Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/400/Gau-340349.inp" -scrdir="/scratch/webmo-77271/400/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 340350. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Jun-2025 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=160GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anh armonic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C4H5OBr 4-bromocyclobutanone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 Br 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 O 2 B8 1 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.53517 B2 1.53517 B3 1.54803 B4 1.97022 B5 1.08457 B6 1.09185 B7 1.09073 B8 1.19535 B9 1.09073 B10 1.09185 A1 92.33109 A2 87.38869 A3 116.40011 A4 114.00477 A5 111.68959 A6 116.50148 A7 133.80011 A8 116.50148 A9 111.68959 D1 -9.44121 D2 129.90011 D3 -107.76591 D4 105.07854 D5 -128.66078 D6 -167.75246 D7 128.66078 D8 -105.07854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 estimate D2E/DX2 ! ! R2 R(1,4) 1.548 estimate D2E/DX2 ! ! R3 R(1,10) 1.0907 estimate D2E/DX2 ! ! R4 R(1,11) 1.0918 estimate D2E/DX2 ! ! R5 R(2,3) 1.5352 estimate D2E/DX2 ! ! R6 R(2,9) 1.1953 estimate D2E/DX2 ! ! R7 R(3,4) 1.548 estimate D2E/DX2 ! ! R8 R(3,7) 1.0918 estimate D2E/DX2 ! ! R9 R(3,8) 1.0907 estimate D2E/DX2 ! ! R10 R(4,5) 1.9702 estimate D2E/DX2 ! ! R11 R(4,6) 1.0846 estimate D2E/DX2 ! ! A1 A(2,1,4) 87.3887 estimate D2E/DX2 ! ! A2 A(2,1,10) 116.5015 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.6896 estimate D2E/DX2 ! ! A4 A(4,1,10) 117.1769 estimate D2E/DX2 ! ! A5 A(4,1,11) 113.7071 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.0821 estimate D2E/DX2 ! ! A7 A(1,2,3) 92.3311 estimate D2E/DX2 ! ! A8 A(1,2,9) 133.8001 estimate D2E/DX2 ! ! A9 A(3,2,9) 133.8001 estimate D2E/DX2 ! ! A10 A(2,3,4) 87.3887 estimate D2E/DX2 ! ! A11 A(2,3,7) 111.6896 estimate D2E/DX2 ! ! A12 A(2,3,8) 116.5015 estimate D2E/DX2 ! ! A13 A(4,3,7) 113.7071 estimate D2E/DX2 ! ! A14 A(4,3,8) 117.1769 estimate D2E/DX2 ! ! A15 A(7,3,8) 109.0821 estimate D2E/DX2 ! ! A16 A(1,4,3) 91.3439 estimate D2E/DX2 ! ! A17 A(1,4,5) 116.4001 estimate D2E/DX2 ! ! A18 A(1,4,6) 114.0048 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.4001 estimate D2E/DX2 ! ! A20 A(3,4,6) 114.0048 estimate D2E/DX2 ! ! A21 A(5,4,6) 104.8777 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 9.4412 estimate D2E/DX2 ! ! D2 D(4,1,2,9) -167.7525 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 128.6608 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -48.5329 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -105.0785 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 77.7278 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -9.3568 estimate D2E/DX2 ! ! D8 D(2,1,4,5) -129.9001 estimate D2E/DX2 ! ! D9 D(2,1,4,6) 107.7659 estimate D2E/DX2 ! ! D10 D(10,1,4,3) -127.9575 estimate D2E/DX2 ! ! D11 D(10,1,4,5) 111.4992 estimate D2E/DX2 ! ! D12 D(10,1,4,6) -10.8348 estimate D2E/DX2 ! ! D13 D(11,1,4,3) 103.2269 estimate D2E/DX2 ! ! D14 D(11,1,4,5) -17.3164 estimate D2E/DX2 ! ! D15 D(11,1,4,6) -139.6504 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -9.4412 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 105.0785 estimate D2E/DX2 ! ! D18 D(1,2,3,8) -128.6608 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 167.7525 estimate D2E/DX2 ! ! D20 D(9,2,3,7) -77.7278 estimate D2E/DX2 ! ! D21 D(9,2,3,8) 48.5329 estimate D2E/DX2 ! ! D22 D(2,3,4,1) 9.3568 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 129.9001 estimate D2E/DX2 ! ! D24 D(2,3,4,6) -107.7659 estimate D2E/DX2 ! ! D25 D(7,3,4,1) -103.2269 estimate D2E/DX2 ! ! D26 D(7,3,4,5) 17.3164 estimate D2E/DX2 ! ! D27 D(7,3,4,6) 139.6504 estimate D2E/DX2 ! ! D28 D(8,3,4,1) 127.9575 estimate D2E/DX2 ! ! D29 D(8,3,4,5) -111.4992 estimate D2E/DX2 ! ! D30 D(8,3,4,6) 10.8348 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 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 1.535168 3 6 0 1.533898 0.000000 1.597609 4 6 0 1.525475 -0.253668 0.070528 5 35 0 2.661696 0.929830 -1.020381 6 1 0 1.819080 -1.258970 -0.211369 7 1 0 1.926351 0.979612 1.877730 8 1 0 1.995397 -0.762208 2.226688 9 8 0 -0.861718 -0.042240 2.362521 10 1 0 -0.609787 -0.762208 -0.486704 11 1 0 -0.263926 0.979612 -0.403522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535168 0.000000 3 C 2.214768 1.535168 0.000000 4 C 1.548029 2.129927 1.548029 0.000000 5 Br 2.998397 3.805265 2.998397 1.970216 0.000000 6 H 2.222327 2.818590 2.222327 1.084575 2.480997 7 H 2.862924 2.188107 1.091845 2.224333 2.990360 8 H 3.085565 2.245166 1.090725 2.264611 3.721613 9 O 2.515124 1.195347 2.515124 3.316115 4.980300 10 H 1.090725 2.245166 3.085565 2.264611 3.721613 11 H 1.091845 2.188107 2.862924 2.224333 2.990360 6 7 8 9 10 6 H 0.000000 7 H 3.063835 0.000000 8 H 2.494390 1.777772 0.000000 9 O 3.910501 3.008742 2.949560 0.000000 10 H 2.494390 3.880268 3.761580 2.949560 0.000000 11 H 3.063835 3.162502 3.880268 3.008742 1.777772 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042265 1.123397 1.107384 2 6 0 -0.312534 2.125674 0.000000 3 6 0 0.042265 1.123397 -1.107384 4 6 0 0.632295 0.216777 0.000000 5 35 0 0.042265 -1.663014 -0.000000 6 1 0 1.715797 0.168553 0.000000 7 1 0 -0.851465 0.712517 -1.581251 8 1 0 0.726482 1.474641 -1.880790 9 8 0 -0.671355 3.265894 0.000000 10 1 0 0.726482 1.474641 1.880790 11 1 0 -0.851465 0.712517 1.581251 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0048577 1.0195569 0.9667436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3003568866 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -2804.84215077 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0013 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81975 -62.47414 -56.29394 -56.29003 -56.29001 Alpha occ. eigenvalues -- -19.14230 -10.28458 -10.25664 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69274 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63044 -2.63038 -2.62044 -2.62043 -1.07544 Alpha occ. eigenvalues -- -0.89021 -0.78732 -0.71362 -0.63187 -0.55738 Alpha occ. eigenvalues -- -0.51775 -0.48561 -0.46491 -0.43481 -0.42250 Alpha occ. eigenvalues -- -0.38979 -0.38598 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02266 Alpha virt. eigenvalues -- 0.02398 0.04577 0.05354 0.05726 0.06138 Alpha virt. eigenvalues -- 0.06800 0.07461 0.08923 0.09353 0.10017 Alpha virt. eigenvalues -- 0.10198 0.11275 0.11574 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15644 0.16713 0.17171 0.17411 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25004 0.25102 0.25915 0.27073 Alpha virt. eigenvalues -- 0.27180 0.28484 0.30228 0.31544 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34429 0.35094 0.36635 0.39054 Alpha virt. eigenvalues -- 0.40128 0.40587 0.42375 0.42531 0.45042 Alpha virt. eigenvalues -- 0.45891 0.49007 0.50973 0.54363 0.54875 Alpha virt. eigenvalues -- 0.56287 0.58166 0.59784 0.61443 0.62754 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74516 0.76437 0.78329 0.82270 Alpha virt. eigenvalues -- 0.90838 0.91948 0.97806 0.97851 0.99848 Alpha virt. eigenvalues -- 1.03948 1.06093 1.07134 1.08590 1.13810 Alpha virt. eigenvalues -- 1.16495 1.17064 1.18246 1.21241 1.21686 Alpha virt. eigenvalues -- 1.22324 1.24684 1.29152 1.30825 1.34079 Alpha virt. eigenvalues -- 1.36952 1.41046 1.48707 1.49764 1.61610 Alpha virt. eigenvalues -- 1.69667 1.73763 1.75608 1.76322 1.77215 Alpha virt. eigenvalues -- 1.82373 1.84426 1.84686 1.86394 1.92174 Alpha virt. eigenvalues -- 1.93521 1.97233 2.00760 2.02360 2.06840 Alpha virt. eigenvalues -- 2.09532 2.11666 2.21570 2.24665 2.25675 Alpha virt. eigenvalues -- 2.27125 2.29903 2.31689 2.41112 2.43412 Alpha virt. eigenvalues -- 2.52887 2.55875 2.59608 2.66628 2.71028 Alpha virt. eigenvalues -- 2.72870 2.79221 2.79750 2.83640 2.92546 Alpha virt. eigenvalues -- 2.96584 3.05290 3.08366 3.15266 3.16424 Alpha virt. eigenvalues -- 3.21751 3.22666 3.29581 3.33731 3.40767 Alpha virt. eigenvalues -- 3.41675 3.48850 3.50884 3.50990 3.52167 Alpha virt. eigenvalues -- 3.52485 3.58641 3.59043 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68532 3.75260 3.85249 4.02267 4.16179 Alpha virt. eigenvalues -- 4.21073 4.21084 4.28987 4.41595 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20263 5.98445 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29205 6.32041 6.36748 6.79483 6.79857 Alpha virt. eigenvalues -- 6.85479 7.08580 7.20781 7.20849 7.57395 Alpha virt. eigenvalues -- 7.57734 7.77829 23.86125 23.88107 24.04105 Alpha virt. eigenvalues -- 24.07893 48.05199 50.01402 289.78210 289.78690 Alpha virt. eigenvalues -- 290.024511020.87628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579191 -0.014014 0.306233 -0.174617 -0.085270 -0.079646 2 C -0.014014 5.240123 -0.014014 0.146298 0.030106 0.027847 3 C 0.306233 -0.014014 5.579191 -0.174617 -0.085270 -0.079646 4 C -0.174617 0.146298 -0.174617 5.460075 0.308476 0.485137 5 Br -0.085270 0.030106 -0.085270 0.308476 34.919752 -0.037088 6 H -0.079646 0.027847 -0.079646 0.485137 -0.037088 0.567749 7 H 0.008632 -0.026063 0.402745 -0.028303 -0.003017 0.004586 8 H 0.014273 -0.044786 0.425534 -0.043039 0.005149 -0.006651 9 O -0.029743 0.345643 -0.029743 -0.023530 -0.000077 0.000784 10 H 0.425534 -0.044786 0.014273 -0.043039 0.005149 -0.006651 11 H 0.402745 -0.026063 0.008632 -0.028303 -0.003017 0.004586 7 8 9 10 11 1 C 0.008632 0.014273 -0.029743 0.425534 0.402745 2 C -0.026063 -0.044786 0.345643 -0.044786 -0.026063 3 C 0.402745 0.425534 -0.029743 0.014273 0.008632 4 C -0.028303 -0.043039 -0.023530 -0.043039 -0.028303 5 Br -0.003017 0.005149 -0.000077 0.005149 -0.003017 6 H 0.004586 -0.006651 0.000784 -0.006651 0.004586 7 H 0.526793 -0.027731 0.001996 -0.000464 -0.000923 8 H -0.027731 0.545700 0.001855 -0.000583 -0.000464 9 O 0.001996 0.001855 8.126575 0.001855 0.001996 10 H -0.000464 -0.000583 0.001855 0.545700 -0.027731 11 H -0.000923 -0.000464 0.001996 -0.027731 0.526793 Mulliken charges: 1 1 C -0.353319 2 C 0.379708 3 C -0.353319 4 C 0.115462 5 Br -0.054894 6 H 0.118993 7 H 0.141748 8 H 0.130741 9 O -0.397611 10 H 0.130741 11 H 0.141748 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080830 2 C 0.379708 3 C -0.080830 4 C 0.234455 5 Br -0.054894 9 O -0.397611 Electronic spatial extent (au): = 1076.2809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3154 Y= -0.8514 Z= 0.0000 Tot= 1.5669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7099 YY= -62.8527 ZZ= -46.1532 XY= 4.6495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1954 YY= -10.9475 ZZ= 5.7521 XY= 4.6495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9753 YYY= -98.7107 ZZZ= 0.0000 XYY= 11.6881 XXY= -13.4390 XXZ= 0.0000 XZZ= 0.1760 YZZ= -9.3475 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8359 YYYY= -1141.6842 ZZZZ= -176.9810 XXXY= 46.5136 XXXZ= 0.0000 YYYX= 99.5097 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.0982 XXZZ= -44.9710 YYZZ= -192.2728 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0270 N-N= 3.783003568866D+02 E-N=-7.447923904249D+03 KE= 2.801101353840D+03 Symmetry A' KE= 2.377823076673D+03 Symmetry A" KE= 4.232782771670D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048668 0.000006425 0.000040543 2 6 0.000137093 -0.000024487 -0.000131626 3 6 -0.000042489 0.000006425 0.000046978 4 6 0.000021249 -0.000028827 -0.000020402 5 35 -0.000011405 -0.000003427 0.000010950 6 1 0.000006002 0.000010007 -0.000005763 7 1 0.000000906 0.000004822 -0.000007252 8 1 -0.000003763 0.000007110 -0.000005099 9 8 -0.000071149 0.000010019 0.000068312 10 1 0.000004942 0.000007110 0.000003967 11 1 0.000007282 0.000004822 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137093 RMS 0.000041604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098228 RMS 0.000016591 Search for a local minimum. Step number 1 out of a maximum of 50 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 --- 0.00284 0.00307 0.02747 0.04325 0.04800 Eigenvalues --- 0.04817 0.05167 0.06005 0.06148 0.06426 Eigenvalues --- 0.07595 0.07676 0.08366 0.10946 0.15209 Eigenvalues --- 0.22527 0.24881 0.26310 0.26884 0.28295 Eigenvalues --- 0.28532 0.34600 0.34600 0.34729 0.34729 Eigenvalues --- 0.35447 1.07196 RFO step: Lambda=-8.67348614D-08 EMin= 2.84348406D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024789 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 5.28D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90105 -0.00004 0.00000 -0.00017 -0.00017 2.90088 R2 2.92535 0.00002 0.00000 0.00008 0.00008 2.92543 R3 2.06117 -0.00001 0.00000 -0.00003 -0.00003 2.06115 R4 2.06329 0.00000 0.00000 0.00001 0.00001 2.06330 R5 2.90105 -0.00004 0.00000 -0.00017 -0.00017 2.90088 R6 2.25888 0.00010 0.00000 0.00009 0.00009 2.25897 R7 2.92535 0.00002 0.00000 0.00008 0.00008 2.92543 R8 2.06329 0.00000 0.00000 0.00001 0.00001 2.06330 R9 2.06117 -0.00001 0.00000 -0.00003 -0.00003 2.06115 R10 3.72317 -0.00001 0.00000 -0.00010 -0.00010 3.72307 R11 2.04955 -0.00001 0.00000 -0.00002 -0.00002 2.04953 A1 1.52522 -0.00001 0.00000 -0.00008 -0.00008 1.52514 A2 2.03333 0.00001 0.00000 0.00003 0.00003 2.03336 A3 1.94935 0.00000 0.00000 0.00002 0.00002 1.94938 A4 2.04512 0.00000 0.00000 0.00005 0.00005 2.04518 A5 1.98456 -0.00000 0.00000 -0.00008 -0.00008 1.98448 A6 1.90384 0.00000 0.00000 0.00004 0.00004 1.90388 A7 1.61148 0.00003 0.00000 0.00010 0.00010 1.61158 A8 2.33525 -0.00001 0.00000 -0.00001 -0.00001 2.33525 A9 2.33525 -0.00001 0.00000 -0.00001 -0.00001 2.33525 A10 1.52522 -0.00001 0.00000 -0.00008 -0.00008 1.52514 A11 1.94935 0.00000 0.00000 0.00002 0.00002 1.94938 A12 2.03333 0.00001 0.00000 0.00003 0.00003 2.03336 A13 1.98456 -0.00000 0.00000 -0.00008 -0.00008 1.98448 A14 2.04512 0.00000 0.00000 0.00005 0.00005 2.04518 A15 1.90384 0.00000 0.00000 0.00004 0.00004 1.90388 A16 1.59425 -0.00001 0.00000 -0.00008 -0.00008 1.59418 A17 2.03157 -0.00000 0.00000 -0.00010 -0.00010 2.03147 A18 1.98976 0.00001 0.00000 0.00014 0.00014 1.98990 A19 2.03157 -0.00000 0.00000 -0.00010 -0.00010 2.03147 A20 1.98976 0.00001 0.00000 0.00014 0.00014 1.98990 A21 1.83046 -0.00000 0.00000 0.00000 0.00000 1.83046 D1 0.16478 0.00001 0.00000 0.00044 0.00044 0.16522 D2 -2.92783 -0.00001 0.00000 -0.00124 -0.00124 -2.92907 D3 2.24555 0.00001 0.00000 0.00046 0.00046 2.24602 D4 -0.84706 -0.00001 0.00000 -0.00122 -0.00122 -0.84828 D5 -1.83397 0.00001 0.00000 0.00056 0.00056 -1.83340 D6 1.35661 0.00000 0.00000 -0.00112 -0.00112 1.35549 D7 -0.16331 -0.00000 0.00000 -0.00042 -0.00042 -0.16373 D8 -2.26718 0.00001 0.00000 -0.00023 -0.00023 -2.26742 D9 1.88087 0.00000 0.00000 -0.00027 -0.00027 1.88060 D10 -2.23328 -0.00000 0.00000 -0.00042 -0.00042 -2.23370 D11 1.94603 0.00001 0.00000 -0.00023 -0.00023 1.94580 D12 -0.18910 0.00000 0.00000 -0.00027 -0.00027 -0.18937 D13 1.80165 -0.00001 0.00000 -0.00044 -0.00044 1.80120 D14 -0.30223 0.00000 0.00000 -0.00025 -0.00025 -0.30248 D15 -2.43736 0.00000 0.00000 -0.00029 -0.00029 -2.43765 D16 -0.16478 -0.00001 0.00000 -0.00044 -0.00044 -0.16522 D17 1.83397 -0.00001 0.00000 -0.00056 -0.00056 1.83340 D18 -2.24555 -0.00001 0.00000 -0.00046 -0.00046 -2.24602 D19 2.92783 0.00001 0.00000 0.00124 0.00124 2.92907 D20 -1.35661 -0.00000 0.00000 0.00112 0.00112 -1.35549 D21 0.84706 0.00001 0.00000 0.00122 0.00122 0.84828 D22 0.16331 0.00000 0.00000 0.00042 0.00042 0.16373 D23 2.26718 -0.00001 0.00000 0.00023 0.00023 2.26742 D24 -1.88087 -0.00000 0.00000 0.00027 0.00027 -1.88060 D25 -1.80165 0.00001 0.00000 0.00044 0.00044 -1.80120 D26 0.30223 -0.00000 0.00000 0.00025 0.00025 0.30248 D27 2.43736 -0.00000 0.00000 0.00029 0.00029 2.43765 D28 2.23328 0.00000 0.00000 0.00042 0.00042 2.23370 D29 -1.94603 -0.00001 0.00000 0.00023 0.00023 -1.94580 D30 0.18910 -0.00000 0.00000 0.00027 0.00027 0.18937 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.001080 0.000006 NO RMS Displacement 0.000248 0.000004 NO Predicted change in Energy=-4.338465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000007 -0.000030 0.000024 2 6 0 0.000067 -0.000571 1.535104 3 6 0 1.533873 -0.000030 1.597615 4 6 0 1.525486 -0.253841 0.070517 5 35 0 2.661615 0.929743 -1.020303 6 1 0 1.819142 -1.259104 -0.211428 7 1 0 1.926001 0.979771 1.877548 8 1 0 1.995627 -0.761988 2.226784 9 8 0 -0.861707 -0.041974 2.362511 10 1 0 -0.609874 -0.761988 -0.486939 11 1 0 -0.263758 0.979771 -0.403165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535080 0.000000 3 C 2.214743 1.535080 0.000000 4 C 1.548069 2.129804 1.548069 0.000000 5 Br 2.998295 3.805185 2.998295 1.970165 0.000000 6 H 2.222450 2.818389 2.222450 1.084565 2.480946 7 H 2.862623 2.188050 1.091849 2.224313 2.990179 8 H 3.085708 2.245092 1.090711 2.264671 3.721434 9 O 2.515080 1.195395 2.515080 3.316144 4.980107 10 H 1.090711 2.245092 3.085708 2.264671 3.721434 11 H 1.091849 2.188050 2.862623 2.224313 2.990179 6 7 8 9 10 6 H 0.000000 7 H 3.063952 0.000000 8 H 2.494625 1.777789 0.000000 9 O 3.910693 3.008400 2.949780 0.000000 10 H 2.494625 3.880101 3.762038 2.949780 0.000000 11 H 3.063952 3.161756 3.880101 3.008400 1.777789 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042244 1.123359 1.107371 2 6 0 -0.311998 2.125712 -0.000000 3 6 0 0.042244 1.123359 -1.107371 4 6 0 0.632414 0.216746 -0.000000 5 35 0 0.042244 -1.662948 0.000000 6 1 0 1.715902 0.168434 -0.000000 7 1 0 -0.851702 0.712522 -1.580878 8 1 0 0.726269 1.474400 -1.881019 9 8 0 -0.671625 3.265729 -0.000000 10 1 0 0.726269 1.474400 1.881019 11 1 0 -0.851702 0.712522 1.580878 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0044241 1.0196229 0.9668128 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3085845311 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.10D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215073 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0013 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 -0.000019536 -0.000075545 0.000024590 2 6 0.000041846 0.000172983 -0.000040178 3 6 -0.000025365 -0.000075545 0.000018519 4 6 0.000021238 0.000016845 -0.000020391 5 35 0.000004740 0.000003524 -0.000004551 6 1 -0.000002070 0.000000511 0.000001987 7 1 -0.000015527 0.000002674 -0.000002068 8 1 0.000012338 0.000002471 -0.000003845 9 8 -0.000023445 -0.000053061 0.000022510 10 1 0.000004343 0.000002471 -0.000012171 11 1 0.000001435 0.000002674 0.000015598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172983 RMS 0.000039929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034329 RMS 0.000011773 Search for a local minimum. Step number 2 out of a maximum of 50 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= 3.94D-08 DEPred=-4.34D-08 R=-9.08D-01 Trust test=-9.08D-01 RLast= 3.48D-03 DXMaxT set to 5.00D-02 ITU= -1 0 Eigenvalues --- 0.00281 0.01029 0.02747 0.04634 0.04800 Eigenvalues --- 0.04960 0.05167 0.06001 0.06147 0.07140 Eigenvalues --- 0.07595 0.07637 0.08378 0.10944 0.15092 Eigenvalues --- 0.21101 0.23053 0.24889 0.26310 0.28014 Eigenvalues --- 0.28294 0.34600 0.34620 0.34673 0.34729 Eigenvalues --- 0.35427 0.98508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.66997192D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19522 0.80478 Iteration 1 RMS(Cart)= 0.00028359 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.37D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90088 -0.00002 0.00013 -0.00025 -0.00012 2.90076 R2 2.92543 0.00001 -0.00006 0.00011 0.00005 2.92548 R3 2.06115 0.00000 0.00002 -0.00004 -0.00002 2.06113 R4 2.06330 -0.00000 -0.00001 0.00001 0.00000 2.06330 R5 2.90088 -0.00002 0.00013 -0.00025 -0.00012 2.90076 R6 2.25897 0.00003 -0.00007 0.00015 0.00007 2.25904 R7 2.92543 0.00001 -0.00006 0.00011 0.00005 2.92548 R8 2.06330 -0.00000 -0.00001 0.00001 0.00000 2.06330 R9 2.06115 0.00000 0.00002 -0.00004 -0.00002 2.06113 R10 3.72307 0.00001 0.00008 -0.00013 -0.00005 3.72302 R11 2.04953 -0.00000 0.00001 -0.00003 -0.00001 2.04952 A1 1.52514 0.00001 0.00007 -0.00002 0.00004 1.52518 A2 2.03336 0.00001 -0.00002 0.00011 0.00009 2.03345 A3 1.94938 -0.00002 -0.00002 -0.00008 -0.00009 1.94928 A4 2.04518 -0.00000 -0.00004 0.00005 0.00001 2.04518 A5 1.98448 -0.00000 0.00007 -0.00013 -0.00007 1.98441 A6 1.90388 0.00000 -0.00003 0.00005 0.00001 1.90390 A7 1.61158 0.00000 -0.00008 0.00019 0.00011 1.61169 A8 2.33525 -0.00000 0.00001 -0.00009 -0.00009 2.33516 A9 2.33525 -0.00000 0.00001 -0.00009 -0.00009 2.33516 A10 1.52514 0.00001 0.00007 -0.00002 0.00004 1.52518 A11 1.94938 -0.00002 -0.00002 -0.00008 -0.00009 1.94928 A12 2.03336 0.00001 -0.00002 0.00011 0.00009 2.03345 A13 1.98448 -0.00000 0.00007 -0.00013 -0.00007 1.98441 A14 2.04518 -0.00000 -0.00004 0.00005 0.00001 2.04518 A15 1.90388 0.00000 -0.00003 0.00005 0.00001 1.90390 A16 1.59418 -0.00001 0.00006 -0.00007 -0.00001 1.59416 A17 2.03147 0.00001 0.00008 -0.00011 -0.00003 2.03143 A18 1.98990 -0.00000 -0.00011 0.00015 0.00004 1.98994 A19 2.03147 0.00001 0.00008 -0.00011 -0.00003 2.03143 A20 1.98990 -0.00000 -0.00011 0.00015 0.00004 1.98994 A21 1.83046 -0.00000 -0.00000 0.00000 0.00000 1.83046 D1 0.16522 -0.00002 -0.00036 -0.00019 -0.00055 0.16468 D2 -2.92907 0.00001 0.00100 -0.00027 0.00073 -2.92834 D3 2.24602 -0.00002 -0.00037 -0.00012 -0.00050 2.24552 D4 -0.84828 0.00002 0.00098 -0.00020 0.00078 -0.84750 D5 -1.83340 -0.00002 -0.00045 -0.00003 -0.00048 -1.83388 D6 1.35549 0.00001 0.00090 -0.00011 0.00079 1.35628 D7 -0.16373 0.00002 0.00034 0.00021 0.00055 -0.16318 D8 -2.26742 0.00001 0.00019 0.00042 0.00061 -2.26681 D9 1.88060 0.00001 0.00022 0.00038 0.00060 1.88120 D10 -2.23370 0.00000 0.00034 0.00008 0.00042 -2.23328 D11 1.94580 -0.00001 0.00018 0.00029 0.00048 1.94628 D12 -0.18937 -0.00001 0.00022 0.00026 0.00047 -0.18890 D13 1.80120 0.00000 0.00036 0.00010 0.00046 1.80166 D14 -0.30248 -0.00000 0.00021 0.00031 0.00052 -0.30197 D15 -2.43765 -0.00001 0.00024 0.00027 0.00051 -2.43714 D16 -0.16522 0.00002 0.00036 0.00019 0.00055 -0.16468 D17 1.83340 0.00002 0.00045 0.00003 0.00048 1.83388 D18 -2.24602 0.00002 0.00037 0.00012 0.00050 -2.24552 D19 2.92907 -0.00001 -0.00100 0.00027 -0.00073 2.92834 D20 -1.35549 -0.00001 -0.00090 0.00011 -0.00079 -1.35628 D21 0.84828 -0.00002 -0.00098 0.00020 -0.00078 0.84750 D22 0.16373 -0.00002 -0.00034 -0.00021 -0.00055 0.16318 D23 2.26742 -0.00001 -0.00019 -0.00042 -0.00061 2.26681 D24 -1.88060 -0.00001 -0.00022 -0.00038 -0.00060 -1.88120 D25 -1.80120 -0.00000 -0.00036 -0.00010 -0.00046 -1.80166 D26 0.30248 0.00000 -0.00021 -0.00031 -0.00052 0.30197 D27 2.43765 0.00001 -0.00024 -0.00027 -0.00051 2.43714 D28 2.23370 -0.00000 -0.00034 -0.00008 -0.00042 2.23328 D29 -1.94580 0.00001 -0.00018 -0.00029 -0.00048 -1.94628 D30 0.18937 0.00001 -0.00022 -0.00026 -0.00047 0.18890 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.001079 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-8.349535D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000038 -0.000141 0.000037 2 6 0 0.000120 -0.000000 1.535053 3 6 0 1.533859 -0.000141 1.597646 4 6 0 1.525510 -0.253799 0.070494 5 35 0 2.661441 0.930108 -1.020136 6 1 0 1.819320 -1.258968 -0.211599 7 1 0 1.926310 0.979513 1.877641 8 1 0 1.995329 -0.762293 2.226772 9 8 0 -0.861673 -0.041739 2.362478 10 1 0 -0.609874 -0.762293 -0.486640 11 1 0 -0.263839 0.979513 -0.403478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535016 0.000000 3 C 2.214767 1.535016 0.000000 4 C 1.548096 2.129826 1.548096 0.000000 5 Br 2.998264 3.804828 2.998264 1.970140 0.000000 6 H 2.222498 2.818737 2.222498 1.084558 2.480918 7 H 2.862855 2.187926 1.091850 2.224292 2.989978 8 H 3.085566 2.245089 1.090702 2.264692 3.721605 9 O 2.515010 1.195434 2.515010 3.316143 4.979849 10 H 1.090702 2.245089 3.085566 2.264692 3.721605 11 H 1.091850 2.187926 2.862855 2.224292 2.989978 6 7 8 9 10 6 H 0.000000 7 H 3.063848 0.000000 8 H 2.494658 1.777792 0.000000 9 O 3.910913 3.008467 2.949589 0.000000 10 H 2.494658 3.880199 3.761608 2.949589 0.000000 11 H 3.063848 3.162318 3.880199 3.008467 1.777792 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042374 1.123407 1.107384 2 6 0 -0.312663 2.125368 -0.000000 3 6 0 0.042374 1.123407 -1.107384 4 6 0 0.632590 0.216793 0.000000 5 35 0 0.042374 -1.662860 0.000000 6 1 0 1.716070 0.168450 0.000000 7 1 0 -0.851294 0.712274 -1.581159 8 1 0 0.726459 1.474806 -1.880804 9 8 0 -0.672194 3.265455 -0.000000 10 1 0 0.726459 1.474806 1.880804 11 1 0 -0.851294 0.712274 1.581159 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0027109 1.0197130 0.9669106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3151229049 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000065 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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0013 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 0.000006281 0.000012261 0.000008941 2 6 -0.000021733 -0.000011673 0.000020867 3 6 -0.000008678 0.000012261 -0.000006640 4 6 0.000006952 -0.000010089 -0.000006675 5 35 0.000009266 0.000008230 -0.000008896 6 1 -0.000001366 -0.000003479 0.000001312 7 1 0.000003240 -0.000001597 0.000000683 8 1 -0.000000583 -0.000003073 0.000002133 9 8 0.000009328 0.000001827 -0.000008956 10 1 -0.000002155 -0.000003073 0.000000496 11 1 -0.000000550 -0.000001597 -0.000003265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021733 RMS 0.000008262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015324 RMS 0.000004093 Search for a local minimum. Step number 3 out of a maximum of 50 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= -7.83D-08 DEPred=-8.35D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 3.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 Eigenvalues --- 0.00292 0.01034 0.02747 0.04559 0.04800 Eigenvalues --- 0.05085 0.05168 0.05970 0.06147 0.07131 Eigenvalues --- 0.07595 0.08319 0.08534 0.10944 0.15729 Eigenvalues --- 0.19933 0.23876 0.24883 0.26311 0.28296 Eigenvalues --- 0.28399 0.34600 0.34620 0.34729 0.34772 Eigenvalues --- 0.35455 0.99671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.89485451D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73692 0.05040 0.21268 Iteration 1 RMS(Cart)= 0.00006316 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.86D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90076 0.00000 0.00007 -0.00006 0.00001 2.90077 R2 2.92548 0.00001 -0.00003 0.00005 0.00002 2.92549 R3 2.06113 0.00000 0.00001 -0.00000 0.00001 2.06114 R4 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R5 2.90076 0.00000 0.00007 -0.00006 0.00001 2.90077 R6 2.25904 -0.00001 -0.00004 0.00003 -0.00001 2.25903 R7 2.92548 0.00001 -0.00003 0.00005 0.00002 2.92549 R8 2.06330 -0.00000 -0.00000 0.00000 -0.00000 2.06330 R9 2.06113 0.00000 0.00001 -0.00000 0.00001 2.06114 R10 3.72302 0.00002 0.00003 0.00006 0.00009 3.72311 R11 2.04952 0.00000 0.00001 -0.00000 0.00001 2.04952 A1 1.52518 0.00001 0.00001 0.00002 0.00003 1.52521 A2 2.03345 -0.00001 -0.00003 -0.00000 -0.00003 2.03342 A3 1.94928 0.00000 0.00002 0.00001 0.00003 1.94931 A4 2.04518 -0.00000 -0.00001 -0.00000 -0.00002 2.04516 A5 1.98441 -0.00000 0.00004 -0.00003 0.00001 1.98442 A6 1.90390 0.00000 -0.00001 0.00000 -0.00001 1.90389 A7 1.61169 -0.00001 -0.00005 0.00001 -0.00004 1.61164 A8 2.33516 0.00000 0.00002 -0.00000 0.00002 2.33518 A9 2.33516 0.00000 0.00002 -0.00000 0.00002 2.33518 A10 1.52518 0.00001 0.00001 0.00002 0.00003 1.52521 A11 1.94928 0.00000 0.00002 0.00001 0.00003 1.94931 A12 2.03345 -0.00001 -0.00003 -0.00000 -0.00003 2.03342 A13 1.98441 -0.00000 0.00004 -0.00003 0.00001 1.98442 A14 2.04518 -0.00000 -0.00001 -0.00000 -0.00002 2.04516 A15 1.90390 0.00000 -0.00001 0.00000 -0.00001 1.90389 A16 1.59416 -0.00001 0.00002 -0.00007 -0.00005 1.59412 A17 2.03143 0.00000 0.00003 -0.00001 0.00002 2.03145 A18 1.98994 0.00000 -0.00004 0.00003 -0.00001 1.98993 A19 2.03143 0.00000 0.00003 -0.00001 0.00002 2.03145 A20 1.98994 0.00000 -0.00004 0.00003 -0.00001 1.98993 A21 1.83046 -0.00000 -0.00000 0.00002 0.00002 1.83048 D1 0.16468 0.00000 0.00005 0.00004 0.00009 0.16476 D2 -2.92834 0.00000 0.00007 0.00003 0.00010 -2.92825 D3 2.24552 0.00000 0.00003 0.00004 0.00008 2.24560 D4 -0.84750 0.00000 0.00005 0.00003 0.00009 -0.84741 D5 -1.83388 -0.00000 0.00001 0.00005 0.00006 -1.83382 D6 1.35628 -0.00000 0.00003 0.00004 0.00007 1.35635 D7 -0.16318 -0.00000 -0.00006 -0.00003 -0.00009 -0.16326 D8 -2.26681 -0.00000 -0.00011 0.00002 -0.00009 -2.26689 D9 1.88120 -0.00000 -0.00010 -0.00002 -0.00012 1.88108 D10 -2.23328 0.00000 -0.00002 -0.00004 -0.00006 -2.23334 D11 1.94628 0.00000 -0.00008 0.00001 -0.00006 1.94622 D12 -0.18890 -0.00000 -0.00007 -0.00003 -0.00010 -0.18900 D13 1.80166 0.00000 -0.00003 -0.00001 -0.00004 1.80162 D14 -0.30197 0.00000 -0.00008 0.00004 -0.00004 -0.30201 D15 -2.43714 0.00000 -0.00007 -0.00000 -0.00007 -2.43722 D16 -0.16468 -0.00000 -0.00005 -0.00004 -0.00009 -0.16476 D17 1.83388 0.00000 -0.00001 -0.00005 -0.00006 1.83382 D18 -2.24552 -0.00000 -0.00003 -0.00004 -0.00008 -2.24560 D19 2.92834 -0.00000 -0.00007 -0.00003 -0.00010 2.92825 D20 -1.35628 0.00000 -0.00003 -0.00004 -0.00007 -1.35635 D21 0.84750 -0.00000 -0.00005 -0.00003 -0.00009 0.84741 D22 0.16318 0.00000 0.00006 0.00003 0.00009 0.16326 D23 2.26681 0.00000 0.00011 -0.00002 0.00009 2.26689 D24 -1.88120 0.00000 0.00010 0.00002 0.00012 -1.88108 D25 -1.80166 -0.00000 0.00003 0.00001 0.00004 -1.80162 D26 0.30197 -0.00000 0.00008 -0.00004 0.00004 0.30201 D27 2.43714 -0.00000 0.00007 0.00000 0.00007 2.43722 D28 2.23328 -0.00000 0.00002 0.00004 0.00006 2.23334 D29 -1.94628 -0.00000 0.00008 -0.00001 0.00006 -1.94622 D30 0.18890 0.00000 0.00007 0.00003 0.00010 0.18900 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.793501D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000029 -0.000101 0.000053 2 6 0 0.000097 -0.000046 1.535075 3 6 0 1.533843 -0.000101 1.597636 4 6 0 1.525521 -0.253808 0.070484 5 35 0 2.661523 0.930046 -1.020215 6 1 0 1.819281 -1.259009 -0.211561 7 1 0 1.926275 0.979564 1.877616 8 1 0 1.995339 -0.762230 2.226779 9 8 0 -0.861689 -0.041889 2.362493 10 1 0 -0.609880 -0.762230 -0.486650 11 1 0 -0.263816 0.979564 -0.403442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214731 1.535022 0.000000 4 C 1.548105 2.129869 1.548105 0.000000 5 Br 2.998329 3.804966 2.998329 1.970186 0.000000 6 H 2.222503 2.818716 2.222503 1.084561 2.480978 7 H 2.862801 2.187952 1.091850 2.224306 2.990061 8 H 3.085553 2.245077 1.090707 2.264692 3.721635 9 O 2.515021 1.195427 2.515021 3.316171 4.979999 10 H 1.090707 2.245077 3.085553 2.264692 3.721635 11 H 1.091850 2.187952 2.862801 2.224306 2.990061 6 7 8 9 10 6 H 0.000000 7 H 3.063874 0.000000 8 H 2.494652 1.777789 0.000000 9 O 3.910849 3.008524 2.949563 0.000000 10 H 2.494652 3.880166 3.761631 2.949563 0.000000 11 H 3.063874 3.162234 3.880166 3.008524 1.777789 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042333 1.123429 1.107365 2 6 0 -0.312583 2.125462 -0.000000 3 6 0 0.042333 1.123429 -1.107365 4 6 0 0.632558 0.216783 -0.000000 5 35 0 0.042333 -1.662916 0.000000 6 1 0 1.716042 0.168464 0.000000 7 1 0 -0.851367 0.712339 -1.581117 8 1 0 0.726416 1.474779 -1.880815 9 8 0 -0.671956 3.265592 -0.000000 10 1 0 0.726416 1.474779 1.880815 11 1 0 -0.851367 0.712339 1.581117 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0033838 1.0196550 0.9668550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3092914441 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0013 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 -0.000001475 0.000001036 -0.000000271 2 6 -0.000001214 -0.000001290 0.000001165 3 6 0.000000210 0.000001036 0.000001485 4 6 -0.000001136 0.000002219 0.000001091 5 35 -0.000000714 -0.000001618 0.000000685 6 1 -0.000000078 0.000000377 0.000000075 7 1 0.000001250 -0.000000480 -0.000000291 8 1 0.000000645 -0.000000650 0.000001299 9 8 0.000003441 0.000000500 -0.000003304 10 1 -0.000001272 -0.000000650 -0.000000698 11 1 0.000000341 -0.000000480 -0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003441 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004776 RMS 0.000001016 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.28D-09 DEPred=-2.79D-09 R= 8.17D-01 Trust test= 8.17D-01 RLast= 4.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 Eigenvalues --- 0.00293 0.01031 0.02747 0.04562 0.04800 Eigenvalues --- 0.05023 0.05167 0.06106 0.06147 0.07127 Eigenvalues --- 0.07595 0.08115 0.08415 0.10944 0.15809 Eigenvalues --- 0.20138 0.24883 0.26310 0.27124 0.28295 Eigenvalues --- 0.28705 0.34564 0.34600 0.34621 0.34729 Eigenvalues --- 0.35538 0.99144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.71371962D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 0.93738 0.06262 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 0.00000 -0.00000 0.00000 0.00000 2.90077 R2 2.92549 0.00000 -0.00000 0.00000 -0.00000 2.92549 R3 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R4 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 0.00000 -0.00000 0.00000 0.00000 2.90077 R6 2.25903 -0.00000 0.00000 -0.00001 -0.00001 2.25902 R7 2.92549 0.00000 -0.00000 0.00000 -0.00000 2.92549 R8 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R10 3.72311 -0.00000 -0.00001 -0.00000 -0.00001 3.72311 R11 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 A1 1.52521 -0.00000 -0.00000 -0.00001 -0.00001 1.52520 A2 2.03342 0.00000 0.00000 -0.00000 -0.00000 2.03342 A3 1.94931 0.00000 -0.00000 0.00001 0.00001 1.94932 A4 2.04516 0.00000 0.00000 0.00000 0.00000 2.04517 A5 1.98442 0.00000 -0.00000 -0.00000 -0.00000 1.98442 A6 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90388 A7 1.61164 0.00000 0.00000 0.00000 0.00001 1.61165 A8 2.33518 -0.00000 -0.00000 -0.00000 -0.00000 2.33518 A9 2.33518 -0.00000 -0.00000 -0.00000 -0.00000 2.33518 A10 1.52521 -0.00000 -0.00000 -0.00001 -0.00001 1.52520 A11 1.94931 0.00000 -0.00000 0.00001 0.00001 1.94932 A12 2.03342 0.00000 0.00000 -0.00000 -0.00000 2.03342 A13 1.98442 0.00000 -0.00000 -0.00000 -0.00000 1.98442 A14 2.04516 0.00000 0.00000 0.00000 0.00000 2.04517 A15 1.90389 -0.00000 0.00000 -0.00000 -0.00000 1.90388 A16 1.59412 0.00000 0.00000 0.00001 0.00001 1.59413 A17 2.03145 -0.00000 -0.00000 0.00000 0.00000 2.03145 A18 1.98993 -0.00000 0.00000 -0.00000 -0.00000 1.98993 A19 2.03145 -0.00000 -0.00000 0.00000 0.00000 2.03145 A20 1.98993 -0.00000 0.00000 -0.00000 -0.00000 1.98993 A21 1.83048 0.00000 -0.00000 -0.00000 -0.00000 1.83047 D1 0.16476 -0.00000 -0.00001 -0.00000 -0.00001 0.16476 D2 -2.92825 -0.00000 -0.00001 0.00001 -0.00000 -2.92825 D3 2.24560 -0.00000 -0.00000 -0.00000 -0.00001 2.24559 D4 -0.84741 -0.00000 -0.00001 0.00000 -0.00000 -0.84741 D5 -1.83382 0.00000 -0.00000 0.00000 -0.00000 -1.83383 D6 1.35635 0.00000 -0.00000 0.00001 0.00000 1.35636 D7 -0.16326 0.00000 0.00001 0.00000 0.00001 -0.16326 D8 -2.26689 -0.00000 0.00001 -0.00001 -0.00000 -2.26690 D9 1.88108 0.00000 0.00001 -0.00000 0.00001 1.88109 D10 -2.23334 0.00000 0.00000 0.00001 0.00001 -2.23333 D11 1.94622 -0.00000 0.00000 -0.00000 0.00000 1.94622 D12 -0.18900 0.00000 0.00001 0.00000 0.00001 -0.18899 D13 1.80162 0.00000 0.00000 0.00001 0.00002 1.80164 D14 -0.30201 -0.00000 0.00000 0.00001 0.00001 -0.30200 D15 -2.43722 0.00000 0.00000 0.00001 0.00002 -2.43720 D16 -0.16476 0.00000 0.00001 0.00000 0.00001 -0.16476 D17 1.83382 -0.00000 0.00000 -0.00000 0.00000 1.83383 D18 -2.24560 0.00000 0.00000 0.00000 0.00001 -2.24559 D19 2.92825 0.00000 0.00001 -0.00001 0.00000 2.92825 D20 -1.35635 -0.00000 0.00000 -0.00001 -0.00000 -1.35636 D21 0.84741 0.00000 0.00001 -0.00000 0.00000 0.84741 D22 0.16326 -0.00000 -0.00001 -0.00000 -0.00001 0.16326 D23 2.26689 0.00000 -0.00001 0.00001 0.00000 2.26690 D24 -1.88108 -0.00000 -0.00001 0.00000 -0.00001 -1.88109 D25 -1.80162 -0.00000 -0.00000 -0.00001 -0.00002 -1.80164 D26 0.30201 0.00000 -0.00000 -0.00001 -0.00001 0.30200 D27 2.43722 -0.00000 -0.00000 -0.00001 -0.00002 2.43720 D28 2.23334 -0.00000 -0.00000 -0.00001 -0.00001 2.23333 D29 -1.94622 0.00000 -0.00000 0.00000 -0.00000 -1.94622 D30 0.18900 -0.00000 -0.00001 -0.00000 -0.00001 0.18899 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.126783D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000033 -0.000101 0.000051 2 6 0 0.000098 -0.000043 1.535074 3 6 0 1.533846 -0.000101 1.597640 4 6 0 1.525517 -0.253801 0.070487 5 35 0 2.661519 0.930048 -1.020211 6 1 0 1.819279 -1.259000 -0.211560 7 1 0 1.926292 0.979559 1.877622 8 1 0 1.995338 -0.762236 2.226782 9 8 0 -0.861686 -0.041888 2.362490 10 1 0 -0.609884 -0.762236 -0.486649 11 1 0 -0.263820 0.979559 -0.403458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535023 0.000000 3 C 2.214741 1.535023 0.000000 4 C 1.548105 2.129862 1.548105 0.000000 5 Br 2.998328 3.804959 2.998328 1.970183 0.000000 6 H 2.222500 2.818710 2.222500 1.084561 2.480971 7 H 2.862819 2.187963 1.091850 2.224304 2.990058 8 H 3.085562 2.245080 1.090709 2.264696 3.721638 9 O 2.515017 1.195424 2.515017 3.316161 4.979990 10 H 1.090709 2.245080 3.085562 2.264696 3.721638 11 H 1.091850 2.187963 2.862819 2.224304 2.990058 6 7 8 9 10 6 H 0.000000 7 H 3.063866 0.000000 8 H 2.494651 1.777788 0.000000 9 O 3.910840 3.008533 2.949560 0.000000 10 H 2.494651 3.880182 3.761634 2.949560 0.000000 11 H 3.063866 3.162264 3.880182 3.008533 1.777788 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042334 1.123429 1.107370 2 6 0 -0.312585 2.125457 -0.000000 3 6 0 0.042334 1.123429 -1.107370 4 6 0 0.632552 0.216785 -0.000000 5 35 0 0.042334 -1.662913 0.000000 6 1 0 1.716035 0.168463 -0.000000 7 1 0 -0.851357 0.712331 -1.581132 8 1 0 0.726421 1.474784 -1.880817 9 8 0 -0.671957 3.265584 -0.000000 10 1 0 0.726421 1.474784 1.880817 11 1 0 -0.851357 0.712331 1.581132 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0033417 1.0196588 0.9668574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3095730360 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0013 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 -0.000000156 0.000000818 0.000000535 2 6 0.000000368 -0.000000090 -0.000000353 3 6 -0.000000540 0.000000818 0.000000134 4 6 0.000000421 -0.000000594 -0.000000404 5 35 -0.000000238 -0.000000676 0.000000228 6 1 -0.000000012 -0.000000097 0.000000012 7 1 0.000000288 -0.000000244 0.000000006 8 1 -0.000000190 0.000000013 0.000000018 9 8 0.000000080 0.000000283 -0.000000077 10 1 -0.000000026 0.000000013 0.000000190 11 1 0.000000006 -0.000000244 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000818 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000141 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.82D-11 DEPred=-1.13D-10 R= 8.72D-01 Trust test= 8.72D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 Eigenvalues --- 0.00294 0.00969 0.02747 0.04518 0.04800 Eigenvalues --- 0.04963 0.05167 0.06062 0.06147 0.07094 Eigenvalues --- 0.07595 0.07666 0.08900 0.10944 0.15731 Eigenvalues --- 0.19861 0.24883 0.26310 0.27599 0.28295 Eigenvalues --- 0.28528 0.34487 0.34600 0.34729 0.35069 Eigenvalues --- 0.35597 0.99000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.12224856D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93826318D-03 Quartic linear search produced a step of 0.09270. