623 0.000000 3.199541 13 17 0 -1.519139 0.000000 2.237072 14 1 0 -0.940843 0.000000 -0.535838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390854 0.000000 3 C 2.425420 1.385878 0.000000 4 C 2.782589 2.384643 1.386585 0.000000 5 C 2.405327 2.755959 2.410116 1.389943 0.000000 6 C 1.382074 2.389414 2.790235 2.411023 1.393773 7 H 2.151619 3.382276 3.873176 3.383991 2.137872 8 C 3.762394 4.237052 3.761486 2.482951 1.481116 9 O 4.245100 5.014739 4.777920 3.597018 2.373911 10 H 4.597459 4.808251 4.031689 2.646957 2.193398 11 H 3.867191 3.370943 2.143274 1.084625 2.145745 12 H 3.399448 2.141844 1.081412 2.157125 3.397801 13 Cl 2.703816 1.739003 2.700855 3.985328 4.494959 14 H 1.081679 2.143802 3.397111 3.864061 3.394459 6 7 8 9 10 6 C 0.000000 7 H 1.083194 0.000000 8 C 2.493714 2.682928 0.000000 9 O 2.865703 2.567412 1.202088 0.000000 10 H 3.451148 3.772508 1.107520 2.008855 0.000000 11 H 3.392450 4.274231 2.683930 3.884905 2.377673 12 H 3.871491 4.954517 4.638511 5.726304 4.719213 13 Cl 3.986515 4.855149 5.976055 6.728143 6.518996 14 H 2.152271 2.502905 4.643714 4.934897 5.561140 11 12 13 14 11 H 0.000000 12 H 2.488534 0.000000 13 Cl 4.843915 2.834190 0.000000 14 H 4.948685 4.279085 2.832570 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.286617 0.000000 2 6 0 -1.190777 0.567921 0.000000 3 6 0 -1.205723 -0.817877 0.000000 4 6 0 0.003743 -1.495969 0.000000 5 6 0 1.204289 -0.795518 0.000000 6 6 0 1.198444 0.598243 0.000000 7 1 0 2.145467 1.124034 0.000000 8 6 0 2.486353 -1.537150 0.000000 9 8 0 3.568206 -1.013118 0.000000 10 1 0 2.390458 -2.640511 0.000000 11 1 0 0.013541 -2.580550 0.000000 12 1 0 -2.148299 -1.347972 0.000000 13 17 0 -2.699904 1.432021 0.000000 14 1 0 -0.026432 2.367973 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1076960 0.6950566 0.6118024 ********************************************************************** 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -102.69066 -19.63492 -10.64073 -10.62996 -10.57873 Alpha occ. eigenvalues -- -10.57444 -10.57361 -10.57269 -10.57075 -9.83324 Alpha occ. eigenvalues -- -7.55831 -7.55174 -7.55153 -1.18794 -1.02086 Alpha occ. eigenvalues -- -0.96300 -0.88112 -0.86589 -0.74591 -0.72850 Alpha occ. eigenvalues -- -0.67542 -0.61489 -0.57830 -0.55761 -0.53301 Alpha occ. eigenvalues -- -0.52529 -0.52184 -0.50492 -0.47540 -0.45773 Alpha occ. eigenvalues -- -0.44096 -0.41401 -0.39295 -0.34593 -0.34130 Alpha occ. eigenvalues -- -0.31964 Alpha virt. eigenvalues -- -0.04749 -0.01038 0.00528 0.01767 0.02583 Alpha virt. eigenvalues -- 0.03215 0.03302 0.04857 0.05670 0.05863 Alpha virt. eigenvalues -- 0.06440 0.07278 0.07792 0.08606 0.08611 Alpha virt. eigenvalues -- 0.09507 0.11136 0.11340 0.13080 0.13191 Alpha virt. eigenvalues -- 0.14098 0.14372 0.14590 0.15048 0.16072 Alpha virt. eigenvalues -- 0.17302 0.17741 0.18737 0.19326 0.20482 Alpha virt. eigenvalues -- 0.20650 0.20974 0.21880 0.22187 0.23160 Alpha virt. eigenvalues -- 0.23407 0.24037 0.24685 0.25678 0.26997 Alpha virt. eigenvalues -- 0.27445 0.28551 0.29011 0.30205 0.31192 Alpha virt. eigenvalues -- 0.32754 0.33168 0.34141 0.35440 0.37609 Alpha virt. eigenvalues -- 0.41208 0.42904 0.44353 0.45766 0.46584 Alpha virt. eigenvalues -- 0.46935 0.49054 0.50098 0.51239 0.52478 Alpha virt. eigenvalues -- 0.53381 0.53833 0.54142 0.54198 0.54541 Alpha virt. eigenvalues -- 0.54751 0.57179 0.59404 0.60221 0.61089 Alpha virt. eigenvalues -- 0.63007 0.63012 0.65600 0.66069 0.68087 Alpha virt. eigenvalues -- 0.68763 0.69676 0.70321 0.71319 0.72122 Alpha virt. eigenvalues -- 0.72665 0.74172 0.77722 0.79336 0.79645 Alpha virt. eigenvalues -- 0.80553 0.81851 0.83045 0.83076 0.83121 Alpha virt. eigenvalues -- 0.85235 0.85302 0.86706 0.88298 0.91164 Alpha virt. eigenvalues -- 0.93348 0.94383 0.96288 0.96629 0.98404 Alpha virt. eigenvalues -- 1.04260 1.06083 1.07562 1.09101 1.10578 Alpha virt. eigenvalues -- 1.15109 1.17712 1.18074 1.20416 1.22097 Alpha virt. eigenvalues -- 1.22970 1.23814 1.25683 1.28004 1.29665 Alpha virt. eigenvalues -- 1.31097 1.33585 1.35080 1.36045 1.36707 Alpha virt. eigenvalues -- 1.37265 1.42470 1.47762 1.50426 1.52119 Alpha virt. eigenvalues -- 1.56846 1.60218 1.62127 1.63728 1.63996 Alpha virt. eigenvalues -- 1.64949 1.72172 1.77737 1.78037 1.79167 Alpha virt. eigenvalues -- 1.79604 1.82819 1.86069 1.92871 1.93194 Alpha virt. eigenvalues -- 1.98825 2.09696 2.10501 2.13636 2.23112 Alpha virt. eigenvalues -- 2.31221 2.31566 2.35461 2.40046 2.40321 Alpha virt. eigenvalues -- 2.41250 2.48344 2.49718 2.51841 2.51968 Alpha virt. eigenvalues -- 2.55485 2.60189 2.62130 2.64322 2.67980 Alpha virt. eigenvalues -- 2.71690 2.74992 2.75960 2.77359 2.77657 Alpha virt. eigenvalues -- 2.78195 2.85122 2.86461 2.89679 2.89712 Alpha virt. eigenvalues -- 2.92539 2.95424 2.97981 3.03164 3.07357 Alpha virt. eigenvalues -- 3.10369 3.11711 3.13078 3.15558 3.16482 Alpha virt. eigenvalues -- 3.21619 3.26648 3.29357 3.30662 3.31662 Alpha virt. eigenvalues -- 3.35052 3.35383 3.37300 3.40991 3.42983 Alpha virt. eigenvalues -- 3.44868 3.45460 3.46456 3.47630 3.55453 Alpha virt. eigenvalues -- 3.55921 3.56425 3.57755 3.58970 3.59561 Alpha virt. eigenvalues -- 3.60115 3.60315 3.63666 3.66852 3.74164 Alpha virt. eigenvalues -- 3.74650 3.77517 3.82988 3.85994 3.88881 Alpha virt. eigenvalues -- 3.93135 3.94799 3.96261 4.00633 4.03579 Alpha virt. eigenvalues -- 4.05901 4.10802 4.18143 4.43573 4.49840 Alpha virt. eigenvalues -- 4.64756 4.79092 4.87374 5.14259 5.27431 Alpha virt. eigenvalues -- 5.35848 6.13775 6.79727 6.86078 7.00211 Alpha virt. eigenvalues -- 7.19629 7.23235 10.06742 23.69928 24.02745 Alpha virt. eigenvalues -- 24.07638 24.10219 24.16624 24.20557 24.24235 Alpha virt. eigenvalues -- 25.96947 26.37351 27.46974 50.09817 216.18078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.521774 -1.404506 -5.527611 -1.214616 -0.076780 -0.865730 2 C -1.404506 11.755002 -1.691896 -0.222229 -1.933932 -0.376614 3 C -5.527611 -1.691896 14.731444 -0.591779 0.364139 -1.673694 4 C -1.214616 -0.222229 -0.591779 8.651445 -0.292660 -0.272799 5 C -0.076780 -1.933932 0.364139 -0.292660 7.553008 0.701986 6 C -0.865730 -0.376614 -1.673694 -0.272799 0.701986 8.705374 7 H -0.047979 0.010628 -0.009081 0.019993 0.015966 0.370604 8 C 0.344511 -0.222350 0.244745 0.035584 -0.751598 -0.228013 9 O 0.075734 -0.011059 0.030412 -0.010624 0.035835 -0.198215 10 H 0.001230 0.006941 0.048105 0.160894 -0.180866 -0.110298 11 H 0.003450 0.009691 0.018227 0.335154 -0.015822 -0.009249 12 H 0.032170 0.075227 0.258612 0.009725 -0.020957 -0.003291 13 Cl 0.448323 -1.179614 0.399445 0.115946 0.069803 0.041432 14 H 0.281840 0.050471 0.030305 -0.003823 -0.004312 -0.003911 7 8 9 10 11 12 1 C -0.047979 0.344511 0.075734 0.001230 0.003450 0.032170 2 C 0.010628 -0.222350 -0.011059 0.006941 0.009691 0.075227 3 C -0.009081 0.244745 0.030412 0.048105 0.018227 0.258612 4 C 0.019993 0.035584 -0.010624 0.160894 0.335154 0.009725 5 C 0.015966 -0.751598 0.035835 -0.180866 -0.015822 -0.020957 6 C 0.370604 -0.228013 -0.198215 -0.110298 -0.009249 -0.003291 7 H 0.482233 -0.011351 0.005319 0.000170 -0.000227 0.000038 8 C -0.011351 5.861607 0.385180 0.413550 -0.003050 -0.002637 9 O 0.005319 0.385180 8.111140 -0.057470 0.000554 -0.000008 10 H 0.000170 0.413550 -0.057470 0.592195 0.006299 0.000054 11 H -0.000227 -0.003050 0.000554 0.006299 0.516104 -0.003455 12 H 0.000038 -0.002637 -0.000008 0.000054 -0.003455 0.504046 13 Cl -0.000277 -0.005820 0.000354 0.000198 -0.000078 -0.010134 14 H -0.003183 -0.002368 0.000132 0.000024 0.000046 -0.000048 13 14 1 C 0.448323 0.281840 2 C -1.179614 0.050471 3 C 0.399445 0.030305 4 C 0.115946 -0.003823 5 C 0.069803 -0.004312 6 C 0.041432 -0.003911 7 H -0.000277 -0.003183 8 C -0.005820 -0.002368 9 O 0.000354 0.000132 10 H 0.000198 0.000024 11 H -0.000078 0.000046 12 H -0.010134 -0.000048 13 Cl 17.125018 -0.009684 14 H -0.009684 0.502919 Mulliken charges: 1 1 C -0.571808 2 C 1.134241 3 C -0.631373 4 C -0.720211 5 C 0.536189 6 C -0.077582 7 H 0.167147 8 C -0.057991 9 O -0.367284 10 H 0.118974 11 H 0.142357 12 H 0.160657 13 Cl 0.005091 14 H 0.161593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.410215 2 C 1.134241 3 C -0.470715 4 C -0.577854 5 C 0.536189 6 C 0.089564 8 C 0.060983 9 O -0.367284 13 Cl 0.005091 Electronic spatial extent (au): = 1662.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8901 Y= -0.9940 Z= 0.0000 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3882 YY= -50.8842 ZZ= -61.1836 XY= 3.8667 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9029 YY= 10.6011 ZZ= 0.3017 XY= 3.8667 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.6206 YYY= -6.6627 ZZZ= 0.0000 XYY= 5.3071 XXY= 8.7050 XXZ= 0.0000 XZZ= 1.7905 YZZ= 0.8051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1723.2085 YYYY= -548.9406 ZZZZ= -68.0581 XXXY= 327.3079 XXXZ= 0.0000 YYYX= 256.0706 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -333.3308 XXZZ= -260.0789 YYZZ= -117.4611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 88.6555 N-N= 4.531766177466D+02 E-N=-2.803409300964D+03 KE= 8.029158345646D+02 Symmetry A' KE= 7.469892453647D+02 Symmetry A" KE= 5.592658919986D+01 B after Tr= 0.001314 0.000000 -0.001108 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 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 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 Cl,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39085385 B2=1.38587821 B3=1.38658516 B4=1.38994336 B5=1.38207394 B6=1.08319376 B7=1.48111627 B8=1.20208844 B9=1.10752032 B10=1.08462515 B11=1.08141173 B12=1.73900329 B13=1.08167928 A1=121.73107004 A2=118.6594669 A3=120.46145306 A4=119.01420338 A5=121.0881394 A6=120.28826493 A7=124.10722133 A8=115.08081124 A9=119.74360162 A10=121.369657 A11=119.09210737 A12=119.71292319 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\6-311+G(2d,p)\C7H5Cl1O1\ZDANOVSKAIA\ 14-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\21. 4-chlorobenzaldehyde\\0,1\C,-0.0010257341,0.,-0.0003253029\C,-0.000095 7214,0.,1.390528234\C,1.1791168894,0.,2.118618913\C,2.3841741581,0.,1. 4327214051\C,2.4039125913,0.,0.042918201\C,1.2071487248,0.,-0.67147568 74\H,1.245624715,0.,-1.7539858826\C,3.7008627035,0.,-0.6723620343\O,3. 8104393674,0.,-1.8694458125\H,4.5963875929,0.,-0.0207206949\H,3.318168 0136,0.,1.9841442925\H,1.1466226371,0.,3.199542338\Cl,-1.5191392698,0. ,2.2370736586\H,-0.940843825,0.,-0.5358362858\\Version=EM64L-G09RevD.0 1\State=1-A'\HF=-805.1294469\RMSD=4.464e-09\RMSF=6.453e-05\Dipole=-0.0 488783,0.,0.8387441\Quadrupole=1.0804277,0.2243427,-1.3047704,0.,8.410 931,0.\PG=CS [SG(C7H5Cl1O1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 23 minutes 35.1 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:49:53 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/124217/Gau-7206.chk" ------------------------ 21. 