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 -0.00000 0.00000 -0.00000 -0.00000 2.90077 R2 2.92549 0.00000 -0.00000 0.00000 0.00000 2.92550 R3 2.06114 -0.00000 0.00000 -0.00000 0.00000 2.06114 R4 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 -0.00000 0.00000 -0.00000 -0.00000 2.90077 R6 2.25902 -0.00000 -0.00000 0.00000 -0.00000 2.25902 R7 2.92549 0.00000 -0.00000 0.00000 0.00000 2.92550 R8 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 -0.00000 0.00000 -0.00000 0.00000 2.06114 R10 3.72311 -0.00000 -0.00000 -0.00000 -0.00000 3.72310 R11 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 A1 1.52520 -0.00000 -0.00000 0.00000 0.00000 1.52520 A2 2.03342 -0.00000 -0.00000 -0.00000 -0.00000 2.03342 A3 1.94932 0.00000 0.00000 0.00000 0.00001 1.94933 A4 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 A5 1.98442 0.00000 -0.00000 0.00000 0.00000 1.98442 A6 1.90388 -0.00000 -0.00000 -0.00000 -0.00000 1.90388 A7 1.61165 0.00000 0.00000 0.00000 0.00000 1.61165 A8 2.33518 -0.00000 -0.00000 -0.00000 -0.00000 2.33518 A9 2.33518 -0.00000 -0.00000 -0.00000 -0.00000 2.33518 A10 1.52520 -0.00000 -0.00000 0.00000 0.00000 1.52520 A11 1.94932 0.00000 0.00000 0.00000 0.00001 1.94933 A12 2.03342 -0.00000 -0.00000 -0.00000 -0.00000 2.03342 A13 1.98442 0.00000 -0.00000 0.00000 0.00000 1.98442 A14 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04517 A15 1.90388 -0.00000 -0.00000 -0.00000 -0.00000 1.90388 A16 1.59413 -0.00000 0.00000 -0.00000 -0.00000 1.59413 A17 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A18 1.98993 0.00000 -0.00000 0.00000 0.00000 1.98993 A19 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A20 1.98993 0.00000 -0.00000 0.00000 0.00000 1.98993 A21 1.83047 -0.00000 -0.00000 -0.00000 -0.00000 1.83047 D1 0.16476 0.00000 -0.00000 -0.00000 -0.00000 0.16475 D2 -2.92825 0.00000 -0.00000 0.00000 0.00000 -2.92824 D3 2.24559 -0.00000 -0.00000 -0.00001 -0.00001 2.24558 D4 -0.84741 -0.00000 -0.00000 -0.00000 -0.00000 -0.84741 D5 -1.83383 -0.00000 -0.00000 -0.00001 -0.00001 -1.83383 D6 1.35636 -0.00000 0.00000 -0.00000 0.00000 1.35636 D7 -0.16326 -0.00000 0.00000 0.00000 0.00000 -0.16325 D8 -2.26690 -0.00000 -0.00000 0.00001 0.00001 -2.26689 D9 1.88109 -0.00000 0.00000 0.00001 0.00001 1.88109 D10 -2.23333 0.00000 0.00000 0.00001 0.00001 -2.23332 D11 1.94622 0.00000 0.00000 0.00001 0.00001 1.94623 D12 -0.18899 0.00000 0.00000 0.00001 0.00001 -0.18897 D13 1.80164 0.00000 0.00000 0.00001 0.00001 1.80165 D14 -0.30200 0.00000 0.00000 0.00001 0.00001 -0.30199 D15 -2.43720 0.00000 0.00000 0.00001 0.00001 -2.43719 D16 -0.16476 -0.00000 0.00000 0.00000 0.00000 -0.16475 D17 1.83383 0.00000 0.00000 0.00001 0.00001 1.83383 D18 -2.24559 0.00000 0.00000 0.00001 0.00001 -2.24558 D19 2.92825 -0.00000 0.00000 -0.00000 -0.00000 2.92824 D20 -1.35636 0.00000 -0.00000 0.00000 -0.00000 -1.35636 D21 0.84741 0.00000 0.00000 0.00000 0.00000 0.84741 D22 0.16326 0.00000 -0.00000 -0.00000 -0.00000 0.16325 D23 2.26690 0.00000 0.00000 -0.00001 -0.00001 2.26689 D24 -1.88109 0.00000 -0.00000 -0.00001 -0.00001 -1.88109 D25 -1.80164 -0.00000 -0.00000 -0.00001 -0.00001 -1.80165 D26 0.30200 -0.00000 -0.00000 -0.00001 -0.00001 0.30199 D27 2.43720 -0.00000 -0.00000 -0.00001 -0.00001 2.43719 D28 2.23333 -0.00000 -0.00000 -0.00001 -0.00001 2.23332 D29 -1.94622 -0.00000 -0.00000 -0.00001 -0.00001 -1.94623 D30 0.18899 -0.00000 -0.00000 -0.00001 -0.00001 0.18897 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.591501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000101 0.000051 2 6 0 0.000098 -0.000038 1.535073 3 6 0 1.533845 -0.000101 1.597641 4 6 0 1.525518 -0.253800 0.070487 5 35 0 2.661515 0.930053 -1.020208 6 1 0 1.819283 -1.258997 -0.211563 7 1 0 1.926300 0.979554 1.877625 8 1 0 1.995332 -0.762241 2.226782 9 8 0 -0.861685 -0.041883 2.362490 10 1 0 -0.609884 -0.762241 -0.486643 11 1 0 -0.263823 0.979554 -0.403467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129862 1.548106 0.000000 5 Br 2.998326 3.804953 2.998326 1.970181 0.000000 6 H 2.222502 2.818714 2.222502 1.084561 2.480968 7 H 2.862825 2.187965 1.091849 2.224305 2.990054 8 H 3.085558 2.245077 1.090709 2.264695 3.721640 9 O 2.515016 1.195424 2.515016 3.316161 4.979984 10 H 1.090709 2.245077 3.085558 2.264695 3.721640 11 H 1.091849 2.187965 2.862825 2.224305 2.990054 6 7 8 9 10 6 H 0.000000 7 H 3.063865 0.000000 8 H 2.494651 1.777787 0.000000 9 O 3.910845 3.008535 2.949555 0.000000 10 H 2.494651 3.880185 3.761625 2.949555 0.000000 11 H 3.063865 3.162280 3.880185 3.008535 1.777787 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042335 1.123428 1.107370 2 6 0 -0.312591 2.125452 0.000000 3 6 0 0.042335 1.123428 -1.107370 4 6 0 0.632554 0.216784 -0.000000 5 35 0 0.042335 -1.662911 -0.000000 6 1 0 1.716038 0.168461 -0.000000 7 1 0 -0.851349 0.712326 -1.581140 8 1 0 0.726425 1.474790 -1.880812 9 8 0 -0.671966 3.265579 0.000000 10 1 0 0.726425 1.474790 1.880812 11 1 0 -0.851349 0.712326 1.581140 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0033153 1.0196610 0.9668596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097934694 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000001 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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0013 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 0.000000169 0.000000586 0.000000039 2 6 0.000000043 -0.000000213 -0.000000042 3 6 -0.000000032 0.000000586 -0.000000170 4 6 0.000000107 -0.000000651 -0.000000103 5 35 0.000000136 -0.000000258 -0.000000130 6 1 -0.000000159 -0.000000253 0.000000153 7 1 0.000000127 -0.000000082 0.000000024 8 1 -0.000000188 -0.000000039 0.000000011 9 8 -0.000000166 0.000000447 0.000000159 10 1 -0.000000019 -0.000000039 0.000000187 11 1 -0.000000019 -0.000000082 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000651 RMS 0.000000235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000077 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.68D-11 DEPred=-4.59D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 Eigenvalues --- 0.00188 0.00883 0.02747 0.04631 0.04721 Eigenvalues --- 0.04800 0.05167 0.06078 0.06147 0.06562 Eigenvalues --- 0.07302 0.07595 0.08894 0.10944 0.16905 Eigenvalues --- 0.20634 0.24883 0.26310 0.27880 0.28295 Eigenvalues --- 0.30024 0.34523 0.34600 0.34729 0.35161 Eigenvalues --- 0.35790 1.01483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.08097898D-12. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88224314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 -0.00000 0.00000 -0.00000 -0.00000 2.90077 R2 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R3 2.06114 -0.00000 0.00000 0.00000 0.00000 2.06114 R4 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 -0.00000 0.00000 -0.00000 -0.00000 2.90077 R6 2.25902 0.00000 0.00000 0.00000 0.00000 2.25902 R7 2.92550 0.00000 0.00000 0.00000 0.00000 2.92550 R8 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 -0.00000 0.00000 0.00000 0.00000 2.06114 R10 3.72310 0.00000 0.00000 -0.00000 -0.00000 3.72310 R11 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 A1 1.52520 0.00000 0.00000 0.00000 0.00000 1.52520 A2 2.03342 -0.00000 0.00000 -0.00000 -0.00000 2.03341 A3 1.94933 0.00000 0.00000 0.00000 0.00000 1.94933 A4 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A5 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A6 1.90388 0.00000 0.00000 -0.00000 -0.00000 1.90388 A7 1.61165 -0.00000 0.00000 0.00000 0.00000 1.61165 A8 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A9 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A10 1.52520 0.00000 0.00000 0.00000 0.00000 1.52520 A11 1.94933 0.00000 0.00000 0.00000 0.00000 1.94933 A12 2.03342 -0.00000 0.00000 -0.00000 -0.00000 2.03341 A13 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A14 2.04517 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A15 1.90388 0.00000 0.00000 -0.00000 -0.00000 1.90388 A16 1.59413 -0.00000 0.00000 -0.00000 -0.00000 1.59413 A17 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A18 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A19 2.03145 0.00000 0.00000 -0.00000 -0.00000 2.03145 A20 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A21 1.83047 0.00000 0.00000 0.00000 0.00000 1.83047 D1 0.16475 0.00000 0.00000 -0.00000 -0.00000 0.16475 D2 -2.92824 0.00000 0.00000 -0.00000 -0.00000 -2.92825 D3 2.24558 -0.00000 0.00000 -0.00000 -0.00000 2.24558 D4 -0.84741 -0.00000 0.00000 -0.00000 -0.00000 -0.84742 D5 -1.83383 -0.00000 0.00000 -0.00000 -0.00000 -1.83384 D6 1.35636 -0.00000 0.00000 -0.00000 -0.00000 1.35635 D7 -0.16325 -0.00000 0.00000 0.00000 0.00000 -0.16325 D8 -2.26689 -0.00000 0.00000 0.00000 0.00000 -2.26689 D9 1.88109 -0.00000 0.00000 0.00000 0.00000 1.88110 D10 -2.23332 0.00000 0.00000 0.00000 0.00000 -2.23332 D11 1.94623 0.00000 0.00000 0.00001 0.00001 1.94623 D12 -0.18897 0.00000 0.00000 0.00000 0.00000 -0.18897 D13 1.80165 -0.00000 0.00000 0.00000 0.00000 1.80166 D14 -0.30199 0.00000 0.00000 0.00001 0.00001 -0.30198 D15 -2.43719 -0.00000 0.00000 0.00000 0.00000 -2.43718 D16 -0.16475 -0.00000 0.00000 0.00000 0.00000 -0.16475 D17 1.83383 0.00000 0.00000 0.00000 0.00000 1.83384 D18 -2.24558 0.00000 0.00000 0.00000 0.00000 -2.24558 D19 2.92824 -0.00000 0.00000 0.00000 0.00000 2.92825 D20 -1.35636 0.00000 0.00000 0.00000 0.00000 -1.35635 D21 0.84741 0.00000 0.00000 0.00000 0.00000 0.84742 D22 0.16325 0.00000 0.00000 -0.00000 -0.00000 0.16325 D23 2.26689 0.00000 0.00000 -0.00000 -0.00000 2.26689 D24 -1.88109 0.00000 0.00000 -0.00000 -0.00000 -1.88110 D25 -1.80165 0.00000 0.00000 -0.00000 -0.00000 -1.80166 D26 0.30199 -0.00000 0.00000 -0.00001 -0.00001 0.30198 D27 2.43719 0.00000 0.00000 -0.00000 -0.00000 2.43718 D28 2.23332 -0.00000 0.00000 -0.00000 -0.00000 2.23332 D29 -1.94623 -0.00000 0.00000 -0.00001 -0.00001 -1.94623 D30 0.18897 -0.00000 0.00000 -0.00000 -0.00000 0.18897 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.081313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000101 0.000051 2 6 0 0.000099 -0.000036 1.535073 3 6 0 1.533845 -0.000101 1.597641 4 6 0 1.525518 -0.253799 0.070487 5 35 0 2.661514 0.930056 -1.020207 6 1 0 1.819284 -1.258996 -0.211564 7 1 0 1.926303 0.979552 1.877628 8 1 0 1.995329 -0.762244 2.226781 9 8 0 -0.861685 -0.041879 2.362489 10 1 0 -0.609882 -0.762244 -0.486640 11 1 0 -0.263826 0.979552 -0.403470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129862 1.548106 0.000000 5 Br 2.998325 3.804952 2.998325 1.970181 0.000000 6 H 2.222502 2.818716 2.222502 1.084561 2.480968 7 H 2.862828 2.187967 1.091849 2.224307 2.990055 8 H 3.085556 2.245075 1.090709 2.264695 3.721641 9 O 2.515015 1.195424 2.515015 3.316161 4.979982 10 H 1.090709 2.245075 3.085556 2.264695 3.721641 11 H 1.091849 2.187967 2.862828 2.224307 2.990055 6 7 8 9 10 6 H 0.000000 7 H 3.063866 0.000000 8 H 2.494650 1.777787 0.000000 9 O 3.910847 3.008536 2.949554 0.000000 10 H 2.494650 3.880187 3.761619 2.949554 0.000000 11 H 3.063866 3.162289 3.880187 3.008536 1.777787 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042336 1.123429 1.107370 2 6 0 -0.312593 2.125451 -0.000000 3 6 0 0.042336 1.123429 -1.107370 4 6 0 0.632556 0.216784 -0.000000 5 35 0 0.042336 -1.662911 0.000000 6 1 0 1.716039 0.168461 -0.000000 7 1 0 -0.851346 0.712325 -1.581144 8 1 0 0.726427 1.474793 -1.880809 9 8 0 -0.671971 3.265577 -0.000000 10 1 0 0.726427 1.474793 1.880809 11 1 0 -0.851346 0.712325 1.581144 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0033025 1.0196614 0.9668601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098113736 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0013 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 0.000000139 0.000000173 -0.000000102 2 6 -0.000000039 0.000000071 0.000000038 3 6 0.000000108 0.000000173 -0.000000135 4 6 -0.000000061 -0.000000334 0.000000058 5 35 0.000000165 -0.000000261 -0.000000158 6 1 -0.000000159 -0.000000232 0.000000152 7 1 0.000000089 0.000000008 -0.000000055 8 1 -0.000000127 -0.000000016 0.000000035 9 8 -0.000000134 0.000000426 0.000000129 10 1 -0.000000040 -0.000000016 0.000000125 11 1 0.000000058 0.000000008 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000426 RMS 0.000000150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000045 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 DE= -1.82D-12 DEPred=-2.08D-12 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 Eigenvalues --- 0.00159 0.00908 0.02747 0.04420 0.04774 Eigenvalues --- 0.04800 0.05167 0.06147 0.06159 0.06244 Eigenvalues --- 0.07373 0.07595 0.08726 0.10944 0.17243 Eigenvalues --- 0.21222 0.24883 0.26310 0.27384 0.28295 Eigenvalues --- 0.28963 0.34457 0.34600 0.34729 0.35109 Eigenvalues --- 0.35540 1.00818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.71026554D-13. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59336281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.21D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 0.00000 0.00000 0.00000 0.00000 2.90077 R2 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R3 2.06114 -0.00000 0.00000 0.00000 0.00000 2.06114 R4 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 0.00000 0.00000 0.00000 0.00000 2.90077 R6 2.25902 0.00000 0.00000 0.00000 0.00000 2.25902 R7 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R8 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 -0.00000 0.00000 0.00000 0.00000 2.06114 R10 3.72310 0.00000 0.00000 0.00000 0.00000 3.72310 R11 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 A1 1.52520 0.00000 0.00000 0.00000 0.00000 1.52521 A2 2.03341 -0.00000 0.00000 -0.00000 -0.00000 2.03341 A3 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A4 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A5 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A6 1.90388 0.00000 0.00000 -0.00000 -0.00000 1.90388 A7 1.61165 -0.00000 0.00000 -0.00000 -0.00000 1.61165 A8 2.33518 0.00000 0.00000 0.00000 0.00000 2.33518 A9 2.33518 0.00000 0.00000 0.00000 0.00000 2.33518 A10 1.52520 0.00000 0.00000 0.00000 0.00000 1.52521 A11 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A12 2.03341 -0.00000 0.00000 -0.00000 -0.00000 2.03341 A13 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A14 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A15 1.90388 0.00000 0.00000 -0.00000 -0.00000 1.90388 A16 1.59413 -0.00000 0.00000 -0.00000 -0.00000 1.59413 A17 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A18 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A19 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A20 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A21 1.83047 0.00000 0.00000 0.00000 0.00000 1.83047 D1 0.16475 0.00000 0.00000 -0.00000 -0.00000 0.16475 D2 -2.92825 0.00000 0.00000 -0.00000 -0.00000 -2.92825 D3 2.24558 -0.00000 0.00000 -0.00000 -0.00000 2.24558 D4 -0.84742 -0.00000 0.00000 -0.00001 -0.00001 -0.84742 D5 -1.83384 -0.00000 0.00000 -0.00000 -0.00000 -1.83384 D6 1.35635 -0.00000 0.00000 -0.00001 -0.00001 1.35635 D7 -0.16325 -0.00000 0.00000 0.00000 0.00000 -0.16325 D8 -2.26689 0.00000 0.00000 0.00000 0.00000 -2.26688 D9 1.88110 -0.00000 0.00000 0.00000 0.00000 1.88110 D10 -2.23332 0.00000 0.00000 0.00000 0.00000 -2.23331 D11 1.94623 0.00000 0.00000 0.00001 0.00001 1.94624 D12 -0.18897 0.00000 0.00000 0.00000 0.00000 -0.18897 D13 1.80166 -0.00000 0.00000 0.00000 0.00000 1.80166 D14 -0.30198 0.00000 0.00000 0.00001 0.00001 -0.30197 D15 -2.43718 -0.00000 0.00000 0.00001 0.00001 -2.43718 D16 -0.16475 -0.00000 0.00000 0.00000 0.00000 -0.16475 D17 1.83384 0.00000 0.00000 0.00000 0.00000 1.83384 D18 -2.24558 0.00000 0.00000 0.00000 0.00000 -2.24558 D19 2.92825 -0.00000 0.00000 0.00000 0.00000 2.92825 D20 -1.35635 0.00000 0.00000 0.00001 0.00001 -1.35635 D21 0.84742 0.00000 0.00000 0.00001 0.00001 0.84742 D22 0.16325 0.00000 0.00000 -0.00000 -0.00000 0.16325 D23 2.26689 -0.00000 0.00000 -0.00000 -0.00000 2.26688 D24 -1.88110 0.00000 0.00000 -0.00000 -0.00000 -1.88110 D25 -1.80166 0.00000 0.00000 -0.00000 -0.00000 -1.80166 D26 0.30198 -0.00000 0.00000 -0.00001 -0.00001 0.30197 D27 2.43718 0.00000 0.00000 -0.00001 -0.00001 2.43718 D28 2.23332 -0.00000 0.00000 -0.00000 -0.00000 2.23331 D29 -1.94623 -0.00000 0.00000 -0.00001 -0.00001 -1.94624 D30 0.18897 -0.00000 0.00000 -0.00000 -0.00000 0.18897 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.590234D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000102 0.000051 2 6 0 0.000099 -0.000034 1.535073 3 6 0 1.533845 -0.000102 1.597641 4 6 0 1.525519 -0.253799 0.070486 5 35 0 2.661513 0.930060 -1.020205 6 1 0 1.819286 -1.258995 -0.211566 7 1 0 1.926306 0.979549 1.877630 8 1 0 1.995326 -0.762248 2.226779 9 8 0 -0.861685 -0.041872 2.362489 10 1 0 -0.609881 -0.762248 -0.486637 11 1 0 -0.263828 0.979549 -0.403473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129863 1.548106 0.000000 5 Br 2.998325 3.804950 2.998325 1.970181 0.000000 6 H 2.222502 2.818718 2.222502 1.084561 2.480969 7 H 2.862831 2.187967 1.091849 2.224308 2.990055 8 H 3.085554 2.245074 1.090709 2.264694 3.721642 9 O 2.515016 1.195424 2.515016 3.316162 4.979980 10 H 1.090709 2.245074 3.085554 2.264694 3.721642 11 H 1.091849 2.187967 2.862831 2.224308 2.990055 6 7 8 9 10 6 H 0.000000 7 H 3.063865 0.000000 8 H 2.494649 1.777787 0.000000 9 O 3.910851 3.008535 2.949554 0.000000 10 H 2.494649 3.880188 3.761613 2.949554 0.000000 11 H 3.063865 3.162297 3.880188 3.008535 1.777787 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042337 1.123429 1.107370 2 6 0 -0.312596 2.125450 -0.000000 3 6 0 0.042337 1.123429 -1.107370 4 6 0 0.632557 0.216785 -0.000000 5 35 0 0.042337 -1.662910 0.000000 6 1 0 1.716041 0.168461 -0.000000 7 1 0 -0.851342 0.712324 -1.581148 8 1 0 0.726431 1.474797 -1.880806 9 8 0 -0.671981 3.265573 -0.000000 10 1 0 0.726431 1.474797 1.880806 11 1 0 -0.851342 0.712324 1.581148 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0032787 1.0196619 0.9668608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098247186 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0013 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 0.000000057 0.000000089 -0.000000109 2 6 0.000000131 0.000000186 -0.000000125 3 6 0.000000112 0.000000089 -0.000000052 4 6 -0.000000148 -0.000000373 0.000000142 5 35 0.000000159 -0.000000278 -0.000000153 6 1 -0.000000147 -0.000000163 0.000000141 7 1 0.000000068 0.000000015 -0.000000072 8 1 -0.000000101 0.000000011 0.000000038 9 8 -0.000000162 0.000000398 0.000000155 10 1 -0.000000042 0.000000011 0.000000100 11 1 0.000000074 0.000000015 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000398 RMS 0.000000150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000038 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 Trust test= 0.00D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00135 0.00925 0.02747 0.04367 0.04798 Eigenvalues --- 0.04800 0.05167 0.06123 0.06147 0.06193 Eigenvalues --- 0.07427 0.07595 0.08656 0.10944 0.17769 Eigenvalues --- 0.21446 0.24883 0.26310 0.27231 0.28295 Eigenvalues --- 0.28800 0.34427 0.34600 0.34729 0.35325 Eigenvalues --- 0.35527 1.00380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.70032752D-13. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35011313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 0.00000 0.00000 -0.00000 -0.00000 2.90077 R2 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R3 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R4 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 0.00000 0.00000 -0.00000 -0.00000 2.90077 R6 2.25902 0.00000 0.00000 0.00000 0.00000 2.25902 R7 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R8 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R10 3.72310 0.00000 0.00000 0.00000 0.00000 3.72310 R11 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 A1 1.52521 -0.00000 0.00000 0.00000 0.00000 1.52521 A2 2.03341 0.00000 0.00000 -0.00000 -0.00000 2.03341 A3 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A4 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A5 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A6 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A7 1.61165 -0.00000 0.00000 0.00000 0.00000 1.61165 A8 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A9 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A10 1.52521 -0.00000 0.00000 0.00000 0.00000 1.52521 A11 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A12 2.03341 0.00000 0.00000 -0.00000 -0.00000 2.03341 A13 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A14 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A15 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A16 1.59413 0.00000 0.00000 0.00000 0.00000 1.59413 A17 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A18 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A19 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A20 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A21 1.83047 0.00000 0.00000 0.00000 0.00000 1.83047 D1 0.16475 0.00000 0.00000 -0.00000 -0.00000 0.16474 D2 -2.92825 0.00000 0.00000 -0.00000 -0.00000 -2.92825 D3 2.24558 -0.00000 0.00000 -0.00000 -0.00000 2.24557 D4 -0.84742 -0.00000 0.00000 -0.00000 -0.00000 -0.84743 D5 -1.83384 -0.00000 0.00000 -0.00000 -0.00000 -1.83384 D6 1.35635 -0.00000 0.00000 -0.00000 -0.00000 1.35634 D7 -0.16325 -0.00000 0.00000 0.00000 0.00000 -0.16325 D8 -2.26688 0.00000 0.00000 0.00000 0.00000 -2.26688 D9 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 D10 -2.23331 -0.00000 0.00000 0.00000 0.00000 -2.23331 D11 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 D12 -0.18897 0.00000 0.00000 0.00000 0.00000 -0.18896 D13 1.80166 -0.00000 0.00000 0.00000 0.00000 1.80166 D14 -0.30197 -0.00000 0.00000 0.00000 0.00000 -0.30197 D15 -2.43718 -0.00000 0.00000 0.00000 0.00000 -2.43717 D16 -0.16475 -0.00000 0.00000 0.00000 0.00000 -0.16474 D17 1.83384 0.00000 0.00000 0.00000 0.00000 1.83384 D18 -2.24558 0.00000 0.00000 0.00000 0.00000 -2.24557 D19 2.92825 -0.00000 0.00000 0.00000 0.00000 2.92825 D20 -1.35635 0.00000 0.00000 0.00000 0.00000 -1.35634 D21 0.84742 0.00000 0.00000 0.00000 0.00000 0.84743 D22 0.16325 0.00000 0.00000 -0.00000 -0.00000 0.16325 D23 2.26688 -0.00000 0.00000 -0.00000 -0.00000 2.26688 D24 -1.88110 -0.00000 0.00000 -0.00000 -0.00000 -1.88110 D25 -1.80166 0.00000 0.00000 -0.00000 -0.00000 -1.80166 D26 0.30197 0.00000 0.00000 -0.00000 -0.00000 0.30197 D27 2.43718 0.00000 0.00000 -0.00000 -0.00000 2.43717 D28 2.23331 0.00000 0.00000 -0.00000 -0.00000 2.23331 D29 -1.94624 -0.00000 0.00000 -0.00000 -0.00000 -1.94624 D30 0.18897 -0.00000 0.00000 -0.00000 -0.00000 0.18896 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.243615D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000102 0.000051 2 6 0 0.000099 -0.000032 1.535073 3 6 0 1.533845 -0.000102 1.597641 4 6 0 1.525519 -0.253798 0.070486 5 35 0 2.661512 0.930063 -1.020204 6 1 0 1.819287 -1.258994 -0.211567 7 1 0 1.926308 0.979547 1.877632 8 1 0 1.995324 -0.762251 2.226778 9 8 0 -0.861685 -0.041867 2.362489 10 1 0 -0.609880 -0.762251 -0.486635 11 1 0 -0.263830 0.979547 -0.403475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129863 1.548106 0.000000 5 Br 2.998325 3.804949 2.998325 1.970181 0.000000 6 H 2.222503 2.818720 2.222503 1.084561 2.480969 7 H 2.862833 2.187968 1.091849 2.224309 2.990055 8 H 3.085553 2.245074 1.090709 2.264693 3.721643 9 O 2.515016 1.195424 2.515016 3.316163 4.979978 10 H 1.090709 2.245074 3.085553 2.264693 3.721643 11 H 1.091849 2.187968 2.862833 2.224309 2.990055 6 7 8 9 10 6 H 0.000000 7 H 3.063865 0.000000 8 H 2.494648 1.777786 0.000000 9 O 3.910854 3.008534 2.949554 0.000000 10 H 2.494648 3.880189 3.761608 2.949554 0.000000 11 H 3.063865 3.162302 3.880189 3.008534 1.777786 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042339 1.123429 1.107371 2 6 0 -0.312598 2.125449 -0.000000 3 6 0 0.042339 1.123429 -1.107371 4 6 0 0.632559 0.216786 -0.000000 5 35 0 0.042339 -1.662909 0.000000 6 1 0 1.716043 0.168462 0.000000 7 1 0 -0.851338 0.712323 -1.581151 8 1 0 0.726433 1.474799 -1.880804 9 8 0 -0.671989 3.265571 -0.000000 10 1 0 0.726433 1.474799 1.880804 11 1 0 -0.851338 0.712323 1.581151 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0032597 1.0196624 0.9668615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098456925 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000001 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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0013 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 0.000000048 0.000000069 -0.000000072 2 6 0.000000070 0.000000198 -0.000000067 3 6 0.000000074 0.000000069 -0.000000045 4 6 -0.000000185 -0.000000328 0.000000177 5 35 0.000000173 -0.000000298 -0.000000167 6 1 -0.000000142 -0.000000139 0.000000136 7 1 0.000000073 -0.000000005 -0.000000103 8 1 -0.000000091 0.000000025 0.000000057 9 8 -0.000000066 0.000000390 0.000000064 10 1 -0.000000061 0.000000025 0.000000089 11 1 0.000000106 -0.000000005 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000390 RMS 0.000000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00124 0.00917 0.02747 0.04336 0.04800 Eigenvalues --- 0.04808 0.05167 0.06061 0.06147 0.06184 Eigenvalues --- 0.07452 0.07595 0.08557 0.10944 0.18186 Eigenvalues --- 0.21602 0.24883 0.26310 0.27345 0.28295 Eigenvalues --- 0.28765 0.34380 0.34600 0.34729 0.35435 Eigenvalues --- 0.35769 0.99911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.60270551D-13. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24183949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.87D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 -0.00000 0.00000 -0.00000 -0.00000 2.90077 R2 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R3 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R4 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 -0.00000 0.00000 -0.00000 -0.00000 2.90077 R6 2.25902 0.00000 0.00000 0.00000 0.00000 2.25902 R7 2.92550 -0.00000 0.00000 -0.00000 -0.00000 2.92550 R8 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R10 3.72310 0.00000 0.00000 0.00000 0.00000 3.72310 R11 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 A1 1.52521 -0.00000 0.00000 0.00000 0.00000 1.52521 A2 2.03341 0.00000 0.00000 -0.00000 -0.00000 2.03341 A3 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A4 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A5 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A6 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A7 1.61165 -0.00000 0.00000 0.00000 0.00000 1.61165 A8 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A9 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A10 1.52521 -0.00000 0.00000 0.00000 0.00000 1.52521 A11 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A12 2.03341 0.00000 0.00000 -0.00000 -0.00000 2.03341 A13 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A14 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A15 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A16 1.59413 0.00000 0.00000 0.00000 0.00000 1.59413 A17 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A18 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A19 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A20 1.98993 0.00000 0.00000 0.00000 0.00000 1.98993 A21 1.83047 0.00000 0.00000 -0.00000 -0.00000 1.83047 D1 0.16474 0.00000 0.00000 -0.00000 -0.00000 0.16474 D2 -2.92825 0.00000 0.00000 -0.00000 -0.00000 -2.92826 D3 2.24557 -0.00000 0.00000 -0.00000 -0.00000 2.24557 D4 -0.84743 -0.00000 0.00000 -0.00000 -0.00000 -0.84743 D5 -1.83384 -0.00000 0.00000 -0.00000 -0.00000 -1.83384 D6 1.35634 -0.00000 0.00000 -0.00000 -0.00000 1.35634 D7 -0.16325 -0.00000 0.00000 0.00000 0.00000 -0.16325 D8 -2.26688 0.00000 0.00000 0.00000 0.00000 -2.26688 D9 1.88110 0.00000 0.00000 0.00000 0.00000 1.88110 D10 -2.23331 -0.00000 0.00000 0.00000 0.00000 -2.23331 D11 1.94624 0.00000 0.00000 0.00000 0.00000 1.94624 D12 -0.18896 0.00000 0.00000 0.00000 0.00000 -0.18896 D13 1.80166 -0.00000 0.00000 0.00000 0.00000 1.80166 D14 -0.30197 -0.00000 0.00000 0.00000 0.00000 -0.30197 D15 -2.43717 -0.00000 0.00000 0.00000 0.00000 -2.43717 D16 -0.16474 -0.00000 0.00000 0.00000 0.00000 -0.16474 D17 1.83384 0.00000 0.00000 0.00000 0.00000 1.83384 D18 -2.24557 0.00000 0.00000 0.00000 0.00000 -2.24557 D19 2.92825 -0.00000 0.00000 0.00000 0.00000 2.92826 D20 -1.35634 0.00000 0.00000 0.00000 0.00000 -1.35634 D21 0.84743 0.00000 0.00000 0.00000 0.00000 0.84743 D22 0.16325 0.00000 0.00000 -0.00000 -0.00000 0.16325 D23 2.26688 -0.00000 0.00000 -0.00000 -0.00000 2.26688 D24 -1.88110 -0.00000 0.00000 -0.00000 -0.00000 -1.88110 D25 -1.80166 0.00000 0.00000 -0.00000 -0.00000 -1.80166 D26 0.30197 0.00000 0.00000 -0.00000 -0.00000 0.30197 D27 2.43717 0.00000 0.00000 -0.00000 -0.00000 2.43717 D28 2.23331 0.00000 0.00000 -0.00000 -0.00000 2.23331 D29 -1.94624 -0.00000 0.00000 -0.00000 -0.00000 -1.94624 D30 0.18896 -0.00000 0.00000 -0.00000 -0.00000 0.18896 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.421805D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.535 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1954 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(4,5) 1.9702 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.3878 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.506 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.6885 -DE/DX = 0.0 ! ! A4 A(4,1,10) 117.1792 -DE/DX = 0.0 ! ! A5 A(4,1,11) 113.6992 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.0843 -DE/DX = 0.0 ! ! A7 A(1,2,3) 92.341 -DE/DX = 0.0 ! ! A8 A(1,2,9) 133.7957 -DE/DX = 0.0 ! ! A9 A(3,2,9) 133.7957 -DE/DX = 0.0 ! ! A10 A(2,3,4) 87.3878 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.6885 -DE/DX = 0.0 ! ! A12 A(2,3,8) 116.506 -DE/DX = 0.0 ! ! A13 A(4,3,7) 113.6992 -DE/DX = 0.0 ! ! A14 A(4,3,8) 117.1792 -DE/DX = 0.0 ! ! A15 A(7,3,8) 109.0843 -DE/DX = 0.0 ! ! A16 A(1,4,3) 91.3367 -DE/DX = 0.0 ! ! A17 A(1,4,5) 116.3936 -DE/DX = 0.0 ! ! A18 A(1,4,6) 114.0146 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.3936 -DE/DX = 0.0 ! ! A20 A(3,4,6) 114.0146 -DE/DX = 0.0 ! ! A21 A(5,4,6) 104.8785 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 9.4392 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -167.7766 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 128.6618 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -48.5539 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -105.0715 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 77.7127 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -9.3534 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) -129.8827 -DE/DX = 0.0 ! ! D9 D(2,1,4,6) 107.7792 -DE/DX = 0.0 ! ! D10 D(10,1,4,3) -127.9592 -DE/DX = 0.0 ! ! D11 D(10,1,4,5) 111.5114 -DE/DX = 0.0 ! ! D12 D(10,1,4,6) -10.8267 -DE/DX = 0.0 ! ! D13 D(11,1,4,3) 103.2277 -DE/DX = 0.0 ! ! D14 D(11,1,4,5) -17.3016 -DE/DX = 0.0 ! ! D15 D(11,1,4,6) -139.6398 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -9.4392 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 105.0715 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -128.6618 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 167.7766 -DE/DX = 0.0 ! ! D20 D(9,2,3,7) -77.7127 -DE/DX = 0.0 ! ! D21 D(9,2,3,8) 48.5539 -DE/DX = 0.0 ! ! D22 D(2,3,4,1) 9.3534 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 129.8827 -DE/DX = 0.0 ! ! D24 D(2,3,4,6) -107.7792 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -103.2277 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 17.3016 -DE/DX = 0.0 ! ! D27 D(7,3,4,6) 139.6398 -DE/DX = 0.0 ! ! D28 D(8,3,4,1) 127.9592 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) -111.5114 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) 10.8267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000102 0.000051 2 6 0 0.000099 -0.000032 1.535073 3 6 0 1.533845 -0.000102 1.597641 4 6 0 1.525519 -0.253798 0.070486 5 35 0 2.661512 0.930063 -1.020204 6 1 0 1.819287 -1.258994 -0.211567 7 1 0 1.926308 0.979547 1.877632 8 1 0 1.995324 -0.762251 2.226778 9 8 0 -0.861685 -0.041867 2.362489 10 1 0 -0.609880 -0.762251 -0.486635 11 1 0 -0.263830 0.979547 -0.403475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129863 1.548106 0.000000 5 Br 2.998325 3.804949 2.998325 1.970181 0.000000 6 H 2.222503 2.818720 2.222503 1.084561 2.480969 7 H 2.862833 2.187968 1.091849 2.224309 2.990055 8 H 3.085553 2.245074 1.090709 2.264693 3.721643 9 O 2.515016 1.195424 2.515016 3.316163 4.979978 10 H 1.090709 2.245074 3.085553 2.264693 3.721643 11 H 1.091849 2.187968 2.862833 2.224309 2.990055 6 7 8 9 10 6 H 0.000000 7 H 3.063865 0.000000 8 H 2.494648 1.777786 0.000000 9 O 3.910854 3.008534 2.949554 0.000000 10 H 2.494648 3.880189 3.761608 2.949554 0.000000 11 H 3.063865 3.162302 3.880189 3.008534 1.777786 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042339 1.123429 1.107371 2 6 0 -0.312598 2.125449 -0.000000 3 6 0 0.042339 1.123429 -1.107371 4 6 0 0.632559 0.216786 -0.000000 5 35 0 0.042339 -1.662909 0.000000 6 1 0 1.716043 0.168462 0.000000 7 1 0 -0.851338 0.712323 -1.581151 8 1 0 0.726433 1.474799 -1.880804 9 8 0 -0.671989 3.265571 -0.000000 10 1 0 0.726433 1.474799 1.880804 11 1 0 -0.851338 0.712323 1.581151 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0032597 1.0196624 0.9668615 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17172 0.17409 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25007 0.25103 0.25918 0.27073 Alpha virt. eigenvalues -- 0.27181 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97812 0.97852 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21244 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24682 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69666 1.73761 1.75601 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82371 1.84429 1.84686 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09537 2.11666 2.21570 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29905 2.31685 2.41123 2.43410 Alpha virt. eigenvalues -- 2.52886 2.55877 2.59607 2.66624 2.71026 Alpha virt. eigenvalues -- 2.72865 2.79223 2.79752 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96579 3.05297 3.08366 3.15275 3.16422 Alpha virt. eigenvalues -- 3.21749 3.22667 3.29579 3.33719 3.40765 Alpha virt. eigenvalues -- 3.41675 3.48846 3.50888 3.50997 3.52165 Alpha virt. eigenvalues -- 3.52486 3.58641 3.59052 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75253 3.85239 4.02268 4.16183 Alpha virt. eigenvalues -- 4.21077 4.21095 4.28986 4.41607 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579423 -0.014255 0.306402 -0.174722 -0.085293 -0.079624 2 C -0.014255 5.240188 -0.014255 0.146477 0.030139 0.027874 3 C 0.306402 -0.014255 5.579423 -0.174722 -0.085293 -0.079624 4 C -0.174722 0.146477 -0.174722 5.460206 0.308460 0.485093 5 Br -0.085293 0.030139 -0.085293 0.308460 34.919769 -0.037094 6 H -0.079624 0.027874 -0.079624 0.485093 -0.037094 0.567717 7 H 0.008645 -0.026083 0.402765 -0.028321 -0.003017 0.004584 8 H 0.014253 -0.044771 0.425525 -0.043027 0.005150 -0.006643 9 O -0.029783 0.345735 -0.029783 -0.023515 -0.000078 0.000782 10 H 0.425525 -0.044771 0.014253 -0.043027 0.005150 -0.006643 11 H 0.402765 -0.026083 0.008645 -0.028321 -0.003017 0.004584 7 8 9 10 11 1 C 0.008645 0.014253 -0.029783 0.425525 0.402765 2 C -0.026083 -0.044771 0.345735 -0.044771 -0.026083 3 C 0.402765 0.425525 -0.029783 0.014253 0.008645 4 C -0.028321 -0.043027 -0.023515 -0.043027 -0.028321 5 Br -0.003017 0.005150 -0.000078 0.005150 -0.003017 6 H 0.004584 -0.006643 0.000782 -0.006643 0.004584 7 H 0.526785 -0.027727 0.001994 -0.000464 -0.000924 8 H -0.027727 0.545690 0.001853 -0.000582 -0.000464 9 O 0.001994 0.001853 8.126629 0.001853 0.001994 10 H -0.000464 -0.000582 0.001853 0.545690 -0.027727 11 H -0.000924 -0.000464 0.001994 -0.027727 0.526785 Mulliken charges: 1 1 C -0.353336 2 C 0.379805 3 C -0.353336 4 C 0.115419 5 Br -0.054876 6 H 0.118994 7 H 0.141763 8 H 0.130743 9 O -0.397682 10 H 0.130743 11 H 0.141763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080830 2 C 0.379805 3 C -0.080830 4 C 0.234413 5 Br -0.054876 9 O -0.397682 Electronic spatial extent (au): = 1076.1928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0000 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7031 ZZZ= 0.0000 XYY= 11.7019 XXY= -13.4460 XXZ= -0.0000 XZZ= 0.1770 YZZ= -9.3464 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8765 YYYY= -1141.5247 ZZZZ= -176.9715 XXXY= 46.5556 XXXZ= -0.0000 YYYX= 99.5892 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.1051 XXZZ= -44.9786 YYZZ= -192.2489 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0420 N-N= 3.783098456925D+02 E-N=-7.447942909870D+03 KE= 2.801101385291D+03 Symmetry A' KE= 2.377822950402D+03 Symmetry A" KE= 4.232784348889D+02 B after Tr= 0.000127 -0.000146 -0.000122 Rot= 1.000000 0.000015 0.000000 0.000015 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 Br,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 O,2,B8,1,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.53502213 B2=1.53502213 B3=1.54810603 B4=1.97018102 B5=1.08456081 B6=1.09184915 B7=1.09070899 B8=1.19542438 B9=1.09070899 B10=1.09184915 A1=92.34097473 A2=87.38783062 A3=116.39357861 A4=114.01456659 A5=111.68849605 A6=116.50596035 A7=133.79570414 A8=116.50596035 A9=111.68849605 D1=-9.43917388 D2=129.88269097 D3=-107.77917875 D4=105.07149963 D5=-128.6618316 D6=-167.77659487 D7=128.6618316 D8=-105.07149963 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-25\FOpt\RB3LYP\6-311+G(2d,p)\C4H5Br1O1\ESSELMAN\27- Jun-2025\0\\#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTig ht) FREQ(Anharmonic,vibrot) int=ultrafine\\C4H5OBr 4-bromocyclobutanon e\\0,1\C,-0.000033531,-0.0001024204,0.0000508855\C,0.0000989496,-0.000 0321829,1.5350730128\C,1.5338454195,-0.0001024207,1.5976406971\C,1.525 5187106,-0.2537981905,0.0704860175\Br,2.6615116178,0.9300633612,-1.020 2042181\H,1.8192874416,-1.2589936684,-0.2115674044\H,1.9263079051,0.97 95468143,1.8776320293\H,1.9953238504,-0.7622507199,2.2267779936\O,-0.8 616848618,-0.0418671399,2.3624894363\H,-0.6098800803,-0.7622507195,-0. 4866351186\H,-0.2638301892,0.9795468146,-0.4034751628\\Version=ES64L-G 16RevC.01\State=1-A'\HF=-2804.8421508\RMSD=9.469e-09\RMSF=1.423e-07\Di pole=0.3526621,-0.3764368,-0.3385981\Quadrupole=-2.6207416,4.7022787,- 2.0815372,-0.784299,6.6229005,0.7530216\PG=CS [SG(C2H1Br1O1),X(C2H4)]\ \@ The archive entry for this job was punched. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 18 minutes 21.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 27 19:29:45 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=4,6=6,7=112,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" ---------------------------- C4H5OBr 4-bromocyclobutanone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.000033531,-0.0001024204,0.0000508855 C,0,0.0000989496,-0.0000321829,1.5350730128 C,0,1.5338454195,-0.0001024207,1.5976406971 C,0,1.5255187106,-0.2537981905,0.0704860175 Br,0,2.6615116178,0.9300633612,-1.0202042181 H,0,1.8192874416,-1.2589936684,-0.2115674044 H,0,1.9263079051,0.9795468143,1.8776320293 H,0,1.9953238504,-0.7622507199,2.2267779936 O,0,-0.8616848618,-0.0418671399,2.3624894363 H,0,-0.6098800803,-0.7622507195,-0.4866351186 H,0,-0.2638301892,0.9795468146,-0.4034751628 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5481 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.535 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1954 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5481 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.9702 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 87.3878 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.506 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.6885 calculate D2E/DX2 analytically ! ! A4 A(4,1,10) 117.1792 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 113.6992 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 109.0843 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 92.341 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 133.7957 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 133.7957 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 87.3878 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 111.6885 calculate D2E/DX2 analytically ! ! A12 A(2,3,8) 116.506 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 113.6992 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 117.1792 calculate D2E/DX2 analytically ! ! A15 A(7,3,8) 109.0843 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 91.3367 calculate D2E/DX2 analytically ! ! A17 A(1,4,5) 116.3936 calculate D2E/DX2 analytically ! ! A18 A(1,4,6) 114.0146 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.3936 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 114.0146 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 104.8785 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 9.4392 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -167.7766 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 128.6618 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) -48.5539 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -105.0715 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 77.7127 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -9.3534 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) -129.8827 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,6) 107.7792 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,3) -127.9592 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,5) 111.5114 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,6) -10.8267 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,3) 103.2277 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,5) -17.3016 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,6) -139.6398 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -9.4392 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 105.0715 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,8) -128.6618 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 167.7766 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,7) -77.7127 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,8) 48.5539 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,1) 9.3534 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 129.8827 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,6) -107.7792 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) -103.2277 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) 17.3016 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,6) 139.6398 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,1) 127.9592 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,5) -111.5114 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) 10.8267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.000102 0.000051 2 6 0 0.000099 -0.000032 1.535073 3 6 0 1.533845 -0.000102 1.597641 4 6 0 1.525519 -0.253798 0.070486 5 35 0 2.661512 0.930063 -1.020204 6 1 0 1.819287 -1.258994 -0.211567 7 1 0 1.926308 0.979547 1.877632 8 1 0 1.995324 -0.762251 2.226778 9 8 0 -0.861685 -0.041867 2.362489 10 1 0 -0.609880 -0.762251 -0.486635 11 1 0 -0.263830 0.979547 -0.403475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129863 1.548106 0.000000 5 Br 2.998325 3.804949 2.998325 1.970181 0.000000 6 H 2.222503 2.818720 2.222503 1.084561 2.480969 7 H 2.862833 2.187968 1.091849 2.224309 2.990055 8 H 3.085553 2.245074 1.090709 2.264693 3.721643 9 O 2.515016 1.195424 2.515016 3.316163 4.979978 10 H 1.090709 2.245074 3.085553 2.264693 3.721643 11 H 1.091849 2.187968 2.862833 2.224309 2.990055 6 7 8 9 10 6 H 0.000000 7 H 3.063865 0.000000 8 H 2.494648 1.777786 0.000000 9 O 3.910854 3.008534 2.949554 0.000000 10 H 2.494648 3.880189 3.761608 2.949554 0.000000 11 H 3.063865 3.162302 3.880189 3.008534 1.777786 11 11 H 0.000000 Stoichiometry C4H5BrO Framework group CS[SG(C2HBrO),X(C2H4)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042339 1.123429 1.107371 2 6 0 -0.312598 2.125449 -0.000000 3 6 0 0.042339 1.123429 -1.107371 4 6 0 0.632559 0.216786 -0.000000 5 35 0 0.042339 -1.662909 0.000000 6 1 0 1.716043 0.168462 -0.000000 7 1 0 -0.851338 0.712323 -1.581151 8 1 0 0.726433 1.474799 -1.880804 9 8 0 -0.671989 3.265571 -0.000000 10 1 0 0.726433 1.474799 1.880804 11 1 0 -0.851338 0.712323 1.581151 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0032597 1.0196624 0.9668615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 150 symmetry adapted cartesian basis functions of A' symmetry. There are 82 symmetry adapted cartesian basis functions of A" symmetry. There are 138 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098456925 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 218 RedAO= T EigKep= 1.09D-05 NBF= 138 80 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 138 80 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.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') Keep R1 ints in memory in symmetry-blocked form, NReq=428246551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215081 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76986935D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=428253352. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.43D-14 3.70D-09 XBig12= 7.49D+01 3.82D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.43D-14 3.70D-09 XBig12= 1.79D+01 9.64D-01. 27 vectors produced by pass 2 Test12= 2.43D-14 3.70D-09 XBig12= 5.08D-01 1.05D-01. 27 vectors produced by pass 3 Test12= 2.43D-14 3.70D-09 XBig12= 1.70D-02 1.64D-02. 27 vectors produced by pass 4 Test12= 2.43D-14 3.70D-09 XBig12= 7.42D-05 1.37D-03. 25 vectors produced by pass 5 Test12= 2.43D-14 3.70D-09 XBig12= 1.29D-07 4.42D-05. 13 vectors produced by pass 6 Test12= 2.43D-14 3.70D-09 XBig12= 2.10D-10 2.42D-06. 3 vectors produced by pass 7 Test12= 2.43D-14 3.70D-09 XBig12= 5.33D-13 1.13D-07. 1 vectors produced by pass 8 Test12= 2.43D-14 3.70D-09 XBig12= 1.05D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 177 with 27 vectors. Isotropic polarizability for W= 0.000000 69.47 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17172 0.17409 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25007 0.25103 0.25918 0.27073 Alpha virt. eigenvalues -- 0.27181 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97812 0.97852 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21244 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24682 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69666 1.73761 1.75601 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82371 1.84429 1.84686 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09537 2.11666 2.21570 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29905 2.31685 2.41123 2.43410 Alpha virt. eigenvalues -- 2.52886 2.55877 2.59607 2.66624 2.71026 Alpha virt. eigenvalues -- 2.72865 2.79222 2.79752 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96579 3.05297 3.08366 3.15274 3.16422 Alpha virt. eigenvalues -- 3.21749 3.22667 3.29579 3.33719 3.40765 Alpha virt. eigenvalues -- 3.41675 3.48846 3.50888 3.50997 3.52165 Alpha virt. eigenvalues -- 3.52486 3.58641 3.59052 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75253 3.85239 4.02268 4.16183 Alpha virt. eigenvalues -- 4.21077 4.21095 4.28986 4.41607 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579424 -0.014256 0.306403 -0.174723 -0.085293 -0.079624 2 C -0.014256 5.240190 -0.014256 0.146477 0.030138 0.027874 3 C 0.306403 -0.014256 5.579424 -0.174723 -0.085293 -0.079624 4 C -0.174723 0.146477 -0.174723 5.460207 0.308460 0.485093 5 Br -0.085293 0.030138 -0.085293 0.308460 34.919768 -0.037094 6 H -0.079624 0.027874 -0.079624 0.485093 -0.037094 0.567717 7 H 0.008645 -0.026083 0.402765 -0.028321 -0.003017 0.004584 8 H 0.014253 -0.044771 0.425525 -0.043027 0.005150 -0.006643 9 O -0.029783 0.345735 -0.029783 -0.023515 -0.000078 0.000782 10 H 0.425525 -0.044771 0.014253 -0.043027 0.005150 -0.006643 11 H 0.402765 -0.026083 0.008645 -0.028321 -0.003017 0.004584 7 8 9 10 11 1 C 0.008645 0.014253 -0.029783 0.425525 0.402765 2 C -0.026083 -0.044771 0.345735 -0.044771 -0.026083 3 C 0.402765 0.425525 -0.029783 0.014253 0.008645 4 C -0.028321 -0.043027 -0.023515 -0.043027 -0.028321 5 Br -0.003017 0.005150 -0.000078 0.005150 -0.003017 6 H 0.004584 -0.006643 0.000782 -0.006643 0.004584 7 H 0.526785 -0.027727 0.001994 -0.000464 -0.000924 8 H -0.027727 0.545690 0.001853 -0.000582 -0.000464 9 O 0.001994 0.001853 8.126629 0.001853 0.001994 10 H -0.000464 -0.000582 0.001853 0.545690 -0.027727 11 H -0.000924 -0.000464 0.001994 -0.027727 0.526785 Mulliken charges: 1 1 C -0.353336 2 C 0.379804 3 C -0.353336 4 C 0.115418 5 Br -0.054876 6 H 0.118994 7 H 0.141764 8 H 0.130743 9 O -0.397681 10 H 0.130743 11 H 0.141764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080830 2 C 0.379804 3 C -0.080830 4 C 0.234412 5 Br -0.054876 9 O -0.397681 APT charges: 1 1 C -0.125179 2 C 0.855665 3 C -0.125179 4 C 0.344141 5 Br -0.281870 6 H -0.038937 7 H 0.049695 8 H 0.006672 9 O -0.741375 10 H 0.006672 11 H 0.049695 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068812 2 C 0.855665 3 C -0.068812 4 C 0.305204 5 Br -0.281870 9 O -0.741375 Electronic spatial extent (au): = 1076.1928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0000 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= 0.0000 XYY= 11.7018 XXY= -13.4460 XXZ= 0.0000 XZZ= 0.1770 YZZ= -9.3464 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8765 YYYY= -1141.5242 ZZZZ= -176.9714 XXXY= 46.5556 XXXZ= -0.0000 YYYX= 99.5891 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.1050 XXZZ= -44.9786 YYZZ= -192.2489 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0420 N-N= 3.783098456925D+02 E-N=-7.447942906395D+03 KE= 2.801101381741D+03 Symmetry A' KE= 2.377822947573D+03 Symmetry A" KE= 4.232784341679D+02 Exact polarizability: 54.538 -2.977 89.968 -0.000 -0.000 63.914 Approx polarizability: 85.528 -1.167 127.220 -0.000 -0.000 92.712 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 --- -5.3831 -2.7788 -2.0339 -0.0086 0.0013 0.0124 Low frequencies --- 51.7558 228.2559 264.3150 Diagonal vibrational polarizability: 88.3738900 12.2972961 4.3159792 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 -- 51.7553 228.2559 264.3150 Red. masses -- 4.9371 4.1619 6.4554 Frc consts -- 0.0078 0.1278 0.2657 IR Inten -- 9.2043 3.7332 4.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.01 -0.01 0.09 0.16 0.19 -0.08 -0.23 -0.00 2 6 -0.02 0.07 0.00 0.00 0.00 0.03 -0.08 -0.26 0.00 3 6 -0.24 -0.01 0.01 -0.09 -0.16 0.19 -0.08 -0.23 0.00 4 6 -0.18 0.03 -0.00 -0.00 0.00 0.24 0.12 -0.06 0.00 5 35 0.06 -0.05 0.00 0.00 -0.00 -0.07 -0.00 0.17 -0.00 6 1 -0.17 0.16 -0.00 -0.00 0.00 0.20 0.13 0.06 0.00 7 1 -0.36 0.01 0.21 -0.15 -0.26 0.39 -0.08 -0.44 0.18 8 1 -0.35 -0.13 -0.14 -0.21 -0.28 0.03 -0.26 -0.16 -0.12 9 8 0.30 0.17 -0.00 -0.00 0.00 -0.20 0.15 -0.19 -0.00 10 1 -0.35 -0.13 0.14 0.21 0.28 0.03 -0.26 -0.16 0.12 11 1 -0.36 0.01 -0.21 0.15 0.26 0.39 -0.08 -0.44 -0.18 4 5 6 A' A" A' Frequencies -- 405.9480 476.9244 495.2508 Red. masses -- 1.8796 3.5616 2.9582 Frc consts -- 0.1825 0.4773 0.4275 IR Inten -- 0.3600 2.9509 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.06 0.20 -0.11 0.00 0.02 -0.03 2 6 0.22 0.09 -0.00 -0.00 0.00 -0.14 -0.12 0.03 0.00 3 6 0.00 -0.03 0.02 0.06 -0.20 -0.11 0.00 0.02 0.03 4 6 0.02 -0.02 -0.00 0.00 0.00 0.09 0.32 0.15 -0.00 5 35 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.05 0.00 6 1 0.02 0.01 -0.00 0.00 0.00 0.21 0.32 0.08 -0.00 7 1 -0.26 0.08 0.41 0.04 -0.34 0.04 0.01 -0.33 0.32 8 1 -0.19 -0.33 -0.28 0.03 -0.44 -0.24 -0.32 0.14 -0.19 9 8 -0.11 -0.02 0.00 0.00 0.00 0.26 0.01 0.08 -0.00 10 1 -0.19 -0.33 0.28 -0.03 0.44 -0.24 -0.32 0.14 0.19 11 1 -0.26 0.08 -0.41 -0.04 0.34 0.04 0.01 -0.33 -0.32 7 8 9 A" A' A' Frequencies -- 649.3252 698.5339 839.3354 Red. masses -- 1.3442 4.3431 3.5430 Frc consts -- 0.3339 1.2486 1.4706 IR Inten -- 0.1771 5.0910 48.3965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.00 0.06 -0.20 -0.05 0.03 -0.10 0.23 2 6 0.00 -0.00 -0.00 -0.14 0.20 -0.00 0.03 0.04 -0.00 3 6 0.10 0.08 -0.00 0.06 -0.20 0.05 0.03 -0.10 -0.23 4 6 -0.00 0.00 -0.02 -0.01 -0.17 -0.00 -0.06 0.31 0.00 5 35 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 6 1 -0.00 0.00 0.15 -0.01 -0.23 0.00 -0.06 0.41 0.00 7 1 -0.18 0.10 0.47 0.18 -0.31 -0.07 0.08 -0.20 -0.23 8 1 -0.22 -0.15 -0.37 0.21 -0.39 0.09 0.18 -0.35 -0.21 9 8 0.00 -0.00 -0.01 -0.07 0.29 -0.00 -0.01 -0.00 -0.00 10 1 0.22 0.15 -0.37 0.21 -0.39 -0.09 0.18 -0.35 0.21 11 1 0.18 -0.10 0.47 0.18 -0.31 0.07 0.08 -0.20 0.23 10 11 12 A" A' A" Frequencies -- 911.1695 978.5197 997.4111 Red. masses -- 2.1918 3.4213 1.5417 Frc consts -- 1.0721 1.9301 0.9037 IR Inten -- 1.5159 4.4727 19.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.08 0.02 -0.04 -0.26 -0.04 0.05 -0.01 2 6 -0.00 -0.00 -0.11 0.01 -0.03 0.00 -0.00 0.00 0.15 3 6 -0.08 0.11 -0.08 0.02 -0.04 0.26 0.04 -0.05 -0.01 4 6 -0.00 -0.00 0.22 -0.10 0.26 0.00 -0.00 0.00 -0.13 5 35 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 0.57 -0.10 0.43 -0.00 -0.00 -0.00 0.27 7 1 0.05 -0.21 -0.04 0.09 -0.04 0.15 0.22 -0.50 0.06 8 1 -0.24 0.41 -0.09 0.24 -0.25 0.37 -0.20 0.31 -0.05 9 8 0.00 0.00 0.01 0.02 -0.05 0.00 0.00 -0.00 -0.02 10 1 0.24 -0.41 -0.09 0.24 -0.25 -0.37 0.20 -0.31 -0.05 11 1 -0.05 0.21 -0.04 0.09 -0.04 -0.15 -0.22 0.50 0.06 13 14 15 A' A" A' Frequencies -- 1033.8177 1096.8241 1164.9818 Red. masses -- 2.2275 3.5030 1.3145 Frc consts -- 1.4027 2.4829 1.0511 IR Inten -- 0.3763 43.3113 4.1689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 -0.01 0.04 0.01 -0.18 0.04 0.00 0.01 2 6 0.15 0.06 0.00 -0.00 -0.00 0.37 -0.13 -0.04 0.00 3 6 -0.14 -0.07 0.01 -0.04 -0.01 -0.18 0.04 0.00 -0.01 4 6 0.18 -0.02 -0.00 -0.00 -0.00 0.12 0.06 -0.05 0.00 5 35 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.21 0.43 0.00 -0.00 -0.00 0.45 0.10 0.52 -0.00 7 1 -0.03 0.16 -0.39 -0.16 0.24 -0.18 -0.21 0.48 0.04 8 1 0.14 0.13 0.34 0.17 -0.34 -0.14 0.09 -0.25 -0.08 9 8 -0.03 0.02 -0.00 0.00 0.00 -0.07 0.02 0.01 -0.00 10 1 0.14 0.13 -0.34 -0.17 0.34 -0.14 0.09 -0.25 0.08 11 1 -0.03 0.16 0.39 0.16 -0.24 -0.18 -0.21 0.48 -0.04 16 17 18 A" A' A" Frequencies -- 1192.1101 1238.7034 1262.5871 Red. masses -- 1.3380 1.5353 1.3648 Frc consts -- 1.1203 1.3880 1.2819 IR Inten -- 0.3108 1.5278 2.8584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.01 0.07 -0.12 0.00 0.05 -0.02 0.05 2 6 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.06 3 6 0.04 -0.12 -0.01 0.07 -0.12 -0.00 -0.05 0.02 0.05 4 6 0.00 -0.00 -0.01 -0.07 0.04 -0.00 0.00 0.00 -0.14 5 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 -0.00 0.24 -0.07 0.21 0.00 0.00 -0.00 0.90 7 1 -0.23 0.45 -0.00 -0.12 0.20 0.09 -0.01 0.07 -0.07 8 1 -0.17 0.41 0.04 -0.25 0.57 0.02 0.11 -0.22 0.08 9 8 0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 10 1 0.17 -0.41 0.04 -0.25 0.57 -0.02 -0.11 0.22 0.08 11 1 0.23 -0.45 -0.00 -0.12 0.20 -0.09 0.01 -0.07 -0.07 19 20 21 A' A" A' Frequencies -- 1263.7852 1422.7676 1440.7680 Red. masses -- 1.2332 1.0851 1.1072 Frc consts -- 1.1605 1.2942 1.3542 IR Inten -- 64.7954 29.8714 2.5520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 0.01 -0.00 -0.06 -0.01 0.01 0.06 2 6 0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 3 6 0.02 0.05 0.00 -0.01 0.00 -0.06 -0.01 0.01 -0.06 4 6 -0.05 -0.11 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 5 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.82 0.00 0.00 0.00 0.02 0.01 0.02 0.00 7 1 0.17 -0.33 0.04 -0.20 -0.12 0.44 -0.20 -0.13 0.44 8 1 -0.07 0.06 -0.07 0.35 0.12 0.34 0.35 0.11 0.32 9 8 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 10 1 -0.07 0.06 0.07 -0.35 -0.12 0.34 0.35 0.11 -0.32 11 1 0.17 -0.33 -0.04 0.20 0.12 0.44 -0.20 -0.13 -0.44 22 23 24 A' A" A' Frequencies -- 1859.0316 3058.5369 3062.8465 Red. masses -- 12.6440 1.0578 1.0600 Frc consts -- 25.7458 5.8302 5.8587 IR Inten -- 331.8486 1.6629 5.0358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.01 -0.05 -0.01 -0.01 0.05 2 6 -0.25 0.78 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 -0.04 -0.00 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 4 6 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.02 0.01 0.02 0.46 0.21 0.23 0.45 0.21 0.23 8 1 -0.02 0.13 0.03 -0.28 -0.14 0.30 -0.29 -0.14 0.30 9 8 0.16 -0.50 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.02 0.13 -0.03 0.28 0.14 0.30 -0.29 -0.14 -0.30 11 1 -0.02 0.01 -0.02 -0.46 -0.21 0.23 0.45 0.21 -0.23 25 26 27 A' A" A' Frequencies -- 3109.7653 3114.2320 3144.2206 Red. masses -- 1.1058 1.1051 1.0900 Frc consts -- 6.3007 6.3146 6.3490 IR Inten -- 0.5961 4.5618 4.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.02 -0.06 -0.03 -0.02 -0.02 -0.01 -0.01 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.06 0.03 -0.02 0.06 0.03 -0.02 -0.02 -0.01 0.01 4 6 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.08 0.01 0.00 5 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.29 -0.01 0.00 -0.00 0.00 -0.00 0.95 -0.06 -0.00 7 1 -0.34 -0.16 -0.19 -0.35 -0.17 -0.20 0.10 0.04 0.06 8 1 -0.33 -0.17 0.38 -0.35 -0.17 0.39 0.10 0.05 -0.11 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.33 -0.17 -0.38 0.35 0.17 0.39 0.10 0.05 0.11 11 1 -0.34 -0.16 0.19 0.35 0.17 -0.20 0.10 0.04 -0.06 ------------------- - 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 35 and mass 78.91834 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 Molecular mass: 147.95238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.454197 1769.939886 1866.597428 X -0.096370 -0.000000 0.995346 Y 0.995346 0.000000 0.096370 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43209 0.04894 0.04640 Rotational constants (GHZ): 9.00326 1.01966 0.96686 Zero-point vibrational energy 212108.2 (Joules/Mol) 50.69508 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.46 328.41 380.29 584.07 686.19 (Kelvin) 712.56 934.23 1005.03 1207.62 1310.97 1407.87 1435.05 1487.43 1578.09 1676.15 1715.18 1782.22 1816.58 1818.31 2047.05 2072.94 2674.73 4400.55 4406.75 4474.26 4480.69 4523.83 Zero-point correction= 0.080788 (Hartree/Particle) Thermal correction to Energy= 0.086802 Thermal correction to Enthalpy= 0.087747 Thermal correction to Gibbs Free Energy= 0.049247 Sum of electronic and zero-point Energies= -2804.761363 Sum of electronic and thermal Energies= -2804.755348 Sum of electronic and thermal Enthalpies= -2804.754404 Sum of electronic and thermal Free Energies= -2804.792904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.469 20.899 81.030 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.886 Rotational 0.889 2.981 27.984 Vibrational 52.692 14.937 12.160 Vibration 1 0.596 1.977 4.749 Vibration 2 0.651 1.798 1.893 Vibration 3 0.671 1.738 1.633 Vibration 4 0.771 1.457 0.941 Vibration 5 0.833 1.301 0.718 Vibration 6 0.851 1.261 0.670 Q Log10(Q) Ln(Q) Total Bot 0.222928D-22 -22.651835 -52.157778 Total V=0 0.322045D+15 14.507916 33.405712 Vib (Bot) 0.108186D-35 -35.965830 -82.814383 Vib (Bot) 1 0.399355D+01 0.601359 1.384680 Vib (Bot) 2 0.863539D+00 -0.063718 -0.146716 Vib (Bot) 3 0.733279D+00 -0.134731 -0.310230 Vib (Bot) 4 0.437141D+00 -0.359378 -0.827498 Vib (Bot) 5 0.351600D+00 -0.453951 -1.045260 Vib (Bot) 6 0.333254D+00 -0.477225 -1.098850 Vib (V=0) 0.156287D+02 1.193922 2.749106 Vib (V=0) 1 0.452472D+01 0.655592 1.509557 Vib (V=0) 2 0.149785D+01 0.175468 0.404029 Vib (V=0) 3 0.138752D+01 0.142240 0.327520 Vib (V=0) 4 0.116415D+01 0.066008 0.151990 Vib (V=0) 5 0.111125D+01 0.045811 0.105483 Vib (V=0) 6 0.110088D+01 0.041740 0.096111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707354D+08 7.849637 18.074457 Rotational 0.291312D+06 5.464358 12.582149 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: CS ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.986860 Inertia moments : X= 522.70052 , Y= 56.13289 , Z= 495.63365 Representation : IIr Representation, Iy < Iz < Ix Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Y from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Y Rotation 16 Vibrations with frequencies: 3144.22 3109.77 3062.85 1859.03 1440.77 1263.79 1238.70 1164.98 1033.82 978.52 839.34 698.53 495.25 405.95 264.31 51.76 Representation A" ----------------- Z Translation X Rotation Z Rotation 11 Vibrations with frequencies: 3114.23 3058.54 1422.77 1262.59 1192.11 1096.82 997.41 911.17 649.33 476.92 228.26 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 16| 27| 15| 14| 26| 13| 25| 12| 11| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 24| 10| 23| 9| 22| 8| 21| 7| 20| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 6| 19| 5| 4| 18| 3| 2| 17| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) Analysis of symmetry-allowed terms ---------------------------------- ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.261912D-02 0.000000D+00 -0.165429D-01 -0.372790D-01 -0.398694D+00 18 0.414851D-02 -0.142708D-01 0.103601D-02 -0.356623D-01 0.973197D-01 19 0.116344D+00 -0.394129D+00 0.713891D-01 0.186148D-01 -0.151002D-01 20 -0.105430D+00 0.170355D+00 0.500621D-01 -0.124246D+00 0.160115D+00 21 0.410730D-01 -0.170959D+00 -0.504645D+00 -0.489449D-01 -0.683500D+00 22 -0.630244D-01 0.171416D+00 0.399113D-01 0.618172D+00 -0.278478D-01 23 -0.854195D-01 0.351607D+00 -0.235540D-01 -0.371542D+00 -0.118546D+00 24 0.590456D-01 -0.234149D+00 -0.151160D-01 -0.235198D+00 0.182666D-01 25 -0.514079D-01 0.120892D+00 0.369563D+00 0.707270D-02 -0.587719D-01 26 0.178669D-01 -0.576770D-01 -0.158910D+00 0.503603D+00 -0.111172D+00 27 -0.398575D-02 0.217752D-01 0.115379D+00 0.217576D+00 0.168995D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 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11 12 13 14 15 11 0.000000D+00 12 -0.820642D-01 0.000000D+00 13 0.493248D+00 0.171305D+00 0.000000D+00 14 -0.186381D+00 0.193238D+00 0.447173D-01 0.000000D+00 15 0.271486D+00 -0.130536D+00 -0.116898D+00 0.389441D-01 0.000000D+00 16 0.491109D-01 -0.831662D+00 0.122584D+00 0.115601D+00 -0.248006D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.455067D-02 0.000000D+00 19 0.000000D+00 0.570382D-01 0.359118D-02 0.000000D+00 20 0.000000D+00 0.157004D+00 0.181751D+00 -0.179077D+00 0.000000D+00 21 0.000000D+00 -0.763005D+00 0.227746D+00 0.103165D+00 0.113236D+00 22 0.000000D+00 0.478861D-01 0.277651D+00 -0.213320D+00 0.229025D-01 23 0.000000D+00 -0.265730D-01 0.599382D+00 -0.417398D+00 -0.388261D-02 24 0.000000D+00 -0.710540D-02 -0.372779D+00 0.269231D+00 -0.670026D-01 25 0.000000D+00 -0.491591D-01 0.146203D+00 -0.131103D+00 -0.171521D+00 26 0.000000D+00 -0.132216D+00 -0.218921D-02 0.535519D-01 -0.594873D-01 27 0.000000D+00 0.449826D-01 -0.128981D-01 -0.121963D-01 0.402271D-01 21 22 23 24 25 21 0.000000D+00 22 -0.539373D-01 0.000000D+00 23 -0.109317D+00 -0.409095D-01 0.000000D+00 24 -0.417872D-02 -0.393106D-01 0.220519D-01 0.000000D+00 25 0.510790D+00 -0.928983D-01 -0.174760D+00 -0.114097D+00 0.000000D+00 26 -0.107247D+00 -0.507745D-01 -0.334542D-01 -0.135644D+00 0.108528D+00 27 0.583497D-01 0.139723D-01 0.110891D+00 0.243460D+00 -0.926469D-02 26 27 26 0.000000D+00 27 0.248165D+00 0.000000D+00 175 Coriolis couplings larger than .100D-02 along the X axis 174 Coriolis couplings larger than .100D-02 along the Y axis 172 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.16566 0.11627 2.06211 -0.00000 -0.00000 1.86043 Q( 2) -0.70086 -0.08647 0.12962 0.00000 0.00000 0.92595 Q( 3) -1.74131 1.16648 -3.59803 -0.00000 0.00000 -2.81209 Q( 4) -4.17098 -1.28566 -0.39956 -0.00000 -0.00000 -4.42583 Q( 5) -0.72535 -0.43235 0.05313 0.00000 0.00000 2.84526 Q( 6) 2.33081 -2.26829 -1.30861 -0.00000 -0.00000 0.57488 Q( 7) 1.38611 -0.95433 -1.48225 -0.00000 -0.00000 0.85811 Q( 8) 0.06101 1.08376 3.25961 0.00000 -0.00000 1.70892 Q( 9) 1.94698 0.02176 1.85429 0.00000 -0.00000 4.27819 Q( 10) -13.37377 -3.25856 -10.43289 -0.00000 0.00000 -4.92303 Q( 11) 7.50390 -2.79202 7.58294 -0.00000 0.00000 -1.06012 Q( 12) -8.31407 -5.47383 0.22556 -0.00000 -0.00000 -11.10005 Q( 13) -12.84125 1.14817 -1.93065 0.00000 -0.00000 -17.43400 Q( 14) -3.68697 1.27263 -0.28226 0.00000 -0.00000 -1.37482 Q( 15) 36.54543 2.73852 0.52950 0.00000 0.00000 36.84590 Q( 16) -14.36430 -1.82363 4.45697 -0.00000 -0.00000 -10.40714 Q( 17) -0.00000 -0.00000 -0.00000 -1.70194 -0.84714 -0.00000 Q( 18) 0.00000 -0.00000 -0.00000 -0.01321 0.00107 0.00000 Q( 19) 0.00000 0.00000 0.00000 0.62191 0.19754 -0.00000 Q( 20) -0.00000 0.00000 0.00000 -1.60069 -0.28311 -0.00000 Q( 21) -0.00000 0.00000 0.00000 -0.68870 -0.15032 0.00000 Q( 22) 0.00000 0.00000 0.00000 -1.06418 -0.88313 -0.00000 Q( 23) 0.00000 0.00000 0.00000 -1.67972 2.85053 0.00000 Q( 24) -0.00000 0.00000 -0.00000 -3.76919 5.07832 0.00000 Q( 25) -0.00000 -0.00000 -0.00000 1.95974 3.01177 -0.00000 Q( 26) -0.00000 0.00000 -0.00000 -1.92905 8.47350 -0.00000 Q( 27) 0.00000 0.00000 -0.00000 -3.47292 -5.97569 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(y) B(z) C(x) Q( 1) -0.00021 -0.00000 -0.00000 Q( 2) -0.00021 -0.00000 -0.00000 Q( 3) -0.00016 -0.00000 -0.00000 Q( 4) -0.00004 -0.00000 -0.00000 Q( 5) 0.00004 -0.00001 -0.00001 Q( 6) -0.00002 -0.00000 -0.00000 Q( 7) 0.00016 0.00000 0.00001 Q( 8) -0.00050 0.00000 0.00000 Q( 9) 0.00087 -0.00000 0.00001 Q( 10) -0.00035 0.00000 -0.00000 Q( 11) 0.00032 -0.00000 0.00003 Q( 12) 0.00002 -0.00001 -0.00001 Q( 13) 0.00024 0.00001 0.00000 Q( 14) 0.00090 0.00001 0.00000 Q( 15) 0.00006 -0.00002 -0.00003 Q( 16) 0.00208 0.00003 -0.00001 Q( 17) -0.00021 -0.00000 -0.00000 Q( 18) -0.00016 -0.00000 -0.00000 Q( 19) -0.00000 -0.00000 -0.00001 Q( 20) -0.00008 -0.00000 -0.00001 Q( 21) 0.00017 0.00000 0.00001 Q( 22) -0.00140 0.00000 -0.00001 Q( 23) 0.00039 0.00000 0.00000 Q( 24) -0.00015 -0.00000 -0.00003 Q( 25) 0.00036 0.00000 0.00000 Q( 26) -0.00078 -0.00001 0.00001 Q( 27) -0.00090 -0.00000 0.00003 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(y) B(z) C(x) Q( 1) -6.32930 -0.07907 -0.00329 Q( 2) -6.33928 -0.05600 -0.03308 Q( 3) -4.71905 -0.05475 -0.03112 Q( 4) -1.15249 -0.13941 -0.13310 Q( 5) 1.13202 -0.16744 -0.24609 Q( 6) -0.47480 -0.09817 -0.07935 Q( 7) 4.64736 0.07771 0.20721 Q( 8) -14.85792 0.13324 0.05708 Q( 9) 26.01375 -0.04759 0.19349 Q( 10) -10.40522 0.07760 -0.08040 Q( 11) 9.51573 -0.01651 0.93212 Q( 12) 0.58643 -0.22546 -0.15940 Q( 13) 7.22705 0.16103 0.08048 Q( 14) 27.12187 0.16435 0.10681 Q( 15) 1.93409 -0.50352 -0.96587 Q( 16) 62.36096 1.04825 -0.30702 Q( 17) -6.38511 -0.05229 -0.03698 Q( 18) -4.87592 -0.05402 -0.03172 Q( 19) -0.13209 -0.13634 -0.29889 Q( 20) -2.47312 -0.00234 -0.18350 Q( 21) 5.12284 0.00685 0.25637 Q( 22) -42.03266 0.02464 -0.35131 Q( 23) 11.63551 0.08252 0.08783 Q( 24) -4.35712 -0.01655 -0.82620 Q( 25) 10.71682 0.08901 0.05697 Q( 26) -23.36073 -0.15306 0.25309 Q( 27) -26.92091 -0.07930 0.78856 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1475854711D-04 -0.4424501115D+00 TauP bbaa 0.3644968249D-06 0.1092733991D-01 TauP bbbb -0.1950630927D-07 -0.5847844403D-03 TauP ccaa 0.4537837251D-06 0.1360409383D-01 TauP ccbb -0.2194109000D-07 -0.6577773302D-03 TauP cccc -0.2498379213D-07 -0.7489952452D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9868595558 | [2B-A-C]/[A-C] Delta : 0.0065702221 | [B-C]/[A-C] Sigma : 303.4050539571 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.5561262675D-08 0.1667224607D-03 DELTA K : 0.3899844168D-05 0.1169143869D+00 DELTA JK : -0.2157686530D-06 -0.6468581484D-02 delta J : -0.3423426787D-09 -0.1026317531D-04 delta K : 0.2303110681D-07 0.6904552121D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.300316419 0.300316419 9003.25974 b 0.034012278 0.034012301 1019.66312 c 0.032251028 0.032251005 966.86082 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5542265131D-08 0.1661529287D-03 DJK -0.2156546677D-06 -0.6465164292D-02 DK 0.3899749180D-05 0.1169115392D+00 dJ -0.3423426787D-09 -0.1026317531D-04 R5 -0.5751602601D-08 -0.1724287081D-03 R6 -0.9498771903D-11 -0.2847660177D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.5523308286D-08 0.1655846167D-03 D JK : -0.2155409267D-06 -0.6461754421D-02 D K : 0.3899654396D-05 0.1169086977D+00 d 1 : 0.3423426787D-09 0.1026317531D-04 d 2 : -0.1897719444D-10 -0.5689219766D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.300316419 0.300316419 9003.25974 b 0.034012278 0.034012255 1019.66174 c 0.032251028 0.032251051 966.86220 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4876577317D-08 0.1461961101D-03 DJK -0.1920015671D-06 -0.5756062173D-02 DK 0.3876761767D-05 0.1162223939D+00 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5542265131D-08 0.1661529287D-03 DJK -0.2156546677D-06 -0.6465164292D-02 DK 0.3899749180D-05 0.1169115392D+00 dJ -0.3423426787D-09 -0.1026317531D-04 R5 -0.5751602601D-08 -0.1724287081D-03 R6 -0.9498771903D-11 -0.2847660177D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019146 0.019146 0.099632 2 0.019358 0.019358 0.101852 3 0.019655 0.019655 0.104997 4 0.032382 0.032391 0.285005 5 0.041783 0.041863 0.474501 6 0.047634 0.047849 0.616707 7 0.048599 0.048846 0.641934 8 0.051674 0.052050 0.725750 9 0.058230 0.059029 0.921589 10 0.061521 0.062626 1.028694 11 0.071723 0.074266 1.398151 12 0.086180 0.092313 2.018600 13 0.121554 0.146079 4.015827 14 0.148294 0.196978 5.977016 15 0.227757 0.404280 14.098789 16 1.163161 9.362803 367.719190 17 0.019331 0.019331 0.101560 18 0.019683 0.019683 0.105293 19 0.042312 0.042400 0.486583 20 0.047680 0.047896 0.617878 21 0.050498 0.050820 0.693095 22 0.054885 0.055440 0.818750 23 0.060356 0.061344 0.990095 24 0.066069 0.067716 1.186389 25 0.092711 0.101158 2.336150 26 0.126225 0.154309 4.330381 27 0.263738 0.526340 18.905197 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.067844 0.177539 Y(1) (Angs) 0.047256 0.057116 Z(1) (Angs) 0.042125 0.049928 X(2) (Angs) 0.043560 0.051147 Y(2) (Angs) 0.043325 0.069636 Z(2) (Angs) 0.034247 0.035228 X(3) (Angs) 0.067844 0.177539 Y(3) (Angs) 0.047256 0.057116 Z(3) (Angs) 0.042125 0.049928 X(4) (Angs) 0.062349 0.138119 Y(4) (Angs) 0.039873 0.044977 Z(4) (Angs) 0.044362 0.054898 X(5) (Angs) 0.016737 0.046691 Y(5) (Angs) 0.021347 0.040530 Z(5) (Angs) 0.009576 0.013493 X(6) (Angs) 0.093187 0.150714 Y(6) (Angs) 0.126283 0.168966 Z(6) (Angs) 0.120636 0.124551 X(7) (Angs) 0.133151 0.280223 Y(7) (Angs) 0.132297 0.144627 Z(7) (Angs) 0.148145 0.216900 X(8) (Angs) 0.141861 0.281093 Y(8) (Angs) 0.139656 0.175593 Z(8) (Angs) 0.118455 0.157754 X(9) (Angs) 0.079770 0.217796 Y(9) (Angs) 0.055512 0.131751 Z(9) (Angs) 0.037795 0.047841 X(10) (Angs) 0.141861 0.281093 Y(10) (Angs) 0.139656 0.175593 Z(10) (Angs) 0.118455 0.157754 X(11) (Angs) 0.133151 0.280223 Y(11) (Angs) 0.132297 0.144627 Z(11) (Angs) 0.148145 0.216900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000041 0.000000044 -0.000000088 2 6 0.000000026 0.000000180 -0.000000025 3 6 0.000000090 0.000000044 -0.000000037 4 6 -0.000000094 -0.000000258 0.000000090 5 35 0.000000145 -0.000000300 -0.000000140 6 1 -0.000000136 -0.000000194 0.000000131 7 1 0.000000099 0.000000042 -0.000000083 8 1 -0.000000073 0.000000001 0.000000080 9 8 -0.000000101 0.000000396 0.000000097 10 1 -0.000000083 0.000000001 0.000000070 11 1 0.000000087 0.000000042 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000396 RMS 0.000000133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3001367231 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000127 0.000019 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215079 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76927991D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29004 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28458 -10.25666 -10.20530 -10.20529 Alpha occ. eigenvalues -- -8.69275 -6.52375 -6.51124 -6.51119 -2.63402 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62045 -2.62044 -1.07539 Alpha occ. eigenvalues -- -0.89024 -0.78734 -0.71363 -0.63188 -0.55741 Alpha occ. eigenvalues -- -0.51777 -0.48559 -0.46491 -0.43481 -0.42253 Alpha occ. eigenvalues -- -0.38979 -0.38594 -0.36399 -0.29784 -0.29438 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06062 -0.02107 -0.00583 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04577 0.05354 0.05726 0.06138 Alpha virt. eigenvalues -- 0.06800 0.07463 0.08923 0.09354 0.10017 Alpha virt. eigenvalues -- 0.10198 0.11272 0.11572 0.13719 0.14752 Alpha virt. eigenvalues -- 0.15645 0.16712 0.17173 0.17407 0.20915 Alpha virt. eigenvalues -- 0.21146 0.25003 0.25102 0.25909 0.27071 Alpha virt. eigenvalues -- 0.27178 0.28489 0.30231 0.31542 0.32659 Alpha virt. eigenvalues -- 0.33110 0.34419 0.35094 0.36633 0.39053 Alpha virt. eigenvalues -- 0.40126 0.40590 0.42372 0.42535 0.45049 Alpha virt. eigenvalues -- 0.45896 0.49001 0.50979 0.54367 0.54878 Alpha virt. eigenvalues -- 0.56282 0.58166 0.59783 0.61445 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65042 0.67057 0.67430 0.68023 Alpha virt. eigenvalues -- 0.72960 0.74513 0.76431 0.78336 0.82273 Alpha virt. eigenvalues -- 0.90838 0.91942 0.97831 0.97857 0.99827 Alpha virt. eigenvalues -- 1.03932 1.06081 1.07129 1.08597 1.13809 Alpha virt. eigenvalues -- 1.16502 1.17043 1.18248 1.21252 1.21675 Alpha virt. eigenvalues -- 1.22324 1.24687 1.29144 1.30819 1.34073 Alpha virt. eigenvalues -- 1.36938 1.41062 1.48704 1.49783 1.61615 Alpha virt. eigenvalues -- 1.69656 1.73768 1.75603 1.76316 1.77214 Alpha virt. eigenvalues -- 1.82363 1.84432 1.84680 1.86391 1.92177 Alpha virt. eigenvalues -- 1.93522 1.97251 2.00761 2.02363 2.06844 Alpha virt. eigenvalues -- 2.09536 2.11669 2.21565 2.24663 2.25669 Alpha virt. eigenvalues -- 2.27159 2.29903 2.31678 2.41086 2.43392 Alpha virt. eigenvalues -- 2.52900 2.55867 2.59614 2.66627 2.71022 Alpha virt. eigenvalues -- 2.72865 2.79244 2.79728 2.83669 2.92532 Alpha virt. eigenvalues -- 2.96579 3.05298 3.08389 3.15278 3.16423 Alpha virt. eigenvalues -- 3.21762 3.22682 3.29586 3.33720 3.40778 Alpha virt. eigenvalues -- 3.41683 3.48868 3.50875 3.50967 3.52151 Alpha virt. eigenvalues -- 3.52482 3.58647 3.59061 3.61455 3.65003 Alpha virt. eigenvalues -- 3.68543 3.75245 3.85265 4.02276 4.16186 Alpha virt. eigenvalues -- 4.21076 4.21085 4.28979 4.41602 4.64005 Alpha virt. eigenvalues -- 5.06674 5.20268 5.98441 6.19874 6.21285 Alpha virt. eigenvalues -- 6.29203 6.32041 6.36747 6.79482 6.79857 Alpha virt. eigenvalues -- 6.85476 7.08582 7.20779 7.20855 7.57394 Alpha virt. eigenvalues -- 7.57735 7.77834 23.86129 23.88112 24.04100 Alpha virt. eigenvalues -- 24.07889 48.05195 50.01405 289.78209 289.78692 Alpha virt. eigenvalues -- 290.024551020.87623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578133 -0.013253 0.305240 -0.173811 -0.085382 -0.079500 2 C -0.013253 5.239629 -0.013253 0.145676 0.030163 0.027695 3 C 0.305240 -0.013253 5.578133 -0.173811 -0.085382 -0.079500 4 C -0.173811 0.145676 -0.173811 5.459554 0.308648 0.484981 5 Br -0.085382 0.030163 -0.085382 0.308648 34.919711 -0.037071 6 H -0.079500 0.027695 -0.079500 0.484981 -0.037071 0.567673 7 H 0.008673 -0.026117 0.402809 -0.028367 -0.003014 0.004587 8 H 0.014236 -0.044753 0.425507 -0.042971 0.005149 -0.006644 9 O -0.029705 0.345617 -0.029705 -0.023576 -0.000082 0.000789 10 H 0.425507 -0.044753 0.014236 -0.042971 0.005149 -0.006644 11 H 0.402809 -0.026117 0.008673 -0.028367 -0.003014 0.004587 7 8 9 10 11 1 C 0.008673 0.014236 -0.029705 0.425507 0.402809 2 C -0.026117 -0.044753 0.345617 -0.044753 -0.026117 3 C 0.402809 0.425507 -0.029705 0.014236 0.008673 4 C -0.028367 -0.042971 -0.023576 -0.042971 -0.028367 5 Br -0.003014 0.005149 -0.000082 0.005149 -0.003014 6 H 0.004587 -0.006644 0.000789 -0.006644 0.004587 7 H 0.526800 -0.027729 0.001994 -0.000463 -0.000927 8 H -0.027729 0.545669 0.001853 -0.000582 -0.000463 9 O 0.001994 0.001853 8.126686 0.001853 0.001994 10 H -0.000463 -0.000582 0.001853 0.545669 -0.027729 11 H -0.000927 -0.000463 0.001994 -0.027729 0.526800 Mulliken charges: 1 1 C -0.352949 2 C 0.379465 3 C -0.352949 4 C 0.115016 5 Br -0.054876 6 H 0.119045 7 H 0.141755 8 H 0.130728 9 O -0.397718 10 H 0.130728 11 H 0.141755 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080466 2 C 0.379465 3 C -0.080466 4 C 0.234061 5 Br -0.054876 9 O -0.397718 APT charges: 1 1 C -0.125155 2 C 0.855610 3 C -0.125155 4 C 0.344193 5 Br -0.281886 6 H -0.038930 7 H 0.049704 8 H 0.006651 9 O -0.741386 10 H 0.006651 11 H 0.049704 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068800 2 C 0.855610 3 C -0.068800 4 C 0.305263 5 Br -0.281886 9 O -0.741386 Electronic spatial extent (au): = 1076.3574 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3122 Y= -0.8530 Z= -0.0000 Tot= 1.