4-chlorobenzaldehyde ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0010249874,0.,-0.0003265414 C,0,-0.0000949747,0.,1.3905269955 C,0,1.1791176361,0.,2.1186176745 C,0,2.3841749048,0.,1.4327201666 C,0,2.4039133379,0.,0.0429169626 C,0,1.2071494715,0.,-0.6714769259 H,0,1.2456254617,0.,-1.7539871211 C,0,3.7008634502,0.,-0.6723632728 O,0,3.8104401141,0.,-1.869447051 H,0,4.5963883396,0.,-0.0207219334 H,0,3.3181687602,0.,1.9841430541 H,0,1.1466233838,0.,3.1995410995 Cl,0,-1.5191385231,0.,2.2370724202 H,0,-0.9408430783,0.,-0.5358375242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3821 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3859 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.739 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3899 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3938 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4811 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0832 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2021 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1075 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0142 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.7129 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 121.2729 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7311 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.0921 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.1768 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.6595 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.9709 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 121.3697 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4615 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.7949 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.7436 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0209 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.6908 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.2883 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1129 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.0881 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.799 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.1072 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 115.0808 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 120.812 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 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(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.001025 0.000000 -0.000327 2 6 0 -0.000095 0.000000 1.390527 3 6 0 1.179118 0.000000 2.118618 4 6 0 2.384175 0.000000 1.432720 5 6 0 2.403913 0.000000 0.042917 6 6 0 1.207149 0.000000 -0.671477 7 1 0 1.245625 0.000000 -1.753987 8 6 0 3.700863 0.000000 -0.672363 9 8 0 3.810440 0.000000 -1.869447 10 1 0 4.596388 0.000000 -0.020722 11 1 0 3.318169 0.000000 1.984143 12 1 0 1.146623 0.000000 3.199541 13 17 0 -1.519139 0.000000 2.237072 14 1 0 -0.940843 0.000000 -0.535838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390854 0.000000 3 C 2.425420 1.385878 0.000000 4 C 2.782589 2.384643 1.386585 0.000000 5 C 2.405327 2.755959 2.410116 1.389943 0.000000 6 C 1.382074 2.389414 2.790235 2.411023 1.393773 7 H 2.151619 3.382276 3.873176 3.383991 2.137872 8 C 3.762394 4.237052 3.761486 2.482951 1.481116 9 O 4.245100 5.014739 4.777920 3.597018 2.373911 10 H 4.597459 4.808251 4.031689 2.646957 2.193398 11 H 3.867191 3.370943 2.143274 1.084625 2.145745 12 H 3.399448 2.141844 1.081412 2.157125 3.397801 13 Cl 2.703816 1.739003 2.700855 3.985328 4.494959 14 H 1.081679 2.143802 3.397111 3.864061 3.394459 6 7 8 9 10 6 C 0.000000 7 H 1.083194 0.000000 8 C 2.493714 2.682928 0.000000 9 O 2.865703 2.567412 1.202088 0.000000 10 H 3.451148 3.772508 1.107520 2.008855 0.000000 11 H 3.392450 4.274231 2.683930 3.884905 2.377673 12 H 3.871491 4.954517 4.638511 5.726304 4.719213 13 Cl 3.986515 4.855149 5.976055 6.728143 6.518996 14 H 2.152271 2.502905 4.643714 4.934897 5.561140 11 12 13 14 11 H 0.000000 12 H 2.488534 0.000000 13 Cl 4.843915 2.834190 0.000000 14 H 4.948685 4.279085 2.832570 0.000000 Stoichiometry C7H5ClO Framework group CS[SG(C7H5ClO)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.286617 0.000000 2 6 0 -1.190777 0.567921 0.000000 3 6 0 -1.205723 -0.817877 0.000000 4 6 0 0.003743 -1.495969 0.000000 5 6 0 1.204289 -0.795518 0.000000 6 6 0 1.198444 0.598243 0.000000 7 1 0 2.145467 1.124034 0.000000 8 6 0 2.486353 -1.537150 0.000000 9 8 0 3.568206 -1.013118 0.000000 10 1 0 2.390458 -2.640511 0.000000 11 1 0 0.013541 -2.580550 0.000000 12 1 0 -2.148299 -1.347972 0.000000 13 17 0 -2.699904 1.432021 0.000000 14 1 0 -0.026432 2.367973 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1076960 0.6950566 0.6118024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 220 symmetry adapted cartesian basis functions of A' symmetry. There are 79 symmetry adapted cartesian basis functions of A" symmetry. There are 202 symmetry adapted basis functions of A' symmetry. There are 79 symmetry adapted basis functions of A" symmetry. 281 basis functions, 435 primitive gaussians, 299 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 453.1766177466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 281 RedAO= T EigKep= 2.77D-06 NBF= 202 79 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 202 79 Initial guess from the checkpoint file: "/scratch/webmo-13362/124217/Gau-7206.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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') 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(RM062X) = -805.129446869 A.U. after 2 cycles NFock= 2 Conv=0.13D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 281 NBasis= 281 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 281 NOA= 36 NOB= 36 NVA= 245 NVB= 245 **** Warning!!: The largest alpha MO coefficient is 0.21048745D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.96D-14 2.22D-09 XBig12= 1.01D+02 6.22D+00. AX will form 45 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.96D-14 2.22D-09 XBig12= 1.33D+01 4.74D-01. 42 vectors produced by pass 2 Test12= 1.96D-14 2.22D-09 XBig12= 2.75D-01 1.34D-01. 42 vectors produced by pass 3 Test12= 1.96D-14 2.22D-09 XBig12= 3.31D-03 7.04D-03. 42 vectors produced by pass 4 Test12= 1.96D-14 2.22D-09 XBig12= 2.80D-05 7.18D-04. 42 vectors produced by pass 5 Test12= 1.96D-14 2.22D-09 XBig12= 1.86D-07 4.76D-05. 38 vectors produced by pass 6 Test12= 1.96D-14 2.22D-09 XBig12= 7.75D-10 3.76D-06. 20 vectors produced by pass 7 Test12= 1.96D-14 2.22D-09 XBig12= 3.14D-12 2.68D-07. 18 vectors produced by pass 8 Test12= 1.96D-14 2.22D-09 XBig12= 3.03D-13 9.28D-08. 16 vectors produced by pass 9 Test12= 1.96D-14 2.22D-09 XBig12= 5.11D-14 4.59D-08. 13 vectors produced by pass 10 Test12= 1.96D-14 2.22D-09 XBig12= 2.81D-15 7.20D-09. 7 vectors produced by pass 11 Test12= 1.96D-14 2.22D-09 XBig12= 3.56D-16 3.30D-09. 4 vectors produced by pass 12 Test12= 1.96D-14 2.22D-09 XBig12= 3.96D-16 4.09D-09. 4 vectors produced by pass 13 Test12= 1.96D-14 2.22D-09 XBig12= 7.94D-16 3.41D-09. 3 vectors produced by pass 14 Test12= 1.96D-14 2.22D-09 XBig12= 4.90D-16 3.16D-09. 3 vectors produced by pass 15 Test12= 1.96D-14 2.22D-09 XBig12= 9.17D-16 4.31D-09. 3 vectors produced by pass 16 Test12= 1.96D-14 2.22D-09 XBig12= 8.05D-16 3.93D-09. 3 vectors produced by pass 17 Test12= 1.96D-14 2.22D-09 XBig12= 1.50D-15 8.62D-09. 2 vectors produced by pass 18 Test12= 1.96D-14 2.22D-09 XBig12= 8.49D-16 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 389 with 45 vectors. Isotropic polarizability for W= 0.000000 97.08 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") Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -102.69066 -19.63492 -10.64073 -10.62996 -10.57873 Alpha occ. eigenvalues -- -10.57444 -10.57361 -10.57269 -10.57075 -9.83324 Alpha occ. eigenvalues -- -7.55831 -7.55174 -7.55153 -1.18794 -1.02086 Alpha occ. eigenvalues -- -0.96300 -0.88112 -0.86589 -0.74591 -0.72850 Alpha occ. eigenvalues -- -0.67542 -0.61489 -0.57830 -0.55761 -0.53301 Alpha occ. eigenvalues -- -0.52529 -0.52184 -0.50492 -0.47540 -0.45773 Alpha occ. eigenvalues -- -0.44096 -0.41401 -0.39295 -0.34593 -0.34130 Alpha occ. eigenvalues -- -0.31964 Alpha virt. eigenvalues -- -0.04749 -0.01038 0.00528 0.01767 0.02583 Alpha virt. eigenvalues -- 0.03215 0.03302 0.04857 0.05670 0.05863 Alpha virt. eigenvalues -- 0.06440 0.07278 0.07792 0.08606 0.08611 Alpha virt. eigenvalues -- 0.09507 0.11136 0.11340 0.13080 0.13191 Alpha virt. eigenvalues -- 0.14098 0.14372 0.14590 0.15048 0.16072 Alpha virt. eigenvalues -- 0.17302 0.17741 0.18737 0.19326 0.20482 Alpha virt. eigenvalues -- 0.20650 0.20974 0.21880 0.22187 0.23160 Alpha virt. eigenvalues -- 0.23407 0.24037 0.24685 0.25678 0.26997 Alpha virt. eigenvalues -- 0.27445 0.28551 0.29011 0.30205 0.31192 Alpha virt. eigenvalues -- 0.32754 0.33168 0.34141 0.35440 0.37609 Alpha virt. eigenvalues -- 0.41208 0.42904 0.44353 0.45766 0.46584 Alpha virt. eigenvalues -- 0.46935 0.49054 0.50098 0.51239 0.52478 Alpha virt. eigenvalues -- 0.53381 0.53833 0.54142 0.54198 0.54541 Alpha virt. eigenvalues -- 0.54751 0.57179 0.59404 0.60221 0.61089 Alpha virt. eigenvalues -- 0.63007 0.63012 0.65600 0.66069 0.68087 Alpha virt. eigenvalues -- 0.68763 0.69676 0.70321 0.71319 0.72122 Alpha virt. eigenvalues -- 0.72665 0.74172 0.77722 0.79336 0.79645 Alpha virt. eigenvalues -- 0.80553 0.81851 0.83045 0.83076 0.83121 Alpha virt. eigenvalues -- 0.85235 0.85302 0.86706 0.88298 0.91164 Alpha virt. eigenvalues -- 0.93348 0.94383 0.96288 0.96629 0.98404 Alpha virt. eigenvalues -- 1.04260 1.06083 1.07562 1.09101 1.10578 Alpha virt. eigenvalues -- 1.15109 1.17712 1.18074 1.20416 1.22097 Alpha virt. eigenvalues -- 1.22970 1.23814 1.25683 1.28004 1.29665 Alpha virt. eigenvalues -- 1.31097 1.33585 1.35080 1.36045 1.36707 Alpha virt. eigenvalues -- 1.37265 1.42470 1.47762 1.50426 1.52119 Alpha virt. eigenvalues -- 1.56846 1.60218 1.62127 1.63728 1.63996 Alpha virt. eigenvalues -- 1.64949 1.72172 1.77737 1.78037 1.79167 Alpha virt. eigenvalues -- 1.79604 1.82819 1.86069 1.92871 1.93194 Alpha virt. eigenvalues -- 1.98825 2.09696 2.10501 2.13636 2.23112 Alpha virt. eigenvalues -- 2.31221 2.31566 2.35461 2.40046 2.40321 Alpha virt. eigenvalues -- 2.41250 2.48344 2.49718 2.51841 2.51968 Alpha virt. eigenvalues -- 2.55485 2.60189 2.62130 2.64322 2.67980 Alpha virt. eigenvalues -- 2.71690 2.74992 2.75960 2.77359 2.77657 Alpha virt. eigenvalues -- 2.78195 2.85122 2.86461 2.89679 2.89712 Alpha virt. eigenvalues -- 2.92539 2.95424 2.97981 3.03164 3.07357 Alpha virt. eigenvalues -- 3.10369 3.11711 3.13078 3.15558 3.16482 Alpha virt. eigenvalues -- 3.21619 3.26648 3.29357 3.30662 3.31662 Alpha virt. eigenvalues -- 3.35052 3.35383 3.37300 3.40991 3.42983 Alpha virt. eigenvalues -- 3.44868 3.45460 3.46456 3.47630 3.55453 Alpha virt. eigenvalues -- 3.55921 3.56425 3.57755 3.58970 3.59561 Alpha virt. eigenvalues -- 3.60115 3.60315 3.63666 3.66852 3.74164 Alpha virt. eigenvalues -- 3.74650 3.77517 3.82988 3.85994 3.88881 Alpha virt. eigenvalues -- 3.93135 3.94799 3.96261 4.00633 4.03579 Alpha virt. eigenvalues -- 4.05901 4.10802 4.18143 4.43573 4.49840 Alpha virt. eigenvalues -- 4.64756 4.79092 4.87374 5.14259 5.27431 Alpha virt. eigenvalues -- 5.35848 6.13775 6.79727 6.86078 7.00211 Alpha virt. eigenvalues -- 7.19629 7.23235 10.06742 23.69928 24.02745 Alpha virt. eigenvalues -- 24.07638 24.10219 24.16624 24.20557 24.24235 Alpha virt. eigenvalues -- 25.96947 26.37351 27.46974 50.09817 216.18078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.521776 -1.404506 -5.527613 -1.214615 -0.076780 -0.865731 2 C -1.404506 11.755003 -1.691897 -0.222229 -1.933932 -0.376614 3 C -5.527613 -1.691897 14.731446 -0.591779 0.364139 -1.673694 4 C -1.214615 -0.222229 -0.591779 8.651445 -0.292661 -0.272799 5 C -0.076780 -1.933932 0.364139 -0.292661 7.553009 0.701986 6 C -0.865731 -0.376614 -1.673694 -0.272799 0.701986 8.705374 7 H -0.047979 0.010628 -0.009081 0.019993 0.015966 0.370604 8 C 0.344511 -0.222350 0.244745 0.035584 -0.751598 -0.228013 9 O 0.075734 -0.011059 0.030412 -0.010624 0.035835 -0.198215 10 H 0.001230 0.006941 0.048105 0.160894 -0.180866 -0.110298 11 H 0.003450 0.009691 0.018227 0.335154 -0.015822 -0.009249 12 H 0.032170 0.075227 0.258612 0.009725 -0.020957 -0.003291 13 Cl 0.448323 -1.179614 0.399445 0.115946 0.069803 0.041433 14 H 0.281840 0.050471 0.030305 -0.003823 -0.004312 -0.003911 7 8 9 10 11 12 1 C -0.047979 0.344511 0.075734 0.001230 0.003450 0.032170 2 C 0.010628 -0.222350 -0.011059 0.006941 0.009691 0.075227 3 C -0.009081 0.244745 0.030412 0.048105 0.018227 0.258612 4 C 0.019993 0.035584 -0.010624 0.160894 0.335154 0.009725 5 C 0.015966 -0.751598 0.035835 -0.180866 -0.015822 -0.020957 6 C 0.370604 -0.228013 -0.198215 -0.110298 -0.009249 -0.003291 7 H 0.482233 -0.011351 0.005319 0.000170 -0.000227 0.000038 8 C -0.011351 5.861607 0.385180 0.413550 -0.003050 -0.002637 9 O 0.005319 0.385180 8.111140 -0.057470 0.000554 -0.000008 10 H 0.000170 0.413550 -0.057470 0.592195 0.006299 0.000054 11 H -0.000227 -0.003050 0.000554 0.006299 0.516104 -0.003455 12 H 0.000038 -0.002637 -0.000008 0.000054 -0.003455 0.504046 13 Cl -0.000277 -0.005820 0.000354 0.000198 -0.000078 -0.010134 14 H -0.003183 -0.002368 0.000132 0.000024 0.000046 -0.000048 13 14 1 C 0.448323 0.281840 2 C -1.179614 0.050471 3 C 0.399445 0.030305 4 C 0.115946 -0.003823 5 C 0.069803 -0.004312 6 C 0.041433 -0.003911 7 H -0.000277 -0.003183 8 C -0.005820 -0.002368 9 O 0.000354 0.000132 10 H 0.000198 0.000024 11 H -0.000078 0.000046 12 H -0.010134 -0.000048 13 Cl 17.125018 -0.009684 14 H -0.009684 0.502919 Mulliken charges: 1 1 C -0.571808 2 C 1.134241 3 C -0.631373 4 C -0.720211 5 C 0.536189 6 C -0.077582 7 H 0.167147 8 C -0.057991 9 O -0.367284 10 H 0.118974 11 H 0.142357 12 H 0.160657 13 Cl 0.005091 14 H 0.161593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.410215 2 C 1.134241 3 C -0.470715 4 C -0.577854 5 C 0.536189 6 C 0.089564 8 C 0.060983 9 O -0.367284 13 Cl 0.005091 APT charges: 1 1 C -0.197132 2 C 0.514940 3 C -0.198187 4 C 0.055653 5 C -0.346890 6 C 0.040749 7 H 0.085411 8 C 0.998346 9 O -0.757748 10 H -0.045607 11 H 0.055882 12 H 0.075262 13 Cl -0.354345 14 H 0.073666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.123467 2 C 0.514940 3 C -0.122925 4 C 0.111535 5 C -0.346890 6 C 0.126160 8 C 0.952739 9 O -0.757748 13 Cl -0.354345 Electronic spatial extent (au): = 1662.6087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8901 Y= -0.9940 Z= 0.0000 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3882 YY= -50.8842 ZZ= -61.1836 XY= 3.8667 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9029 YY= 10.6011 ZZ= 0.3017 XY= 3.8667 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.6206 YYY= -6.6627 ZZZ= 0.0000 XYY= 5.3071 XXY= 8.7050 XXZ= 0.0000 XZZ= 1.7905 YZZ= 0.8051 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1723.2085 YYYY= -548.9406 ZZZZ= -68.0581 XXXY= 327.3079 XXXZ= 0.0000 YYYX= 256.0706 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -333.3308 XXZZ= -260.0789 YYZZ= -117.4611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 88.6555 N-N= 4.531766177466D+02 E-N=-2.803409300980D+03 KE= 8.029158345643D+02 Symmetry A' KE= 7.469892453598D+02 Symmetry A" KE= 5.592658920454D+01 Exact polarizability: 135.238 -19.017 102.854 -0.009 0.005 53.159 Approx polarizability: 165.275 -11.274 135.504 0.000 0.000 73.872 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 --- -22.5690 -9.6968 -0.0022 -0.0022 0.0017 6.7159 Low frequencies --- 80.9629 167.5652 182.6344 Diagonal vibrational polarizability: 11.8268841 8.9987179 27.0040528 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 -- 80.8653 167.4518 182.6147 Red. masses -- 10.3201 3.3895 9.5811 Frc consts -- 0.0398 0.0560 0.1882 IR Inten -- 3.7484 6.8998 7.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.33 0.00 0.00 0.08 0.00 0.19 0.00 2 6 0.00 0.00 0.13 0.00 0.00 0.13 0.02 0.14 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.21 0.10 0.14 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.11 0.21 0.00 5 6 0.00 0.00 0.22 0.00 0.00 -0.09 0.10 0.22 0.00 6 6 0.00 0.00 0.36 0.00 0.00 -0.02 0.05 0.23 0.00 7 1 0.00 0.00 0.43 0.00 0.00 -0.08 0.02 0.29 0.00 8 6 0.00 0.00 -0.05 0.00 0.00 -0.28 -0.06 -0.08 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 0.17 0.13 -0.49 0.00 10 1 0.00 0.00 0.10 0.00 0.00 -0.84 -0.45 -0.05 0.00 11 1 0.00 0.00 0.10 0.00 0.00 0.01 0.15 0.21 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.30 0.12 0.10 0.00 13 17 0.00 0.00 -0.24 0.00 0.00 -0.08 -0.16 -0.16 0.00 14 1 0.00 0.00 0.40 0.00 0.00 0.05 -0.04 0.19 0.00 4 5 6 ?A ?A A' Frequencies -- 309.7718 310.5359 360.9139 Red. masses -- 6.8608 3.4922 8.3186 Frc consts -- 0.3879 0.1984 0.6384 IR Inten -- 1.2061 3.2516 8.