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7082 YY= -62.8621 ZZ= -46.1530 XY= 4.6438 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1996 YY= -10.9543 ZZ= 5.7548 XY= 4.6438 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9904 YYY= -98.7621 ZZZ= -0.0000 XYY= 11.6847 XXY= -13.4338 XXZ= 0.0000 XZZ= 0.1846 YZZ= -9.3482 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.7776 YYYY= -1141.9940 ZZZZ= -176.9554 XXXY= 46.5600 XXXZ= -0.0000 YYYX= 99.5199 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.1025 XXZZ= -44.9624 YYZZ= -192.2955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0432 N-N= 3.783001367231D+02 E-N=-7.447923120248D+03 KE= 2.801101346465D+03 Exact polarizability: 54.528 -2.975 89.985 0.000 -0.000 63.912 Approx polarizability: 85.509 -1.161 127.247 0.000 -0.000 92.709 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002329 0.000000133 0.000000306 2 6 -0.000000280 0.000000391 -0.000000000 3 6 0.000002329 0.000000133 -0.000000306 4 6 0.000002015 -0.000000091 0.000000000 5 35 -0.000004014 0.000003087 -0.000000000 6 1 0.000000226 0.000000094 -0.000000000 7 1 0.000000599 0.000000001 -0.000000049 8 1 0.000000093 0.000000134 0.000000327 9 8 -0.000003989 -0.000004018 0.000000000 10 1 0.000000093 0.000000134 -0.000000327 11 1 0.000000599 0.000000001 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004018 RMS 0.000001499 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3194148359 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000127 -0.000019 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215079 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77044138D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.99D-05 8.56D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81975 -62.47414 -56.29393 -56.29003 -56.29001 Alpha occ. eigenvalues -- -19.14228 -10.28456 -10.25665 -10.20529 -10.20527 Alpha occ. eigenvalues -- -8.69274 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63044 -2.63038 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89020 -0.78732 -0.71364 -0.63189 -0.55738 Alpha occ. eigenvalues -- -0.51775 -0.48562 -0.46491 -0.43482 -0.42246 Alpha occ. eigenvalues -- -0.38977 -0.38599 -0.36396 -0.29782 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06059 -0.02116 -0.00585 0.01733 0.02265 Alpha virt. eigenvalues -- 0.02399 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07461 0.08922 0.09353 0.10015 Alpha virt. eigenvalues -- 0.10200 0.11277 0.11577 0.13721 0.14756 Alpha virt. eigenvalues -- 0.15646 0.16715 0.17171 0.17412 0.20921 Alpha virt. eigenvalues -- 0.21145 0.25010 0.25103 0.25927 0.27074 Alpha virt. eigenvalues -- 0.27184 0.28478 0.30225 0.31548 0.32647 Alpha virt. eigenvalues -- 0.33109 0.34437 0.35092 0.36637 0.39058 Alpha virt. eigenvalues -- 0.40126 0.40588 0.42376 0.42521 0.45030 Alpha virt. eigenvalues -- 0.45889 0.49013 0.50965 0.54358 0.54866 Alpha virt. eigenvalues -- 0.56293 0.58170 0.59792 0.61442 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65047 0.67064 0.67425 0.68041 Alpha virt. eigenvalues -- 0.72948 0.74529 0.76442 0.78311 0.82262 Alpha virt. eigenvalues -- 0.90833 0.91957 0.97792 0.97846 0.99879 Alpha virt. eigenvalues -- 1.03952 1.06127 1.07127 1.08584 1.13821 Alpha virt. eigenvalues -- 1.16489 1.17079 1.18250 1.21237 1.21699 Alpha virt. eigenvalues -- 1.22327 1.24678 1.29167 1.30829 1.34089 Alpha virt. eigenvalues -- 1.36960 1.41037 1.48707 1.49736 1.61611 Alpha virt. eigenvalues -- 1.69676 1.73755 1.75599 1.76333 1.77220 Alpha virt. eigenvalues -- 1.82380 1.84425 1.84692 1.86396 1.92171 Alpha virt. eigenvalues -- 1.93516 1.97223 2.00758 2.02354 2.06824 Alpha virt. eigenvalues -- 2.09537 2.11662 2.21574 2.24681 2.25680 Alpha virt. eigenvalues -- 2.27104 2.29908 2.31692 2.41160 2.43429 Alpha virt. eigenvalues -- 2.52872 2.55887 2.59598 2.66622 2.71028 Alpha virt. eigenvalues -- 2.72866 2.79201 2.79776 2.83618 2.92564 Alpha virt. eigenvalues -- 2.96578 3.05295 3.08344 3.15271 3.16420 Alpha virt. eigenvalues -- 3.21737 3.22652 3.29573 3.33719 3.40751 Alpha virt. eigenvalues -- 3.41668 3.48825 3.50901 3.51026 3.52179 Alpha virt. eigenvalues -- 3.52490 3.58635 3.59043 3.61479 3.65015 Alpha virt. eigenvalues -- 3.68535 3.75261 3.85213 4.02261 4.16178 Alpha virt. eigenvalues -- 4.21078 4.21105 4.28992 4.41612 4.64026 Alpha virt. eigenvalues -- 5.06672 5.20256 5.98432 6.19877 6.21285 Alpha virt. eigenvalues -- 6.29205 6.32043 6.36749 6.79488 6.79862 Alpha virt. eigenvalues -- 6.85489 7.08577 7.20787 7.20844 7.57394 Alpha virt. eigenvalues -- 7.57731 7.77826 23.86115 23.88119 24.04122 Alpha virt. eigenvalues -- 24.07889 48.05207 50.01396 289.78210 289.78687 Alpha virt. eigenvalues -- 290.024491020.87638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580708 -0.015253 0.307558 -0.175626 -0.085202 -0.079750 2 C -0.015253 5.240744 -0.015253 0.147271 0.030113 0.028053 3 C 0.307558 -0.015253 5.580708 -0.175626 -0.085202 -0.079750 4 C -0.175626 0.147271 -0.175626 5.460851 0.308271 0.485207 5 Br -0.085202 0.030113 -0.085202 0.308271 34.919825 -0.037117 6 H -0.079750 0.028053 -0.079750 0.485207 -0.037117 0.567760 7 H 0.008616 -0.026049 0.402720 -0.028275 -0.003020 0.004582 8 H 0.014270 -0.044789 0.425543 -0.043083 0.005151 -0.006643 9 O -0.029862 0.345857 -0.029862 -0.023453 -0.000075 0.000775 10 H 0.425543 -0.044789 0.014270 -0.043083 0.005151 -0.006643 11 H 0.402720 -0.026049 0.008616 -0.028275 -0.003020 0.004582 7 8 9 10 11 1 C 0.008616 0.014270 -0.029862 0.425543 0.402720 2 C -0.026049 -0.044789 0.345857 -0.044789 -0.026049 3 C 0.402720 0.425543 -0.029862 0.014270 0.008616 4 C -0.028275 -0.043083 -0.023453 -0.043083 -0.028275 5 Br -0.003020 0.005151 -0.000075 0.005151 -0.003020 6 H 0.004582 -0.006643 0.000775 -0.006643 0.004582 7 H 0.526769 -0.027725 0.001995 -0.000464 -0.000921 8 H -0.027725 0.545712 0.001853 -0.000583 -0.000464 9 O 0.001995 0.001853 8.126570 0.001853 0.001995 10 H -0.000464 -0.000583 0.001853 0.545712 -0.027725 11 H -0.000921 -0.000464 0.001995 -0.027725 0.526769 Mulliken charges: 1 1 C -0.353722 2 C 0.380143 3 C -0.353722 4 C 0.115820 5 Br -0.054876 6 H 0.118944 7 H 0.141772 8 H 0.130757 9 O -0.397645 10 H 0.130757 11 H 0.141772 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081193 2 C 0.380143 3 C -0.081193 4 C 0.234764 5 Br -0.054876 9 O -0.397645 APT charges: 1 1 C -0.125201 2 C 0.855717 3 C -0.125201 4 C 0.344090 5 Br -0.281854 6 H -0.038945 7 H 0.049685 8 H 0.006693 9 O -0.741363 10 H 0.006693 11 H 0.049685 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068823 2 C 0.855717 3 C -0.068823 4 C 0.305146 5 Br -0.281854 9 O -0.741363 Electronic spatial extent (au): = 1076.0285 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3213 Y= -0.8509 Z= 0.0000 Tot= 1.5716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7144 YY= -62.8437 ZZ= -46.1521 XY= 4.6651 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1890 YY= -10.9403 ZZ= 5.7513 XY= 4.6651 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9677 YYY= -98.6441 ZZZ= 0.0000 XYY= 11.7190 XXY= -13.4581 XXZ= -0.0000 XZZ= 0.1693 YZZ= -9.3448 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9758 YYYY= -1141.0548 ZZZZ= -176.9875 XXXY= 46.5513 XXXZ= 0.0000 YYYX= 99.6582 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.1077 XXZZ= -44.9949 YYZZ= -192.2023 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 19.0408 N-N= 3.783194148359D+02 E-N=-7.447962397693D+03 KE= 2.801101400159D+03 Exact polarizability: 54.549 -2.979 89.952 0.000 -0.000 63.915 Approx polarizability: 85.547 -1.174 127.193 -0.000 0.000 92.715 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002598 -0.000000169 0.000000178 2 6 -0.000000818 0.000001857 0.000000000 3 6 -0.000002598 -0.000000169 -0.000000178 4 6 -0.000001513 0.000000564 -0.000000000 5 35 0.000004753 -0.000003073 0.000000000 6 1 -0.000000218 0.000000368 0.000000000 7 1 -0.000000036 0.000000012 0.000000304 8 1 -0.000000544 -0.000000097 0.000000103 9 8 0.000004152 0.000000793 -0.000000000 10 1 -0.000000544 -0.000000097 -0.000000103 11 1 -0.000000036 0.000000012 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004753 RMS 0.000001469 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097919963 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 -0.000000 -0.000107 Rot= 1.000000 -0.000015 0.000055 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215046 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76986781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.89D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20534 -10.20524 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17172 0.17409 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25006 0.25103 0.25918 0.27073 Alpha virt. eigenvalues -- 0.27181 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97811 0.97852 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21244 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24682 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69666 1.73761 1.75601 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82371 1.84428 1.84687 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21570 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29905 2.31685 2.41123 2.43410 Alpha virt. eigenvalues -- 2.52886 2.55877 2.59607 2.66624 2.71026 Alpha virt. eigenvalues -- 2.72865 2.79222 2.79752 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96579 3.05297 3.08366 3.15274 3.16422 Alpha virt. eigenvalues -- 3.21749 3.22667 3.29580 3.33719 3.40765 Alpha virt. eigenvalues -- 3.41675 3.48846 3.50888 3.50997 3.52165 Alpha virt. eigenvalues -- 3.52486 3.58641 3.59052 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75253 3.85239 4.02268 4.16182 Alpha virt. eigenvalues -- 4.21073 4.21098 4.28986 4.41607 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98436 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579140 -0.014188 0.306404 -0.174607 -0.085528 -0.079579 2 C -0.014188 5.240189 -0.014324 0.146479 0.030139 0.027874 3 C 0.306404 -0.014324 5.579713 -0.174844 -0.085057 -0.079669 4 C -0.174607 0.146479 -0.174844 5.460212 0.308459 0.485093 5 Br -0.085528 0.030139 -0.085057 0.308459 34.919770 -0.037094 6 H -0.079579 0.027874 -0.079669 0.485093 -0.037094 0.567717 7 H 0.008664 -0.026096 0.402720 -0.028258 -0.003019 0.004581 8 H 0.014216 -0.044728 0.425454 -0.042979 0.005141 -0.006647 9 O -0.029845 0.345736 -0.029721 -0.023515 -0.000078 0.000782 10 H 0.425596 -0.044815 0.014290 -0.043074 0.005159 -0.006640 11 H 0.402809 -0.026069 0.008625 -0.028384 -0.003014 0.004587 7 8 9 10 11 1 C 0.008664 0.014216 -0.029845 0.425596 0.402809 2 C -0.026096 -0.044728 0.345736 -0.044815 -0.026069 3 C 0.402720 0.425454 -0.029721 0.014290 0.008625 4 C -0.028258 -0.042979 -0.023515 -0.043074 -0.028384 5 Br -0.003019 0.005141 -0.000078 0.005159 -0.003014 6 H 0.004581 -0.006647 0.000782 -0.006640 0.004587 7 H 0.526781 -0.027728 0.002000 -0.000464 -0.000924 8 H -0.027728 0.545691 0.001856 -0.000582 -0.000464 9 O 0.002000 0.001856 8.126628 0.001850 0.001989 10 H -0.000464 -0.000582 0.001850 0.545689 -0.027726 11 H -0.000924 -0.000464 0.001989 -0.027726 0.526789 Mulliken charges: 1 1 C -0.353082 2 C 0.379804 3 C -0.353591 4 C 0.115419 5 Br -0.054876 6 H 0.118994 7 H 0.141744 8 H 0.130769 9 O -0.397682 10 H 0.130717 11 H 0.141783 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080582 2 C 0.379804 3 C -0.081077 4 C 0.234413 5 Br -0.054876 9 O -0.397682 APT charges: 1 1 C -0.125214 2 C 0.855664 3 C -0.125143 4 C 0.344141 5 Br -0.281870 6 H -0.038937 7 H 0.049667 8 H 0.006642 9 O -0.741375 10 H 0.006702 11 H 0.049723 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068789 2 C 0.855664 3 C -0.068834 4 C 0.305203 5 Br -0.281870 9 O -0.741375 Electronic spatial extent (au): = 1076.1930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0030 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= -0.0001 YZ= -0.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= -0.0001 YZ= -0.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= 0.0169 XYY= 11.7018 XXY= -13.4460 XXZ= 0.0036 XZZ= 0.1770 YZZ= -9.3464 YYZ= -0.0067 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8765 YYYY= -1141.5244 ZZZZ= -176.9716 XXXY= 46.5556 XXXZ= 0.0396 YYYX= 99.5891 YYYZ= -0.0247 ZZZX= 0.0587 ZZZY= 0.0577 XXYY= -186.1051 XXZZ= -44.9786 YYZZ= -192.2489 XXYZ= 0.0127 YYXZ= 0.0188 ZZXY= 19.0420 N-N= 3.783097919963D+02 E-N=-7.447942792934D+03 KE= 2.801101374231D+03 Exact polarizability: 54.538 -2.977 89.968 -0.010 -0.009 63.914 Approx polarizability: 85.528 -1.167 127.220 -0.019 -0.015 92.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018925 0.000034728 0.000042053 2 6 -0.000000459 0.000000587 0.000006146 3 6 -0.000019150 -0.000034690 0.000041724 4 6 0.000000196 0.000000237 0.000052405 5 35 0.000000430 -0.000000230 -0.000102913 6 1 0.000000111 0.000000222 0.000003652 7 1 -0.000002387 -0.000004671 0.000007276 8 1 -0.000004038 -0.000005257 0.000000856 9 8 -0.000000114 -0.000000851 -0.000058453 10 1 0.000003532 0.000005130 0.000000300 11 1 0.000002955 0.000004795 0.000006956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102913 RMS 0.000026796 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097919939 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 0.000107 Rot= 1.000000 0.000015 -0.000055 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215046 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76986781D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20534 -10.20524 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17172 0.17409 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25006 0.25103 0.25918 0.27073 Alpha virt. eigenvalues -- 0.27181 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97811 0.97852 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21244 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24682 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69666 1.73761 1.75601 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82371 1.84428 1.84687 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21570 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29905 2.31685 2.41123 2.43410 Alpha virt. eigenvalues -- 2.52886 2.55877 2.59607 2.66624 2.71026 Alpha virt. eigenvalues -- 2.72865 2.79222 2.79752 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96579 3.05297 3.08366 3.15274 3.16422 Alpha virt. eigenvalues -- 3.21749 3.22667 3.29580 3.33719 3.40765 Alpha virt. eigenvalues -- 3.41675 3.48846 3.50888 3.50997 3.52165 Alpha virt. eigenvalues -- 3.52486 3.58641 3.59052 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75253 3.85239 4.02268 4.16182 Alpha virt. eigenvalues -- 4.21073 4.21098 4.28986 4.41607 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98436 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579713 -0.014324 0.306404 -0.174844 -0.085057 -0.079669 2 C -0.014324 5.240189 -0.014188 0.146479 0.030139 0.027874 3 C 0.306404 -0.014188 5.579140 -0.174607 -0.085528 -0.079579 4 C -0.174844 0.146479 -0.174607 5.460212 0.308459 0.485093 5 Br -0.085057 0.030139 -0.085528 0.308459 34.919770 -0.037094 6 H -0.079669 0.027874 -0.079579 0.485093 -0.037094 0.567717 7 H 0.008625 -0.026069 0.402809 -0.028384 -0.003014 0.004587 8 H 0.014290 -0.044815 0.425596 -0.043074 0.005159 -0.006640 9 O -0.029721 0.345736 -0.029845 -0.023515 -0.000078 0.000782 10 H 0.425454 -0.044728 0.014216 -0.042979 0.005141 -0.006647 11 H 0.402720 -0.026096 0.008664 -0.028258 -0.003019 0.004581 7 8 9 10 11 1 C 0.008625 0.014290 -0.029721 0.425454 0.402720 2 C -0.026069 -0.044815 0.345736 -0.044728 -0.026096 3 C 0.402809 0.425596 -0.029845 0.014216 0.008664 4 C -0.028384 -0.043074 -0.023515 -0.042979 -0.028258 5 Br -0.003014 0.005159 -0.000078 0.005141 -0.003019 6 H 0.004587 -0.006640 0.000782 -0.006647 0.004581 7 H 0.526789 -0.027726 0.001989 -0.000464 -0.000924 8 H -0.027726 0.545689 0.001850 -0.000582 -0.000464 9 O 0.001989 0.001850 8.126628 0.001856 0.002000 10 H -0.000464 -0.000582 0.001856 0.545691 -0.027728 11 H -0.000924 -0.000464 0.002000 -0.027728 0.526781 Mulliken charges: 1 1 C -0.353591 2 C 0.379804 3 C -0.353082 4 C 0.115419 5 Br -0.054876 6 H 0.118994 7 H 0.141783 8 H 0.130717 9 O -0.397682 10 H 0.130769 11 H 0.141744 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081077 2 C 0.379804 3 C -0.080582 4 C 0.234413 5 Br -0.054876 9 O -0.397682 APT charges: 1 1 C -0.125143 2 C 0.855664 3 C -0.125214 4 C 0.344141 5 Br -0.281870 6 H -0.038937 7 H 0.049723 8 H 0.006702 9 O -0.741375 10 H 0.006642 11 H 0.049667 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068834 2 C 0.855664 3 C -0.068789 4 C 0.305203 5 Br -0.281870 9 O -0.741375 Electronic spatial extent (au): = 1076.1930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0030 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= 0.0001 YZ= 0.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= 0.0001 YZ= 0.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= -0.0169 XYY= 11.7018 XXY= -13.4460 XXZ= -0.0036 XZZ= 0.1770 YZZ= -9.3464 YYZ= 0.0067 XYZ= -0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8765 YYYY= -1141.5244 ZZZZ= -176.9716 XXXY= 46.5556 XXXZ= -0.0396 YYYX= 99.5891 YYYZ= 0.0247 ZZZX= -0.0587 ZZZY= -0.0577 XXYY= -186.1051 XXZZ= -44.9786 YYZZ= -192.2489 XXYZ= -0.0127 YYXZ= -0.0188 ZZXY= 19.0420 N-N= 3.783097919939D+02 E-N=-7.447942792930D+03 KE= 2.801101374231D+03 Exact polarizability: 54.538 -2.977 89.968 0.010 0.009 63.914 Approx polarizability: 85.528 -1.167 127.220 0.019 0.015 92.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019150 -0.000034690 -0.000041724 2 6 -0.000000459 0.000000587 -0.000006146 3 6 0.000018925 0.000034728 -0.000042053 4 6 0.000000196 0.000000237 -0.000052405 5 35 0.000000430 -0.000000230 0.000102913 6 1 0.000000111 0.000000222 -0.000003652 7 1 0.000002955 0.000004795 -0.000006956 8 1 0.000003532 0.000005130 -0.000000300 9 8 -0.000000114 -0.000000851 0.000058453 10 1 -0.000004038 -0.000005257 -0.000000856 11 1 -0.000002387 -0.000004671 -0.000007276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102913 RMS 0.000026796 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.4077336176 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000027 -0.000138 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215034 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76902727D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.99D-05 8.50D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.46D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29004 -56.29002 Alpha occ. eigenvalues -- -19.14224 -10.28453 -10.25662 -10.20526 -10.20524 Alpha occ. eigenvalues -- -8.69276 -6.52375 -6.51125 -6.51120 -2.63402 Alpha occ. eigenvalues -- -2.63046 -2.63040 -2.62046 -2.62045 -1.07537 Alpha occ. eigenvalues -- -0.89030 -0.78740 -0.71364 -0.63186 -0.55739 Alpha occ. eigenvalues -- -0.51779 -0.48559 -0.46493 -0.43480 -0.42254 Alpha occ. eigenvalues -- -0.38982 -0.38593 -0.36401 -0.29784 -0.29438 Alpha occ. eigenvalues -- -0.26903 Alpha virt. eigenvalues -- -0.06057 -0.02099 -0.00578 0.01732 0.02266 Alpha virt. eigenvalues -- 0.02400 0.04577 0.05354 0.05727 0.06140 Alpha virt. eigenvalues -- 0.06804 0.07462 0.08924 0.09357 0.10014 Alpha virt. eigenvalues -- 0.10200 0.11274 0.11572 0.13721 0.14755 Alpha virt. eigenvalues -- 0.15647 0.16714 0.17172 0.17414 0.20918 Alpha virt. eigenvalues -- 0.21147 0.25008 0.25107 0.25915 0.27070 Alpha virt. eigenvalues -- 0.27179 0.28485 0.30234 0.31540 0.32659 Alpha virt. eigenvalues -- 0.33108 0.34415 0.35093 0.36633 0.39067 Alpha virt. eigenvalues -- 0.40123 0.40594 0.42368 0.42529 0.45049 Alpha virt. eigenvalues -- 0.45900 0.49009 0.50978 0.54368 0.54882 Alpha virt. eigenvalues -- 0.56287 0.58187 0.59799 0.61441 0.62752 Alpha virt. eigenvalues -- 0.64143 0.65034 0.67060 0.67434 0.68027 Alpha virt. eigenvalues -- 0.72977 0.74526 0.76432 0.78336 0.82284 Alpha virt. eigenvalues -- 0.90855 0.91943 0.97826 0.97879 0.99838 Alpha virt. eigenvalues -- 1.03937 1.06098 1.07115 1.08597 1.13816 Alpha virt. eigenvalues -- 1.16499 1.17071 1.18253 1.21253 1.21677 Alpha virt. eigenvalues -- 1.22344 1.24688 1.29163 1.30824 1.34071 Alpha virt. eigenvalues -- 1.36946 1.41074 1.48710 1.49782 1.61617 Alpha virt. eigenvalues -- 1.69648 1.73767 1.75613 1.76317 1.77216 Alpha virt. eigenvalues -- 1.82369 1.84438 1.84695 1.86390 1.92186 Alpha virt. eigenvalues -- 1.93501 1.97269 2.00753 2.02365 2.06843 Alpha virt. eigenvalues -- 2.09554 2.11671 2.21566 2.24656 2.25674 Alpha virt. eigenvalues -- 2.27153 2.29923 2.31680 2.41117 2.43411 Alpha virt. eigenvalues -- 2.52922 2.55900 2.59627 2.66625 2.71043 Alpha virt. eigenvalues -- 2.72880 2.79243 2.79753 2.83673 2.92566 Alpha virt. eigenvalues -- 2.96584 3.05304 3.08390 3.15286 3.16406 Alpha virt. eigenvalues -- 3.21768 3.22683 3.29609 3.33725 3.40773 Alpha virt. eigenvalues -- 3.41676 3.48845 3.50886 3.50972 3.52164 Alpha virt. eigenvalues -- 3.52489 3.58653 3.59088 3.61488 3.65027 Alpha virt. eigenvalues -- 3.68547 3.75242 3.85219 4.02278 4.16203 Alpha virt. eigenvalues -- 4.21092 4.21118 4.28997 4.41624 4.64027 Alpha virt. eigenvalues -- 5.06680 5.20276 5.98455 6.19879 6.21286 Alpha virt. eigenvalues -- 6.29220 6.32062 6.36766 6.79488 6.79863 Alpha virt. eigenvalues -- 6.85544 7.08588 7.20788 7.20863 7.57395 Alpha virt. eigenvalues -- 7.57732 7.77853 23.86149 23.88137 24.04114 Alpha virt. eigenvalues -- 24.07904 48.05236 50.01413 289.78211 289.78691 Alpha virt. eigenvalues -- 290.024781020.87675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577468 -0.012796 0.304828 -0.173219 -0.085709 -0.079492 2 C -0.012796 5.239089 -0.012796 0.145011 0.030266 0.027840 3 C 0.304828 -0.012796 5.577468 -0.173219 -0.085709 -0.079492 4 C -0.173219 0.145011 -0.173219 5.459835 0.308754 0.484847 5 Br -0.085709 0.030266 -0.085709 0.308754 34.919884 -0.037052 6 H -0.079492 0.027840 -0.079492 0.484847 -0.037052 0.567699 7 H 0.008659 -0.026059 0.402796 -0.028363 -0.003030 0.004584 8 H 0.014217 -0.044770 0.425517 -0.042973 0.005166 -0.006627 9 O -0.029728 0.345702 -0.029728 -0.023599 -0.000093 0.000785 10 H 0.425517 -0.044770 0.014217 -0.042973 0.005166 -0.006627 11 H 0.402796 -0.026059 0.008659 -0.028363 -0.003030 0.004584 7 8 9 10 11 1 C 0.008659 0.014217 -0.029728 0.425517 0.402796 2 C -0.026059 -0.044770 0.345702 -0.044770 -0.026059 3 C 0.402796 0.425517 -0.029728 0.014217 0.008659 4 C -0.028363 -0.042973 -0.023599 -0.042973 -0.028363 5 Br -0.003030 0.005166 -0.000093 0.005166 -0.003030 6 H 0.004584 -0.006627 0.000785 -0.006627 0.004584 7 H 0.526819 -0.027732 0.001991 -0.000463 -0.000927 8 H -0.027732 0.545682 0.001851 -0.000581 -0.000463 9 O 0.001991 0.001851 8.126714 0.001851 0.001991 10 H -0.000463 -0.000581 0.001851 0.545682 -0.027732 11 H -0.000927 -0.000463 0.001991 -0.027732 0.526819 Mulliken charges: 1 1 C -0.352541 2 C 0.379343 3 C -0.352541 4 C 0.114262 5 Br -0.054614 6 H 0.118952 7 H 0.141724 8 H 0.130714 9 O -0.397738 10 H 0.130714 11 H 0.141724 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080102 2 C 0.379343 3 C -0.080102 4 C 0.233214 5 Br -0.054614 9 O -0.397738 APT charges: 1 1 C -0.125245 2 C 0.855782 3 C -0.125245 4 C 0.343697 5 Br -0.281565 6 H -0.038862 7 H 0.049746 8 H 0.006664 9 O -0.741382 10 H 0.006664 11 H 0.049746 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068835 2 C 0.855782 3 C -0.068835 4 C 0.304835 5 Br -0.281565 9 O -0.741382 Electronic spatial extent (au): = 1075.5498 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3151 Y= -0.8547 Z= 0.0000 Tot= 1.5684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7077 YY= -62.8546 ZZ= -46.1521 XY= 4.6512 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1971 YY= -10.9498 ZZ= 5.7527 XY= 4.6512 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9822 YYY= -98.6524 ZZZ= 0.0000 XYY= 11.6808 XXY= -13.4359 XXZ= -0.0000 XZZ= 0.1788 YZZ= -9.3398 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8592 YYYY= -1140.7475 ZZZZ= -176.9580 XXXY= 46.5277 XXXZ= -0.0000 YYYX= 99.5027 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -185.9654 XXZZ= -44.9832 YYZZ= -192.1316 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 19.0359 N-N= 3.784077336176D+02 E-N=-7.448139941803D+03 KE= 2.801103088562D+03 Exact polarizability: 54.529 -2.972 89.930 0.000 -0.000 63.905 Approx polarizability: 85.519 -1.156 127.161 0.000 0.000 92.703 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019483 0.000053997 0.000000679 2 6 0.000018808 0.000060572 -0.000000000 3 6 0.000019483 0.000053997 -0.000000679 4 6 -0.000027919 0.000015290 0.000000000 5 35 0.000006301 -0.000265908 0.000000000 6 1 -0.000002495 -0.000000894 0.000000000 7 1 0.000001886 0.000008734 -0.000003447 8 1 0.000004991 0.000003217 0.000002583 9 8 -0.000047416 0.000059044 0.000000000 10 1 0.000004991 0.000003217 -0.000002583 11 1 0.000001886 0.000008734 0.000003447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265908 RMS 0.000051752 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2119776562 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000027 0.000138 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84215034 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77070714D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.50D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.01D-05 8.61D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.22D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.49 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81975 -62.47414 -56.29393 -56.29003 -56.29001 Alpha occ. eigenvalues -- -19.14232 -10.28461 -10.25669 -10.20534 -10.20532 Alpha occ. eigenvalues -- -8.69274 -6.52373 -6.51122 -6.51117 -2.63400 Alpha occ. eigenvalues -- -2.63044 -2.63038 -2.62043 -2.62042 -1.07540 Alpha occ. eigenvalues -- -0.89014 -0.78727 -0.71363 -0.63190 -0.55739 Alpha occ. eigenvalues -- -0.51774 -0.48562 -0.46490 -0.43484 -0.42245 Alpha occ. eigenvalues -- -0.38973 -0.38600 -0.36395 -0.29782 -0.29436 Alpha occ. eigenvalues -- -0.26910 Alpha virt. eigenvalues -- -0.06064 -0.02124 -0.00589 0.01733 0.02265 Alpha virt. eigenvalues -- 0.02396 0.04576 0.05354 0.05726 0.06138 Alpha virt. eigenvalues -- 0.06797 0.07461 0.08921 0.09350 0.10018 Alpha virt. eigenvalues -- 0.10197 0.11276 0.11577 0.13718 0.14754 Alpha virt. eigenvalues -- 0.15645 0.16713 0.17171 0.17405 0.20917 Alpha virt. eigenvalues -- 0.21143 0.25005 0.25098 0.25921 0.27075 Alpha virt. eigenvalues -- 0.27183 0.28482 0.30222 0.31550 0.32647 Alpha virt. eigenvalues -- 0.33111 0.34441 0.35094 0.36636 0.39044 Alpha virt. eigenvalues -- 0.40130 0.40583 0.42380 0.42527 0.45029 Alpha virt. eigenvalues -- 0.45884 0.49005 0.50966 0.54358 0.54862 Alpha virt. eigenvalues -- 0.56288 0.58149 0.59776 0.61445 0.62754 Alpha virt. eigenvalues -- 0.64130 0.65054 0.67061 0.67421 0.68038 Alpha virt. eigenvalues -- 0.72931 0.74516 0.76441 0.78312 0.82252 Alpha virt. eigenvalues -- 0.90815 0.91957 0.97797 0.97825 0.99869 Alpha virt. eigenvalues -- 1.03946 1.06110 1.07142 1.08584 1.13813 Alpha virt. eigenvalues -- 1.16492 1.17051 1.18245 1.21235 1.21698 Alpha virt. eigenvalues -- 1.22307 1.24676 1.29149 1.30824 1.34091 Alpha virt. eigenvalues -- 1.36952 1.41025 1.48701 1.49737 1.61609 Alpha virt. eigenvalues -- 1.69684 1.73756 1.75589 1.76332 1.77219 Alpha virt. eigenvalues -- 1.82374 1.84419 1.84677 1.86397 1.92162 Alpha virt. eigenvalues -- 1.93536 1.97205 2.00765 2.02352 2.06825 Alpha virt. eigenvalues -- 2.09518 2.11661 2.21574 2.24688 2.25675 Alpha virt. eigenvalues -- 2.27110 2.29888 2.31689 2.41129 2.43410 Alpha virt. eigenvalues -- 2.52851 2.55855 2.59586 2.66623 2.71008 Alpha virt. eigenvalues -- 2.72851 2.79202 2.79751 2.83615 2.92530 Alpha virt. eigenvalues -- 2.96573 3.05290 3.08343 3.15263 3.16438 Alpha virt. eigenvalues -- 3.21730 3.22650 3.29550 3.33713 3.40757 Alpha virt. eigenvalues -- 3.41675 3.48848 3.50891 3.51022 3.52166 Alpha virt. eigenvalues -- 3.52482 3.58629 3.59017 3.61446 3.64991 Alpha virt. eigenvalues -- 3.68532 3.75265 3.85259 4.02259 4.16162 Alpha virt. eigenvalues -- 4.21062 4.21072 4.28974 4.41591 4.64004 Alpha virt. eigenvalues -- 5.06666 5.20248 5.98418 6.19871 6.21284 Alpha virt. eigenvalues -- 6.29187 6.32023 6.36731 6.79483 6.79856 Alpha virt. eigenvalues -- 6.85420 7.08571 7.20778 7.20836 7.57394 Alpha virt. eigenvalues -- 7.57734 7.77807 23.86095 23.88094 24.04108 Alpha virt. eigenvalues -- 24.07874 48.05166 50.01388 289.78207 289.78687 Alpha virt. eigenvalues -- 290.024261020.87587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581383 -0.015717 0.307978 -0.176225 -0.084876 -0.079759 2 C -0.015717 5.241292 -0.015717 0.147942 0.030010 0.027910 3 C 0.307978 -0.015717 5.581383 -0.176225 -0.084876 -0.079759 4 C -0.176225 0.147942 -0.176225 5.460578 0.308163 0.485342 5 Br -0.084876 0.030010 -0.084876 0.308163 34.919655 -0.037135 6 H -0.079759 0.027910 -0.079759 0.485342 -0.037135 0.567734 7 H 0.008630 -0.026107 0.402734 -0.028279 -0.003004 0.004585 8 H 0.014290 -0.044772 0.425533 -0.043080 0.005134 -0.006659 9 O -0.029840 0.345771 -0.029840 -0.023430 -0.000063 0.000779 10 H 0.425533 -0.044772 0.014290 -0.043080 0.005134 -0.006659 11 H 0.402734 -0.026107 0.008630 -0.028279 -0.003004 0.004585 7 8 9 10 11 1 C 0.008630 0.014290 -0.029840 0.425533 0.402734 2 C -0.026107 -0.044772 0.345771 -0.044772 -0.026107 3 C 0.402734 0.425533 -0.029840 0.014290 0.008630 4 C -0.028279 -0.043080 -0.023430 -0.043080 -0.028279 5 Br -0.003004 0.005134 -0.000063 0.005134 -0.003004 6 H 0.004585 -0.006659 0.000779 -0.006659 0.004585 7 H 0.526750 -0.027722 0.001997 -0.000464 -0.000922 8 H -0.027722 0.545699 0.001855 -0.000584 -0.000464 9 O 0.001997 0.001855 8.126542 0.001855 0.001997 10 H -0.000464 -0.000584 0.001855 0.545699 -0.027722 11 H -0.000922 -0.000464 0.001997 -0.027722 0.526750 Mulliken charges: 1 1 C -0.354131 2 C 0.380267 3 C -0.354131 4 C 0.116575 5 Br -0.055138 6 H 0.119036 7 H 0.141803 8 H 0.130771 9 O -0.397625 10 H 0.130771 11 H 0.141803 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081557 2 C 0.380267 3 C -0.081557 4 C 0.235612 5 Br -0.055138 9 O -0.397625 APT charges: 1 1 C -0.125112 2 C 0.855546 3 C -0.125112 4 C 0.344583 5 Br -0.282173 6 H -0.039012 7 H 0.049643 8 H 0.006681 9 O -0.741367 10 H 0.006681 11 H 0.049643 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068789 2 C 0.855546 3 C -0.068789 4 C 0.305571 5 Br -0.282173 9 O -0.741367 Electronic spatial extent (au): = 1076.8362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3184 Y= -0.8492 Z= -0.0000 Tot= 1.5682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7148 YY= -62.8512 ZZ= -46.1530 XY= 4.6576 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1915 YY= -10.9448 ZZ= 5.7533 XY= 4.6576 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9759 YYY= -98.7537 ZZZ= -0.0000 XYY= 11.7229 XXY= -13.4560 XXZ= 0.0000 XZZ= 0.1751 YZZ= -9.3531 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8938 YYYY= -1142.3016 ZZZZ= -176.9849 XXXY= 46.5836 XXXZ= 0.0000 YYYX= 99.6756 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.2448 XXZZ= -44.9740 YYZZ= -192.3662 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0481 N-N= 3.782119776562D+02 E-N=-7.447745902790D+03 KE= 2.801099668316D+03 Exact polarizability: 54.548 -2.982 90.006 0.000 -0.000 63.922 Approx polarizability: 85.537 -1.179 127.280 -0.000 -0.000 92.721 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019809 -0.000054047 0.000000022 2 6 -0.000019559 -0.000059925 0.000000000 3 6 -0.000019809 -0.000054047 -0.000000022 4 6 0.000028477 -0.000014049 -0.000000000 5 35 -0.000005720 0.000264679 -0.000000000 6 1 0.000002559 0.000001364 0.000000000 7 1 -0.000001226 -0.000008730 0.000003676 8 1 -0.000005370 -0.000003186 -0.000002267 9 8 0.000047053 -0.000060142 -0.000000000 10 1 -0.000005370 -0.000003186 0.000002267 11 1 -0.000001226 -0.000008730 -0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264679 RMS 0.000051583 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3266908800 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000083 -0.000053 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214969 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76945225D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.75D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.81D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.44D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.26D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.58D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.45D-13 7.85D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81975 -62.47414 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14229 -10.28460 -10.25664 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89028 -0.78735 -0.71361 -0.63190 -0.55740 Alpha occ. eigenvalues -- -0.51779 -0.48558 -0.46489 -0.43480 -0.42258 Alpha occ. eigenvalues -- -0.38980 -0.38595 -0.36399 -0.29784 -0.29438 Alpha occ. eigenvalues -- -0.26905 Alpha virt. eigenvalues -- -0.06055 -0.02107 -0.00588 0.01734 0.02265 Alpha virt. eigenvalues -- 0.02396 0.04577 0.05356 0.05727 0.06137 Alpha virt. eigenvalues -- 0.06801 0.07463 0.08925 0.09353 0.10020 Alpha virt. eigenvalues -- 0.10199 0.11268 0.11576 0.13715 0.14749 Alpha virt. eigenvalues -- 0.15649 0.16710 0.17175 0.17404 0.20912 Alpha virt. eigenvalues -- 0.21145 0.24996 0.25090 0.25933 0.27078 Alpha virt. eigenvalues -- 0.27174 0.28491 0.30219 0.31545 0.32662 Alpha virt. eigenvalues -- 0.33117 0.34415 0.35101 0.36641 0.39059 Alpha virt. eigenvalues -- 0.40130 0.40580 0.42381 0.42531 0.45026 Alpha virt. eigenvalues -- 0.45899 0.48986 0.50964 0.54376 0.54850 Alpha virt. eigenvalues -- 0.56295 0.58169 0.59799 0.61451 0.62765 Alpha virt. eigenvalues -- 0.64141 0.65046 0.67057 0.67431 0.68032 Alpha virt. eigenvalues -- 0.72973 0.74544 0.76449 0.78278 0.82234 Alpha virt. eigenvalues -- 0.90770 0.91968 0.97827 0.97906 0.99828 Alpha virt. eigenvalues -- 1.03912 1.06152 1.07135 1.08595 1.13845 Alpha virt. eigenvalues -- 1.16518 1.16925 1.18244 1.21261 1.21683 Alpha virt. eigenvalues -- 1.22308 1.24646 1.29136 1.30810 1.34096 Alpha virt. eigenvalues -- 1.36922 1.41095 1.48701 1.49768 1.61634 Alpha virt. eigenvalues -- 1.69711 1.73736 1.75513 1.76305 1.77258 Alpha virt. eigenvalues -- 1.82359 1.84432 1.84679 1.86385 1.92188 Alpha virt. eigenvalues -- 1.93520 1.97282 2.00764 2.02372 2.06787 Alpha virt. eigenvalues -- 2.09591 2.11707 2.21575 2.24720 2.25655 Alpha virt. eigenvalues -- 2.27238 2.29897 2.31668 2.41116 2.43337 Alpha virt. eigenvalues -- 2.52818 2.55879 2.59603 2.66634 2.70978 Alpha virt. eigenvalues -- 2.72826 2.79272 2.79705 2.83667 2.92430 Alpha virt. eigenvalues -- 2.96603 3.05333 3.08416 3.15304 3.16459 Alpha virt. eigenvalues -- 3.21794 3.22722 3.29604 3.33727 3.40766 Alpha virt. eigenvalues -- 3.41656 3.48912 3.50911 3.50990 3.52081 Alpha virt. eigenvalues -- 3.52495 3.58620 3.59070 3.61431 3.65018 Alpha virt. eigenvalues -- 3.68586 3.75222 3.85247 4.02307 4.16195 Alpha virt. eigenvalues -- 4.21045 4.21067 4.29003 4.41574 4.64011 Alpha virt. eigenvalues -- 5.06667 5.20253 5.98430 6.19876 6.21286 Alpha virt. eigenvalues -- 6.29205 6.32044 6.36748 6.79482 6.79852 Alpha virt. eigenvalues -- 6.85488 7.08575 7.20786 7.20850 7.57396 Alpha virt. eigenvalues -- 7.57739 7.77846 23.86166 23.88104 24.04077 Alpha virt. eigenvalues -- 24.07899 48.05198 50.01403 289.78211 289.78696 Alpha virt. eigenvalues -- 290.024651020.87626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580796 -0.015483 0.307054 -0.176172 -0.085536 -0.079260 2 C -0.015483 5.241357 -0.015483 0.148611 0.030449 0.027524 3 C 0.307054 -0.015483 5.580796 -0.176172 -0.085536 -0.079260 4 C -0.176172 0.148611 -0.176172 5.461877 0.308642 0.484663 5 Br -0.085536 0.030449 -0.085536 0.308642 34.919624 -0.037049 6 H -0.079260 0.027524 -0.079260 0.484663 -0.037049 0.567602 7 H 0.008873 -0.026502 0.403119 -0.028577 -0.003006 0.004590 8 H 0.014209 -0.044491 0.425367 -0.042982 0.005133 -0.006630 9 O -0.029624 0.345390 -0.029624 -0.023650 -0.000069 0.000785 10 H 0.425367 -0.044491 0.014209 -0.042982 0.005133 -0.006630 11 H 0.403119 -0.026502 0.008873 -0.028577 -0.003006 0.004590 7 8 9 10 11 1 C 0.008873 0.014209 -0.029624 0.425367 0.403119 2 C -0.026502 -0.044491 0.345390 -0.044491 -0.026502 3 C 0.403119 0.425367 -0.029624 0.014209 0.008873 4 C -0.028577 -0.042982 -0.023650 -0.042982 -0.028577 5 Br -0.003006 0.005133 -0.000069 0.005133 -0.003006 6 H 0.004590 -0.006630 0.000785 -0.006630 0.004590 7 H 0.526738 -0.027721 0.002000 -0.000463 -0.000940 8 H -0.027721 0.545654 0.001862 -0.000579 -0.000463 9 O 0.002000 0.001862 8.126690 0.001862 0.002000 10 H -0.000463 -0.000579 0.001862 0.545654 -0.027721 11 H -0.000940 -0.000463 0.002000 -0.027721 0.526738 Mulliken charges: 1 1 C -0.353342 2 C 0.379623 3 C -0.353342 4 C 0.115321 5 Br -0.054777 6 H 0.119076 7 H 0.141889 8 H 0.130642 9 O -0.397623 10 H 0.130642 11 H 0.141889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080811 2 C 0.379623 3 C -0.080811 4 C 0.234397 5 Br -0.054777 9 O -0.397623 APT charges: 1 1 C -0.125181 2 C 0.855691 3 C -0.125181 4 C 0.344183 5 Br -0.281855 6 H -0.038885 7 H 0.049565 8 H 0.006777 9 O -0.741457 10 H 0.006777 11 H 0.049565 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068839 2 C 0.855691 3 C -0.068839 4 C 0.305298 5 Br -0.281855 9 O -0.741457 Electronic spatial extent (au): = 1076.1267 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3177 Y= -0.8520 Z= -0.0000 Tot= 1.5691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7120 YY= -62.8529 ZZ= -46.1535 XY= 4.6580 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1941 YY= -10.9468 ZZ= 5.7526 XY= 4.6580 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9770 YYY= -98.6842 ZZZ= -0.0000 XYY= 11.7143 XXY= -13.4567 XXZ= 0.0000 XZZ= 0.1905 YZZ= -9.3425 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8909 YYYY= -1141.4079 ZZZZ= -176.9048 XXXY= 46.5740 XXXZ= 0.0000 YYYX= 99.6592 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -186.1361 XXZZ= -44.9799 YYZZ= -192.2394 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0467 N-N= 3.783266908800D+02 E-N=-7.447976464225D+03 KE= 2.801101613551D+03 Exact polarizability: 54.546 -2.993 89.953 0.000 -0.000 63.909 Approx polarizability: 85.553 -1.195 127.193 -0.000 0.000 92.707 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001878 0.000027134 0.000028029 2 6 -0.000231438 -0.000085250 -0.000000000 3 6 -0.000001878 0.000027134 -0.000028029 4 6 -0.000015425 0.000022356 -0.000000000 5 35 0.000014454 -0.000058339 0.000000000 6 1 -0.000001421 -0.000000513 0.000000000 7 1 0.000025455 -0.000006017 -0.000034048 8 1 0.000014377 0.000027523 0.000026307 9 8 0.000157921 0.000024465 -0.000000000 10 1 0.000014377 0.000027523 -0.000026307 11 1 0.000025455 -0.000006017 0.000034048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231438 RMS 0.000055260 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2926809142 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000083 0.000053 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214970 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77020159D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.87D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.67D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.30D-08 2.74D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.68D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.49D-13 7.93D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.22D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.48 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14227 -10.28455 -10.25667 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69275 -6.52375 -6.51123 -6.51119 -2.63402 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89016 -0.78731 -0.71365 -0.63187 -0.55738 Alpha occ. eigenvalues -- -0.51773 -0.48563 -0.46494 -0.43483 -0.42241 Alpha occ. eigenvalues -- -0.38976 -0.38599 -0.36396 -0.29782 -0.29437 Alpha occ. eigenvalues -- -0.26907 Alpha virt. eigenvalues -- -0.06066 -0.02116 -0.00580 0.01731 0.02266 Alpha virt. eigenvalues -- 0.02401 0.04576 0.05352 0.05726 0.06140 Alpha virt. eigenvalues -- 0.06800 0.07461 0.08920 0.09354 0.10012 Alpha virt. eigenvalues -- 0.10198 0.11282 0.11573 0.13724 0.14759 Alpha virt. eigenvalues -- 0.15642 0.16717 0.17168 0.17415 0.20923 Alpha virt. eigenvalues -- 0.21146 0.25016 0.25115 0.25904 0.27067 Alpha virt. eigenvalues -- 0.27187 0.28475 0.30236 0.31545 0.32644 Alpha virt. eigenvalues -- 0.33101 0.34441 0.35085 0.36629 0.39052 Alpha virt. eigenvalues -- 0.40122 0.40597 0.42367 0.42524 0.45053 Alpha virt. eigenvalues -- 0.45886 0.49028 0.50980 0.54349 0.54894 Alpha virt. eigenvalues -- 0.56280 0.58167 0.59776 0.61435 0.62740 Alpha virt. eigenvalues -- 0.64131 0.65042 0.67062 0.67424 0.68032 Alpha virt. eigenvalues -- 0.72935 0.74498 0.76423 0.78369 0.82303 Alpha virt. eigenvalues -- 0.90898 0.91932 0.97719 0.97876 0.99879 Alpha virt. eigenvalues -- 1.03972 1.06055 1.07121 1.08586 1.13783 Alpha virt. eigenvalues -- 1.16472 1.17197 1.18254 1.21227 1.21692 Alpha virt. eigenvalues -- 1.22343 1.24719 1.29177 1.30837 1.34067 Alpha virt. eigenvalues -- 1.36975 1.41004 1.48708 1.49750 1.61595 Alpha virt. eigenvalues -- 1.69619 1.73787 1.75687 1.76346 1.77174 Alpha virt. eigenvalues -- 1.82385 1.84425 1.84693 1.86401 1.92161 Alpha virt. eigenvalues -- 1.93516 1.97192 2.00754 2.02345 2.06878 Alpha virt. eigenvalues -- 2.09481 2.11625 2.21562 2.24623 2.25692 Alpha virt. eigenvalues -- 2.27026 2.29914 2.31700 2.41125 2.43482 Alpha virt. eigenvalues -- 2.52953 2.55873 2.59609 2.66614 2.71071 Alpha virt. eigenvalues -- 2.72905 2.79173 2.79803 2.83621 2.92666 Alpha virt. eigenvalues -- 2.96555 3.05260 3.08316 3.15247 3.16384 Alpha virt. eigenvalues -- 3.21706 3.22613 3.29556 3.33711 3.40762 Alpha virt. eigenvalues -- 3.41695 3.48779 3.50862 3.51004 3.52252 Alpha virt. eigenvalues -- 3.52477 3.58662 3.59035 3.61504 3.65001 Alpha virt. eigenvalues -- 3.68493 3.75284 3.85231 4.02228 4.16168 Alpha virt. eigenvalues -- 4.21085 4.21145 4.28967 4.41639 4.64018 Alpha virt. eigenvalues -- 5.06679 5.20269 5.98443 6.19874 6.21284 Alpha virt. eigenvalues -- 6.29202 6.32040 6.36748 6.79489 6.79866 Alpha virt. eigenvalues -- 6.85477 7.08584 7.20780 7.20848 7.57393 Alpha virt. eigenvalues -- 7.57727 7.77814 23.86078 23.88126 24.04141 Alpha virt. eigenvalues -- 24.07878 48.05204 50.01396 289.78208 289.78683 Alpha virt. eigenvalues -- 290.024391020.87635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578077 -0.013036 0.305721 -0.173242 -0.085043 -0.079988 2 C -0.013036 5.239043 -0.013036 0.144324 0.029824 0.028222 3 C 0.305721 -0.013036 5.578077 -0.173242 -0.085043 -0.079988 4 C -0.173242 0.144324 -0.173242 5.458490 0.308272 0.485526 5 Br -0.085043 0.029824 -0.085043 0.308272 34.919911 -0.037139 6 H -0.079988 0.028222 -0.079988 0.485526 -0.037139 0.567832 7 H 0.008416 -0.025663 0.402407 -0.028066 -0.003027 0.004578 8 H 0.014300 -0.045049 0.425679 -0.043072 0.005167 -0.006656 9 O -0.029954 0.346107 -0.029954 -0.023371 -0.000087 0.000779 10 H 0.425679 -0.045049 0.014300 -0.043072 0.005167 -0.006656 11 H 0.402407 -0.025663 0.008416 -0.028066 -0.003027 0.004578 7 8 9 10 11 1 C 0.008416 0.014300 -0.029954 0.425679 0.402407 2 C -0.025663 -0.045049 0.346107 -0.045049 -0.025663 3 C 0.402407 0.425679 -0.029954 0.014300 0.008416 4 C -0.028066 -0.043072 -0.023371 -0.043072 -0.028066 5 Br -0.003027 0.005167 -0.000087 0.005167 -0.003027 6 H 0.004578 -0.006656 0.000779 -0.006656 0.004578 7 H 0.526831 -0.027733 0.001988 -0.000465 -0.000908 8 H -0.027733 0.545725 0.001845 -0.000586 -0.000465 9 O 0.001988 0.001845 8.126555 0.001845 0.001988 10 H -0.000465 -0.000586 0.001845 0.545725 -0.027733 11 H -0.000908 -0.000465 0.001988 -0.027733 0.526831 Mulliken charges: 1 1 C -0.353337 2 C 0.379978 3 C -0.353336 4 C 0.115523 5 Br -0.054975 6 H 0.118913 7 H 0.141641 8 H 0.130845 9 O -0.397739 10 H 0.130845 11 H 0.141641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080850 2 C 0.379978 3 C -0.080850 4 C 0.234436 5 Br -0.054975 9 O -0.397739 APT charges: 1 1 C -0.125169 2 C 0.855627 3 C -0.125169 4 C 0.344096 5 Br -0.281885 6 H -0.038990 7 H 0.049822 8 H 0.006566 9 O -0.741286 10 H 0.006566 11 H 0.049822 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068781 2 C 0.855627 3 C -0.068781 4 C 0.305106 5 Br -0.281885 9 O -0.741286 Electronic spatial extent (au): = 1076.2594 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3158 Y= -0.8520 Z= 0.0000 Tot= 1.5676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7106 YY= -62.8530 ZZ= -46.1516 XY= 4.6509 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1944 YY= -10.9479 ZZ= 5.7535 XY= 4.6509 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9811 YYY= -98.7223 ZZZ= 0.0000 XYY= 11.6894 XXY= -13.4353 XXZ= -0.0000 XZZ= 0.1634 YZZ= -9.3506 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8625 YYYY= -1141.6421 ZZZZ= -177.0382 XXXY= 46.5373 XXXZ= -0.0000 YYYX= 99.5191 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.0743 XXZZ= -44.9776 YYZZ= -192.2589 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0373 N-N= 3.782926809142D+02 E-N=-7.447908639372D+03 KE= 2.801101067172D+03 Exact polarizability: 54.531 -2.961 89.984 0.000 -0.000 63.918 Approx polarizability: 85.504 -1.139 127.249 0.000 -0.000 92.718 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000855 -0.000028115 -0.000021817 2 6 0.000228389 0.000092444 0.000000000 3 6 0.000000855 -0.000028115 0.000021817 4 6 0.000015657 -0.000021686 0.000000000 5 35 -0.000013842 0.000058218 -0.000000000 6 1 0.000001670 0.000000963 -0.000000000 7 1 -0.000019680 0.000008590 0.000036617 8 1 -0.000019020 -0.000029307 -0.000021785 9 8 -0.000156184 -0.000032276 0.000000000 10 1 -0.000019020 -0.000029307 0.000021785 11 1 -0.000019680 0.000008590 -0.000036617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228389 RMS 0.000055040 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097881760 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 -0.000007 Rot= 1.000000 0.000018 -0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214927 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76986518D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.19D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20539 -10.20519 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17172 0.17409 0.20918 Alpha virt. eigenvalues -- 0.21145 0.24995 0.25114 0.25919 0.27072 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64135 0.65045 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97812 0.97852 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21244 1.21686 Alpha virt. eigenvalues -- 1.22326 1.24682 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49761 1.61613 Alpha virt. eigenvalues -- 1.69666 1.73760 1.75601 1.76322 1.77221 Alpha virt. eigenvalues -- 1.82372 1.84428 1.84686 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21569 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29906 2.31685 2.41123 2.43410 Alpha virt. eigenvalues -- 2.52884 2.55877 2.59606 2.66625 2.71026 Alpha virt. eigenvalues -- 2.72866 2.79222 2.79753 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96579 3.05296 3.08367 3.15275 3.16422 Alpha virt. eigenvalues -- 3.21748 3.22667 3.29580 3.33719 3.40764 Alpha virt. eigenvalues -- 3.41676 3.48846 3.50888 3.50995 3.52166 Alpha virt. eigenvalues -- 3.52486 3.58641 3.59053 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75253 3.85239 4.02268 4.16182 Alpha virt. eigenvalues -- 4.21050 4.21121 4.28986 4.41607 4.64015 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98436 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20782 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580315 -0.013484 0.306399 -0.175363 -0.085141 -0.079620 2 C -0.013484 5.240193 -0.015035 0.146481 0.030138 0.027874 3 C 0.306399 -0.015035 5.578556 -0.174085 -0.085443 -0.079629 4 C -0.175363 0.146481 -0.174085 5.460207 0.308458 0.485093 5 Br -0.085141 0.030138 -0.085443 0.308458 34.919769 -0.037094 6 H -0.079620 0.027874 -0.079629 0.485093 -0.037094 0.567717 7 H 0.008660 -0.026119 0.402879 -0.028434 -0.003000 0.004589 8 H 0.014311 -0.044799 0.425601 -0.043081 0.005152 -0.006630 9 O -0.030261 0.345734 -0.029307 -0.023515 -0.000078 0.000782 10 H 0.425448 -0.044742 0.014195 -0.042973 0.005148 -0.006656 11 H 0.402651 -0.026047 0.008629 -0.028208 -0.003034 0.004580 7 8 9 10 11 1 C 0.008660 0.014311 -0.030261 0.425448 0.402651 2 C -0.026119 -0.044799 0.345734 -0.044742 -0.026047 3 C 0.402879 0.425601 -0.029307 0.014195 0.008629 4 C -0.028434 -0.043081 -0.023515 -0.042973 -0.028208 5 Br -0.003000 0.005152 -0.000078 0.005148 -0.003034 6 H 0.004589 -0.006630 0.000782 -0.006656 0.004580 7 H 0.526756 -0.027733 0.002000 -0.000464 -0.000924 8 H -0.027733 0.545636 0.001887 -0.000582 -0.000463 9 O 0.002000 0.001887 8.126632 0.001819 0.001988 10 H -0.000464 -0.000582 0.001819 0.545743 -0.027722 11 H -0.000924 -0.000463 0.001988 -0.027722 0.526813 Mulliken charges: 1 1 C -0.353916 2 C 0.379806 3 C -0.352761 4 C 0.115419 5 Br -0.054876 6 H 0.118994 7 H 0.141790 8 H 0.130702 9 O -0.397682 10 H 0.130785 11 H 0.141738 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081393 2 C 0.379806 3 C -0.080270 4 C 0.234414 5 Br -0.054876 9 O -0.397682 APT charges: 1 1 C -0.125267 2 C 0.855660 3 C -0.125086 4 C 0.344141 5 Br -0.281870 6 H -0.038937 7 H 0.049641 8 H 0.006634 9 O -0.741374 10 H 0.006710 11 H 0.049748 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068809 2 C 0.855660 3 C -0.068811 4 C 0.305203 5 Br -0.281870 9 O -0.741374 Electronic spatial extent (au): = 1076.1930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0026 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= 0.0010 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7531 XY= 4.6544 XZ= 0.0010 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7032 ZZZ= -0.0053 XYY= 11.7019 XXY= -13.4460 XXZ= 0.0045 XZZ= 0.1770 YZZ= -9.3465 YYZ= -0.0091 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8765 YYYY= -1141.5252 ZZZZ= -176.9715 XXXY= 46.5557 XXXZ= 0.0246 YYYX= 99.5893 YYYZ= -0.1069 ZZZX= 0.0031 ZZZY= -0.0990 XXYY= -186.1052 XXZZ= -44.9786 YYZZ= -192.2490 XXYZ= -0.0261 YYXZ= 0.0270 ZZXY= 19.0420 N-N= 3.783097881760D+02 E-N=-7.447942782161D+03 KE= 2.801101371803D+03 Exact polarizability: 54.538 -2.977 89.968 -0.009 0.031 63.914 Approx polarizability: 85.528 -1.167 127.221 -0.014 0.071 92.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061060 -0.000204531 0.000117899 2 6 -0.000001252 0.000002627 0.000142176 3 6 -0.000060415 0.000202994 0.000116895 4 6 0.000000329 0.000000406 -0.000095684 5 35 0.000000347 -0.000000164 0.000064061 6 1 0.000000007 0.000000230 -0.000018117 7 1 -0.000003276 0.000029889 -0.000003597 8 1 -0.000003284 0.000038100 0.000021599 9 8 0.000000076 -0.000001560 -0.000361916 10 1 0.000002594 -0.000038299 0.000020674 11 1 0.000003813 -0.000029692 -0.000003989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361916 RMS 0.000093491 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097881969 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 -0.000000 0.000007 Rot= 1.000000 -0.000018 0.000004 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214927 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76986518D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20539 -10.20519 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36398 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17172 0.17409 0.20918 Alpha virt. eigenvalues -- 0.21145 0.24995 0.25114 0.25919 0.27072 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64135 0.65045 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97812 0.97852 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21244 1.21686 Alpha virt. eigenvalues -- 1.22326 1.24682 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49761 1.61613 Alpha virt. eigenvalues -- 1.69666 1.73760 1.75601 1.76322 1.77221 Alpha virt. eigenvalues -- 1.82372 1.84428 1.84686 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21569 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29906 2.31685 2.41123 2.43410 Alpha virt. eigenvalues -- 2.52884 2.55877 2.59606 2.66625 2.71026 Alpha virt. eigenvalues -- 2.72866 2.79222 2.79753 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96579 3.05296 3.08367 3.15275 3.16422 Alpha virt. eigenvalues -- 3.21748 3.22667 3.29580 3.33719 3.40764 Alpha virt. eigenvalues -- 3.41676 3.48846 3.50888 3.50995 3.52166 Alpha virt. eigenvalues -- 3.52486 3.58641 3.59053 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75253 3.85239 4.02268 4.16182 Alpha virt. eigenvalues -- 4.21050 4.21121 4.28986 4.41607 4.64015 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98436 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20782 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578556 -0.015035 0.306399 -0.174085 -0.085443 -0.079629 2 C -0.015035 5.240193 -0.013484 0.146481 0.030138 0.027874 3 C 0.306399 -0.013484 5.580315 -0.175363 -0.085141 -0.079620 4 C -0.174085 0.146481 -0.175363 5.460207 0.308458 0.485093 5 Br -0.085443 0.030138 -0.085141 0.308458 34.919769 -0.037094 6 H -0.079629 0.027874 -0.079620 0.485093 -0.037094 0.567717 7 H 0.008629 -0.026047 0.402651 -0.028208 -0.003034 0.004580 8 H 0.014195 -0.044742 0.425448 -0.042973 0.005148 -0.006656 9 O -0.029307 0.345734 -0.030261 -0.023515 -0.000078 0.000782 10 H 0.425601 -0.044799 0.014311 -0.043081 0.005152 -0.006630 11 H 0.402879 -0.026119 0.008660 -0.028434 -0.003000 0.004589 7 8 9 10 11 1 C 0.008629 0.014195 -0.029307 0.425601 0.402879 2 C -0.026047 -0.044742 0.345734 -0.044799 -0.026119 3 C 0.402651 0.425448 -0.030261 0.014311 0.008660 4 C -0.028208 -0.042973 -0.023515 -0.043081 -0.028434 5 Br -0.003034 0.005148 -0.000078 0.005152 -0.003000 6 H 0.004580 -0.006656 0.000782 -0.006630 0.004589 7 H 0.526813 -0.027722 0.001988 -0.000463 -0.000924 8 H -0.027722 0.545743 0.001819 -0.000582 -0.000464 9 O 0.001988 0.001819 8.126632 0.001887 0.002000 10 H -0.000463 -0.000582 0.001887 0.545636 -0.027733 11 H -0.000924 -0.000464 0.002000 -0.027733 0.526756 Mulliken charges: 1 1 C -0.352761 2 C 0.379806 3 C -0.353916 4 C 0.115419 5 Br -0.054876 6 H 0.118994 7 H 0.141738 8 H 0.130785 9 O -0.397682 10 H 0.130702 11 H 0.141790 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080270 2 C 0.379806 3 C -0.081393 4 C 0.234414 5 Br -0.054876 9 O -0.397682 APT charges: 1 1 C -0.125086 2 C 0.855660 3 C -0.125267 4 C 0.344141 5 Br -0.281870 6 H -0.038937 7 H 0.049748 8 H 0.006710 9 O -0.741374 10 H 0.006634 11 H 0.049641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068811 2 C 0.855660 3 C -0.068809 4 C 0.305203 5 Br -0.281870 9 O -0.741374 Electronic spatial extent (au): = 1076.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0026 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= -0.0010 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7531 XY= 4.6544 XZ= -0.0010 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7032 ZZZ= 0.0053 XYY= 11.7019 XXY= -13.4460 XXZ= -0.0045 XZZ= 0.1770 YZZ= -9.3465 YYZ= 0.0091 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8765 YYYY= -1141.5252 ZZZZ= -176.9715 XXXY= 46.5557 XXXZ= -0.0246 YYYX= 99.5893 YYYZ= 0.1069 ZZZX= -0.0031 ZZZY= 0.0990 XXYY= -186.1052 XXZZ= -44.9786 YYZZ= -192.2490 XXYZ= 0.0261 YYXZ= -0.0270 ZZXY= 19.0420 N-N= 3.783097881969D+02 E-N=-7.447942782204D+03 KE= 2.801101371804D+03 Exact polarizability: 54.538 -2.977 89.968 0.009 -0.031 63.914 Approx polarizability: 85.528 -1.167 127.221 0.014 -0.071 92.712 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060415 0.000202994 -0.000116895 2 6 -0.000001252 0.000002627 -0.000142176 3 6 0.000061060 -0.000204531 -0.000117899 4 6 0.000000329 0.000000406 0.000095684 5 35 0.000000347 -0.000000164 -0.000064061 6 1 0.000000007 0.000000230 0.000018117 7 1 0.000003813 -0.000029692 0.000003989 8 1 0.000002594 -0.000038299 -0.000020674 9 8 0.000000076 -0.000001560 0.000361916 10 1 -0.000003284 0.000038100 -0.000021599 11 1 -0.000003276 0.000029889 0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361916 RMS 0.000093491 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2360490564 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000002 0.000010 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000013 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214915 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76742736D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.51D+01 3.85D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.87D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.04D-05 8.57D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.35D-08 2.74D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.75D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.49D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.23D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.50 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81971 -62.47410 -56.29389 -56.28998 -56.28997 Alpha occ. eigenvalues -- -19.14232 -10.28462 -10.25683 -10.20536 -10.20534 Alpha occ. eigenvalues -- -8.69269 -6.52369 -6.51118 -6.51113 -2.63396 Alpha occ. eigenvalues -- -2.63039 -2.63033 -2.62039 -2.62038 -1.07538 Alpha occ. eigenvalues -- -0.89017 -0.78712 -0.71362 -0.63200 -0.55741 Alpha occ. eigenvalues -- -0.51777 -0.48561 -0.46491 -0.43479 -0.42257 Alpha occ. eigenvalues -- -0.38970 -0.38592 -0.36392 -0.29781 -0.29440 Alpha occ. eigenvalues -- -0.26909 Alpha virt. eigenvalues -- -0.06076 -0.02127 -0.00584 0.01727 0.02263 Alpha virt. eigenvalues -- 0.02401 0.04576 0.05356 0.05727 0.06142 Alpha virt. eigenvalues -- 0.06792 0.07460 0.08918 0.09349 0.10011 Alpha virt. eigenvalues -- 0.10197 0.11272 0.11568 0.13720 0.14752 Alpha virt. eigenvalues -- 0.15640 0.16713 0.17172 0.17405 0.20909 Alpha virt. eigenvalues -- 0.21149 0.25004 0.25101 0.25911 0.27065 Alpha virt. eigenvalues -- 0.27168 0.28486 0.30234 0.31540 0.32654 Alpha virt. eigenvalues -- 0.33112 0.34405 0.35089 0.36614 0.39053 Alpha virt. eigenvalues -- 0.40118 0.40595 0.42363 0.42503 0.45039 Alpha virt. eigenvalues -- 0.45894 0.49004 0.50977 0.54359 0.54875 Alpha virt. eigenvalues -- 0.56276 0.58163 0.59792 0.61432 0.62724 Alpha virt. eigenvalues -- 0.64136 0.65012 0.67056 0.67420 0.68018 Alpha virt. eigenvalues -- 0.72942 0.74495 0.76423 0.78344 0.82267 Alpha virt. eigenvalues -- 0.90840 0.91915 0.97844 0.97879 0.99831 Alpha virt. eigenvalues -- 1.03863 1.06073 1.07087 1.08596 1.13804 Alpha virt. eigenvalues -- 1.16506 1.17074 1.18252 1.21263 1.21700 Alpha virt. eigenvalues -- 1.22339 1.24686 1.29157 1.30796 1.34064 Alpha virt. eigenvalues -- 1.36944 1.41087 1.48698 1.49779 1.61611 Alpha virt. eigenvalues -- 1.69591 1.73742 1.75607 1.76321 1.77214 Alpha virt. eigenvalues -- 1.82378 1.84460 1.84699 1.86400 1.92175 Alpha virt. eigenvalues -- 1.93459 1.97290 2.00741 2.02343 2.06809 Alpha virt. eigenvalues -- 2.09540 2.11604 2.21557 2.24640 2.25661 Alpha virt. eigenvalues -- 2.27181 2.29897 2.31673 2.41092 2.43342 Alpha virt. eigenvalues -- 2.52917 2.55836 2.59634 2.66605 2.71039 Alpha virt. eigenvalues -- 2.72867 2.79250 2.79706 2.83633 2.92521 Alpha virt. eigenvalues -- 2.96521 3.05305 3.08300 3.15295 3.16400 Alpha virt. eigenvalues -- 3.21726 3.22689 3.29593 3.33701 3.40736 Alpha virt. eigenvalues -- 3.41647 3.48794 3.50880 3.50960 3.52147 Alpha virt. eigenvalues -- 3.52491 3.58654 3.59056 3.61436 3.65014 Alpha virt. eigenvalues -- 3.68541 3.75220 3.85226 4.02233 4.16199 Alpha virt. eigenvalues -- 4.21091 4.21097 4.28928 4.41564 4.64009 Alpha virt. eigenvalues -- 5.06675 5.20272 5.98427 6.19881 6.21281 Alpha virt. eigenvalues -- 6.29171 6.32004 6.36723 6.79477 6.79849 Alpha virt. eigenvalues -- 6.85439 7.08582 7.20777 7.20855 7.57386 Alpha virt. eigenvalues -- 7.57724 7.77802 23.86124 23.88134 24.04064 Alpha virt. eigenvalues -- 24.07851 48.05187 50.01398 289.78198 289.78678 Alpha virt. eigenvalues -- 290.024051020.87611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576093 -0.012436 0.303861 -0.172536 -0.085025 -0.079019 2 C -0.012436 5.238694 -0.012436 0.145201 0.029866 0.027589 3 C 0.303861 -0.012436 5.576093 -0.172536 -0.085025 -0.079019 4 C -0.172536 0.145201 -0.172536 5.458925 0.308244 0.484360 5 Br -0.085025 0.029866 -0.085025 0.308244 34.920508 -0.036917 6 H -0.079019 0.027589 -0.079019 0.484360 -0.036917 0.567141 7 H 0.008768 -0.026140 0.402906 -0.028489 -0.003069 0.004570 8 H 0.014215 -0.044758 0.425456 -0.042932 0.005152 -0.006578 9 O -0.029243 0.345331 -0.029243 -0.024054 -0.000086 0.000784 10 H 0.425456 -0.044758 0.014215 -0.042932 0.005152 -0.006578 11 H 0.402906 -0.026140 0.008768 -0.028489 -0.003069 0.004570 7 8 9 10 11 1 C 0.008768 0.014215 -0.029243 0.425456 0.402906 2 C -0.026140 -0.044758 0.345331 -0.044758 -0.026140 3 C 0.402906 0.425456 -0.029243 0.014215 0.008768 4 C -0.028489 -0.042932 -0.024054 -0.042932 -0.028489 5 Br -0.003069 0.005152 -0.000086 0.005152 -0.003069 6 H 0.004570 -0.006578 0.000784 -0.006578 0.004570 7 H 0.526730 -0.027702 0.001985 -0.000462 -0.000937 8 H -0.027702 0.545574 0.001861 -0.000582 -0.000462 9 O 0.001985 0.001861 8.126529 0.001861 0.001985 10 H -0.000462 -0.000582 0.001861 0.545574 -0.027702 11 H -0.000937 -0.000462 0.001985 -0.027702 0.526730 Mulliken charges: 1 1 C -0.353040 2 C 0.379986 3 C -0.353040 4 C 0.115240 5 Br -0.055730 6 H 0.119098 7 H 0.141841 8 H 0.130756 9 O -0.397709 10 H 0.130756 11 H 0.141841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080443 2 C 0.379986 3 C -0.080443 4 C 0.234338 5 Br -0.055730 9 O -0.397709 APT charges: 1 1 C -0.125251 2 C 0.855570 3 C -0.125251 4 C 0.344747 5 Br -0.282546 6 H -0.038841 7 H 0.049829 8 H 0.006633 9 O -0.741350 10 H 0.006633 11 H 0.049829 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068790 2 C 0.855570 3 C -0.068790 4 C 0.305906 5 Br -0.282546 9 O -0.741350 Electronic spatial extent (au): = 1076.4668 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3162 Y= -0.8491 Z= 0.0000 Tot= 1.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7093 YY= -62.8608 ZZ= -46.1543 XY= 4.6569 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1988 YY= -10.9527 ZZ= 5.7538 XY= 4.6569 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9800 YYY= -98.7051 ZZZ= 0.0000 XYY= 11.6881 XXY= -13.4524 XXZ= -0.0000 XZZ= 0.1789 YZZ= -9.3405 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9342 YYYY= -1141.9236 ZZZZ= -176.9141 XXXY= 46.5551 XXXZ= -0.0000 YYYX= 99.6154 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.1668 XXZZ= -45.0073 YYZZ= -192.2719 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0533 N-N= 3.782360490564D+02 E-N=-7.447794141933D+03 KE= 2.801098708744D+03 Exact polarizability: 54.544 -2.967 90.031 0.000 -0.000 63.919 Approx polarizability: 85.550 -1.124 127.348 0.000 -0.000 92.726 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002606 -0.000029936 0.000042049 2 6 0.000149695 -0.000035829 -0.000000000 3 6 -0.000002606 -0.000029936 -0.000042049 4 6 -0.000394465 -0.000186250 0.000000000 5 35 0.000230143 0.000381772 -0.000000000 6 1 -0.000032675 -0.000008136 0.000000000 7 1 0.000000197 0.000034644 -0.000031745 8 1 0.000031500 -0.000015235 0.000020957 9 8 -0.000010879 -0.000130505 0.000000000 10 1 0.000031500 -0.000015235 -0.000020957 11 1 0.000000197 0.000034644 0.000031745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394465 RMS 0.000116003 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3835540126 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000002 -0.000010 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214915 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77229776D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.48D+01 3.80D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.75D+01 9.47D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.81D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.19D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.95D-05 8.54D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.21D-08 2.71D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.52D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.46D-13 7.89D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.17D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.81980 -62.47419 -56.29398 -56.29008 -56.29006 Alpha occ. eigenvalues -- -19.14224 -10.28453 -10.25648 -10.20524 -10.20522 Alpha occ. eigenvalues -- -8.69280 -6.52380 -6.51129 -6.51124 -2.63407 Alpha occ. eigenvalues -- -2.63050 -2.63044 -2.62050 -2.62049 -1.07539 Alpha occ. eigenvalues -- -0.89028 -0.78755 -0.71365 -0.63177 -0.55737 Alpha occ. eigenvalues -- -0.51775 -0.48560 -0.46491 -0.43484 -0.42242 Alpha occ. eigenvalues -- -0.38985 -0.38601 -0.36403 -0.29784 -0.29434 Alpha occ. eigenvalues -- -0.26904 Alpha virt. eigenvalues -- -0.06045 -0.02096 -0.00584 0.01737 0.02268 Alpha virt. eigenvalues -- 0.02396 0.04577 0.05352 0.05726 0.06136 Alpha virt. eigenvalues -- 0.06809 0.07464 0.08927 0.09358 0.10021 Alpha virt. eigenvalues -- 0.10201 0.11277 0.11581 0.13719 0.14756 Alpha virt. eigenvalues -- 0.15651 0.16714 0.17171 0.17414 0.20926 Alpha virt. eigenvalues -- 0.21142 0.25009 0.25104 0.25926 0.27081 Alpha virt. eigenvalues -- 0.27194 0.28480 0.30222 0.31550 0.32653 Alpha virt. eigenvalues -- 0.33107 0.34450 0.35098 0.36656 0.39058 Alpha virt. eigenvalues -- 0.40135 0.40582 0.42386 0.42553 0.45039 Alpha virt. eigenvalues -- 0.45890 0.49010 0.50967 0.54366 0.54870 Alpha virt. eigenvalues -- 0.56299 0.58173 0.59783 0.61454 0.62782 Alpha virt. eigenvalues -- 0.64137 0.65076 0.67065 0.67435 0.68046 Alpha virt. eigenvalues -- 0.72965 0.74547 0.76450 0.78303 0.82269 Alpha virt. eigenvalues -- 0.90830 0.91985 0.97779 0.97825 0.99876 Alpha virt. eigenvalues -- 1.04020 1.06135 1.07169 1.08585 1.13825 Alpha virt. eigenvalues -- 1.16485 1.17048 1.18246 1.21225 1.21674 Alpha virt. eigenvalues -- 1.22312 1.24679 1.29154 1.30852 1.34099 Alpha virt. eigenvalues -- 1.36953 1.41011 1.48713 1.49740 1.61615 Alpha virt. eigenvalues -- 1.69742 1.73781 1.75595 1.76328 1.77220 Alpha virt. eigenvalues -- 1.82365 1.84397 1.84672 1.86387 1.92174 Alpha virt. eigenvalues -- 1.93578 1.97183 2.00777 2.02375 2.06859 Alpha virt. eigenvalues -- 2.09533 2.11728 2.21581 2.24704 2.25686 Alpha virt. eigenvalues -- 2.27081 2.29913 2.31696 2.41153 2.43477 Alpha virt. eigenvalues -- 2.52855 2.55917 2.59579 2.66643 2.71011 Alpha virt. eigenvalues -- 2.72863 2.79195 2.79799 2.83655 2.92575 Alpha virt. eigenvalues -- 2.96636 3.05289 3.08431 3.15255 3.16443 Alpha virt. eigenvalues -- 3.21773 3.22645 3.29566 3.33738 3.40793 Alpha virt. eigenvalues -- 3.41704 3.48899 3.50897 3.51033 3.52183 Alpha virt. eigenvalues -- 3.52481 3.58628 3.59049 3.61498 3.65004 Alpha virt. eigenvalues -- 3.68538 3.75287 3.85252 4.02304 4.16165 Alpha virt. eigenvalues -- 4.21062 4.21093 4.29043 4.41650 4.64021 Alpha virt. eigenvalues -- 5.06670 5.20252 5.98447 6.19869 6.21289 Alpha virt. eigenvalues -- 6.29237 6.32080 6.36773 6.79494 6.79869 Alpha virt. eigenvalues -- 6.85526 7.08576 7.20788 7.20844 7.57403 Alpha virt. eigenvalues -- 7.57742 7.77857 23.86120 23.88096 24.04157 Alpha virt. eigenvalues -- 24.07927 48.05215 50.01403 289.78221 289.78700 Alpha virt. eigenvalues -- 290.024991020.87650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.582767 -0.016071 0.308937 -0.176902 -0.085556 -0.080235 2 C -0.016071 5.241676 -0.016071 0.147744 0.030407 0.028162 3 C 0.308937 -0.016071 5.582767 -0.176902 -0.085556 -0.080235 4 C -0.176902 0.147744 -0.176902 5.461478 0.308669 0.485832 5 Br -0.085556 0.030407 -0.085556 0.308669 34.919033 -0.037270 6 H -0.080235 0.028162 -0.080235 0.485832 -0.037270 0.568293 7 H 0.008520 -0.026025 0.402622 -0.028153 -0.002964 0.004599 8 H 0.014292 -0.044784 0.425592 -0.043120 0.005148 -0.006709 9 O -0.030330 0.346146 -0.030330 -0.022969 -0.000070 0.000780 10 H 0.425592 -0.044784 0.014292 -0.043120 0.005148 -0.006709 11 H 0.402622 -0.026025 0.008520 -0.028153 -0.002964 0.004599 7 8 9 10 11 1 C 0.008520 0.014292 -0.030330 0.425592 0.402622 2 C -0.026025 -0.044784 0.346146 -0.044784 -0.026025 3 C 0.402622 0.425592 -0.030330 0.014292 0.008520 4 C -0.028153 -0.043120 -0.022969 -0.043120 -0.028153 5 Br -0.002964 0.005148 -0.000070 0.005148 -0.002964 6 H 0.004599 -0.006709 0.000780 -0.006709 0.004599 7 H 0.526839 -0.027752 0.002004 -0.000465 -0.000911 8 H -0.027752 0.545807 0.001845 -0.000583 -0.000465 9 O 0.002004 0.001845 8.126729 0.001845 0.002004 10 H -0.000465 -0.000583 0.001845 0.545807 -0.027752 11 H -0.000911 -0.000465 0.002004 -0.027752 0.526839 Mulliken charges: 1 1 C -0.353636 2 C 0.379625 3 C -0.353636 4 C 0.115596 5 Br -0.054024 6 H 0.118893 7 H 0.141688 8 H 0.130730 9 O -0.397655 10 H 0.130730 11 H 0.141688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081217 2 C 0.379625 3 C -0.081217 4 C 0.234489 5 Br -0.054024 9 O -0.397655 APT charges: 1 1 C -0.125102 2 C 0.855756 3 C -0.125102 4 C 0.343532 5 Br -0.281193 6 H -0.039033 7 H 0.049559 8 H 0.006711 9 O -0.741398 10 H 0.006711 11 H 0.049559 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068832 2 C 0.855756 3 C -0.068832 4 C 0.304499 5 Br -0.281193 9 O -0.741398 Electronic spatial extent (au): = 1075.9192 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3173 Y= -0.8548 Z= -0.0000 Tot= 1.5704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7133 YY= -62.8450 ZZ= -46.1508 XY= 4.6519 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1898 YY= -10.9419 ZZ= 5.7522 XY= 4.6519 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9782 YYY= -98.7009 ZZZ= -0.0000 XYY= 11.7156 XXY= -13.4395 XXZ= 0.0000 XZZ= 0.1750 YZZ= -9.3524 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8189 YYYY= -1141.1256 ZZZZ= -177.0293 XXXY= 46.5561 XXXZ= 0.0000 YYYX= 99.5627 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -186.0435 XXZZ= -44.9500 YYZZ= -192.2260 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0306 N-N= 3.783835540126D+02 E-N=-7.448091464879D+03 KE= 2.801104025184D+03 Exact polarizability: 54.532 -2.987 89.906 0.000 -0.000 63.908 Approx polarizability: 85.507 -1.211 127.094 -0.000 0.000 92.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001575 0.000029652 -0.000038399 2 6 -0.000149281 0.000035561 0.000000000 3 6 0.000001575 0.000029652 0.000038399 4 6 0.000394478 0.000191023 -0.000000000 5 35 -0.000230192 -0.000385882 0.000000000 6 1 0.000032885 0.000008883 -0.000000000 7 1 0.000003175 -0.000033293 0.000033196 8 1 -0.000033669 0.000014019 -0.000018947 9 8 0.000009949 0.000129660 -0.000000000 10 1 -0.000033669 0.000014019 0.000018947 11 1 0.000003175 -0.000033293 -0.000033196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394478 RMS 0.000116534 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3096977994 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 -0.000000 -0.000034 Rot= 1.000000 -0.000017 0.000146 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214796 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76983368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.27D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.62D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11574 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17171 0.17409 0.20916 Alpha virt. eigenvalues -- 0.21146 0.25006 0.25103 0.25918 0.27071 Alpha virt. eigenvalues -- 0.27182 0.28484 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40125 0.40589 0.42373 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61445 0.62752 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78323 0.82267 Alpha virt. eigenvalues -- 0.90832 0.91953 0.97755 0.97909 0.99853 Alpha virt. eigenvalues -- 1.03943 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16494 1.17061 1.18249 1.21244 1.21685 Alpha virt. eigenvalues -- 1.22328 1.24682 1.29156 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48703 1.49760 1.61614 Alpha virt. eigenvalues -- 1.69666 1.73762 1.75601 1.76321 1.77221 Alpha virt. eigenvalues -- 1.82371 1.84428 1.84686 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00758 2.02359 2.06833 Alpha virt. eigenvalues -- 2.09535 2.11665 2.21568 2.24672 2.25673 Alpha virt. eigenvalues -- 2.27130 2.29906 2.31683 2.41119 2.43410 Alpha virt. eigenvalues -- 2.52885 2.55878 2.59606 2.66625 2.71025 Alpha virt. eigenvalues -- 2.72866 2.79222 2.79752 2.83644 2.92546 Alpha virt. eigenvalues -- 2.96579 3.05298 3.08365 3.15273 3.16426 Alpha virt. eigenvalues -- 3.21748 3.22670 3.29580 3.33721 3.40763 Alpha virt. eigenvalues -- 3.41677 3.48847 3.50879 3.51003 3.52166 Alpha virt. eigenvalues -- 3.52488 3.58634 3.59060 3.61469 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75254 3.85239 4.02268 4.16181 Alpha virt. eigenvalues -- 4.21041 4.21127 4.28987 4.41605 4.64012 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04105 Alpha virt. eigenvalues -- 24.07890 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577816 -0.013104 0.306321 -0.174210 -0.085082 -0.079925 2 C -0.013104 5.240134 -0.015283 0.146422 0.030137 0.027871 3 C 0.306321 -0.015283 5.580958 -0.175109 -0.085500 -0.079317 4 C -0.174210 0.146422 -0.175109 5.460139 0.308459 0.485090 5 Br -0.085082 0.030137 -0.085500 0.308459 34.919771 -0.037095 6 H -0.079925 0.027871 -0.079317 0.485090 -0.037095 0.567718 7 H 0.008544 -0.025945 0.402708 -0.027995 -0.003020 0.004557 8 H 0.014195 -0.044828 0.425340 -0.043014 0.005220 -0.006739 9 O -0.029917 0.345742 -0.029663 -0.023510 -0.000078 0.000782 10 H 0.425693 -0.044707 0.014311 -0.043035 0.005081 -0.006549 11 H 0.402812 -0.026221 0.008748 -0.028649 -0.003014 0.004611 7 8 9 10 11 1 C 0.008544 0.014195 -0.029917 0.425693 0.402812 2 C -0.025945 -0.044828 0.345742 -0.044707 -0.026221 3 C 0.402708 0.425340 -0.029663 0.014311 0.008748 4 C -0.027995 -0.043014 -0.023510 -0.043035 -0.028649 5 Br -0.003020 0.005220 -0.000078 0.005081 -0.003014 6 H 0.004557 -0.006739 0.000782 -0.006549 0.004611 7 H 0.526687 -0.027736 0.002055 -0.000460 -0.000924 8 H -0.027736 0.545918 0.001812 -0.000582 -0.000467 9 O 0.002055 0.001812 8.126629 0.001895 0.001933 10 H -0.000460 -0.000582 0.001895 0.545462 -0.027716 11 H -0.000924 -0.000467 0.001933 -0.027716 0.526882 Mulliken charges: 1 1 C -0.353145 2 C 0.379784 3 C -0.353514 4 C 0.115413 5 Br -0.054878 6 H 0.118995 7 H 0.141529 8 H 0.130882 9 O -0.397681 10 H 0.130609 11 H 0.142005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080531 2 C 0.379784 3 C -0.081103 4 C 0.234408 5 Br -0.054878 9 O -0.397681 APT charges: 1 1 C -0.125355 2 C 0.855677 3 C -0.125009 4 C 0.344150 5 Br -0.281874 6 H -0.038939 7 H 0.049654 8 H 0.006627 9 O -0.741380 10 H 0.006718 11 H 0.049731 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068906 2 C 0.855677 3 C -0.068728 4 C 0.305211 5 Br -0.281874 9 O -0.741380 Electronic spatial extent (au): = 1076.1932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0006 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7114 YY= -62.8530 ZZ= -46.1525 XY= 4.6544 XZ= -0.0005 YZ= 0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9474 ZZ= 5.7531 XY= 4.6544 XZ= -0.0005 YZ= 0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9791 YYY= -98.7034 ZZZ= 0.0167 XYY= 11.7019 XXY= -13.4460 XXZ= -0.0044 XZZ= 0.1769 YZZ= -9.3464 YYZ= -0.0050 XYZ= -0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8768 YYYY= -1141.5258 ZZZZ= -176.9710 XXXY= 46.5557 XXXZ= -0.0471 YYYX= 99.5892 YYYZ= -0.0471 ZZZX= 0.0580 ZZZY= 0.0249 XXYY= -186.1053 XXZZ= -44.9789 YYZZ= -192.2491 XXYZ= -0.0125 YYXZ= -0.0364 ZZXY= 19.0419 N-N= 3.783096977994D+02 E-N=-7.447942564344D+03 KE= 2.801101325800D+03 Exact polarizability: 54.538 -2.977 89.969 -0.002 0.007 63.914 Approx polarizability: 85.529 -1.167 127.221 -0.010 0.017 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298754 -0.000236247 -0.000006690 2 6 -0.000001138 0.000002292 -0.000007584 3 6 0.000297768 0.000234701 -0.000014506 4 6 0.000000983 -0.000000689 -0.000077231 5 35 0.000000321 -0.000000502 0.000070345 6 1 -0.000000524 -0.000000021 0.000038503 7 1 -0.000042436 0.000027383 0.000125460 8 1 -0.000061296 -0.000040808 -0.000094444 9 8 -0.000000445 -0.000000489 -0.000052886 10 1 0.000053539 0.000037675 -0.000102142 11 1 0.000051980 -0.000023295 0.000121174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298754 RMS 0.000105832 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3096978004 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 0.000034 Rot= 1.000000 0.000017 -0.000146 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214796 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76983368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.27D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20530 -10.20528 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38597 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11574 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17171 0.17409 0.20916 Alpha virt. eigenvalues -- 0.21146 0.25006 0.25103 0.25918 0.27071 Alpha virt. eigenvalues -- 0.27182 0.28484 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40125 0.40589 0.42373 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61445 0.62752 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78323 0.82267 Alpha virt. eigenvalues -- 0.90832 0.91953 0.97755 0.97909 0.99853 Alpha virt. eigenvalues -- 1.03943 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16494 1.17061 1.18249 1.21244 1.21685 Alpha virt. eigenvalues -- 1.22328 1.24682 1.29156 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48703 1.49760 1.61614 Alpha virt. eigenvalues -- 1.69666 1.73762 1.75601 1.76321 1.77221 Alpha virt. eigenvalues -- 1.82371 1.84428 1.84686 1.86393 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00758 2.02359 2.06833 Alpha virt. eigenvalues -- 2.09535 2.11665 2.21568 2.24672 2.25673 Alpha virt. eigenvalues -- 2.27130 2.29906 2.31683 2.41119 2.43410 Alpha virt. eigenvalues -- 2.52885 2.55878 2.59606 2.66625 2.71025 Alpha virt. eigenvalues -- 2.72866 2.79222 2.79752 2.83644 2.92546 Alpha virt. eigenvalues -- 2.96579 3.05298 3.08365 3.15273 3.16426 Alpha virt. eigenvalues -- 3.21748 3.22670 3.29580 3.33721 3.40763 Alpha virt. eigenvalues -- 3.41677 3.48847 3.50879 3.51003 3.52166 Alpha virt. eigenvalues -- 3.52488 3.58634 3.59060 3.61469 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75254 3.85239 4.02268 4.16181 Alpha virt. eigenvalues -- 4.21041 4.21127 4.28987 4.41605 4.64012 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04105 Alpha virt. eigenvalues -- 24.07890 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580958 -0.015283 0.306321 -0.175109 -0.085500 -0.079317 2 C -0.015283 5.240134 -0.013104 0.146422 0.030137 0.027871 3 C 0.306321 -0.013104 5.577816 -0.174210 -0.085082 -0.079925 4 C -0.175109 0.146422 -0.174210 5.460139 0.308459 0.485090 5 Br -0.085500 0.030137 -0.085082 0.308459 34.919771 -0.037095 6 H -0.079317 0.027871 -0.079925 0.485090 -0.037095 0.567718 7 H 0.008748 -0.026221 0.402812 -0.028649 -0.003014 0.004611 8 H 0.014311 -0.044707 0.425693 -0.043035 0.005081 -0.006549 9 O -0.029663 0.345742 -0.029917 -0.023510 -0.000078 0.000782 10 H 0.425340 -0.044828 0.014195 -0.043014 0.005220 -0.006739 11 H 0.402708 -0.025945 0.008544 -0.027995 -0.003020 0.004557 7 8 9 10 11 1 C 0.008748 0.014311 -0.029663 0.425340 0.402708 2 C -0.026221 -0.044707 0.345742 -0.044828 -0.025945 3 C 0.402812 0.425693 -0.029917 0.014195 0.008544 4 C -0.028649 -0.043035 -0.023510 -0.043014 -0.027995 5 Br -0.003014 0.005081 -0.000078 0.005220 -0.003020 6 H 0.004611 -0.006549 0.000782 -0.006739 0.004557 7 H 0.526882 -0.027716 0.001933 -0.000467 -0.000924 8 H -0.027716 0.545462 0.001895 -0.000582 -0.000460 9 O 0.001933 0.001895 8.126629 0.001812 0.002055 10 H -0.000467 -0.000582 0.001812 0.545918 -0.027736 11 H -0.000924 -0.000460 0.002055 -0.027736 0.526687 Mulliken charges: 1 1 C -0.353514 2 C 0.379784 3 C -0.353145 4 C 0.115413 5 Br -0.054878 6 H 0.118995 7 H 0.142005 8 H 0.130609 9 O -0.397681 10 H 0.130882 11 H 0.141529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081103 2 C 0.379784 3 C -0.080531 4 C 0.234408 5 Br -0.054878 9 O -0.397681 APT charges: 1 1 C -0.125009 2 C 0.855677 3 C -0.125355 4 C 0.344150 5 Br -0.281874 6 H -0.038939 7 H 0.049731 8 H 0.006718 9 O -0.741380 10 H 0.006627 11 H 0.049654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068728 2 C 0.855677 3 C -0.068906 4 C 0.305211 5 Br -0.281874 9 O -0.741380 Electronic spatial extent (au): = 1076.1932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0006 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7114 YY= -62.8530 ZZ= -46.1525 XY= 4.6544 XZ= 0.0005 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9474 ZZ= 5.7531 XY= 4.6544 XZ= 0.0005 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9791 YYY= -98.7034 ZZZ= -0.0167 XYY= 11.7019 XXY= -13.4460 XXZ= 0.0044 XZZ= 0.1769 YZZ= -9.3464 YYZ= 0.0050 XYZ= 0.