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.14 0.00 0.00 0.00 -0.18 0.10 -0.05 0.00 2 6 -0.20 -0.21 0.00 0.00 0.00 -0.21 -0.05 0.18 0.00 3 6 -0.01 -0.23 0.00 0.00 0.00 -0.09 0.02 0.16 0.00 4 6 0.14 -0.02 0.00 0.00 0.00 0.13 -0.04 -0.03 0.00 5 6 0.10 0.08 -0.01 0.00 0.00 0.25 0.11 -0.23 0.00 6 6 -0.13 0.08 0.00 0.00 0.00 0.17 0.05 -0.23 0.00 7 1 -0.24 0.28 0.00 0.00 0.00 0.22 0.06 -0.25 0.00 8 6 0.12 0.03 0.00 0.00 0.00 -0.16 0.29 -0.11 0.00 9 8 0.22 -0.16 0.00 0.00 0.00 0.01 0.23 0.05 0.00 10 1 -0.03 0.04 0.02 0.00 0.00 -0.77 0.47 -0.12 0.00 11 1 0.28 -0.02 0.00 0.00 0.00 0.14 -0.29 -0.03 0.00 12 1 0.09 -0.42 0.00 0.00 0.00 -0.13 0.01 0.17 0.00 13 17 -0.01 0.21 0.00 0.00 0.00 0.05 -0.29 0.09 0.00 14 1 -0.40 -0.14 0.01 0.00 0.00 -0.32 0.37 -0.04 0.00 7 8 9 A" A" A' Frequencies -- 425.3826 500.1809 553.5313 Red. masses -- 2.8783 2.7512 7.8004 Frc consts -- 0.3069 0.4055 1.4082 IR Inten -- 0.4265 17.8076 17.8014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 -0.05 0.14 -0.12 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.27 0.05 -0.10 0.00 3 6 0.00 0.00 0.21 0.00 0.00 -0.05 0.22 -0.13 0.00 4 6 0.00 0.00 -0.22 0.00 0.00 -0.10 0.28 -0.01 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.24 0.13 0.05 0.00 6 6 0.00 0.00 0.20 0.00 0.00 -0.09 0.25 0.04 0.00 7 1 0.00 0.00 0.46 0.00 0.00 -0.47 0.22 0.08 0.00 8 6 0.00 0.00 0.04 0.00 0.00 0.02 -0.20 -0.13 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.33 0.08 0.00 10 1 0.00 0.00 0.15 0.00 0.00 -0.23 -0.16 -0.13 0.00 11 1 0.00 0.00 -0.48 0.00 0.00 -0.47 0.46 0.00 0.00 12 1 0.00 0.00 0.45 0.00 0.00 -0.41 0.31 -0.30 0.00 13 17 0.00 0.00 0.00 0.00 0.00 -0.02 -0.17 0.11 0.00 14 1 0.00 0.00 -0.40 0.00 0.00 -0.43 0.09 -0.12 0.00 10 11 12 A' A' A" Frequencies -- 640.6976 716.4579 736.8875 Red. masses -- 7.0958 6.2868 3.2987 Frc consts -- 1.7162 1.9013 1.0553 IR Inten -- 0.7398 3.1532 0.1626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.32 0.00 0.20 0.05 0.00 0.00 0.00 -0.15 2 6 0.09 0.10 0.00 0.19 -0.09 0.00 0.00 0.00 0.24 3 6 0.37 0.01 0.00 -0.10 -0.18 0.00 0.00 0.00 -0.14 4 6 0.15 -0.36 0.00 -0.12 -0.24 0.00 0.00 0.00 0.16 5 6 -0.07 -0.10 0.00 -0.19 0.09 0.00 0.00 0.00 -0.23 6 6 -0.32 -0.05 0.00 0.18 0.03 0.00 0.00 0.00 0.16 7 1 -0.25 -0.18 0.00 0.36 -0.28 0.00 0.00 0.00 0.34 8 6 -0.04 0.02 0.00 -0.08 0.34 0.00 0.00 0.00 -0.04 9 8 -0.03 -0.03 0.00 0.15 -0.09 0.00 0.00 0.00 0.01 10 1 -0.07 0.02 0.00 -0.29 0.35 0.00 0.00 0.00 0.23 11 1 0.06 -0.36 0.00 0.10 -0.24 0.00 0.00 0.00 0.31 12 1 0.30 0.14 0.00 -0.23 0.04 0.00 0.00 0.00 -0.54 13 17 -0.01 0.04 0.00 -0.10 0.05 0.00 0.00 0.00 0.00 14 1 0.02 0.32 0.00 0.10 0.05 0.00 0.00 0.00 -0.49 13 14 15 A" A' A" Frequencies -- 848.0515 855.8457 861.9869 Red. masses -- 1.3961 4.9706 1.2987 Frc consts -- 0.5916 2.1451 0.5686 IR Inten -- 41.0258 78.4284 13.3292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.29 0.00 0.00 0.00 0.11 2 6 0.00 0.00 -0.10 0.12 -0.09 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.12 -0.17 -0.15 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 0.09 -0.07 -0.09 0.00 0.00 0.00 -0.03 5 6 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.03 6 6 0.00 0.00 0.02 0.06 0.23 0.00 0.00 0.00 0.09 7 1 0.00 0.00 -0.15 0.10 0.20 0.00 0.00 0.00 -0.61 8 6 0.00 0.00 -0.03 0.16 -0.31 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.01 -0.02 0.06 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.19 0.43 -0.33 0.00 0.00 0.00 0.11 11 1 0.00 0.00 -0.66 0.05 -0.10 0.00 0.00 0.00 0.16 12 1 0.00 0.00 -0.68 -0.28 0.02 0.00 0.00 0.00 0.24 13 17 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.10 -0.34 0.29 0.00 0.00 0.00 -0.71 16 17 18 A" A" A' Frequencies -- 983.1743 1008.2523 1039.4831 Red. masses -- 1.3741 1.3746 3.1898 Frc consts -- 0.7826 0.8233 2.0307 IR Inten -- 0.2424 0.0944 14.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.11 0.07 0.17 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.09 -0.05 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.04 -0.11 -0.15 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.06 0.06 0.23 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.01 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 -0.12 -0.16 -0.18 0.00 7 1 0.00 0.00 0.21 0.00 0.00 0.67 -0.01 -0.48 0.00 8 6 0.00 0.00 0.06 0.00 0.00 0.04 -0.01 0.02 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.28 0.00 0.00 -0.19 -0.06 0.02 0.00 11 1 0.00 0.00 0.64 0.00 0.00 -0.31 0.38 0.24 0.00 12 1 0.00 0.00 -0.61 0.00 0.00 0.22 0.05 -0.43 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 0.00 -0.25 0.00 0.00 -0.58 0.39 0.18 0.00 19 20 21 A" A' A' Frequencies -- 1043.0645 1125.7496 1132.9467 Red. masses -- 1.7937 2.9851 1.3462 Frc consts -- 1.1498 2.2289 1.0181 IR Inten -- 1.3804 65.2328 9.4840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 -0.11 0.00 0.05 -0.03 0.00 2 6 0.00 0.00 0.00 0.32 -0.16 0.00 -0.03 0.05 0.00 3 6 0.00 0.00 -0.01 0.04 0.06 0.00 -0.10 0.00 0.00 4 6 0.00 0.00 0.05 -0.03 0.09 0.00 0.06 -0.07 0.00 5 6 0.00 0.00 -0.12 0.01 0.01 0.00 0.04 0.01 0.00 6 6 0.00 0.00 0.06 -0.13 -0.03 0.00 -0.06 0.02 0.00 7 1 0.00 0.00 -0.33 -0.36 0.35 0.00 -0.28 0.41 0.00 8 6 0.00 0.00 0.22 0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 -0.86 -0.03 0.00 0.00 -0.03 0.00 0.00 11 1 0.00 0.00 -0.24 -0.16 0.10 0.00 0.47 -0.08 0.00 12 1 0.00 0.00 0.06 -0.24 0.59 0.00 -0.29 0.31 0.00 13 17 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.15 -0.33 -0.14 0.00 0.56 -0.02 0.00 22 23 24 A' A' A' Frequencies -- 1194.8680 1242.4844 1318.5840 Red. masses -- 1.1607 2.7981 2.9574 Frc consts -- 0.9764 2.5450 3.0295 IR Inten -- 18.2831 68.4323 4.0756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.06 0.10 0.00 -0.11 -0.04 0.00 2 6 -0.02 0.01 0.00 -0.02 0.02 0.00 0.13 0.26 0.00 3 6 -0.01 0.05 0.00 -0.12 -0.02 0.00 0.01 -0.12 0.00 4 6 0.05 0.00 0.00 0.06 -0.04 0.00 -0.15 -0.03 0.00 5 6 -0.06 0.03 0.00 0.30 -0.12 0.00 0.05 0.10 0.00 6 6 0.01 -0.03 0.00 0.06 -0.07 0.00 0.07 -0.14 0.00 7 1 0.26 -0.46 0.00 0.07 -0.06 0.00 -0.24 0.40 0.00 8 6 0.02 -0.02 0.00 -0.07 0.10 0.00 0.01 -0.02 0.00 9 8 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 10 1 0.09 -0.03 0.00 -0.46 0.14 0.00 -0.02 -0.02 0.00 11 1 0.60 0.01 0.00 -0.27 -0.06 0.00 0.53 -0.03 0.00 12 1 -0.20 0.39 0.00 -0.35 0.36 0.00 0.15 -0.38 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.36 -0.03 0.00 -0.51 0.10 0.00 -0.40 -0.05 0.00 25 26 27 A' A' A' Frequencies -- 1330.8398 1419.3521 1459.8367 Red. masses -- 1.8562 1.4435 2.3880 Frc consts -- 1.9370 1.7133 2.9984 IR Inten -- 17.8797 20.6229 8.