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8768 YYYY= -1141.5258 ZZZZ= -176.9710 XXXY= 46.5557 XXXZ= 0.0471 YYYX= 99.5892 YYYZ= 0.0471 ZZZX= -0.0580 ZZZY= -0.0249 XXYY= -186.1053 XXZZ= -44.9789 YYZZ= -192.2491 XXYZ= 0.0125 YYXZ= 0.0364 ZZXY= 19.0419 N-N= 3.783096978004D+02 E-N=-7.447942564347D+03 KE= 2.801101325801D+03 Exact polarizability: 54.538 -2.977 89.969 0.002 -0.007 63.914 Approx polarizability: 85.529 -1.167 127.221 0.010 -0.017 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297768 0.000234701 0.000014506 2 6 -0.000001138 0.000002292 0.000007584 3 6 -0.000298754 -0.000236247 0.000006690 4 6 0.000000983 -0.000000689 0.000077231 5 35 0.000000321 -0.000000502 -0.000070345 6 1 -0.000000524 -0.000000021 -0.000038503 7 1 0.000051980 -0.000023295 -0.000121174 8 1 0.000053539 0.000037675 0.000102142 9 8 -0.000000445 -0.000000489 0.000052886 10 1 -0.000061296 -0.000040809 0.000094444 11 1 -0.000042436 0.000027382 -0.000125460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298754 RMS 0.000105832 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3055649868 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000045 -0.000112 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214751 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77128036D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.98D-05 8.53D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.26D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.60D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.46D-13 7.86D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.48 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81979 -62.47418 -56.29397 -56.29007 -56.29005 Alpha occ. eigenvalues -- -19.14250 -10.28482 -10.25650 -10.20534 -10.20533 Alpha occ. eigenvalues -- -8.69279 -6.52378 -6.51127 -6.51123 -2.63406 Alpha occ. eigenvalues -- -2.63049 -2.63043 -2.62048 -2.62047 -1.07531 Alpha occ. eigenvalues -- -0.89011 -0.78739 -0.71347 -0.63186 -0.55733 Alpha occ. eigenvalues -- -0.51771 -0.48565 -0.46477 -0.43475 -0.42254 Alpha occ. eigenvalues -- -0.38969 -0.38619 -0.36401 -0.29781 -0.29440 Alpha occ. eigenvalues -- -0.26907 Alpha virt. eigenvalues -- -0.06056 -0.02109 -0.00584 0.01733 0.02265 Alpha virt. eigenvalues -- 0.02395 0.04577 0.05354 0.05726 0.06140 Alpha virt. eigenvalues -- 0.06805 0.07454 0.08921 0.09355 0.10016 Alpha virt. eigenvalues -- 0.10198 0.11281 0.11572 0.13718 0.14755 Alpha virt. eigenvalues -- 0.15640 0.16714 0.17167 0.17410 0.20917 Alpha virt. eigenvalues -- 0.21144 0.24994 0.25084 0.25920 0.27070 Alpha virt. eigenvalues -- 0.27155 0.28486 0.30227 0.31541 0.32640 Alpha virt. eigenvalues -- 0.33110 0.34431 0.35095 0.36639 0.39054 Alpha virt. eigenvalues -- 0.40130 0.40566 0.42373 0.42511 0.45016 Alpha virt. eigenvalues -- 0.45889 0.49022 0.50959 0.54368 0.54869 Alpha virt. eigenvalues -- 0.56287 0.58173 0.59784 0.61435 0.62737 Alpha virt. eigenvalues -- 0.64141 0.65037 0.67064 0.67438 0.68041 Alpha virt. eigenvalues -- 0.72975 0.74488 0.76421 0.78329 0.82247 Alpha virt. eigenvalues -- 0.90843 0.91933 0.97782 0.97831 0.99863 Alpha virt. eigenvalues -- 1.03973 1.06069 1.07148 1.08594 1.13801 Alpha virt. eigenvalues -- 1.16496 1.17054 1.18234 1.21221 1.21692 Alpha virt. eigenvalues -- 1.22317 1.24669 1.29149 1.30828 1.34066 Alpha virt. eigenvalues -- 1.36949 1.41027 1.48694 1.49769 1.61562 Alpha virt. eigenvalues -- 1.69645 1.73743 1.75577 1.76289 1.77212 Alpha virt. eigenvalues -- 1.82362 1.84429 1.84693 1.86392 1.92176 Alpha virt. eigenvalues -- 1.93541 1.97206 2.00787 2.02364 2.06816 Alpha virt. eigenvalues -- 2.09523 2.11617 2.21563 2.24648 2.25663 Alpha virt. eigenvalues -- 2.27120 2.29901 2.31706 2.41050 2.43411 Alpha virt. eigenvalues -- 2.52795 2.55838 2.59604 2.66647 2.71041 Alpha virt. eigenvalues -- 2.72881 2.79205 2.79741 2.83592 2.92431 Alpha virt. eigenvalues -- 2.96586 3.05281 3.08271 3.15230 3.16450 Alpha virt. eigenvalues -- 3.21748 3.22650 3.29651 3.33793 3.40707 Alpha virt. eigenvalues -- 3.41649 3.48849 3.50866 3.51012 3.52145 Alpha virt. eigenvalues -- 3.52506 3.58621 3.59000 3.61530 3.65042 Alpha virt. eigenvalues -- 3.68532 3.75310 3.85236 4.02171 4.16149 Alpha virt. eigenvalues -- 4.20972 4.21062 4.28942 4.41462 4.64027 Alpha virt. eigenvalues -- 5.06649 5.20210 5.98306 6.19874 6.21283 Alpha virt. eigenvalues -- 6.29215 6.32054 6.36767 6.79455 6.79830 Alpha virt. eigenvalues -- 6.85521 7.08547 7.20761 7.20790 7.57394 Alpha virt. eigenvalues -- 7.57732 7.77846 23.86151 23.88047 24.04034 Alpha virt. eigenvalues -- 24.07777 48.05225 50.01334 289.78211 289.78690 Alpha virt. eigenvalues -- 290.024741020.87662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580102 -0.015598 0.306934 -0.175579 -0.085443 -0.079461 2 C -0.015598 5.241823 -0.015598 0.148299 0.030018 0.027686 3 C 0.306934 -0.015598 5.580102 -0.175579 -0.085443 -0.079461 4 C -0.175579 0.148299 -0.175579 5.461156 0.308762 0.484940 5 Br -0.085443 0.030018 -0.085443 0.308762 34.919585 -0.037226 6 H -0.079461 0.027686 -0.079461 0.484940 -0.037226 0.567956 7 H 0.008728 -0.026047 0.402839 -0.028495 -0.003015 0.004595 8 H 0.014416 -0.044715 0.425428 -0.043203 0.005159 -0.006672 9 O -0.029014 0.345448 -0.029014 -0.024075 -0.000080 0.000773 10 H 0.425428 -0.044715 0.014416 -0.043203 0.005159 -0.006672 11 H 0.402839 -0.026047 0.008728 -0.028495 -0.003015 0.004595 7 8 9 10 11 1 C 0.008728 0.014416 -0.029014 0.425428 0.402839 2 C -0.026047 -0.044715 0.345448 -0.044715 -0.026047 3 C 0.402839 0.425428 -0.029014 0.014416 0.008728 4 C -0.028495 -0.043203 -0.024075 -0.043203 -0.028495 5 Br -0.003015 0.005159 -0.000080 0.005159 -0.003015 6 H 0.004595 -0.006672 0.000773 -0.006672 0.004595 7 H 0.526828 -0.027730 0.001994 -0.000465 -0.000925 8 H -0.027730 0.545828 0.001863 -0.000586 -0.000465 9 O 0.001994 0.001863 8.125682 0.001863 0.001994 10 H -0.000465 -0.000586 0.001863 0.545828 -0.027730 11 H -0.000925 -0.000465 0.001994 -0.027730 0.526828 Mulliken charges: 1 1 C -0.353352 2 C 0.379446 3 C -0.353352 4 C 0.115470 5 Br -0.054461 6 H 0.118947 7 H 0.141692 8 H 0.130677 9 O -0.397435 10 H 0.130677 11 H 0.141692 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080983 2 C 0.379446 3 C -0.080983 4 C 0.234416 5 Br -0.054461 9 O -0.397435 APT charges: 1 1 C -0.124607 2 C 0.855907 3 C -0.124607 4 C 0.343154 5 Br -0.281358 6 H -0.038970 7 H 0.049536 8 H 0.006450 9 O -0.741491 10 H 0.006450 11 H 0.049536 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068621 2 C 0.855907 3 C -0.068621 4 C 0.304183 5 Br -0.281358 9 O -0.741491 Electronic spatial extent (au): = 1076.3477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3169 Y= -0.8554 Z= -0.0000 Tot= 1.5703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7143 YY= -62.8531 ZZ= -46.1608 XY= 4.6501 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1951 YY= -10.9437 ZZ= 5.7486 XY= 4.6501 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9817 YYY= -98.6991 ZZZ= -0.0000 XYY= 11.6922 XXY= -13.4502 XXZ= -0.0000 XZZ= 0.1787 YZZ= -9.3686 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9151 YYYY= -1141.7456 ZZZZ= -176.9912 XXXY= 46.6102 XXXZ= -0.0000 YYYX= 99.6313 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.1470 XXZZ= -44.9819 YYZZ= -192.3216 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0574 N-N= 3.783055649868D+02 E-N=-7.447930512624D+03 KE= 2.801098310912D+03 Exact polarizability: 54.542 -2.988 89.967 0.000 -0.000 63.921 Approx polarizability: 85.536 -1.194 127.217 0.000 -0.000 92.727 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129808 0.000395274 0.000112117 2 6 0.000280499 -0.000404344 0.000000000 3 6 -0.000129808 0.000395274 -0.000112117 4 6 0.000011765 0.000345964 0.000000000 5 35 -0.000095171 -0.000244191 -0.000000000 6 1 0.000001438 0.000039336 -0.000000000 7 1 -0.000030962 0.000052430 0.000012497 8 1 -0.000035706 0.000065442 -0.000015189 9 8 0.000194421 -0.000763056 0.000000000 10 1 -0.000035706 0.000065442 0.000015189 11 1 -0.000030962 0.000052430 -0.000012497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763056 RMS 0.000209105 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3142162465 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000045 0.000112 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214751 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76841778D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.02D-05 8.58D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.30D-08 2.74D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.67D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.80D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81973 -62.47411 -56.29390 -56.29000 -56.28998 Alpha occ. eigenvalues -- -19.14206 -10.28432 -10.25681 -10.20525 -10.20523 Alpha occ. eigenvalues -- -8.69271 -6.52370 -6.51119 -6.51114 -2.63397 Alpha occ. eigenvalues -- -2.63041 -2.63035 -2.62040 -2.62039 -1.07546 Alpha occ. eigenvalues -- -0.89034 -0.78727 -0.71380 -0.63191 -0.55745 Alpha occ. eigenvalues -- -0.51781 -0.48556 -0.46505 -0.43489 -0.42245 Alpha occ. eigenvalues -- -0.38987 -0.38574 -0.36394 -0.29784 -0.29434 Alpha occ. eigenvalues -- -0.26905 Alpha virt. eigenvalues -- -0.06065 -0.02114 -0.00583 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02402 0.04576 0.05354 0.05727 0.06137 Alpha virt. eigenvalues -- 0.06796 0.07470 0.08924 0.09352 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11269 0.11577 0.13722 0.14753 Alpha virt. eigenvalues -- 0.15651 0.16713 0.17177 0.17408 0.20918 Alpha virt. eigenvalues -- 0.21146 0.25019 0.25121 0.25917 0.27076 Alpha virt. eigenvalues -- 0.27208 0.28480 0.30229 0.31549 0.32666 Alpha virt. eigenvalues -- 0.33109 0.34424 0.35091 0.36631 0.39057 Alpha virt. eigenvalues -- 0.40122 0.40611 0.42375 0.42544 0.45063 Alpha virt. eigenvalues -- 0.45896 0.48993 0.50985 0.54357 0.54875 Alpha virt. eigenvalues -- 0.56288 0.58162 0.59791 0.61452 0.62768 Alpha virt. eigenvalues -- 0.64131 0.65051 0.67057 0.67417 0.68023 Alpha virt. eigenvalues -- 0.72933 0.74554 0.76452 0.78318 0.82288 Alpha virt. eigenvalues -- 0.90827 0.91967 0.97840 0.97872 0.99845 Alpha virt. eigenvalues -- 1.03911 1.06139 1.07108 1.08587 1.13828 Alpha virt. eigenvalues -- 1.16495 1.17068 1.18265 1.21266 1.21683 Alpha virt. eigenvalues -- 1.22335 1.24696 1.29162 1.30821 1.34096 Alpha virt. eigenvalues -- 1.36948 1.41072 1.48717 1.49750 1.61664 Alpha virt. eigenvalues -- 1.69687 1.73780 1.75624 1.76362 1.77223 Alpha virt. eigenvalues -- 1.82381 1.84428 1.84679 1.86395 1.92172 Alpha virt. eigenvalues -- 1.93497 1.97267 2.00731 2.02353 2.06850 Alpha virt. eigenvalues -- 2.09549 2.11715 2.21575 2.24696 2.25686 Alpha virt. eigenvalues -- 2.27143 2.29910 2.31663 2.41194 2.43410 Alpha virt. eigenvalues -- 2.52975 2.55916 2.59608 2.66603 2.71010 Alpha virt. eigenvalues -- 2.72850 2.79240 2.79763 2.83696 2.92665 Alpha virt. eigenvalues -- 2.96571 3.05313 3.08461 3.15319 3.16394 Alpha virt. eigenvalues -- 3.21752 3.22683 3.29508 3.33645 3.40823 Alpha virt. eigenvalues -- 3.41702 3.48844 3.50907 3.50979 3.52189 Alpha virt. eigenvalues -- 3.52470 3.58660 3.59106 3.61406 3.64974 Alpha virt. eigenvalues -- 3.68549 3.75197 3.85242 4.02366 4.16215 Alpha virt. eigenvalues -- 4.21091 4.21219 4.29024 4.41759 4.64003 Alpha virt. eigenvalues -- 5.06697 5.20314 5.98568 6.19876 6.21287 Alpha virt. eigenvalues -- 6.29193 6.32030 6.36729 6.79516 6.79888 Alpha virt. eigenvalues -- 6.85444 7.08612 7.20805 7.20909 7.57394 Alpha virt. eigenvalues -- 7.57735 7.77814 23.86093 23.88184 24.04188 Alpha virt. eigenvalues -- 24.08002 48.05177 50.01467 289.78208 289.78689 Alpha virt. eigenvalues -- 290.024301020.87600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578750 -0.012910 0.305854 -0.173858 -0.085145 -0.079787 2 C -0.012910 5.238564 -0.012910 0.144650 0.030262 0.028062 3 C 0.305854 -0.012910 5.578750 -0.173858 -0.085145 -0.079787 4 C -0.173858 0.144650 -0.173858 5.459255 0.308159 0.485246 5 Br -0.085145 0.030262 -0.085145 0.308159 34.919953 -0.036962 6 H -0.079787 0.028062 -0.079787 0.485246 -0.036962 0.567478 7 H 0.008561 -0.026118 0.402690 -0.028148 -0.003019 0.004574 8 H 0.014090 -0.044827 0.425622 -0.042851 0.005141 -0.006615 9 O -0.030556 0.346022 -0.030556 -0.022953 -0.000077 0.000791 10 H 0.425622 -0.044827 0.014090 -0.042851 0.005141 -0.006615 11 H 0.402690 -0.026118 0.008561 -0.028148 -0.003019 0.004574 7 8 9 10 11 1 C 0.008561 0.014090 -0.030556 0.425622 0.402690 2 C -0.026118 -0.044827 0.346022 -0.044827 -0.026118 3 C 0.402690 0.425622 -0.030556 0.014090 0.008561 4 C -0.028148 -0.042851 -0.022953 -0.042851 -0.028148 5 Br -0.003019 0.005141 -0.000077 0.005141 -0.003019 6 H 0.004574 -0.006615 0.000791 -0.006615 0.004574 7 H 0.526742 -0.027725 0.001994 -0.000462 -0.000923 8 H -0.027725 0.545553 0.001844 -0.000579 -0.000462 9 O 0.001994 0.001844 8.127580 0.001844 0.001994 10 H -0.000462 -0.000579 0.001844 0.545553 -0.027725 11 H -0.000923 -0.000462 0.001994 -0.027725 0.526742 Mulliken charges: 1 1 C -0.353311 2 C 0.380151 3 C -0.353311 4 C 0.115358 5 Br -0.055290 6 H 0.119043 7 H 0.141835 8 H 0.130809 9 O -0.397927 10 H 0.130809 11 H 0.141835 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080667 2 C 0.380151 3 C -0.080667 4 C 0.234400 5 Br -0.055290 9 O -0.397927 APT charges: 1 1 C -0.125749 2 C 0.855420 3 C -0.125749 4 C 0.345128 5 Br -0.282382 6 H -0.038904 7 H 0.049853 8 H 0.006894 9 O -0.741260 10 H 0.006894 11 H 0.049853 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069001 2 C 0.855420 3 C -0.069001 4 C 0.306224 5 Br -0.282382 9 O -0.741260 Electronic spatial extent (au): = 1076.0383 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3166 Y= -0.8485 Z= 0.0000 Tot= 1.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7083 YY= -62.8526 ZZ= -46.1443 XY= 4.6588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1935 YY= -10.9509 ZZ= 5.7574 XY= 4.6588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9763 YYY= -98.7069 ZZZ= 0.0000 XYY= 11.7115 XXY= -13.4417 XXZ= 0.0000 XZZ= 0.1752 YZZ= -9.3242 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8379 YYYY= -1141.3030 ZZZZ= -176.9517 XXXY= 46.5010 XXXZ= -0.0000 YYYX= 99.5470 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.0632 XXZZ= -44.9754 YYZZ= -192.1761 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0266 N-N= 3.783142162465D+02 E-N=-7.447955479347D+03 KE= 2.801104467309D+03 Exact polarizability: 54.534 -2.966 89.970 0.000 -0.000 63.906 Approx polarizability: 85.521 -1.140 127.224 -0.000 0.000 92.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130549 -0.000397923 -0.000108019 2 6 -0.000281729 0.000408083 -0.000000000 3 6 0.000130549 -0.000397923 0.000108019 4 6 -0.000010533 -0.000345992 -0.000000000 5 35 0.000095454 0.000242817 0.000000000 6 1 -0.000001168 -0.000038668 -0.000000000 7 1 0.000031334 -0.000052479 -0.000012292 8 1 0.000035209 -0.000065223 0.000015716 9 8 -0.000196208 0.000765009 -0.000000000 10 1 0.000035209 -0.000065223 -0.000015717 11 1 0.000031334 -0.000052479 0.000012292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765009 RMS 0.000209790 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2359830155 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000037 -0.000040 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214606 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76770511D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.50D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.47D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.03D-05 8.62D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.33D-08 2.74D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.71D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.49D-13 7.93D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.19D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.50 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81961 -62.47400 -56.29379 -56.28988 -56.28987 Alpha occ. eigenvalues -- -19.14246 -10.28486 -10.25667 -10.20538 -10.20536 Alpha occ. eigenvalues -- -8.69259 -6.52359 -6.51108 -6.51103 -2.63385 Alpha occ. eigenvalues -- -2.63029 -2.63023 -2.62029 -2.62028 -1.07557 Alpha occ. eigenvalues -- -0.89011 -0.78698 -0.71370 -0.63171 -0.55753 Alpha occ. eigenvalues -- -0.51771 -0.48561 -0.46489 -0.43492 -0.42239 Alpha occ. eigenvalues -- -0.39010 -0.38573 -0.36390 -0.29786 -0.29428 Alpha occ. eigenvalues -- -0.26910 Alpha virt. eigenvalues -- -0.06080 -0.02121 -0.00587 0.01734 0.02265 Alpha virt. eigenvalues -- 0.02394 0.04576 0.05358 0.05728 0.06138 Alpha virt. eigenvalues -- 0.06796 0.07446 0.08926 0.09353 0.10018 Alpha virt. eigenvalues -- 0.10197 0.11273 0.11573 0.13719 0.14754 Alpha virt. eigenvalues -- 0.15640 0.16709 0.17163 0.17441 0.20928 Alpha virt. eigenvalues -- 0.21128 0.24982 0.25097 0.25910 0.27080 Alpha virt. eigenvalues -- 0.27157 0.28467 0.30229 0.31532 0.32652 Alpha virt. eigenvalues -- 0.33114 0.34428 0.35089 0.36635 0.39054 Alpha virt. eigenvalues -- 0.40127 0.40571 0.42370 0.42538 0.45047 Alpha virt. eigenvalues -- 0.45877 0.48974 0.50953 0.54362 0.54875 Alpha virt. eigenvalues -- 0.56298 0.58135 0.59761 0.61424 0.62768 Alpha virt. eigenvalues -- 0.64131 0.65055 0.67049 0.67405 0.68025 Alpha virt. eigenvalues -- 0.72968 0.74529 0.76451 0.78300 0.82220 Alpha virt. eigenvalues -- 0.90829 0.91989 0.97768 0.97813 0.99829 Alpha virt. eigenvalues -- 1.03992 1.06092 1.07116 1.08578 1.13831 Alpha virt. eigenvalues -- 1.16437 1.17028 1.18223 1.21208 1.21683 Alpha virt. eigenvalues -- 1.22311 1.24659 1.29108 1.30804 1.34031 Alpha virt. eigenvalues -- 1.36994 1.41053 1.48702 1.49715 1.61563 Alpha virt. eigenvalues -- 1.69710 1.73744 1.75580 1.76293 1.77216 Alpha virt. eigenvalues -- 1.82374 1.84424 1.84689 1.86412 1.92170 Alpha virt. eigenvalues -- 1.93481 1.97227 2.00733 2.02375 2.06807 Alpha virt. eigenvalues -- 2.09494 2.11685 2.21558 2.24655 2.25639 Alpha virt. eigenvalues -- 2.27064 2.29881 2.31663 2.41073 2.43389 Alpha virt. eigenvalues -- 2.52783 2.55931 2.59591 2.66633 2.71035 Alpha virt. eigenvalues -- 2.72858 2.79146 2.79775 2.83626 2.92503 Alpha virt. eigenvalues -- 2.96636 3.05167 3.08282 3.15203 3.16525 Alpha virt. eigenvalues -- 3.21756 3.22662 3.29647 3.33821 3.40792 Alpha virt. eigenvalues -- 3.41613 3.48769 3.50894 3.50970 3.52066 Alpha virt. eigenvalues -- 3.52422 3.58598 3.58971 3.61488 3.64980 Alpha virt. eigenvalues -- 3.68421 3.75326 3.85281 4.02278 4.16141 Alpha virt. eigenvalues -- 4.20991 4.21045 4.28875 4.41477 4.64024 Alpha virt. eigenvalues -- 5.06650 5.20205 5.98411 6.19888 6.21295 Alpha virt. eigenvalues -- 6.29212 6.32027 6.36735 6.79458 6.79832 Alpha virt. eigenvalues -- 6.85457 7.08537 7.20770 7.20801 7.57409 Alpha virt. eigenvalues -- 7.57739 7.77778 23.86097 23.88001 24.04108 Alpha virt. eigenvalues -- 24.07923 48.05190 50.01374 289.78222 289.78692 Alpha virt. eigenvalues -- 290.023931020.87613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575309 -0.010505 0.304401 -0.172057 -0.085568 -0.079837 2 C -0.010505 5.236928 -0.010505 0.141978 0.030503 0.027906 3 C 0.304401 -0.010505 5.575309 -0.172057 -0.085568 -0.079837 4 C -0.172057 0.141978 -0.172057 5.457871 0.308451 0.485331 5 Br -0.085568 0.030503 -0.085568 0.308451 34.920873 -0.036852 6 H -0.079837 0.027906 -0.079837 0.485331 -0.036852 0.567791 7 H 0.008374 -0.025790 0.402596 -0.028030 -0.003019 0.004592 8 H 0.014141 -0.044513 0.425479 -0.042971 0.005149 -0.006677 9 O -0.030633 0.346842 -0.030633 -0.022867 -0.000086 0.000792 10 H 0.425479 -0.044513 0.014141 -0.042971 0.005149 -0.006677 11 H 0.402596 -0.025790 0.008374 -0.028030 -0.003019 0.004592 7 8 9 10 11 1 C 0.008374 0.014141 -0.030633 0.425479 0.402596 2 C -0.025790 -0.044513 0.346842 -0.044513 -0.025790 3 C 0.402596 0.425479 -0.030633 0.014141 0.008374 4 C -0.028030 -0.042971 -0.022867 -0.042971 -0.028030 5 Br -0.003019 0.005149 -0.000086 0.005149 -0.003019 6 H 0.004592 -0.006677 0.000792 -0.006677 0.004592 7 H 0.526708 -0.027788 0.002006 -0.000461 -0.000908 8 H -0.027788 0.545674 0.001844 -0.000577 -0.000461 9 O 0.002006 0.001844 8.125991 0.001844 0.002006 10 H -0.000461 -0.000577 0.001844 0.545674 -0.027788 11 H -0.000908 -0.000461 0.002006 -0.027788 0.526708 Mulliken charges: 1 1 C -0.351702 2 C 0.377460 3 C -0.351702 4 C 0.115351 5 Br -0.056013 6 H 0.118877 7 H 0.141719 8 H 0.130700 9 O -0.397108 10 H 0.130700 11 H 0.141719 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079283 2 C 0.377460 3 C -0.079283 4 C 0.234228 5 Br -0.056013 9 O -0.397108 APT charges: 1 1 C -0.125788 2 C 0.856479 3 C -0.125788 4 C 0.345655 5 Br -0.283064 6 H -0.039021 7 H 0.049776 8 H 0.006764 9 O -0.741554 10 H 0.006764 11 H 0.049776 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069247 2 C 0.856479 3 C -0.069247 4 C 0.306634 5 Br -0.283064 9 O -0.741554 Electronic spatial extent (au): = 1076.3101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8412 Z= -0.0000 Tot= 1.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7137 YY= -62.8475 ZZ= -46.1424 XY= 4.6553 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1876 YY= -10.9463 ZZ= 5.7588 XY= 4.6553 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9725 YYY= -98.6039 ZZZ= 0.0000 XYY= 11.6809 XXY= -13.4311 XXZ= -0.0000 XZZ= 0.1793 YZZ= -9.3374 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8760 YYYY= -1141.2481 ZZZZ= -177.1194 XXXY= 46.5265 XXXZ= -0.0000 YYYX= 99.4786 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.0865 XXZZ= -45.0001 YYZZ= -192.2945 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0339 N-N= 3.782359830155D+02 E-N=-7.447796045650D+03 KE= 2.801098100239D+03 Exact polarizability: 54.549 -2.972 90.016 0.000 -0.000 63.933 Approx polarizability: 85.548 -1.154 127.335 0.000 -0.000 92.757 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087085 0.000319626 -0.000732189 2 6 -0.000109146 -0.000113886 0.000000000 3 6 -0.000087085 0.000319626 0.000732189 4 6 0.000200471 -0.000994987 -0.000000000 5 35 0.000167525 0.000277542 -0.000000000 6 1 0.000015626 -0.000110435 -0.000000000 7 1 -0.000020666 0.000054829 0.000060978 8 1 -0.000049218 0.000094754 0.000056824 9 8 0.000039463 0.000003347 0.000000000 10 1 -0.000049218 0.000094754 -0.000056824 11 1 -0.000020666 0.000054829 -0.000060978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994987 RMS 0.000275759 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3837528304 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000037 0.000040 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214604 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77192916D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.48D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.75D+01 9.50D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.96D-05 8.49D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.23D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.56D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.45D-13 7.73D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.17D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.81990 -62.47429 -56.29409 -56.29018 -56.29016 Alpha occ. eigenvalues -- -19.14210 -10.28428 -10.25664 -10.20522 -10.20520 Alpha occ. eigenvalues -- -8.69290 -6.52390 -6.51138 -6.51134 -2.63417 Alpha occ. eigenvalues -- -2.63060 -2.63054 -2.62060 -2.62058 -1.07521 Alpha occ. eigenvalues -- -0.89034 -0.78769 -0.71357 -0.63206 -0.55725 Alpha occ. eigenvalues -- -0.51781 -0.48560 -0.46494 -0.43472 -0.42260 Alpha occ. eigenvalues -- -0.38946 -0.38621 -0.36405 -0.29779 -0.29447 Alpha occ. eigenvalues -- -0.26902 Alpha virt. eigenvalues -- -0.06041 -0.02102 -0.00581 0.01731 0.02266 Alpha virt. eigenvalues -- 0.02403 0.04577 0.05350 0.05725 0.06140 Alpha virt. eigenvalues -- 0.06804 0.07478 0.08920 0.09354 0.10014 Alpha virt. eigenvalues -- 0.10201 0.11277 0.11576 0.13721 0.14754 Alpha virt. eigenvalues -- 0.15651 0.16717 0.17180 0.17377 0.20907 Alpha virt. eigenvalues -- 0.21162 0.25030 0.25109 0.25926 0.27066 Alpha virt. eigenvalues -- 0.27206 0.28499 0.30227 0.31558 0.32654 Alpha virt. eigenvalues -- 0.33105 0.34427 0.35097 0.36634 0.39057 Alpha virt. eigenvalues -- 0.40125 0.40607 0.42378 0.42518 0.45032 Alpha virt. eigenvalues -- 0.45907 0.49040 0.50991 0.54364 0.54869 Alpha virt. eigenvalues -- 0.56277 0.58201 0.59814 0.61462 0.62737 Alpha virt. eigenvalues -- 0.64141 0.65033 0.67071 0.67450 0.68040 Alpha virt. eigenvalues -- 0.72940 0.74513 0.76421 0.78347 0.82316 Alpha virt. eigenvalues -- 0.90841 0.91911 0.97855 0.97890 0.99878 Alpha virt. eigenvalues -- 1.03891 1.06116 1.07141 1.08604 1.13799 Alpha virt. eigenvalues -- 1.16553 1.17094 1.18276 1.21277 1.21691 Alpha virt. eigenvalues -- 1.22343 1.24705 1.29203 1.30845 1.34132 Alpha virt. eigenvalues -- 1.36903 1.41045 1.48709 1.49805 1.61663 Alpha virt. eigenvalues -- 1.69622 1.73779 1.75621 1.76358 1.77219 Alpha virt. eigenvalues -- 1.82369 1.84433 1.84683 1.86375 1.92179 Alpha virt. eigenvalues -- 1.93557 1.97246 2.00786 2.02343 2.06860 Alpha virt. eigenvalues -- 2.09579 2.11648 2.21581 2.24688 2.25710 Alpha virt. eigenvalues -- 2.27199 2.29930 2.31706 2.41172 2.43430 Alpha virt. eigenvalues -- 2.52988 2.55823 2.59623 2.66615 2.71015 Alpha virt. eigenvalues -- 2.72872 2.79300 2.79728 2.83661 2.92592 Alpha virt. eigenvalues -- 2.96521 3.05427 3.08452 3.15346 3.16318 Alpha virt. eigenvalues -- 3.21743 3.22672 3.29513 3.33616 3.40738 Alpha virt. eigenvalues -- 3.41738 3.48924 3.50875 3.51022 3.52270 Alpha virt. eigenvalues -- 3.52551 3.58683 3.59133 3.61447 3.65038 Alpha virt. eigenvalues -- 3.68659 3.75181 3.85196 4.02260 4.16224 Alpha virt. eigenvalues -- 4.21108 4.21200 4.29087 4.41747 4.64004 Alpha virt. eigenvalues -- 5.06696 5.20319 5.98462 6.19863 6.21275 Alpha virt. eigenvalues -- 6.29195 6.32057 6.36761 6.79513 6.79887 Alpha virt. eigenvalues -- 6.85508 7.08621 7.20795 7.20898 7.57380 Alpha virt. eigenvalues -- 7.57727 7.77882 23.86138 23.88239 24.04114 Alpha virt. eigenvalues -- 24.07855 48.05212 50.01428 289.78196 289.78687 Alpha virt. eigenvalues -- 290.025121020.87648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.583545 -0.018027 0.308393 -0.177374 -0.085018 -0.079410 2 C -0.018027 5.243518 -0.018027 0.150971 0.029775 0.027840 3 C 0.308393 -0.018027 5.583545 -0.177374 -0.085018 -0.079410 4 C -0.177374 0.150971 -0.177374 5.462537 0.308464 0.484853 5 Br -0.085018 0.029775 -0.085018 0.308464 34.918670 -0.037335 6 H -0.079410 0.027840 -0.079410 0.484853 -0.037335 0.567642 7 H 0.008918 -0.026380 0.402936 -0.028615 -0.003015 0.004577 8 H 0.014366 -0.045029 0.425570 -0.043082 0.005152 -0.006609 9 O -0.028927 0.344614 -0.028927 -0.024163 -0.000071 0.000772 10 H 0.425570 -0.045029 0.014366 -0.043082 0.005152 -0.006609 11 H 0.402936 -0.026380 0.008918 -0.028615 -0.003015 0.004577 7 8 9 10 11 1 C 0.008918 0.014366 -0.028927 0.425570 0.402936 2 C -0.026380 -0.045029 0.344614 -0.045029 -0.026380 3 C 0.402936 0.425570 -0.028927 0.014366 0.008918 4 C -0.028615 -0.043082 -0.024163 -0.043082 -0.028615 5 Br -0.003015 0.005152 -0.000071 0.005152 -0.003015 6 H 0.004577 -0.006609 0.000772 -0.006609 0.004577 7 H 0.526861 -0.027666 0.001982 -0.000467 -0.000940 8 H -0.027666 0.545705 0.001862 -0.000588 -0.000467 9 O 0.001982 0.001862 8.127268 0.001862 0.001982 10 H -0.000467 -0.000588 0.001862 0.545705 -0.027666 11 H -0.000940 -0.000467 0.001982 -0.027666 0.526861 Mulliken charges: 1 1 C -0.354972 2 C 0.382156 3 C -0.354972 4 C 0.115479 5 Br -0.053740 6 H 0.119113 7 H 0.141809 8 H 0.130787 9 O -0.398256 10 H 0.130787 11 H 0.141809 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082376 2 C 0.382156 3 C -0.082376 4 C 0.234592 5 Br -0.053740 9 O -0.398256 APT charges: 1 1 C -0.124568 2 C 0.854844 3 C -0.124568 4 C 0.342633 5 Br -0.280680 6 H -0.038852 7 H 0.049613 8 H 0.006579 9 O -0.741194 10 H 0.006579 11 H 0.049613 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068376 2 C 0.854844 3 C -0.068376 4 C 0.303782 5 Br -0.280680 9 O -0.741194 Electronic spatial extent (au): = 1076.0759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8626 Z= 0.0000 Tot= 1.5741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7089 YY= -62.8582 ZZ= -46.1626 XY= 4.6536 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2010 YY= -10.9483 ZZ= 5.7473 XY= 4.6536 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9856 YYY= -98.8019 ZZZ= -0.0000 XYY= 11.7228 XXY= -13.4609 XXZ= 0.0000 XZZ= 0.1747 YZZ= -9.3556 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8770 YYYY= -1141.8009 ZZZZ= -176.8237 XXXY= 46.5847 XXXZ= 0.0000 YYYX= 99.6996 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.1237 XXZZ= -44.9571 YYZZ= -192.2036 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0501 N-N= 3.783837528304D+02 E-N=-7.448089846136D+03 KE= 2.801104678144D+03 Exact polarizability: 54.528 -2.982 89.922 0.000 -0.000 63.895 Approx polarizability: 85.508 -1.181 127.107 -0.000 0.000 92.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088324 -0.000322131 0.000738304 2 6 0.000107229 0.000119141 -0.000000000 3 6 0.000088324 -0.000322131 -0.000738304 4 6 -0.000198494 0.000997997 0.000000000 5 35 -0.000168183 -0.000280787 -0.000000000 6 1 -0.000015352 0.000111590 0.000000000 7 1 0.000020709 -0.000055122 -0.000060940 8 1 0.000048622 -0.000095108 -0.000056208 9 8 -0.000040511 -0.000003219 -0.000000000 10 1 0.000048622 -0.000095108 0.000056208 11 1 0.000020709 -0.000055122 0.000060940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997997 RMS 0.000277400 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098253434 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 -0.000000 -0.000028 Rot= 1.000000 0.000005 -0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214520 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76898659D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.81D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.19D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20545 -10.20513 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71364 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38980 -0.38594 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07461 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17166 0.17415 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25005 0.25103 0.25918 0.27073 Alpha virt. eigenvalues -- 0.27181 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42373 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56288 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97811 0.97853 0.99851 Alpha virt. eigenvalues -- 1.03943 1.06104 1.07129 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17061 1.18249 1.21243 1.21688 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73762 1.75601 1.76324 1.77219 Alpha virt. eigenvalues -- 1.82371 1.84426 1.84689 1.86393 1.92173 Alpha virt. eigenvalues -- 1.93519 1.97238 2.00760 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11665 2.21569 2.24671 2.25675 Alpha virt. eigenvalues -- 2.27131 2.29905 2.31684 2.41120 2.43411 Alpha virt. eigenvalues -- 2.52886 2.55876 2.59606 2.66625 2.71025 Alpha virt. eigenvalues -- 2.72867 2.79221 2.79753 2.83645 2.92548 Alpha virt. eigenvalues -- 2.96578 3.05298 3.08365 3.15274 3.16422 Alpha virt. eigenvalues -- 3.21743 3.22674 3.29579 3.33720 3.40764 Alpha virt. eigenvalues -- 3.41676 3.48846 3.50859 3.51018 3.52165 Alpha virt. eigenvalues -- 3.52495 3.58641 3.59053 3.61467 3.65010 Alpha virt. eigenvalues -- 3.68539 3.75255 3.85239 4.02268 4.16181 Alpha virt. eigenvalues -- 4.21073 4.21097 4.28987 4.41608 4.64017 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86123 23.88114 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579477 -0.014759 0.306402 -0.174749 -0.085316 -0.079381 2 C -0.014759 5.240190 -0.013760 0.146481 0.030142 0.027873 3 C 0.306402 -0.013760 5.579410 -0.174712 -0.085282 -0.079867 4 C -0.174749 0.146481 -0.174712 5.460221 0.308466 0.485092 5 Br -0.085316 0.030142 -0.085282 0.308466 34.919771 -0.037094 6 H -0.079381 0.027873 -0.079867 0.485092 -0.037094 0.567717 7 H 0.008717 -0.026270 0.402951 -0.028346 -0.003100 0.004607 8 H 0.014311 -0.044661 0.425712 -0.043343 0.005146 -0.006752 9 O -0.029826 0.345738 -0.029741 -0.023515 -0.000078 0.000782 10 H 0.425330 -0.044877 0.014195 -0.042709 0.005155 -0.006536 11 H 0.402577 -0.025895 0.008572 -0.028296 -0.002933 0.004561 7 8 9 10 11 1 C 0.008717 0.014311 -0.029826 0.425330 0.402577 2 C -0.026270 -0.044661 0.345738 -0.044877 -0.025895 3 C 0.402951 0.425712 -0.029741 0.014195 0.008572 4 C -0.028346 -0.043343 -0.023515 -0.042709 -0.028296 5 Br -0.003100 0.005146 -0.000078 0.005155 -0.002933 6 H 0.004607 -0.006752 0.000782 -0.006536 0.004561 7 H 0.526892 -0.027765 0.001983 -0.000463 -0.000924 8 H -0.027765 0.545959 0.001844 -0.000582 -0.000464 9 O 0.001983 0.001844 8.126626 0.001862 0.002005 10 H -0.000463 -0.000582 0.001862 0.545423 -0.027688 11 H -0.000924 -0.000464 0.002005 -0.027688 0.526678 Mulliken charges: 1 1 C -0.352783 2 C 0.379799 3 C -0.353880 4 C 0.115410 5 Br -0.054876 6 H 0.118996 7 H 0.141720 8 H 0.130596 9 O -0.397681 10 H 0.130891 11 H 0.141808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080084 2 C 0.379799 3 C -0.081564 4 C 0.234406 5 Br -0.054876 9 O -0.397681 APT charges: 1 1 C -0.124729 2 C 0.855670 3 C -0.125643 4 C 0.344158 5 Br -0.281877 6 H -0.038938 7 H 0.049692 8 H 0.006613 9 O -0.741378 10 H 0.006730 11 H 0.049702 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068297 2 C 0.855670 3 C -0.069338 4 C 0.305220 5 Br -0.281877 9 O -0.741378 Electronic spatial extent (au): = 1076.1930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8519 Z= 0.0019 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8528 ZZ= -46.1525 XY= 4.6544 XZ= -0.0088 YZ= 0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= -0.0088 YZ= 0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7028 ZZZ= 0.0197 XYY= 11.7018 XXY= -13.4460 XXZ= -0.0216 XZZ= 0.1770 YZZ= -9.3465 YYZ= 0.0387 XYZ= 0.0105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8767 YYYY= -1141.5240 ZZZZ= -176.9720 XXXY= 46.5556 XXXZ= 0.0299 YYYX= 99.5890 YYYZ= -0.0215 ZZZX= 0.0526 ZZZY= -0.0363 XXYY= -186.1051 XXZZ= -44.9786 YYZZ= -192.2488 XXYZ= -0.0411 YYXZ= 0.0486 ZZXY= 19.0419 N-N= 3.783098253434D+02 E-N=-7.447942860235D+03 KE= 2.801101387329D+03 Exact polarizability: 54.538 -2.977 89.969 -0.021 0.024 63.914 Approx polarizability: 85.528 -1.168 127.222 -0.046 0.024 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000365063 -0.000515309 -0.000356333 2 6 -0.000000629 0.000001118 -0.000537615 3 6 -0.000369039 0.000520047 -0.000367477 4 6 0.000005392 -0.000005239 0.001064277 5 35 0.000000314 -0.000000328 -0.000015762 6 1 -0.000000974 -0.000000269 0.000229028 7 1 0.000020766 -0.000084417 -0.000014478 8 1 -0.000099095 0.000167294 -0.000035547 9 8 -0.000000057 -0.000000861 0.000085542 10 1 0.000096618 -0.000167335 -0.000036134 11 1 -0.000018359 0.000085298 -0.000015501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064277 RMS 0.000282982 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098253449 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 0.000028 Rot= 1.000000 -0.000005 0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214520 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76898658D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.81D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.89D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20545 -10.20513 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71364 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38980 -0.38594 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07461 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17166 0.17415 0.20918 Alpha virt. eigenvalues -- 0.21145 0.25005 0.25103 0.25918 0.27073 Alpha virt. eigenvalues -- 0.27181 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42373 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56288 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97811 0.97853 0.99851 Alpha virt. eigenvalues -- 1.03943 1.06104 1.07129 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17061 1.18249 1.21243 1.21688 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73762 1.75601 1.76324 1.77219 Alpha virt. eigenvalues -- 1.82371 1.84426 1.84689 1.86393 1.92173 Alpha virt. eigenvalues -- 1.93519 1.97238 2.00760 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11665 2.21569 2.24671 2.25675 Alpha virt. eigenvalues -- 2.27131 2.29905 2.31684 2.41120 2.43411 Alpha virt. eigenvalues -- 2.52886 2.55876 2.59606 2.66625 2.71025 Alpha virt. eigenvalues -- 2.72867 2.79221 2.79753 2.83645 2.92548 Alpha virt. eigenvalues -- 2.96578 3.05298 3.08365 3.15274 3.16422 Alpha virt. eigenvalues -- 3.21743 3.22674 3.29579 3.33720 3.40764 Alpha virt. eigenvalues -- 3.41676 3.48846 3.50859 3.51018 3.52165 Alpha virt. eigenvalues -- 3.52495 3.58641 3.59053 3.61467 3.65010 Alpha virt. eigenvalues -- 3.68539 3.75255 3.85239 4.02268 4.16181 Alpha virt. eigenvalues -- 4.21073 4.21097 4.28987 4.41608 4.64017 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86123 23.88114 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579410 -0.013760 0.306402 -0.174712 -0.085282 -0.079867 2 C -0.013760 5.240190 -0.014759 0.146481 0.030142 0.027873 3 C 0.306402 -0.014759 5.579477 -0.174749 -0.085316 -0.079381 4 C -0.174712 0.146481 -0.174749 5.460221 0.308466 0.485092 5 Br -0.085282 0.030142 -0.085316 0.308466 34.919771 -0.037094 6 H -0.079867 0.027873 -0.079381 0.485092 -0.037094 0.567717 7 H 0.008572 -0.025895 0.402577 -0.028296 -0.002933 0.004561 8 H 0.014195 -0.044877 0.425330 -0.042709 0.005155 -0.006536 9 O -0.029741 0.345738 -0.029826 -0.023515 -0.000078 0.000782 10 H 0.425712 -0.044661 0.014311 -0.043343 0.005146 -0.006752 11 H 0.402951 -0.026270 0.008717 -0.028346 -0.003100 0.004607 7 8 9 10 11 1 C 0.008572 0.014195 -0.029741 0.425712 0.402951 2 C -0.025895 -0.044877 0.345738 -0.044661 -0.026270 3 C 0.402577 0.425330 -0.029826 0.014311 0.008717 4 C -0.028296 -0.042709 -0.023515 -0.043343 -0.028346 5 Br -0.002933 0.005155 -0.000078 0.005146 -0.003100 6 H 0.004561 -0.006536 0.000782 -0.006752 0.004607 7 H 0.526678 -0.027688 0.002005 -0.000464 -0.000924 8 H -0.027688 0.545423 0.001862 -0.000582 -0.000463 9 O 0.002005 0.001862 8.126626 0.001844 0.001983 10 H -0.000464 -0.000582 0.001844 0.545959 -0.027765 11 H -0.000924 -0.000463 0.001983 -0.027765 0.526892 Mulliken charges: 1 1 C -0.353880 2 C 0.379799 3 C -0.352783 4 C 0.115410 5 Br -0.054876 6 H 0.118996 7 H 0.141808 8 H 0.130891 9 O -0.397681 10 H 0.130596 11 H 0.141720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081564 2 C 0.379799 3 C -0.080084 4 C 0.234406 5 Br -0.054876 9 O -0.397681 APT charges: 1 1 C -0.125643 2 C 0.855670 3 C -0.124729 4 C 0.344158 5 Br -0.281877 6 H -0.038938 7 H 0.049702 8 H 0.006730 9 O -0.741378 10 H 0.006613 11 H 0.049692 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069338 2 C 0.855670 3 C -0.068297 4 C 0.305220 5 Br -0.281877 9 O -0.741378 Electronic spatial extent (au): = 1076.