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.00 -0.07 0.04 0.00 0.08 -0.10 0.00 2 6 0.01 0.02 0.00 -0.02 -0.02 0.00 0.08 0.11 0.00 3 6 0.06 -0.11 0.00 0.05 -0.05 0.00 -0.14 0.04 0.00 4 6 -0.05 -0.02 0.00 -0.02 0.04 0.00 0.11 -0.10 0.00 5 6 0.06 0.19 0.00 0.02 -0.03 0.00 0.08 0.12 0.00 6 6 0.00 -0.02 0.00 0.06 -0.03 0.00 -0.14 0.05 0.00 7 1 0.22 -0.41 0.00 -0.02 0.12 0.00 0.08 -0.37 0.00 8 6 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 9 8 -0.01 0.02 0.00 -0.03 -0.06 0.00 -0.05 -0.04 0.00 10 1 -0.17 -0.05 0.00 0.92 0.03 0.00 0.62 -0.02 0.00 11 1 -0.40 -0.02 0.00 -0.01 0.05 0.00 -0.37 -0.11 0.00 12 1 -0.22 0.38 0.00 -0.11 0.24 0.00 0.05 -0.34 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.56 -0.02 0.00 0.15 0.05 0.00 -0.24 -0.12 0.00 28 29 30 A' A' A' Frequencies -- 1542.7609 1650.3645 1673.9802 Red. masses -- 2.5370 7.2861 5.9725 Frc consts -- 3.5577 11.6924 9.8607 IR Inten -- 16.2328 24.0071 112.7189 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.03 0.00 0.12 0.16 0.00 -0.29 0.07 0.00 2 6 -0.13 0.07 0.00 -0.14 -0.33 0.00 0.13 -0.03 0.00 3 6 0.05 -0.15 0.00 0.00 0.29 0.00 -0.20 0.15 0.00 4 6 0.11 0.05 0.00 -0.18 -0.16 0.00 0.35 -0.04 0.00 5 6 -0.13 0.10 0.00 0.17 0.37 0.00 -0.24 0.06 0.00 6 6 -0.01 -0.12 0.00 0.03 -0.30 0.00 0.23 -0.20 0.00 7 1 -0.28 0.31 0.00 -0.27 0.20 0.00 -0.09 0.39 0.00 8 6 0.03 -0.03 0.00 0.06 -0.01 0.00 0.04 -0.01 0.00 9 8 0.01 0.01 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.00 0.19 -0.01 0.00 -0.08 -0.01 0.00 11 1 -0.45 0.06 0.00 0.25 -0.18 0.00 -0.46 -0.05 0.00 12 1 -0.27 0.38 0.00 0.30 -0.20 0.00 0.00 -0.25 0.00 13 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.52 0.03 0.00 -0.15 0.18 0.00 0.31 0.09 0.00 31 32 33 A' A' A' Frequencies -- 1835.0651 2978.1438 3176.7117 Red. masses -- 10.6747 1.0853 1.0903 Frc consts -- 21.1792 5.6713 6.4826 IR Inten -- 309.1795 85.3611 1.9444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 5 6 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 8 6 0.67 0.28 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 9 8 -0.44 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 0.31 0.00 0.06 0.99 0.00 0.00 0.01 0.00 11 1 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.98 0.00 12 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.16 -0.10 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 34 35 36 A' A' A' Frequencies -- 3197.0082 3211.3277 3212.6803 Red. masses -- 1.0898 1.0947 1.0961 Frc consts -- 6.5630 6.6517 6.6653 IR Inten -- 0.9048 0.1046 0.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.07 0.04 0.00 -0.03 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 -0.04 0.00 0.01 0.01 0.00 0.03 0.02 0.00 7 1 0.78 0.45 0.00 -0.13 -0.07 0.00 -0.34 -0.19 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 12 1 0.02 0.01 0.00 -0.78 -0.44 0.00 0.35 0.20 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.42 0.00 0.01 -0.38 0.00 0.02 -0.82 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 140.00289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 353.337632596.538302949.87593 X 0.90789 0.41922 0.00000 Y -0.41922 0.90789 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24513 0.03336 0.02936 Rotational constants (GHZ): 5.10770 0.69506 0.61180 Zero-point vibrational energy 265139.4 (Joules/Mol) 63.36985 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.35 240.93 262.74 445.69 446.79 (Kelvin) 519.27 612.03 719.65 796.41 921.82 1030.82 1060.22 1220.16 1231.37 1240.21 1414.57 1450.65 1495.58 1500.74 1619.70 1630.06 1719.15 1787.66 1897.15 1914.78 2042.13 2100.38 2219.69 2374.50 2408.48 2640.25 4284.88 4570.57 4599.78 4620.38 4622.32 Zero-point correction= 0.100986 (Hartree/Particle) Thermal correction to Energy= 0.108446 Thermal correction to Enthalpy= 0.109391 Thermal correction to Gibbs Free Energy= 0.068184 Sum of electronic and zero-point Energies= -805.028461 Sum of electronic and thermal Energies= -805.021001 Sum of electronic and thermal Enthalpies= -805.020056 Sum of electronic and thermal Free Energies= -805.061263 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.051 27.486 86.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.721 Rotational 0.889 2.981 29.383 Vibrational 66.274 21.524 16.623 Vibration 1 0.600 1.962 3.870 Vibration 2 0.624 1.883 2.464 Vibration 3 0.630 1.863 2.302 Vibration 4 0.699 1.655 1.364 Vibration 5 0.699 1.654 1.359 Vibration 6 0.735 1.553 1.118 Vibration 7 0.787 1.415 0.874 Vibration 8 0.856 1.250 0.658 Vibration 9 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.434223D-31 -31.362287 -72.214334 Total V=0 0.122484D+16 15.088078 34.741584 Vib (Bot) 0.113243D-44 -44.945988 -103.491962 Vib (Bot) 1 0.254641D+01 0.405928 0.934683 Vib (Bot) 2 0.120448D+01 0.080800 0.186048 Vib (Bot) 3 0.109886D+01 0.040943 0.094276 Vib (Bot) 4 0.610507D+00 -0.214309 -0.493465 Vib (Bot) 5 0.608735D+00 -0.215572 -0.496372 Vib (Bot) 6 0.507542D+00 -0.294528 -0.678175 Vib (Bot) 7 0.411076D+00 -0.386078 -0.888977 Vib (Bot) 8 0.328535D+00 -0.483419 -1.113113 Vib (Bot) 9 0.282550D+00 -0.548905 -1.263901 Vib (V=0) 0.319431D+02 1.504377 3.463956 Vib (V=0) 1 0.309503D+01 0.490665 1.129798 Vib (V=0) 2 0.180414D+01 0.256270 0.590082 Vib (V=0) 3 0.170727D+01 0.232302 0.534895 Vib (V=0) 4 0.128913D+01 0.110295 0.253964 Vib (V=0) 5 0.128776D+01 0.109833 0.252901 Vib (V=0) 6 0.121246D+01 0.083667 0.192651 Vib (V=0) 7 0.114729D+01 0.059673 0.137402 Vib (V=0) 8 0.109828D+01 0.040712 0.093742 Vib (V=0) 9 0.107431D+01 0.031130 0.071681 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.651120D+08 7.813661 17.991619 Rotational 0.588899D+06 5.770041 13.286009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147596 0.000000000 0.000052032 2 6 0.000259219 0.000000000 -0.000141038 3 6 -0.000117879 0.000000000 0.000114781 4 6 0.000056480 0.000000000 -0.000059034 5 6 -0.000015165 0.000000000 0.000035851 6 6 0.000055364 0.000000000 -0.000019118 7 1 -0.000011872 0.000000000 0.000044836 8 6 0.000002870 0.000000000 0.000001396 9 8 -0.000001748 0.000000000 -0.000014020 10 1 -0.000037969 0.000000000 -0.000032428 11 1 -0.000023508 0.000000000 -0.000026493 12 1 0.000026890 0.000000000 -0.000053114 13 17 -0.000088566 0.000000000 0.000065785 14 1 0.000043481 0.000000000 0.000030564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259219 RMS 0.000064535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109396 RMS 0.000028240 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 --- 0.00582 0.01475 0.01674 0.01759 0.02071 Eigenvalues --- 0.02333 0.02487 0.02807 0.02933 0.03283 Eigenvalues --- 0.07675 0.11036 0.11226 0.11678 0.12470 Eigenvalues --- 0.13833 0.16830 0.17166 0.18197 0.19377 Eigenvalues --- 0.19590 0.22927 0.27119 0.28393 0.31625 Eigenvalues --- 0.32311 0.35663 0.36195 0.36312 0.36423 Eigenvalues --- 0.42902 0.43274 0.47941 0.48431 0.53138 Eigenvalues --- 0.89990 Angle between quadratic step and forces= 20.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009136 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.38D-06 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 -0.00007 0.00000 -0.00020 -0.00020 2.62813 R2 2.61174 0.00002 0.00000 0.00008 0.00008 2.61182 R3 2.04408 -0.00005 0.00000 -0.00016 -0.00016 2.04392 R4 2.61893 -0.00006 0.00000 -0.00019 -0.00019 2.61874 R5 3.28624 0.00011 0.00000 0.00063 0.00063 3.28687 R6 2.62027 0.00003 0.00000 0.00013 0.00013 2.62039 R7 2.04357 -0.00006 0.00000 -0.00017 -0.00017 2.04340 R8 2.62661 -0.00004 0.00000 -0.00010 -0.00010 2.62652 R9 2.04964 -0.00004 0.00000 -0.00010 -0.00010 2.04955 R10 2.63385 -0.00003 0.00000 -0.00006 -0.00006 2.63379 R11 2.79890 -0.00001 0.00000 -0.00001 -0.00001 2.79889 R12 2.04694 -0.00004 0.00000 -0.00012 -0.00012 2.04682 R13 2.27162 0.00000 0.00000 0.00000 0.00000 2.27162 R14 2.09291 -0.00004 0.00000 -0.00012 -0.00012 2.09279 A1 2.07719 -0.00004 0.00000 -0.00028 -0.00028 2.07691 A2 2.08938 0.00003 0.00000 0.00021 0.00021 2.08959 A3 2.11661 0.00001 0.00000 0.00007 0.00007 2.11668 A4 2.12461 0.00007 0.00000 0.00045 0.00045 2.12506 A5 2.07855 -0.00004 0.00000 -0.00024 -0.00024 2.07831 A6 2.08003 -0.00003 0.00000 -0.00021 -0.00021 2.07982 A7 2.07100 -0.00004 0.00000 -0.00028 -0.00028 2.07072 A8 2.09389 0.00003 0.00000 0.00026 0.00026 2.09414 A9 2.11830 0.00001 0.00000 0.00002 0.00002 2.11832 A10 2.10245 0.00000 0.00000 0.00000 0.00000 2.10245 A11 2.09082 0.00000 0.00000 0.00000 0.00000 2.09082 A12 2.08992 0.00000 0.00000 -0.00001 -0.00001 2.08991 A13 2.09476 0.00001 0.00000 0.00008 0.00008 2.09484 A14 2.08900 0.00001 0.00000 0.00001 0.00001 2.08900 A15 2.09943 -0.00001 0.00000 -0.00008 -0.00008 2.09934 A16 2.09637 0.00000 0.00000 0.00002 0.00002 2.09639 A17 2.11339 0.00000 0.00000 0.00000 0.00000 2.11339 A18 2.07343 0.00000 0.00000 -0.00002 -0.00002 2.07341 A19 2.16608 0.00002 0.00000 0.00007 0.00007 2.16615 A20 2.00854 -0.00002 0.00000 -0.00007 -0.00007 2.00847 A21 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 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 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.148241D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3909 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3821 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0817 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3859 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.739 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0814 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3899 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4811 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0832 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2021 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1075 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0142 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.7129 -DE/DX = 0.0 ! ! A3 A(6,1,14) 121.2729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7311 -DE/DX = 0.0001 ! ! A5 A(1,2,13) 119.0921 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.1768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.6595 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.9709 -DE/DX = 0.0 ! ! A9 A(4,3,12) 121.3697 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4615 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7949 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.7436 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0209 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.6908 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2883 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1129 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.0881 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.799 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.1072 -DE/DX = 0.0 ! ! A20 A(5,8,10) 115.0808 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.812 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 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(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 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(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun May 14 14:54:23 2017.