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8519 Z= -0.0019 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8528 ZZ= -46.1525 XY= 4.6544 XZ= 0.0088 YZ= -0.0095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= 0.0088 YZ= -0.0095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7028 ZZZ= -0.0197 XYY= 11.7018 XXY= -13.4460 XXZ= 0.0216 XZZ= 0.1770 YZZ= -9.3465 YYZ= -0.0387 XYZ= -0.0105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8767 YYYY= -1141.5240 ZZZZ= -176.9720 XXXY= 46.5556 XXXZ= -0.0299 YYYX= 99.5890 YYYZ= 0.0215 ZZZX= -0.0526 ZZZY= 0.0363 XXYY= -186.1051 XXZZ= -44.9786 YYZZ= -192.2488 XXYZ= 0.0411 YYXZ= -0.0486 ZZXY= 19.0419 N-N= 3.783098253449D+02 E-N=-7.447942860238D+03 KE= 2.801101387329D+03 Exact polarizability: 54.538 -2.977 89.969 0.021 -0.024 63.914 Approx polarizability: 85.528 -1.168 127.222 0.046 -0.024 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369039 0.000520047 0.000367477 2 6 -0.000000629 0.000001118 0.000537615 3 6 0.000365063 -0.000515309 0.000356333 4 6 0.000005392 -0.000005239 -0.001064277 5 35 0.000000314 -0.000000328 0.000015762 6 1 -0.000000974 -0.000000269 -0.000229028 7 1 -0.000018359 0.000085298 0.000015501 8 1 0.000096618 -0.000167335 0.000036134 9 8 -0.000000057 -0.000000861 -0.000085542 10 1 -0.000099095 0.000167294 0.000035547 11 1 0.000020766 -0.000084417 0.000014478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064277 RMS 0.000282982 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2237321655 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000043 0.000006 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214436 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76392230D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.51D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.83D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.19D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.95D-05 8.56D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.20D-08 2.71D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.52D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.44D-13 7.78D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.13D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.50 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81981 -62.47420 -56.29399 -56.29009 -56.29007 Alpha occ. eigenvalues -- -19.14229 -10.28467 -10.25686 -10.20548 -10.20546 Alpha occ. eigenvalues -- -8.69281 -6.52381 -6.51129 -6.51124 -2.63408 Alpha occ. eigenvalues -- -2.63051 -2.63045 -2.62050 -2.62049 -1.07528 Alpha occ. eigenvalues -- -0.88948 -0.78740 -0.71344 -0.63171 -0.55730 Alpha occ. eigenvalues -- -0.51743 -0.48550 -0.46465 -0.43470 -0.42241 Alpha occ. eigenvalues -- -0.38973 -0.38588 -0.36415 -0.29783 -0.29435 Alpha occ. eigenvalues -- -0.26901 Alpha virt. eigenvalues -- -0.06050 -0.02099 -0.00579 0.01727 0.02263 Alpha virt. eigenvalues -- 0.02406 0.04575 0.05351 0.05725 0.06138 Alpha virt. eigenvalues -- 0.06805 0.07449 0.08920 0.09357 0.10009 Alpha virt. eigenvalues -- 0.10196 0.11272 0.11571 0.13712 0.14744 Alpha virt. eigenvalues -- 0.15650 0.16715 0.17158 0.17361 0.20901 Alpha virt. eigenvalues -- 0.21145 0.24977 0.25091 0.25910 0.27055 Alpha virt. eigenvalues -- 0.27162 0.28474 0.30229 0.31517 0.32642 Alpha virt. eigenvalues -- 0.33105 0.34427 0.35081 0.36626 0.39041 Alpha virt. eigenvalues -- 0.40114 0.40598 0.42377 0.42521 0.45038 Alpha virt. eigenvalues -- 0.45876 0.48970 0.50992 0.54349 0.54864 Alpha virt. eigenvalues -- 0.56275 0.58154 0.59790 0.61446 0.62735 Alpha virt. eigenvalues -- 0.64126 0.65048 0.67050 0.67425 0.68022 Alpha virt. eigenvalues -- 0.72940 0.74517 0.76436 0.78322 0.82253 Alpha virt. eigenvalues -- 0.90812 0.91899 0.97806 0.97850 0.99810 Alpha virt. eigenvalues -- 1.03835 1.06086 1.07068 1.08587 1.13812 Alpha virt. eigenvalues -- 1.16450 1.17064 1.18247 1.21265 1.21638 Alpha virt. eigenvalues -- 1.22315 1.24667 1.29177 1.30796 1.34038 Alpha virt. eigenvalues -- 1.36889 1.40982 1.48648 1.49747 1.61601 Alpha virt. eigenvalues -- 1.69611 1.73709 1.75558 1.76298 1.77172 Alpha virt. eigenvalues -- 1.82317 1.84446 1.84677 1.86389 1.92164 Alpha virt. eigenvalues -- 1.93529 1.97229 2.00717 2.02350 2.06827 Alpha virt. eigenvalues -- 2.09509 2.11636 2.21586 2.24667 2.25654 Alpha virt. eigenvalues -- 2.27068 2.29902 2.31666 2.41069 2.43370 Alpha virt. eigenvalues -- 2.52849 2.55843 2.59597 2.66523 2.71020 Alpha virt. eigenvalues -- 2.72811 2.79106 2.79778 2.83580 2.92570 Alpha virt. eigenvalues -- 2.96462 3.05118 3.08332 3.15220 3.16728 Alpha virt. eigenvalues -- 3.21622 3.22616 3.29612 3.33659 3.40778 Alpha virt. eigenvalues -- 3.41677 3.48778 3.50863 3.50986 3.52109 Alpha virt. eigenvalues -- 3.52431 3.58656 3.59060 3.61433 3.64952 Alpha virt. eigenvalues -- 3.68545 3.75327 3.85127 4.02181 4.16152 Alpha virt. eigenvalues -- 4.20906 4.21014 4.28382 4.41263 4.63711 Alpha virt. eigenvalues -- 5.06655 5.20222 5.98377 6.19870 6.21282 Alpha virt. eigenvalues -- 6.29199 6.32058 6.36750 6.79471 6.79850 Alpha virt. eigenvalues -- 6.85478 7.08534 7.20773 7.20821 7.57390 Alpha virt. eigenvalues -- 7.57733 7.77836 23.85855 23.88087 24.04030 Alpha virt. eigenvalues -- 24.07814 48.05197 50.01368 289.78207 289.78692 Alpha virt. eigenvalues -- 290.024701020.87628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576257 -0.011717 0.303502 -0.170727 -0.085209 -0.079402 2 C -0.011717 5.236821 -0.011717 0.143670 0.030079 0.027871 3 C 0.303502 -0.011717 5.576257 -0.170727 -0.085209 -0.079402 4 C -0.170727 0.143670 -0.170727 5.455676 0.308206 0.484785 5 Br -0.085209 0.030079 -0.085209 0.308206 34.919331 -0.037222 6 H -0.079402 0.027871 -0.079402 0.484785 -0.037222 0.567368 7 H 0.008526 -0.025967 0.402699 -0.028197 -0.002962 0.004559 8 H 0.014124 -0.044702 0.425413 -0.042746 0.005139 -0.006548 9 O -0.030403 0.346795 -0.030403 -0.023092 -0.000083 0.000777 10 H 0.425413 -0.044702 0.014124 -0.042746 0.005139 -0.006548 11 H 0.402699 -0.025967 0.008526 -0.028197 -0.002962 0.004559 7 8 9 10 11 1 C 0.008526 0.014124 -0.030403 0.425413 0.402699 2 C -0.025967 -0.044702 0.346795 -0.044702 -0.025967 3 C 0.402699 0.425413 -0.030403 0.014124 0.008526 4 C -0.028197 -0.042746 -0.023092 -0.042746 -0.028197 5 Br -0.002962 0.005139 -0.000083 0.005139 -0.002962 6 H 0.004559 -0.006548 0.000777 -0.006548 0.004559 7 H 0.526792 -0.027759 0.001992 -0.000459 -0.000924 8 H -0.027759 0.545387 0.001864 -0.000575 -0.000459 9 O 0.001992 0.001864 8.126280 0.001864 0.001992 10 H -0.000459 -0.000575 0.001864 0.545387 -0.027759 11 H -0.000924 -0.000459 0.001992 -0.027759 0.526792 Mulliken charges: 1 1 C -0.353063 2 C 0.379536 3 C -0.353063 4 C 0.114093 5 Br -0.054246 6 H 0.119203 7 H 0.141698 8 H 0.130864 9 O -0.397584 10 H 0.130864 11 H 0.141698 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080501 2 C 0.379536 3 C -0.080501 4 C 0.233296 5 Br -0.054246 9 O -0.397584 APT charges: 1 1 C -0.124789 2 C 0.855860 3 C -0.124789 4 C 0.343175 5 Br -0.281202 6 H -0.038857 7 H 0.049413 8 H 0.006651 9 O -0.741524 10 H 0.006651 11 H 0.049413 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068725 2 C 0.855860 3 C -0.068725 4 C 0.304317 5 Br -0.281202 9 O -0.741524 Electronic spatial extent (au): = 1076.4975 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3159 Y= -0.8551 Z= -0.0000 Tot= 1.5693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7178 YY= -62.8482 ZZ= -46.1456 XY= 4.6504 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1861 YY= -10.9443 ZZ= 5.7582 XY= 4.6504 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9802 YYY= -98.7189 ZZZ= -0.0000 XYY= 11.7037 XXY= -13.4660 XXZ= 0.0000 XZZ= 0.1777 YZZ= -9.3282 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9055 YYYY= -1141.6624 ZZZZ= -177.1850 XXXY= 46.5805 XXXZ= -0.0000 YYYX= 99.6503 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.1427 XXZZ= -45.0407 YYZZ= -192.2699 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0669 N-N= 3.782237321655D+02 E-N=-7.447764145015D+03 KE= 2.801092293913D+03 Exact polarizability: 54.548 -2.988 89.983 0.000 -0.000 63.964 Approx polarizability: 85.547 -1.193 127.223 0.000 0.000 92.801 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100743 -0.000194671 -0.001137213 2 6 0.000032518 -0.000125183 0.000000000 3 6 0.000100743 -0.000194671 0.001137213 4 6 -0.000421429 0.001144904 0.000000000 5 35 -0.000137270 -0.000254500 -0.000000000 6 1 -0.000035676 0.000160239 -0.000000000 7 1 0.000033352 -0.000015677 0.000056467 8 1 0.000090229 -0.000094415 0.000138887 9 8 0.000113207 -0.000315932 -0.000000000 10 1 0.000090229 -0.000094415 -0.000138887 11 1 0.000033352 -0.000015677 -0.000056467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144904 RMS 0.000368975 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3961341460 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000043 -0.000006 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214432 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77538642D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.46D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.04D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.36D-08 2.74D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.75D-11 1.21D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.50D-13 8.00D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.27D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.81970 -62.47409 -56.29388 -56.28998 -56.28996 Alpha occ. eigenvalues -- -19.14227 -10.28448 -10.25644 -10.20512 -10.20510 Alpha occ. eigenvalues -- -8.69269 -6.52368 -6.51118 -6.51112 -2.63395 Alpha occ. eigenvalues -- -2.63038 -2.63032 -2.62039 -2.62038 -1.07549 Alpha occ. eigenvalues -- -0.89097 -0.78727 -0.71383 -0.63206 -0.55748 Alpha occ. eigenvalues -- -0.51809 -0.48571 -0.46517 -0.43494 -0.42257 Alpha occ. eigenvalues -- -0.38982 -0.38606 -0.36380 -0.29782 -0.29439 Alpha occ. eigenvalues -- -0.26911 Alpha virt. eigenvalues -- -0.06071 -0.02124 -0.00589 0.01737 0.02268 Alpha virt. eigenvalues -- 0.02391 0.04578 0.05357 0.05728 0.06139 Alpha virt. eigenvalues -- 0.06796 0.07475 0.08925 0.09350 0.10023 Alpha virt. eigenvalues -- 0.10202 0.11278 0.11578 0.13727 0.14764 Alpha virt. eigenvalues -- 0.15641 0.16712 0.17185 0.17458 0.20934 Alpha virt. eigenvalues -- 0.21145 0.25036 0.25114 0.25926 0.27091 Alpha virt. eigenvalues -- 0.27200 0.28492 0.30227 0.31572 0.32664 Alpha virt. eigenvalues -- 0.33114 0.34428 0.35105 0.36644 0.39070 Alpha virt. eigenvalues -- 0.40138 0.40579 0.42371 0.42535 0.45041 Alpha virt. eigenvalues -- 0.45908 0.49044 0.50952 0.54375 0.54881 Alpha virt. eigenvalues -- 0.56300 0.58182 0.59786 0.61440 0.62771 Alpha virt. eigenvalues -- 0.64147 0.65040 0.67070 0.67430 0.68043 Alpha virt. eigenvalues -- 0.72967 0.74525 0.76437 0.78325 0.82283 Alpha virt. eigenvalues -- 0.90858 0.92000 0.97817 0.97854 0.99896 Alpha virt. eigenvalues -- 1.04050 1.06122 1.07188 1.08595 1.13818 Alpha virt. eigenvalues -- 1.16542 1.17058 1.18251 1.21223 1.21737 Alpha virt. eigenvalues -- 1.22336 1.24698 1.29134 1.30854 1.34124 Alpha virt. eigenvalues -- 1.37009 1.41116 1.48763 1.49772 1.61625 Alpha virt. eigenvalues -- 1.69722 1.73813 1.75644 1.76351 1.77264 Alpha virt. eigenvalues -- 1.82426 1.84411 1.84695 1.86398 1.92184 Alpha virt. eigenvalues -- 1.93508 1.97244 2.00801 2.02367 2.06839 Alpha virt. eigenvalues -- 2.09565 2.11696 2.21554 2.24676 2.25695 Alpha virt. eigenvalues -- 2.27195 2.29909 2.31704 2.41176 2.43449 Alpha virt. eigenvalues -- 2.52923 2.55911 2.59616 2.66723 2.71030 Alpha virt. eigenvalues -- 2.72923 2.79340 2.79726 2.83709 2.92523 Alpha virt. eigenvalues -- 2.96697 3.05475 3.08400 3.15326 3.16116 Alpha virt. eigenvalues -- 3.21879 3.22719 3.29546 3.33781 3.40753 Alpha virt. eigenvalues -- 3.41674 3.48915 3.50912 3.51007 3.52221 Alpha virt. eigenvalues -- 3.52539 3.58627 3.59045 3.61502 3.65070 Alpha virt. eigenvalues -- 3.68535 3.75181 3.85351 4.02355 4.16213 Alpha virt. eigenvalues -- 4.21137 4.21284 4.29590 4.41956 4.64319 Alpha virt. eigenvalues -- 5.06691 5.20302 5.98497 6.19880 6.21288 Alpha virt. eigenvalues -- 6.29209 6.32027 6.36746 6.79500 6.79868 Alpha virt. eigenvalues -- 6.85487 7.08625 7.20793 7.20878 7.57399 Alpha virt. eigenvalues -- 7.57733 7.77824 23.86392 23.88144 24.04192 Alpha virt. eigenvalues -- 24.07965 48.05205 50.01433 289.78212 289.78687 Alpha virt. eigenvalues -- 290.024351020.87634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.582602 -0.016796 0.309295 -0.178727 -0.085377 -0.079844 2 C -0.016796 5.243566 -0.016796 0.149287 0.030199 0.027875 3 C 0.309295 -0.016796 5.582602 -0.178727 -0.085377 -0.079844 4 C -0.178727 0.149287 -0.178727 5.464771 0.308715 0.485396 5 Br -0.085377 0.030199 -0.085377 0.308715 34.920207 -0.036966 6 H -0.079844 0.027875 -0.079844 0.485396 -0.036966 0.568067 7 H 0.008765 -0.026201 0.402832 -0.028447 -0.003072 0.004609 8 H 0.014384 -0.044839 0.425633 -0.043307 0.005161 -0.006740 9 O -0.029159 0.344670 -0.029159 -0.023943 -0.000073 0.000787 10 H 0.425633 -0.044839 0.014384 -0.043307 0.005161 -0.006740 11 H 0.402832 -0.026201 0.008765 -0.028447 -0.003072 0.004609 7 8 9 10 11 1 C 0.008765 0.014384 -0.029159 0.425633 0.402832 2 C -0.026201 -0.044839 0.344670 -0.044839 -0.026201 3 C 0.402832 0.425633 -0.029159 0.014384 0.008765 4 C -0.028447 -0.043307 -0.023943 -0.043307 -0.028447 5 Br -0.003072 0.005161 -0.000073 0.005161 -0.003072 6 H 0.004609 -0.006740 0.000787 -0.006740 0.004609 7 H 0.526777 -0.027696 0.001996 -0.000468 -0.000925 8 H -0.027696 0.545995 0.001842 -0.000590 -0.000468 9 O 0.001996 0.001842 8.126978 0.001842 0.001996 10 H -0.000468 -0.000590 0.001842 0.545995 -0.027696 11 H -0.000925 -0.000468 0.001996 -0.027696 0.526777 Mulliken charges: 1 1 C -0.353609 2 C 0.380073 3 C -0.353609 4 C 0.116737 5 Br -0.055506 6 H 0.118788 7 H 0.141830 8 H 0.130623 9 O -0.397779 10 H 0.130623 11 H 0.141830 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081157 2 C 0.380073 3 C -0.081157 4 C 0.235525 5 Br -0.055506 9 O -0.397779 APT charges: 1 1 C -0.125570 2 C 0.855464 3 C -0.125570 4 C 0.345127 5 Br -0.282543 6 H -0.039020 7 H 0.049977 8 H 0.006692 9 O -0.741225 10 H 0.006692 11 H 0.049977 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068901 2 C 0.855464 3 C -0.068901 4 C 0.306107 5 Br -0.282543 9 O -0.741225 Electronic spatial extent (au): = 1075.8885 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3176 Y= -0.8488 Z= 0.0000 Tot= 1.5674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7048 YY= -62.8576 ZZ= -46.1594 XY= 4.6584 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2025 YY= -10.9503 ZZ= 5.7478 XY= 4.6584 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9778 YYY= -98.6870 ZZZ= 0.0000 XYY= 11.6999 XXY= -13.4259 XXZ= -0.0000 XZZ= 0.1761 YZZ= -9.3647 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8475 YYYY= -1141.3864 ZZZZ= -176.7583 XXXY= 46.5308 XXXZ= 0.0000 YYYX= 99.5279 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.0675 XXZZ= -44.9166 YYZZ= -192.2278 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0170 N-N= 3.783961341460D+02 E-N=-7.448122027677D+03 KE= 2.801110519130D+03 Exact polarizability: 54.528 -2.966 89.954 0.000 -0.000 63.864 Approx polarizability: 85.510 -1.141 127.219 -0.000 -0.000 92.625 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103382 0.000199224 0.001149343 2 6 -0.000033641 0.000127374 -0.000000000 3 6 -0.000103382 0.000199224 -0.001149343 4 6 0.000430824 -0.001154426 -0.000000000 5 35 0.000137006 0.000252491 -0.000000000 6 1 0.000035790 -0.000160096 0.000000000 7 1 -0.000033089 0.000015356 -0.000056489 8 1 -0.000091437 0.000094638 -0.000138647 9 8 -0.000114161 0.000316220 0.000000000 10 1 -0.000091437 0.000094638 0.000138647 11 1 -0.000033089 0.000015356 0.000056489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154426 RMS 0.000372664 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097689955 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 -0.000029 Rot= 1.000000 -0.000002 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214409 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76972190D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.89D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20539 -10.20519 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43483 -0.42249 Alpha occ. eigenvalues -- -0.38979 -0.38595 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17170 0.17411 0.20917 Alpha virt. eigenvalues -- 0.21146 0.25003 0.25105 0.25918 0.27070 Alpha virt. eigenvalues -- 0.27184 0.28483 0.30227 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40125 0.40590 0.42374 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61444 0.62752 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67059 0.67427 0.68033 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97806 0.97856 0.99854 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17062 1.18249 1.21244 1.21688 Alpha virt. eigenvalues -- 1.22324 1.24682 1.29155 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48703 1.49762 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73760 1.75600 1.76326 1.77219 Alpha virt. eigenvalues -- 1.82371 1.84418 1.84697 1.86393 1.92173 Alpha virt. eigenvalues -- 1.93520 1.97238 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21568 2.24671 2.25674 Alpha virt. eigenvalues -- 2.27129 2.29908 2.31683 2.41117 2.43411 Alpha virt. eigenvalues -- 2.52885 2.55877 2.59606 2.66624 2.71025 Alpha virt. eigenvalues -- 2.72867 2.79222 2.79752 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96577 3.05295 3.08366 3.15269 3.16430 Alpha virt. eigenvalues -- 3.21747 3.22669 3.29580 3.33718 3.40765 Alpha virt. eigenvalues -- 3.41676 3.48845 3.50854 3.51031 3.52152 Alpha virt. eigenvalues -- 3.52501 3.58610 3.59083 3.61467 3.65010 Alpha virt. eigenvalues -- 3.68540 3.75253 3.85239 4.02267 4.16181 Alpha virt. eigenvalues -- 4.21076 4.21094 4.28985 4.41607 4.64015 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04110 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.582797 -0.014499 0.306412 -0.177036 -0.085373 -0.079804 2 C -0.014499 5.240207 -0.014054 0.146491 0.030140 0.027876 3 C 0.306412 -0.014054 5.576172 -0.172461 -0.085219 -0.079451 4 C -0.177036 0.146491 -0.172461 5.460231 0.308464 0.485095 5 Br -0.085373 0.030140 -0.085219 0.308464 34.919769 -0.037094 6 H -0.079804 0.027876 -0.079451 0.485095 -0.037094 0.567717 7 H 0.008656 -0.026427 0.402923 -0.028064 -0.003083 0.004561 8 H 0.014200 -0.044630 0.425445 -0.043112 0.005180 -0.006670 9 O -0.030316 0.345739 -0.029258 -0.023511 -0.000078 0.000782 10 H 0.425596 -0.044910 0.014305 -0.042937 0.005120 -0.006617 11 H 0.402594 -0.025735 0.008629 -0.028576 -0.002950 0.004608 7 8 9 10 11 1 C 0.008656 0.014200 -0.030316 0.425596 0.402594 2 C -0.026427 -0.044630 0.345739 -0.044910 -0.025735 3 C 0.402923 0.425445 -0.029258 0.014305 0.008629 4 C -0.028064 -0.043112 -0.023511 -0.042937 -0.028576 5 Br -0.003083 0.005180 -0.000078 0.005120 -0.002950 6 H 0.004561 -0.006670 0.000782 -0.006617 0.004608 7 H 0.526681 -0.027731 0.001980 -0.000464 -0.000924 8 H -0.027731 0.545724 0.001864 -0.000582 -0.000463 9 O 0.001980 0.001864 8.126629 0.001843 0.002009 10 H -0.000464 -0.000582 0.001843 0.545657 -0.027721 11 H -0.000924 -0.000463 0.002009 -0.027721 0.526891 Mulliken charges: 1 1 C -0.353228 2 C 0.379802 3 C -0.353443 4 C 0.115415 5 Br -0.054877 6 H 0.118996 7 H 0.141892 8 H 0.130776 9 O -0.397682 10 H 0.130711 11 H 0.141638 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080879 2 C 0.379802 3 C -0.080775 4 C 0.234411 5 Br -0.054877 9 O -0.397682 APT charges: 1 1 C -0.125461 2 C 0.855669 3 C -0.124906 4 C 0.344151 5 Br -0.281872 6 H -0.038939 7 H 0.049645 8 H 0.006777 9 O -0.741376 10 H 0.006570 11 H 0.049742 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069149 2 C 0.855669 3 C -0.068484 4 C 0.305212 5 Br -0.281872 9 O -0.741376 Electronic spatial extent (au): = 1076.1931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0069 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1526 XY= 4.6544 XZ= 0.0008 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= 0.0008 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= -0.0085 XYY= 11.7017 XXY= -13.4460 XXZ= -0.0316 XZZ= 0.1770 YZZ= -9.3465 YYZ= -0.0003 XYZ= 0.0179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8769 YYYY= -1141.5246 ZZZZ= -176.9725 XXXY= 46.5556 XXXZ= -0.0261 YYYX= 99.5890 YYYZ= 0.1241 ZZZX= -0.0157 ZZZY= 0.0554 XXYY= -186.1052 XXZZ= -44.9787 YYZZ= -192.2489 XXYZ= -0.0174 YYXZ= 0.0297 ZZXY= 19.0419 N-N= 3.783097689955D+02 E-N=-7.447942712291D+03 KE= 2.801101356462D+03 Exact polarizability: 54.539 -2.977 89.969 0.004 -0.013 63.914 Approx polarizability: 85.529 -1.167 127.221 0.010 -0.008 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286229 0.000353254 -0.000049249 2 6 -0.000000442 0.000003614 0.000999941 3 6 0.000283054 -0.000354723 -0.000061110 4 6 0.000004886 -0.000001424 -0.000919078 5 35 0.000000479 -0.000000324 0.000065257 6 1 -0.000002506 0.000000341 0.000156082 7 1 0.000127015 -0.000286910 0.000037656 8 1 -0.000115592 0.000180124 -0.000028590 9 8 -0.000000049 -0.000001336 -0.000204948 10 1 0.000111174 -0.000182119 -0.000032298 11 1 -0.000121791 0.000289502 0.000036339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999941 RMS 0.000282151 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097690008 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 0.000029 Rot= 1.000000 0.000002 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214409 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76972192D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20539 -10.20519 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43483 -0.42249 Alpha occ. eigenvalues -- -0.38979 -0.38595 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17170 0.17411 0.20917 Alpha virt. eigenvalues -- 0.21146 0.25003 0.25105 0.25918 0.27070 Alpha virt. eigenvalues -- 0.27184 0.28483 0.30227 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40125 0.40590 0.42374 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61444 0.62752 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67059 0.67427 0.68033 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97806 0.97856 0.99854 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17062 1.18249 1.21244 1.21688 Alpha virt. eigenvalues -- 1.22324 1.24682 1.29155 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48703 1.49762 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73760 1.75600 1.76326 1.77219 Alpha virt. eigenvalues -- 1.82371 1.84418 1.84697 1.86393 1.92173 Alpha virt. eigenvalues -- 1.93520 1.97238 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21568 2.24671 2.25674 Alpha virt. eigenvalues -- 2.27129 2.29908 2.31683 2.41117 2.43411 Alpha virt. eigenvalues -- 2.52885 2.55877 2.59606 2.66624 2.71025 Alpha virt. eigenvalues -- 2.72867 2.79222 2.79752 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96577 3.05295 3.08366 3.15269 3.16430 Alpha virt. eigenvalues -- 3.21747 3.22669 3.29580 3.33718 3.40765 Alpha virt. eigenvalues -- 3.41676 3.48845 3.50854 3.51031 3.52152 Alpha virt. eigenvalues -- 3.52501 3.58610 3.59083 3.61467 3.65010 Alpha virt. eigenvalues -- 3.68540 3.75253 3.85239 4.02267 4.16181 Alpha virt. eigenvalues -- 4.21076 4.21094 4.28985 4.41607 4.64015 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88115 24.04110 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576172 -0.014054 0.306412 -0.172461 -0.085219 -0.079451 2 C -0.014054 5.240207 -0.014499 0.146491 0.030140 0.027876 3 C 0.306412 -0.014499 5.582797 -0.177036 -0.085373 -0.079804 4 C -0.172461 0.146491 -0.177036 5.460231 0.308464 0.485095 5 Br -0.085219 0.030140 -0.085373 0.308464 34.919769 -0.037094 6 H -0.079451 0.027876 -0.079804 0.485095 -0.037094 0.567717 7 H 0.008629 -0.025735 0.402594 -0.028576 -0.002950 0.004608 8 H 0.014305 -0.044910 0.425596 -0.042937 0.005120 -0.006617 9 O -0.029258 0.345739 -0.030316 -0.023511 -0.000078 0.000782 10 H 0.425445 -0.044630 0.014200 -0.043112 0.005180 -0.006670 11 H 0.402923 -0.026427 0.008656 -0.028064 -0.003083 0.004561 7 8 9 10 11 1 C 0.008629 0.014305 -0.029258 0.425445 0.402923 2 C -0.025735 -0.044910 0.345739 -0.044630 -0.026427 3 C 0.402594 0.425596 -0.030316 0.014200 0.008656 4 C -0.028576 -0.042937 -0.023511 -0.043112 -0.028064 5 Br -0.002950 0.005120 -0.000078 0.005180 -0.003083 6 H 0.004608 -0.006617 0.000782 -0.006670 0.004561 7 H 0.526891 -0.027721 0.002009 -0.000463 -0.000924 8 H -0.027721 0.545657 0.001843 -0.000582 -0.000464 9 O 0.002009 0.001843 8.126629 0.001864 0.001980 10 H -0.000463 -0.000582 0.001864 0.545724 -0.027731 11 H -0.000924 -0.000464 0.001980 -0.027731 0.526681 Mulliken charges: 1 1 C -0.353443 2 C 0.379802 3 C -0.353228 4 C 0.115415 5 Br -0.054877 6 H 0.118996 7 H 0.141638 8 H 0.130711 9 O -0.397682 10 H 0.130776 11 H 0.141892 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080775 2 C 0.379802 3 C -0.080879 4 C 0.234411 5 Br -0.054877 9 O -0.397682 APT charges: 1 1 C -0.124906 2 C 0.855669 3 C -0.125461 4 C 0.344151 5 Br -0.281872 6 H -0.038939 7 H 0.049742 8 H 0.006570 9 O -0.741376 10 H 0.006777 11 H 0.049645 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068484 2 C 0.855669 3 C -0.069149 4 C 0.305212 5 Br -0.281872 9 O -0.741376 Electronic spatial extent (au): = 1076.1931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0069 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8529 ZZ= -46.1526 XY= 4.6544 XZ= -0.0008 YZ= 0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= -0.0008 YZ= 0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= 0.0085 XYY= 11.7017 XXY= -13.4460 XXZ= 0.0316 XZZ= 0.1770 YZZ= -9.3465 YYZ= 0.0003 XYZ= -0.0179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8769 YYYY= -1141.5246 ZZZZ= -176.9725 XXXY= 46.5556 XXXZ= 0.0261 YYYX= 99.5890 YYYZ= -0.1241 ZZZX= 0.0157 ZZZY= -0.0554 XXYY= -186.1052 XXZZ= -44.9787 YYZZ= -192.2489 XXYZ= 0.0174 YYXZ= -0.0297 ZZXY= 19.0419 N-N= 3.783097690008D+02 E-N=-7.447942712302D+03 KE= 2.801101356463D+03 Exact polarizability: 54.539 -2.977 89.969 -0.004 0.013 63.914 Approx polarizability: 85.529 -1.167 127.221 -0.010 0.008 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283054 -0.000354723 0.000061110 2 6 -0.000000442 0.000003614 -0.000999941 3 6 -0.000286229 0.000353254 0.000049249 4 6 0.000004887 -0.000001424 0.000919078 5 35 0.000000479 -0.000000324 -0.000065257 6 1 -0.000002506 0.000000341 -0.000156082 7 1 -0.000121791 0.000289502 -0.000036339 8 1 0.000111174 -0.000182119 0.000032298 9 8 -0.000000049 -0.000001335 0.000204948 10 1 -0.000115592 0.000180124 0.000028590 11 1 0.000127015 -0.000286910 -0.000037656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999941 RMS 0.000282151 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2711429445 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.11D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000042 0.000090 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214359 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76691241D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.83D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.99D-05 8.53D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.75D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.62D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.49D-13 7.94D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.19D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.49 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81977 -62.47415 -56.29395 -56.29004 -56.29003 Alpha occ. eigenvalues -- -19.14231 -10.28456 -10.25678 -10.20532 -10.20530 Alpha occ. eigenvalues -- -8.69275 -6.52375 -6.51124 -6.51119 -2.63402 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62045 -2.62044 -1.07532 Alpha occ. eigenvalues -- -0.89006 -0.78727 -0.71356 -0.63191 -0.55734 Alpha occ. eigenvalues -- -0.51769 -0.48557 -0.46480 -0.43488 -0.42260 Alpha occ. eigenvalues -- -0.38960 -0.38583 -0.36413 -0.29774 -0.29440 Alpha occ. eigenvalues -- -0.26905 Alpha virt. eigenvalues -- -0.06064 -0.02115 -0.00589 0.01732 0.02266 Alpha virt. eigenvalues -- 0.02392 0.04582 0.05353 0.05725 0.06136 Alpha virt. eigenvalues -- 0.06798 0.07460 0.08921 0.09360 0.10010 Alpha virt. eigenvalues -- 0.10198 0.11271 0.11569 0.13720 0.14745 Alpha virt. eigenvalues -- 0.15644 0.16696 0.17170 0.17395 0.20924 Alpha virt. eigenvalues -- 0.21148 0.24995 0.25094 0.25894 0.27064 Alpha virt. eigenvalues -- 0.27191 0.28495 0.30209 0.31550 0.32647 Alpha virt. eigenvalues -- 0.33108 0.34431 0.35086 0.36631 0.39056 Alpha virt. eigenvalues -- 0.40134 0.40580 0.42382 0.42499 0.45029 Alpha virt. eigenvalues -- 0.45917 0.49027 0.50958 0.54369 0.54893 Alpha virt. eigenvalues -- 0.56284 0.58123 0.59760 0.61466 0.62766 Alpha virt. eigenvalues -- 0.64132 0.65005 0.67058 0.67399 0.68005 Alpha virt. eigenvalues -- 0.72964 0.74566 0.76437 0.78308 0.82352 Alpha virt. eigenvalues -- 0.90866 0.91906 0.97692 0.97820 0.99793 Alpha virt. eigenvalues -- 1.04009 1.06114 1.07152 1.08588 1.13868 Alpha virt. eigenvalues -- 1.16512 1.16976 1.18244 1.21259 1.21688 Alpha virt. eigenvalues -- 1.22352 1.24670 1.29045 1.30791 1.34077 Alpha virt. eigenvalues -- 1.36942 1.40996 1.48698 1.49737 1.61601 Alpha virt. eigenvalues -- 1.69731 1.73788 1.75592 1.76266 1.77184 Alpha virt. eigenvalues -- 1.82410 1.84332 1.84688 1.86385 1.92144 Alpha virt. eigenvalues -- 1.93418 1.97221 2.00779 2.02354 2.06763 Alpha virt. eigenvalues -- 2.09577 2.11752 2.21581 2.24674 2.25687 Alpha virt. eigenvalues -- 2.27059 2.29850 2.31635 2.41084 2.43477 Alpha virt. eigenvalues -- 2.52819 2.55718 2.59553 2.66672 2.71024 Alpha virt. eigenvalues -- 2.72910 2.79207 2.79709 2.83732 2.92551 Alpha virt. eigenvalues -- 2.96623 3.05201 3.08481 3.15360 3.16459 Alpha virt. eigenvalues -- 3.21679 3.22563 3.29626 3.33722 3.40836 Alpha virt. eigenvalues -- 3.41715 3.48806 3.50840 3.50976 3.52157 Alpha virt. eigenvalues -- 3.52474 3.58606 3.59087 3.61410 3.64976 Alpha virt. eigenvalues -- 3.68592 3.75302 3.85161 4.02287 4.16162 Alpha virt. eigenvalues -- 4.21021 4.21033 4.28825 4.41619 4.63922 Alpha virt. eigenvalues -- 5.06662 5.20250 5.98364 6.19875 6.21289 Alpha virt. eigenvalues -- 6.29216 6.32029 6.36749 6.79481 6.79854 Alpha virt. eigenvalues -- 6.85494 7.08557 7.20774 7.20840 7.57388 Alpha virt. eigenvalues -- 7.57726 7.77844 23.86018 23.88121 24.04131 Alpha virt. eigenvalues -- 24.07939 48.05211 50.01378 289.78201 289.78681 Alpha virt. eigenvalues -- 290.024581020.87642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576895 -0.014366 0.304093 -0.172631 -0.085247 -0.078823 2 C -0.014366 5.241365 -0.014366 0.147508 0.030150 0.027450 3 C 0.304093 -0.014366 5.576895 -0.172631 -0.085247 -0.078823 4 C -0.172631 0.147508 -0.172631 5.458509 0.307884 0.483922 5 Br -0.085247 0.030150 -0.085247 0.307884 34.919723 -0.036757 6 H -0.078823 0.027450 -0.078823 0.483922 -0.036757 0.567670 7 H 0.008682 -0.026144 0.402895 -0.028047 -0.003049 0.004548 8 H 0.014205 -0.044853 0.425558 -0.043187 0.005192 -0.006680 9 O -0.029265 0.345197 -0.029265 -0.023845 -0.000089 0.000776 10 H 0.425558 -0.044853 0.014205 -0.043187 0.005192 -0.006680 11 H 0.402895 -0.026144 0.008682 -0.028047 -0.003049 0.004548 7 8 9 10 11 1 C 0.008682 0.014205 -0.029265 0.425558 0.402895 2 C -0.026144 -0.044853 0.345197 -0.044853 -0.026144 3 C 0.402895 0.425558 -0.029265 0.014205 0.008682 4 C -0.028047 -0.043187 -0.023845 -0.043187 -0.028047 5 Br -0.003049 0.005192 -0.000089 0.005192 -0.003049 6 H 0.004548 -0.006680 0.000776 -0.006680 0.004548 7 H 0.526466 -0.027713 0.002014 -0.000464 -0.000910 8 H -0.027713 0.546046 0.001834 -0.000589 -0.000464 9 O 0.002014 0.001834 8.126502 0.001834 0.002014 10 H -0.000464 -0.000589 0.001834 0.546046 -0.027713 11 H -0.000910 -0.000464 0.002014 -0.027713 0.526466 Mulliken charges: 1 1 C -0.351996 2 C 0.379054 3 C -0.351996 4 C 0.113753 5 Br -0.054703 6 H 0.118848 7 H 0.141723 8 H 0.130651 9 O -0.397708 10 H 0.130651 11 H 0.141723 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079622 2 C 0.379054 3 C -0.079622 4 C 0.232600 5 Br -0.054703 9 O -0.397708 APT charges: 1 1 C -0.124769 2 C 0.855016 3 C -0.124769 4 C 0.344095 5 Br -0.281673 6 H -0.038901 7 H 0.049846 8 H 0.006265 9 O -0.741223 10 H 0.006265 11 H 0.049846 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068657 2 C 0.855016 3 C -0.068657 4 C 0.305194 5 Br -0.281673 9 O -0.741223 Electronic spatial extent (au): = 1076.2965 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3169 Y= -0.8510 Z= 0.0000 Tot= 1.5679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7029 YY= -62.8542 ZZ= -46.1620 XY= 4.6638 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2035 YY= -10.9478 ZZ= 5.7443 XY= 4.6638 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9822 YYY= -98.7135 ZZZ= 0.0000 XYY= 11.6962 XXY= -13.4404 XXZ= 0.0000 XZZ= 0.1339 YZZ= -9.3706 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8990 YYYY= -1141.6666 ZZZZ= -177.0688 XXXY= 46.5743 XXXZ= 0.0000 YYYX= 99.6339 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -186.1146 XXZZ= -44.9749 YYZZ= -192.3063 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0020 N-N= 3.782711429445D+02 E-N=-7.447863734237D+03 KE= 2.801098435836D+03 Exact polarizability: 54.558 -2.974 89.978 0.000 -0.000 63.931 Approx polarizability: 85.569 -1.161 127.218 0.000 -0.000 92.733 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880633 0.000404225 0.000036759 2 6 -0.000951647 -0.000354717 -0.000000000 3 6 0.000880633 0.000404225 -0.000036759 4 6 -0.001080563 0.000144600 0.000000000 5 35 0.000229625 0.000083085 -0.000000000 6 1 -0.000111390 -0.000220191 -0.000000000 7 1 0.000015538 -0.000080616 0.000203066 8 1 -0.000073248 -0.000069644 -0.000173108 9 8 0.000268129 -0.000160708 0.000000000 10 1 -0.000073248 -0.000069644 0.000173108 11 1 0.000015538 -0.000080616 -0.000203065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080563 RMS 0.000369072 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3483183158 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.08D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000042 -0.000090 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214358 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77201984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.57D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.27D-08 2.72D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.45D-13 7.72D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.16D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.46 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81975 -62.47414 -56.29393 -56.29002 -56.29001 Alpha occ. eigenvalues -- -19.14225 -10.28459 -10.25653 -10.20528 -10.20526 Alpha occ. eigenvalues -- -8.69274 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63044 -2.63038 -2.62044 -2.62043 -1.07545 Alpha occ. eigenvalues -- -0.89039 -0.78740 -0.71371 -0.63186 -0.55744 Alpha occ. eigenvalues -- -0.51783 -0.48565 -0.46502 -0.43476 -0.42238 Alpha occ. eigenvalues -- -0.38995 -0.38610 -0.36382 -0.29792 -0.29434 Alpha occ. eigenvalues -- -0.26907 Alpha virt. eigenvalues -- -0.06057 -0.02108 -0.00579 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02404 0.04571 0.05355 0.05728 0.06142 Alpha virt. eigenvalues -- 0.06803 0.07464 0.08924 0.09347 0.10022 Alpha virt. eigenvalues -- 0.10200 0.11279 0.11580 0.13719 0.14763 Alpha virt. eigenvalues -- 0.15647 0.16730 0.17174 0.17423 0.20910 Alpha virt. eigenvalues -- 0.21142 0.25018 0.25108 0.25944 0.27082 Alpha virt. eigenvalues -- 0.27171 0.28470 0.30247 0.31539 0.32660 Alpha virt. eigenvalues -- 0.33110 0.34425 0.35101 0.36638 0.39053 Alpha virt. eigenvalues -- 0.40121 0.40597 0.42367 0.42557 0.45049 Alpha virt. eigenvalues -- 0.45868 0.48987 0.50986 0.54355 0.54852 Alpha virt. eigenvalues -- 0.56290 0.58211 0.59817 0.61420 0.62741 Alpha virt. eigenvalues -- 0.64141 0.65082 0.67062 0.67456 0.68059 Alpha virt. eigenvalues -- 0.72944 0.74475 0.76436 0.78339 0.82183 Alpha virt. eigenvalues -- 0.90804 0.91993 0.97883 0.97930 0.99916 Alpha virt. eigenvalues -- 1.03874 1.06095 1.07104 1.08593 1.13762 Alpha virt. eigenvalues -- 1.16479 1.17146 1.18254 1.21229 1.21687 Alpha virt. eigenvalues -- 1.22298 1.24695 1.29266 1.30857 1.34086 Alpha virt. eigenvalues -- 1.36955 1.41101 1.48712 1.49779 1.61626 Alpha virt. eigenvalues -- 1.69601 1.73734 1.75609 1.76386 1.77251 Alpha virt. eigenvalues -- 1.82332 1.84522 1.84684 1.86404 1.92204 Alpha virt. eigenvalues -- 1.93618 1.97255 2.00737 2.02364 2.06904 Alpha virt. eigenvalues -- 2.09496 2.11580 2.21557 2.24670 2.25660 Alpha virt. eigenvalues -- 2.27204 2.29957 2.31733 2.41155 2.43342 Alpha virt. eigenvalues -- 2.52953 2.56031 2.59662 2.66579 2.71026 Alpha virt. eigenvalues -- 2.72821 2.79238 2.79794 2.83557 2.92545 Alpha virt. eigenvalues -- 2.96529 3.05392 3.08260 3.15188 3.16387 Alpha virt. eigenvalues -- 3.21821 3.22773 3.29534 3.33718 3.40693 Alpha virt. eigenvalues -- 3.41636 3.48877 3.50933 3.51027 3.52176 Alpha virt. eigenvalues -- 3.52497 3.58675 3.59018 3.61523 3.65042 Alpha virt. eigenvalues -- 3.68490 3.75207 3.85316 4.02250 4.16200 Alpha virt. eigenvalues -- 4.21117 4.21169 4.29146 4.41592 4.64104 Alpha virt. eigenvalues -- 5.06684 5.20273 5.98510 6.19876 6.21281 Alpha virt. eigenvalues -- 6.29192 6.32056 6.36746 6.79490 6.79865 Alpha virt. eigenvalues -- 6.85470 7.08602 7.20792 7.20859 7.57401 Alpha virt. eigenvalues -- 7.57740 7.77815 23.86226 23.88108 24.04087 Alpha virt. eigenvalues -- 24.07835 48.05190 50.01423 289.78217 289.78698 Alpha virt. eigenvalues -- 290.024451020.87618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581841 -0.014006 0.308574 -0.176663 -0.085324 -0.080441 2 C -0.014006 5.238857 -0.014006 0.145304 0.030119 0.028305 3 C 0.308574 -0.014006 5.581841 -0.176663 -0.085324 -0.080441 4 C -0.176663 0.145304 -0.176663 5.461733 0.309017 0.486285 5 Br -0.085324 0.030119 -0.085324 0.309017 34.919819 -0.037433 6 H -0.080441 0.028305 -0.080441 0.486285 -0.037433 0.567762 7 H 0.008599 -0.026012 0.402615 -0.028585 -0.002985 0.004621 8 H 0.014304 -0.044690 0.425490 -0.042870 0.005108 -0.006607 9 O -0.030337 0.346319 -0.030337 -0.023156 -0.000067 0.000788 10 H 0.425490 -0.044690 0.014304 -0.042870 0.005108 -0.006607 11 H 0.402615 -0.026012 0.008599 -0.028585 -0.002985 0.004621 7 8 9 10 11 1 C 0.008599 0.014304 -0.030337 0.425490 0.402615 2 C -0.026012 -0.044690 0.346319 -0.044690 -0.026012 3 C 0.402615 0.425490 -0.030337 0.014304 0.008599 4 C -0.028585 -0.042870 -0.023156 -0.042870 -0.028585 5 Br -0.002985 0.005108 -0.000067 0.005108 -0.002985 6 H 0.004621 -0.006607 0.000788 -0.006607 0.004621 7 H 0.527104 -0.027739 0.001974 -0.000463 -0.000938 8 H -0.027739 0.545334 0.001873 -0.000576 -0.000463 9 O 0.001974 0.001873 8.126746 0.001873 0.001974 10 H -0.000463 -0.000576 0.001873 0.545334 -0.027739 11 H -0.000938 -0.000463 0.001974 -0.027739 0.527104 Mulliken charges: 1 1 C -0.354651 2 C 0.380512 3 C -0.354651 4 C 0.117054 5 Br -0.055054 6 H 0.119147 7 H 0.141810 8 H 0.130837 9 O -0.397651 10 H 0.130837 11 H 0.141810 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082004 2 C 0.380512 3 C -0.082004 4 C 0.236201 5 Br -0.055054 9 O -0.397651 APT charges: 1 1 C -0.125594 2 C 0.856315 3 C -0.125594 4 C 0.344194 5 Br -0.282069 6 H -0.038973 7 H 0.049543 8 H 0.007081 9 O -0.741527 10 H 0.007081 11 H 0.049543 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068970 2 C 0.856315 3 C -0.068970 4 C 0.305221 5 Br -0.282069 9 O -0.741527 Electronic spatial extent (au): = 1076.0896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3166 Y= -0.8529 Z= -0.0000 Tot= 1.5687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7198 YY= -62.8516 ZZ= -46.1430 XY= 4.6450 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1850 YY= -10.9468 ZZ= 5.7618 XY= 4.6450 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9758 YYY= -98.6928 ZZZ= -0.0000 XYY= 11.7075 XXY= -13.4516 XXZ= -0.0000 XZZ= 0.2199 YZZ= -9.3223 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8547 YYYY= -1141.3830 ZZZZ= -176.8739 XXXY= 46.5369 XXXZ= -0.0000 YYYX= 99.5441 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.0956 XXZZ= -44.9826 YYZZ= -192.1917 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0818 N-N= 3.783483183158D+02 E-N=-7.448021541527D+03 KE= 2.801104262277D+03 Exact polarizability: 54.519 -2.980 89.959 0.000 -0.000 63.897 Approx polarizability: 85.489 -1.174 127.225 -0.000 0.000 92.693 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880637 -0.000403750 -0.000032560 2 6 0.000949039 0.000356348 0.000000000 3 6 -0.000880637 -0.000403750 0.000032560 4 6 0.001087498 -0.000145661 -0.000000000 5 35 -0.000229743 -0.000084700 0.000000000 6 1 0.000107525 0.000221394 0.000000000 7 1 -0.000012084 0.000082355 -0.000202472 8 1 0.000069718 0.000067878 0.000175461 9 8 -0.000268314 0.000159652 -0.000000000 10 1 0.000069718 0.000067878 -0.000175461 11 1 -0.000012084 0.000082355 0.000202472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087498 RMS 0.000369483 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098068932 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 -0.000012 Rot= 1.000000 0.000003 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214268 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76974820D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.19D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20536 -10.20522 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17171 0.17409 0.20917 Alpha virt. eigenvalues -- 0.21146 0.25006 0.25103 0.25918 0.27068 Alpha virt. eigenvalues -- 0.27185 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49008 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78323 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97789 0.97874 0.99852 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07129 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17061 1.18249 1.21244 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73762 1.75601 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82372 1.84427 1.84687 1.86394 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11665 2.21570 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29906 2.31684 2.41119 2.43413 Alpha virt. eigenvalues -- 2.52885 2.55876 2.59606 2.66625 2.71026 Alpha virt. eigenvalues -- 2.72864 2.79219 2.79756 2.83644 2.92547 Alpha virt. eigenvalues -- 2.96579 3.05295 3.08367 3.15275 3.16425 Alpha virt. eigenvalues -- 3.21737 3.22680 3.29578 3.33720 3.40762 Alpha virt. eigenvalues -- 3.41679 3.48844 3.50887 3.50997 3.52161 Alpha virt. eigenvalues -- 3.52493 3.58619 3.59076 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75256 3.85239 4.02266 4.16181 Alpha virt. eigenvalues -- 4.20968 4.21188 4.29001 4.41608 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98436 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88116 24.04106 Alpha virt. eigenvalues -- 24.07894 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.582556 -0.015680 0.306388 -0.176108 -0.085376 -0.079919 2 C -0.015680 5.240204 -0.012846 0.146475 0.030141 0.027871 3 C 0.306388 -0.012846 5.576345 -0.173326 -0.085216 -0.079324 4 C -0.176108 0.146475 -0.173326 5.460202 0.308461 0.485090 5 Br -0.085376 0.030141 -0.085216 0.308461 34.919770 -0.037094 6 H -0.079919 0.027871 -0.079324 0.485090 -0.037094 0.567717 7 H 0.008748 -0.026111 0.402898 -0.028310 -0.003046 0.004554 8 H 0.014019 -0.044109 0.424977 -0.042757 0.005149 -0.006626 9 O -0.028976 0.345732 -0.030590 -0.023514 -0.000078 0.000782 10 H 0.426071 -0.045433 0.014486 -0.043297 0.005152 -0.006661 11 H 0.402629 -0.026057 0.008543 -0.028333 -0.002988 0.004614 7 8 9 10 11 1 C 0.008748 0.014019 -0.028976 0.426071 0.402629 2 C -0.026111 -0.044109 0.345732 -0.045433 -0.026057 3 C 0.402898 0.424977 -0.030590 0.014486 0.008543 4 C -0.028310 -0.042757 -0.023514 -0.043297 -0.028333 5 Br -0.003046 0.005149 -0.000078 0.005152 -0.002988 6 H 0.004554 -0.006626 0.000782 -0.006661 0.004614 7 H 0.526872 -0.027783 0.002000 -0.000464 -0.000924 8 H -0.027783 0.545792 0.001846 -0.000582 -0.000463 9 O 0.002000 0.001846 8.126629 0.001860 0.001989 10 H -0.000464 -0.000582 0.001860 0.545589 -0.027671 11 H -0.000924 -0.000463 0.001989 -0.027671 0.526696 Mulliken charges: 1 1 C -0.354353 2 C 0.379813 3 C -0.352335 4 C 0.115415 5 Br -0.054875 6 H 0.118995 7 H 0.141566 8 H 0.130536 9 O -0.397679 10 H 0.130952 11 H 0.141964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081437 2 C 0.379813 3 C -0.080232 4 C 0.234411 5 Br -0.054875 9 O -0.397679 APT charges: 1 1 C -0.125259 2 C 0.855675 3 C -0.125107 4 C 0.344144 5 Br -0.281873 6 H -0.038937 7 H 0.049416 8 H 0.006409 9 O -0.741376 10 H 0.006933 11 H 0.049975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068351 2 C 0.855675 3 C -0.069281 4 C 0.305207 5 Br -0.281873 9 O -0.741376 Electronic spatial extent (au): = 1076.1930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8519 Z= 0.0101 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8528 ZZ= -46.1525 XY= 4.6544 XZ= 0.0040 YZ= 0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= 0.0040 YZ= 0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7028 ZZZ= 0.0082 XYY= 11.7018 XXY= -13.4460 XXZ= 0.0037 XZZ= 0.1769 YZZ= -9.3464 YYZ= 0.0249 XYZ= 0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8766 YYYY= -1141.5240 ZZZZ= -176.9721 XXXY= 46.5556 XXXZ= 0.0021 YYYX= 99.5889 YYYZ= 0.0751 ZZZX= -0.0154 ZZZY= 0.0117 XXYY= -186.1052 XXZZ= -44.9786 YYZZ= -192.2488 XXYZ= -0.0065 YYXZ= 0.0234 ZZXY= 19.0419 N-N= 3.783098068932D+02 E-N=-7.447942817528D+03 KE= 2.801101387238D+03 Exact polarizability: 54.538 -2.977 89.969 0.006 0.003 63.914 Approx polarizability: 85.528 -1.167 127.221 0.020 -0.005 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235910 -0.000061178 0.001003819 2 6 -0.000004303 0.000009686 -0.002033580 3 6 0.000237563 0.000057238 0.000993645 4 6 0.000002582 -0.000001399 -0.000667097 5 35 0.000000238 -0.000000343 0.000089248 6 1 -0.000000339 0.000000040 -0.000210543 7 1 0.000074685 -0.000110525 0.000083830 8 1 -0.000080674 0.000158501 0.000066619 9 8 0.000000476 -0.000003012 0.000524042 10 1 0.000079800 -0.000159810 0.000066131 11 1 -0.000074118 0.000110803 0.000083886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033580 RMS 0.000465266 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3098068922 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 0.000012 Rot= 1.000000 -0.000003 -0.000033 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214268 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76974816D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.77D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20536 -10.20522 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17171 0.17409 0.20917 Alpha virt. eigenvalues -- 0.21146 0.25006 0.25103 0.25918 0.27068 Alpha virt. eigenvalues -- 0.27185 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49008 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62753 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76437 0.78323 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97789 0.97874 0.99852 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07129 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17061 1.18249 1.21244 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73762 1.75601 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82372 1.84427 1.84687 1.86394 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11665 2.21570 2.24672 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29906 2.31684 2.41119 2.43413 Alpha virt. eigenvalues -- 2.52885 2.55876 2.59606 2.66625 2.71026 Alpha virt. eigenvalues -- 2.72864 2.79219 2.79756 2.83644 2.92547 Alpha virt. eigenvalues -- 2.96579 3.05295 3.08367 3.15275 3.16425 Alpha virt. eigenvalues -- 3.21737 3.22680 3.29578 3.33720 3.40762 Alpha virt. eigenvalues -- 3.41679 3.48844 3.50887 3.50997 3.52161 Alpha virt. eigenvalues -- 3.52493 3.58619 3.59076 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75256 3.85239 4.02266 4.16181 Alpha virt. eigenvalues -- 4.20968 4.21188 4.29001 4.41608 4.64016 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98436 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86122 23.88116 24.04106 Alpha virt. eigenvalues -- 24.07894 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576345 -0.012846 0.306388 -0.173326 -0.085216 -0.079324 2 C -0.012846 5.240204 -0.015680 0.146475 0.030141 0.027871 3 C 0.306388 -0.015680 5.582556 -0.176108 -0.085376 -0.079919 4 C -0.173326 0.146475 -0.176108 5.460202 0.308461 0.485090 5 Br -0.085216 0.030141 -0.085376 0.308461 34.919770 -0.037094 6 H -0.079324 0.027871 -0.079919 0.485090 -0.037094 0.567717 7 H 0.008543 -0.026057 0.402629 -0.028333 -0.002988 0.004614 8 H 0.014486 -0.045433 0.426071 -0.043297 0.005152 -0.006661 9 O -0.030590 0.345732 -0.028976 -0.023514 -0.000078 0.000782 10 H 0.424977 -0.044109 0.014019 -0.042757 0.005149 -0.006626 11 H 0.402898 -0.026111 0.008748 -0.028310 -0.003046 0.004554 7 8 9 10 11 1 C 0.008543 0.014486 -0.030590 0.424977 0.402898 2 C -0.026057 -0.045433 0.345732 -0.044109 -0.026111 3 C 0.402629 0.426071 -0.028976 0.014019 0.008748 4 C -0.028333 -0.043297 -0.023514 -0.042757 -0.028310 5 Br -0.002988 0.005152 -0.000078 0.005149 -0.003046 6 H 0.004614 -0.006661 0.000782 -0.006626 0.004554 7 H 0.526696 -0.027671 0.001989 -0.000463 -0.000924 8 H -0.027671 0.545589 0.001860 -0.000582 -0.000464 9 O 0.001989 0.001860 8.126629 0.001846 0.002000 10 H -0.000463 -0.000582 0.001846 0.545792 -0.027783 11 H -0.000924 -0.000464 0.002000 -0.027783 0.526872 Mulliken charges: 1 1 C -0.352335 2 C 0.379813 3 C -0.354353 4 C 0.115415 5 Br -0.054875 6 H 0.118995 7 H 0.141964 8 H 0.130952 9 O -0.397679 10 H 0.130536 11 H 0.141566 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080232 2 C 0.379813 3 C -0.081437 4 C 0.234411 5 Br -0.054875 9 O -0.397679 APT charges: 1 1 C -0.125107 2 C 0.855675 3 C -0.125259 4 C 0.344144 5 Br -0.281873 6 H -0.038937 7 H 0.049975 8 H 0.006933 9 O -0.741376 10 H 0.006409 11 H 0.049416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069281 2 C 0.855675 3 C -0.068351 4 C 0.305207 5 Br -0.281873 9 O -0.741376 Electronic spatial extent (au): = 1076.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8519 Z= -0.0101 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7113 YY= -62.8528 ZZ= -46.1525 XY= 4.6544 XZ= -0.0040 YZ= -0.0192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9473 ZZ= 5.7530 XY= 4.6544 XZ= -0.0040 YZ= -0.0192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7028 ZZZ= -0.0082 XYY= 11.7018 XXY= -13.4460 XXZ= -0.0037 XZZ= 0.1769 YZZ= -9.3464 YYZ= -0.0249 XYZ= -0.0084 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8766 YYYY= -1141.5240 ZZZZ= -176.9721 XXXY= 46.5556 XXXZ= -0.0021 YYYX= 99.5889 YYYZ= -0.0751 ZZZX= 0.0154 ZZZY= -0.0117 XXYY= -186.1052 XXZZ= -44.9786 YYZZ= -192.2488 XXYZ= 0.0065 YYXZ= -0.0234 ZZXY= 19.0419 N-N= 3.783098068922D+02 E-N=-7.447942817526D+03 KE= 2.801101387239D+03 Exact polarizability: 54.538 -2.977 89.969 -0.006 -0.003 63.914 Approx polarizability: 85.528 -1.167 127.221 -0.020 0.005 92.713 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237563 0.000057238 -0.000993645 2 6 -0.000004303 0.000009686 0.002033580 3 6 -0.000235910 -0.000061178 -0.001003819 4 6 0.000002582 -0.000001399 0.000667097 5 35 0.000000238 -0.000000343 -0.000089248 6 1 -0.000000339 0.000000040 0.000210543 7 1 -0.000074118 0.000110803 -0.000083886 8 1 0.000079800 -0.000159810 -0.000066131 9 8 0.000000476 -0.000003012 -0.000524042 10 1 -0.000080674 0.000158501 -0.000066619 11 1 0.000074685 -0.000110525 -0.000083830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033580 RMS 0.000465266 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3390351333 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000013 -0.000111 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214164 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77235693D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.50D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.75D+01 9.50D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.82D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.18D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.92D-05 8.43D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.18D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.48D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.44D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.10D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81969 -62.47409 -56.29387 -56.28997 -56.28996 Alpha occ. eigenvalues -- -19.14233 -10.28461 -10.25658 -10.20530 -10.20529 Alpha occ. eigenvalues -- -8.69269 -6.52368 -6.51118 -6.51113 -2.63395 Alpha occ. eigenvalues -- -2.63039 -2.63033 -2.62039 -2.62038 -1.07546 Alpha occ. eigenvalues -- -0.89037 -0.78735 -0.71370 -0.63178 -0.55750 Alpha occ. eigenvalues -- -0.51794 -0.48570 -0.46512 -0.43476 -0.42249 Alpha occ. eigenvalues -- -0.38980 -0.38591 -0.36393 -0.29785 -0.29433 Alpha occ. eigenvalues -- -0.26916 Alpha virt. eigenvalues -- -0.06079 -0.02103 -0.00587 0.01737 0.02266 Alpha virt. eigenvalues -- 0.02398 0.04580 0.05351 0.05727 0.06146 Alpha virt. eigenvalues -- 0.06799 0.07466 0.08915 0.09351 0.10012 Alpha virt. eigenvalues -- 0.10199 0.11285 0.11574 0.13721 0.14746 Alpha virt. eigenvalues -- 0.15655 0.16719 0.17164 0.17415 0.20923 Alpha virt. eigenvalues -- 0.21157 0.25030 0.25127 0.25907 0.27069 Alpha virt. eigenvalues -- 0.27130 0.28491 0.30212 0.31548 0.32642 Alpha virt. eigenvalues -- 0.33126 0.34414 0.35077 0.36647 0.39057 Alpha virt. eigenvalues -- 0.40150 0.40615 0.42348 0.42527 0.45034 Alpha virt. eigenvalues -- 0.45906 0.49002 0.50963 0.54358 0.54899 Alpha virt. eigenvalues -- 0.56302 0.58163 0.59758 0.61425 0.62730 Alpha virt. eigenvalues -- 0.64140 0.65057 0.67046 0.67448 0.68040 Alpha virt. eigenvalues -- 0.72963 0.74561 0.76403 0.78294 0.82326 Alpha virt. eigenvalues -- 0.90822 0.91968 0.97765 0.97847 0.99956 Alpha virt. eigenvalues -- 1.03882 1.06132 1.07073 1.08580 1.13848 Alpha virt. eigenvalues -- 1.16448 1.17049 1.18244 1.21273 1.21716 Alpha virt. eigenvalues -- 1.22351 1.24700 1.29236 1.30815 1.34074 Alpha virt. eigenvalues -- 1.36961 1.41087 1.48729 1.49721 1.61578 Alpha virt. eigenvalues -- 1.69549 1.73797 1.75593 1.76373 1.77138 Alpha virt. eigenvalues -- 1.82308 1.84564 1.84691 1.86434 1.92194 Alpha virt. eigenvalues -- 1.93634 1.97235 2.00722 2.02335 2.06807 Alpha virt. eigenvalues -- 2.09563 2.11679 2.21510 2.24676 2.25660 Alpha virt. eigenvalues -- 2.27134 2.29967 2.31607 2.41200 2.43452 Alpha virt. eigenvalues -- 2.52890 2.55866 2.59652 2.66570 2.71055 Alpha virt. eigenvalues -- 2.72949 2.79195 2.79775 2.83716 2.92512 Alpha virt. eigenvalues -- 2.96511 3.05343 3.08223 3.15371 3.16295 Alpha virt. eigenvalues -- 3.21742 3.22650 3.29619 3.33723 3.40719 Alpha virt. eigenvalues -- 3.41726 3.48772 3.50936 3.51089 3.52138 Alpha virt. eigenvalues -- 3.52471 3.58599 3.58973 3.61553 3.64984 Alpha virt. eigenvalues -- 3.68529 3.75186 3.85258 4.02271 4.16203 Alpha virt. eigenvalues -- 4.21165 4.21188 4.28953 4.41686 4.64073 Alpha virt. eigenvalues -- 5.06676 5.20272 5.98426 6.19882 6.21282 Alpha virt. eigenvalues -- 6.29200 6.32057 6.36748 6.79483 6.79852 Alpha virt. eigenvalues -- 6.85456 7.08574 7.20787 7.20854 7.57393 Alpha virt. eigenvalues -- 7.57740 7.77795 23.86134 23.88127 24.04162 Alpha virt. eigenvalues -- 24.07989 48.05186 50.01405 289.78209 289.78700 Alpha virt. eigenvalues -- 290.024261020.87612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579024 -0.013788 0.304495 -0.173549 -0.085380 -0.079056 2 C -0.013788 5.240596 -0.013788 0.145229 0.030150 0.027569 3 C 0.304495 -0.013788 5.579024 -0.173549 -0.085380 -0.079056 4 C -0.173549 0.145229 -0.173549 5.460019 0.308832 0.484592 5 Br -0.085380 0.030150 -0.085380 0.308832 34.920368 -0.037581 6 H -0.079056 0.027569 -0.079056 0.484592 -0.037581 0.567578 7 H 0.008700 -0.025878 0.402711 -0.028516 -0.002945 0.004598 8 H 0.014122 -0.044871 0.425570 -0.042948 0.005157 -0.006622 9 O -0.029946 0.345710 -0.029946 -0.023373 -0.000070 0.000777 10 H 0.425570 -0.044871 0.014122 -0.042948 0.005157 -0.006622 11 H 0.402711 -0.025878 0.008700 -0.028516 -0.002945 0.004598 7 8 9 10 11 1 C 0.008700 0.014122 -0.029946 0.425570 0.402711 2 C -0.025878 -0.044871 0.345710 -0.044871 -0.025878 3 C 0.402711 0.425570 -0.029946 0.014122 0.008700 4 C -0.028516 -0.042948 -0.023373 -0.042948 -0.028516 5 Br -0.002945 0.005157 -0.000070 0.005157 -0.002945 6 H 0.004598 -0.006622 0.000777 -0.006622 0.004598 7 H 0.526696 -0.027709 0.002001 -0.000463 -0.000927 8 H -0.027709 0.545713 0.001872 -0.000583 -0.000463 9 O 0.002001 0.001872 8.126691 0.001872 0.002001 10 H -0.000463 -0.000583 0.001872 0.545713 -0.027709 11 H -0.000927 -0.000463 0.002001 -0.027709 0.526696 Mulliken charges: 1 1 C -0.352903 2 C 0.379819 3 C -0.352903 4 C 0.114727 5 Br -0.055363 6 H 0.119225 7 H 0.141733 8 H 0.130761 9 O -0.397588 10 H 0.130761 11 H 0.141733 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080409 2 C 0.379819 3 C -0.080409 4 C 0.233951 5 Br -0.055363 9 O -0.397588 APT charges: 1 1 C -0.125348 2 C 0.855927 3 C -0.125348 4 C 0.343975 5 Br -0.282422 6 H -0.038816 7 H 0.049949 8 H 0.006648 9 O -0.741162 10 H 0.006648 11 H 0.049949 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068751 2 C 0.855927 3 C -0.068751 4 C 0.305159 5 Br -0.282422 9 O -0.741162 Electronic spatial extent (au): = 1076.1241 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3195 Y= -0.8504 Z= 0.0000 Tot= 1.5697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7255 YY= -62.8424 ZZ= -46.1511 XY= 4.6578 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1808 YY= -10.9361 ZZ= 5.7552 XY= 4.6578 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9815 YYY= -98.6216 ZZZ= -0.0000 XYY= 11.7326 XXY= -13.4630 XXZ= 0.0000 XZZ= 0.1677 YZZ= -9.3488 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8298 YYYY= -1141.4005 ZZZZ= -176.9521 XXXY= 46.5055 XXXZ= 0.0000 YYYX= 99.5609 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -186.1062 XXZZ= -44.9908 YYZZ= -192.2304 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0536 N-N= 3.783390351333D+02 E-N=-7.448003369548D+03 KE= 2.801103614617D+03 Exact polarizability: 54.516 -2.970 89.995 0.000 -0.000 63.902 Approx polarizability: 85.489 -1.172 127.277 -0.000 -0.000 92.698 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414545 0.000000969 0.000117439 2 6 -0.001300682 -0.000406412 0.000000000 3 6 0.000414545 0.000000969 -0.000117439 4 6 0.000581605 -0.000493969 0.000000000 5 35 -0.000232280 -0.000072654 0.000000000 6 1 0.000076516 0.000441251 -0.000000000 7 1 -0.000176984 0.000407091 0.000035849 8 1 0.000076973 -0.000212347 -0.000065545 9 8 0.000245775 0.000140359 -0.000000000 10 1 0.000076973 -0.000212347 0.000065545 11 1 -0.000176984 0.000407091 -0.000035849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300682 RMS 0.000332925 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2804403352 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000013 0.000111 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214164 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76724878D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.46D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.86D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.22D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.08D-05 8.67D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.37D-08 2.74D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.78D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.51D-13 7.77D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.26D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.48 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81982 -62.47421 -56.29400 -56.29009 -56.29008 Alpha occ. eigenvalues -- -19.14223 -10.28454 -10.25673 -10.20529 -10.20528 Alpha occ. eigenvalues -- -8.69281 -6.52381 -6.51129 -6.51124 -2.63408 Alpha occ. eigenvalues -- -2.63051 -2.63045 -2.62050 -2.62049 -1.07531 Alpha occ. eigenvalues -- -0.89007 -0.78732 -0.71356 -0.63199 -0.55727 Alpha occ. eigenvalues -- -0.51758 -0.48551 -0.46472 -0.43486 -0.42250 Alpha occ. eigenvalues -- -0.38976 -0.38602 -0.36401 -0.29780 -0.29441 Alpha occ. eigenvalues -- -0.26896 Alpha virt. eigenvalues -- -0.06043 -0.02120 -0.00581 0.01727 0.02264 Alpha virt. eigenvalues -- 0.02399 0.04573 0.05357 0.05726 0.06131 Alpha virt. eigenvalues -- 0.06802 0.07458 0.08930 0.09356 0.10020 Alpha virt. eigenvalues -- 0.10199 0.11265 0.11575 0.13718 0.14761 Alpha virt. eigenvalues -- 0.15636 0.16708 0.17179 0.17403 0.20912 Alpha virt. eigenvalues -- 0.21133 0.24983 0.25078 0.25929 0.27076 Alpha virt. eigenvalues -- 0.27230 0.28475 0.30244 0.31543 0.32664 Alpha virt. eigenvalues -- 0.33093 0.34441 0.35110 0.36623 0.39054 Alpha virt. eigenvalues -- 0.40103 0.40562 0.42401 0.42529 0.45045 Alpha virt. eigenvalues -- 0.45879 0.49012 0.50982 0.54367 0.54846 Alpha virt. eigenvalues -- 0.56273 0.58172 0.59815 0.61461 0.62776 Alpha virt. eigenvalues -- 0.64132 0.65031 0.67072 0.67406 0.68027 Alpha virt. eigenvalues -- 0.72946 0.74480 0.76470 0.78353 0.82210 Alpha virt. eigenvalues -- 0.90846 0.91931 0.97843 0.97854 0.99763 Alpha virt. eigenvalues -- 1.04004 1.06075 1.07185 1.08601 1.13782 Alpha virt. eigenvalues -- 1.16543 1.17073 1.18254 1.21213 1.21659 Alpha virt. eigenvalues -- 1.22302 1.24663 1.29075 1.30832 1.34088 Alpha virt. eigenvalues -- 1.36936 1.41010 1.48679 1.49796 1.61649 Alpha virt. eigenvalues -- 1.69783 1.73725 1.75608 1.76281 1.77296 Alpha virt. eigenvalues -- 1.82434 1.84284 1.84679 1.86361 1.92158 Alpha virt. eigenvalues -- 1.93402 1.97242 2.00797 2.02382 2.06855 Alpha virt. eigenvalues -- 2.09503 2.11662 2.21626 2.24667 2.25685 Alpha virt. eigenvalues -- 2.27128 2.29843 2.31761 2.41033 2.43365 Alpha virt. eigenvalues -- 2.52880 2.55887 2.59560 2.66680 2.70998 Alpha virt. eigenvalues -- 2.72778 2.79254 2.79728 2.83571 2.92580 Alpha virt. eigenvalues -- 2.96646 3.05246 3.08510 3.15178 3.16554 Alpha virt. eigenvalues -- 3.21758 3.22686 3.29539 3.33716 3.40813 Alpha virt. eigenvalues -- 3.41627 3.48921 3.50838 3.50902 3.52191 Alpha virt. eigenvalues -- 3.52504 3.58683 3.59132 3.61380 3.65034 Alpha virt. eigenvalues -- 3.68553 3.75323 3.85220 4.02266 4.16160 Alpha virt. eigenvalues -- 4.20982 4.21000 4.29022 4.41525 4.63951 Alpha virt. eigenvalues -- 5.06669 5.20250 5.98448 6.19869 6.21288 Alpha virt. eigenvalues -- 6.29208 6.32028 6.36748 6.79488 6.79866 Alpha virt. eigenvalues -- 6.85508 7.08584 7.20779 7.20845 7.57396 Alpha virt. eigenvalues -- 7.57726 7.77865 23.86108 23.88101 24.04058 Alpha virt. eigenvalues -- 24.07785 48.05215 50.01395 289.78210 289.78678 Alpha virt. eigenvalues -- 290.024791020.87648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579914 -0.014696 0.308211 -0.175866 -0.085199 -0.080192 2 C -0.014696 5.239753 -0.014696 0.147679 0.030123 0.028178 3 C 0.308211 -0.014696 5.579914 -0.175866 -0.085199 -0.080192 4 C -0.175866 0.147679 -0.175866 5.460373 0.308078 0.485586 5 Br -0.085199 0.030123 -0.085199 0.308078 34.919177 -0.036611 6 H -0.080192 0.028178 -0.080192 0.485586 -0.036611 0.567858 7 H 0.008592 -0.026289 0.402808 -0.028128 -0.003089 0.004571 8 H 0.014386 -0.044668 0.425469 -0.043104 0.005143 -0.006665 9 O -0.029641 0.345792 -0.029641 -0.023645 -0.000087 0.000787 10 H 0.425469 -0.044668 0.014386 -0.043104 0.005143 -0.006665 11 H 0.402808 -0.026289 0.008592 -0.028128 -0.003089 0.004571 7 8 9 10 11 1 C 0.008592 0.014386 -0.029641 0.425469 0.402808 2 C -0.026289 -0.044668 0.345792 -0.044668 -0.026289 3 C 0.402808 0.425469 -0.029641 0.014386 0.008592 4 C -0.028128 -0.043104 -0.023645 -0.043104 -0.028128 5 Br -0.003089 0.005143 -0.000087 0.005143 -0.003089 6 H 0.004571 -0.006665 0.000787 -0.006665 0.004571 7 H 0.526877 -0.027744 0.001988 -0.000464 -0.000922 8 H -0.027744 0.545668 0.001835 -0.000582 -0.000464 9 O 0.001988 0.001835 8.126554 0.001835 0.001988 10 H -0.000464 -0.000582 0.001835 0.545668 -0.027744 11 H -0.000922 -0.000464 0.001988 -0.027744 0.526877 Mulliken charges: 1 1 C -0.353787 2 C 0.379782 3 C -0.353787 4 C 0.116125 5 Br -0.054390 6 H 0.118773 7 H 0.141800 8 H 0.130725 9 O -0.397767 10 H 0.130725 11 H 0.141800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081262 2 C 0.379782 3 C -0.081262 4 C 0.234898 5 Br -0.054390 9 O -0.397767 APT charges: 1 1 C -0.125019 2 C 0.855412 3 C -0.125019 4 C 0.344308 5 Br -0.281320 6 H -0.039056 7 H 0.049443 8 H 0.006697 9 O -0.741585 10 H 0.006697 11 H 0.049443 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068879 2 C 0.855412 3 C -0.068879 4 C 0.305252 5 Br -0.281320 9 O -0.741585 Electronic spatial extent (au): = 1076.2622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3140 Y= -0.8535 Z= -0.0000 Tot= 1.5669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6972 YY= -62.8632 ZZ= -46.1541 XY= 4.6510 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2076 YY= -10.9583 ZZ= 5.7507 XY= 4.6510 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9764 YYY= -98.7841 ZZZ= 0.0000 XYY= 11.6709 XXY= -13.4290 XXZ= -0.0000 XZZ= 0.1864 YZZ= -9.3443 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9244 YYYY= -1141.6476 ZZZZ= -176.9925 XXXY= 46.6057 XXXZ= -0.0000 YYYX= 99.6170 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.1038 XXZZ= -44.9669 YYZZ= -192.2675 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0303 N-N= 3.782804403352D+02 E-N=-7.447881886361D+03 KE= 2.801099060877D+03 Exact polarizability: 54.562 -2.984 89.943 0.000 -0.000 63.926 Approx polarizability: 85.569 -1.162 127.166 0.000 0.000 92.728 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420817 -0.000003904 -0.000110319 2 6 0.001300463 0.000408410 -0.000000000 3 6 -0.000420817 -0.000003904 0.000110319 4 6 -0.000568377 0.000495354 -0.000000000 5 35 0.000231687 0.000070346 0.000000000 6 1 -0.000086609 -0.000439512 0.000000000 7 1 0.000184024 -0.000404100 -0.000033302 8 1 -0.000078599 0.000211542 0.000066420 9 8 -0.000246378 -0.000141673 0.000000000 10 1 -0.000078599 0.000211542 -0.000066420 11 1 0.000184024 -0.000404100 0.000033302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300463 RMS 0.000332678 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097244222 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 0.000037 Rot= 1.000000 -0.000023 -0.000036 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214121 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76969581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.81D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.89D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20534 -10.20525 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43481 -0.42250 Alpha occ. eigenvalues -- -0.38981 -0.38593 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17170 0.17410 0.20916 Alpha virt. eigenvalues -- 0.21146 0.24988 0.25120 0.25919 0.27071 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39055 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42373 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50971 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56288 0.58168 0.59787 0.61442 0.62752 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72952 0.74522 0.76436 0.78323 0.82267 Alpha virt. eigenvalues -- 0.90834 0.91950 0.97805 0.97853 0.99851 Alpha virt. eigenvalues -- 1.03947 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16494 1.17062 1.18249 1.21244 1.21688 Alpha virt. eigenvalues -- 1.22326 1.24682 1.29157 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36949 1.41046 1.48706 1.49759 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73762 1.75601 1.76320 1.77225 Alpha virt. eigenvalues -- 1.82371 1.84430 1.84686 1.86393 1.92170 Alpha virt. eigenvalues -- 1.93520 1.97236 2.00758 2.02361 2.06833 Alpha virt. eigenvalues -- 2.09535 2.11664 2.21571 2.24671 2.25675 Alpha virt. eigenvalues -- 2.27130 2.29906 2.31684 2.41110 2.43405 Alpha virt. eigenvalues -- 2.52884 2.55877 2.59606 2.66625 2.71026 Alpha virt. eigenvalues -- 2.72863 2.79217 2.79756 2.83644 2.92549 Alpha virt. eigenvalues -- 2.96577 3.05295 3.08361 3.15275 3.16432 Alpha virt. eigenvalues -- 3.21751 3.22670 3.29584 3.33716 3.40764 Alpha virt. eigenvalues -- 3.41676 3.48847 3.50868 3.51017 3.52150 Alpha virt. eigenvalues -- 3.52505 3.58632 3.59063 3.61469 3.65009 Alpha virt. eigenvalues -- 3.68540 3.75251 3.85239 4.02267 4.16180 Alpha virt. eigenvalues -- 4.21002 4.21166 4.28985 4.41605 4.64014 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85481 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77829 23.86121 23.88115 24.04108 Alpha virt. eigenvalues -- 24.07887 48.05200 50.01400 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579867 -0.015289 0.306396 -0.174382 -0.085641 -0.079769 2 C -0.015289 5.240233 -0.013266 0.146477 0.030144 0.027869 3 C 0.306396 -0.013266 5.579074 -0.175056 -0.084955 -0.079463 4 C -0.174382 0.146477 -0.175056 5.460201 0.308465 0.485080 5 Br -0.085641 0.030144 -0.084955 0.308465 34.919770 -0.037095 6 H -0.079769 0.027869 -0.079463 0.485080 -0.037095 0.567715 7 H 0.008588 -0.026558 0.402977 -0.027929 -0.003096 0.004544 8 H 0.014332 -0.045279 0.425765 -0.042903 0.005141 -0.006595 9 O -0.030071 0.345736 -0.029498 -0.023513 -0.000078 0.000782 10 H 0.425270 -0.044258 0.014171 -0.043145 0.005160 -0.006692 11 H 0.402550 -0.025609 0.008702 -0.028719 -0.002938 0.004625 7 8 9 10 11 1 C 0.008588 0.014332 -0.030071 0.425270 0.402550 2 C -0.026558 -0.045279 0.345736 -0.044258 -0.025609 3 C 0.402977 0.425765 -0.029498 0.014171 0.008702 4 C -0.027929 -0.042903 -0.023513 -0.043145 -0.028719 5 Br -0.003096 0.005141 -0.000078 0.005160 -0.002938 6 H 0.004544 -0.006595 0.000782 -0.006692 0.004625 7 H 0.526573 -0.027663 0.001990 -0.000462 -0.000924 8 H -0.027663 0.545379 0.001887 -0.000582 -0.000465 9 O 0.001990 0.001887 8.126627 0.001819 0.001998 10 H -0.000462 -0.000582 0.001819 0.545997 -0.027792 11 H -0.000924 -0.000465 0.001998 -0.027792 0.526992 Mulliken charges: 1 1 C -0.351852 2 C 0.379799 3 C -0.354848 4 C 0.115423 5 Br -0.054877 6 H 0.118999 7 H 0.141961 8 H 0.130981 9 O -0.397680 10 H 0.130513 11 H 0.141580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079758 2 C 0.379799 3 C -0.081906 4 C 0.234422 5 Br -0.054877 9 O -0.397680 APT charges: 1 1 C -0.125120 2 C 0.855673 3 C -0.125262 4 C 0.344146 5 Br -0.281871 6 H -0.038937 7 H 0.049688 8 H 0.006705 9 O -0.741376 10 H 0.006644 11 H 0.049710 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068766 2 C 0.855673 3 C -0.068869 4 C 0.305210 5 Br -0.281871 9 O -0.741376 Electronic spatial extent (au): = 1076.1932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0009 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7114 YY= -62.8528 ZZ= -46.1527 XY= 4.6544 XZ= 0.0155 YZ= -0.0182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9472 ZZ= 5.7529 XY= 4.6544 XZ= 0.0155 YZ= -0.0182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= 0.0066 XYY= 11.7017 XXY= -13.4460 XXZ= 0.0017 XZZ= 0.1770 YZZ= -9.3466 YYZ= -0.0474 XYZ= 0.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8768 YYYY= -1141.5242 ZZZZ= -176.9734 XXXY= 46.5555 XXXZ= 0.0300 YYYX= 99.5889 YYYZ= -0.0437 ZZZX= 0.0295 ZZZY= -0.0484 XXYY= -186.1052 XXZZ= -44.9789 YYZZ= -192.2491 XXYZ= -0.0088 YYXZ= -0.0160 ZZXY= 19.0418 N-N= 3.783097244222D+02 E-N=-7.447942585032D+03 KE= 2.801101323304D+03 Exact polarizability: 54.539 -2.977 89.969 0.012 -0.005 63.914 Approx polarizability: 85.529 -1.168 127.222 0.009 0.009 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390148 -0.001221890 0.000101625 2 6 -0.000000684 0.000000987 0.000139909 3 6 -0.000393694 0.001219848 0.000083541 4 6 0.000001788 -0.000000472 0.000053233 5 35 0.000000336 -0.000000415 0.000031090 6 1 -0.000000921 0.000000264 -0.000215235 7 1 0.000207516 -0.000396660 0.000005194 8 1 0.000150191 -0.000364515 -0.000035395 9 8 -0.000000308 -0.000000106 -0.000120329 10 1 -0.000156169 0.000362018 -0.000042884 11 1 -0.000198203 0.000400941 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221890 RMS 0.000352660 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3097244234 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 -0.000037 Rot= 1.000000 0.000023 0.000036 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214121 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76969581D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.81D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20534 -10.20525 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43481 -0.42250 Alpha occ. eigenvalues -- -0.38981 -0.38593 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17170 0.17410 0.20916 Alpha virt. eigenvalues -- 0.21146 0.24988 0.25120 0.25919 0.27071 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39055 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42373 0.42529 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50971 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56288 0.58168 0.59787 0.61442 0.62752 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67428 0.68032 Alpha virt. eigenvalues -- 0.72952 0.74522 0.76436 0.78323 0.82267 Alpha virt. eigenvalues -- 0.90834 0.91950 0.97805 0.97853 0.99851 Alpha virt. eigenvalues -- 1.03947 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16494 1.17062 1.18249 1.21244 1.21688 Alpha virt. eigenvalues -- 1.22326 1.24682 1.29157 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36949 1.41046 1.48706 1.49759 1.61613 Alpha virt. eigenvalues -- 1.69665 1.73762 1.75601 1.76320 1.77225 Alpha virt. eigenvalues -- 1.82371 1.84430 1.84686 1.86393 1.92170 Alpha virt. eigenvalues -- 1.93520 1.97236 2.00758 2.02361 2.06833 Alpha virt. eigenvalues -- 2.09535 2.11664 2.21571 2.24671 2.25675 Alpha virt. eigenvalues -- 2.27130 2.29906 2.31684 2.41110 2.43405 Alpha virt. eigenvalues -- 2.52884 2.55877 2.59606 2.66625 2.71026 Alpha virt. eigenvalues -- 2.72863 2.79217 2.79756 2.83644 2.92549 Alpha virt. eigenvalues -- 2.96577 3.05295 3.08361 3.15275 3.16432 Alpha virt. eigenvalues -- 3.21751 3.22670 3.29584 3.33716 3.40764 Alpha virt. eigenvalues -- 3.41676 3.48847 3.50868 3.51017 3.52150 Alpha virt. eigenvalues -- 3.52505 3.58632 3.59063 3.61469 3.65009 Alpha virt. eigenvalues -- 3.68540 3.75251 3.85239 4.02267 4.16180 Alpha virt. eigenvalues -- 4.21002 4.21166 4.28985 4.41605 4.64014 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85481 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77829 23.86121 23.88115 24.04108 Alpha virt. eigenvalues -- 24.07887 48.05200 50.01400 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579074 -0.013266 0.306396 -0.175056 -0.084955 -0.079463 2 C -0.013266 5.240233 -0.015289 0.146477 0.030144 0.027869 3 C 0.306396 -0.015289 5.579867 -0.174382 -0.085641 -0.079769 4 C -0.175056 0.146477 -0.174382 5.460201 0.308465 0.485080 5 Br -0.084955 0.030144 -0.085641 0.308465 34.919770 -0.037095 6 H -0.079463 0.027869 -0.079769 0.485080 -0.037095 0.567715 7 H 0.008702 -0.025609 0.402550 -0.028719 -0.002938 0.004625 8 H 0.014171 -0.044258 0.425270 -0.043145 0.005160 -0.006692 9 O -0.029498 0.345736 -0.030071 -0.023513 -0.000078 0.000782 10 H 0.425765 -0.045279 0.014332 -0.042903 0.005141 -0.006595 11 H 0.402977 -0.026558 0.008588 -0.027929 -0.003096 0.004544 7 8 9 10 11 1 C 0.008702 0.014171 -0.029498 0.425765 0.402977 2 C -0.025609 -0.044258 0.345736 -0.045279 -0.026558 3 C 0.402550 0.425270 -0.030071 0.014332 0.008588 4 C -0.028719 -0.043145 -0.023513 -0.042903 -0.027929 5 Br -0.002938 0.005160 -0.000078 0.005141 -0.003096 6 H 0.004625 -0.006692 0.000782 -0.006595 0.004544 7 H 0.526992 -0.027792 0.001998 -0.000465 -0.000924 8 H -0.027792 0.545997 0.001819 -0.000582 -0.000462 9 O 0.001998 0.001819 8.126627 0.001887 0.001990 10 H -0.000465 -0.000582 0.001887 0.545379 -0.027663 11 H -0.000924 -0.000462 0.001990 -0.027663 0.526573 Mulliken charges: 1 1 C -0.354848 2 C 0.379799 3 C -0.351852 4 C 0.115423 5 Br -0.054877 6 H 0.118999 7 H 0.141580 8 H 0.130513 9 O -0.397680 10 H 0.130981 11 H 0.141961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081906 2 C 0.379799 3 C -0.079758 4 C 0.234422 5 Br -0.054877 9 O -0.397680 APT charges: 1 1 C -0.125262 2 C 0.855673 3 C -0.125120 4 C 0.344146 5 Br -0.281871 6 H -0.038937 7 H 0.049710 8 H 0.006644 9 O -0.741376 10 H 0.006705 11 H 0.049688 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068869 2 C 0.855673 3 C -0.068766 4 C 0.305210 5 Br -0.281871 9 O -0.741376 Electronic spatial extent (au): = 1076.1932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0009 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7114 YY= -62.8528 ZZ= -46.1527 XY= 4.6544 XZ= -0.0155 YZ= 0.0182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9472 ZZ= 5.7529 XY= 4.6544 XZ= -0.0155 YZ= 0.0182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7030 ZZZ= -0.0066 XYY= 11.7017 XXY= -13.4460 XXZ= -0.0017 XZZ= 0.1770 YZZ= -9.3466 YYZ= 0.0474 XYZ= -0.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8768 YYYY= -1141.5242 ZZZZ= -176.9734 XXXY= 46.5555 XXXZ= -0.0300 YYYX= 99.5889 YYYZ= 0.0437 ZZZX= -0.0295 ZZZY= 0.0484 XXYY= -186.1052 XXZZ= -44.9789 YYZZ= -192.2491 XXYZ= 0.0088 YYXZ= 0.0160 ZZXY= 19.0418 N-N= 3.783097244234D+02 E-N=-7.447942585034D+03 KE= 2.801101323304D+03 Exact polarizability: 54.539 -2.977 89.969 -0.012 0.005 63.914 Approx polarizability: 85.529 -1.168 127.222 -0.009 -0.009 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393694 0.001219848 -0.000083541 2 6 -0.000000684 0.000000987 -0.000139909 3 6 0.000390148 -0.001221890 -0.000101625 4 6 0.000001788 -0.000000472 -0.000053233 5 35 0.000000336 -0.000000415 -0.000031090 6 1 -0.000000921 0.000000264 0.000215235 7 1 -0.000198203 0.000400941 0.000000749 8 1 -0.000156169 0.000362018 0.000042884 9 8 -0.000000308 -0.000000106 0.000120329 10 1 0.000150191 -0.000364515 0.000035395 11 1 0.000207516 -0.000396660 -0.000005194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221890 RMS 0.000352660 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3078128896 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000085 -0.000185 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214044 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76832424D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.46D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.19D-02 1.60D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.94D-05 8.43D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.22D-08 2.72D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.49D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.43D-13 7.75D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.07D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.48 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81969 -62.47408 -56.29387 -56.28997 -56.28995 Alpha occ. eigenvalues -- -19.14229 -10.28465 -10.25656 -10.20532 -10.20531 Alpha occ. eigenvalues -- -8.69269 -6.52368 -6.51117 -6.51113 -2.63395 Alpha occ. eigenvalues -- -2.63038 -2.63032 -2.62039 -2.62038 -1.07560 Alpha occ. eigenvalues -- -0.89005 -0.78733 -0.71361 -0.63180 -0.55764 Alpha occ. eigenvalues -- -0.51756 -0.48566 -0.46521 -0.43480 -0.42259 Alpha occ. eigenvalues -- -0.38926 -0.38605 -0.36393 -0.29776 -0.29432 Alpha occ. eigenvalues -- -0.26926 Alpha virt. eigenvalues -- -0.06066 -0.02116 -0.00582 0.01736 0.02262 Alpha virt. eigenvalues -- 0.02405 0.04577 0.05352 0.05725 0.06140 Alpha virt. eigenvalues -- 0.06802 0.07478 0.08922 0.09355 0.10005 Alpha virt. eigenvalues -- 0.10201 0.11279 0.11579 0.13707 0.14752 Alpha virt. eigenvalues -- 0.15658 0.16710 0.17190 0.17381 0.20893 Alpha virt. eigenvalues -- 0.21112 0.25064 0.25119 0.25925 0.27065 Alpha virt. eigenvalues -- 0.27169 0.28490 0.30229 0.31539 0.32684 Alpha virt. eigenvalues -- 0.33112 0.34432 0.35103 0.36625 0.39056 Alpha virt. eigenvalues -- 0.40117 0.40576 0.42373 0.42519 0.45058 Alpha virt. eigenvalues -- 0.45898 0.48997 0.50940 0.54355 0.54824 Alpha virt. eigenvalues -- 0.56277 0.58173 0.59811 0.61403 0.62710 Alpha virt. eigenvalues -- 0.64143 0.65040 0.67059 0.67466 0.68038 Alpha virt. eigenvalues -- 0.72975 0.74527 0.76425 0.78318 0.82130 Alpha virt. eigenvalues -- 0.90836 0.92039 0.97772 0.97782 0.99912 Alpha virt. eigenvalues -- 1.03992 1.06122 1.07070 1.08591 1.13820 Alpha virt. eigenvalues -- 1.16518 1.17040 1.18230 1.21217 1.21680 Alpha virt. eigenvalues -- 1.22303 1.24714 1.29160 1.30815 1.34025 Alpha virt. eigenvalues -- 1.36899 1.41035 1.48819 1.49783 1.61568 Alpha virt. eigenvalues -- 1.69724 1.73758 1.75606 1.76384 1.77276 Alpha virt. eigenvalues -- 1.82339 1.84420 1.84666 1.86398 1.92135 Alpha virt. eigenvalues -- 1.93520 1.97162 2.00854 2.02367 2.06810 Alpha virt. eigenvalues -- 2.09468 2.11601 2.21578 2.24735 2.25690 Alpha virt. eigenvalues -- 2.27158 2.29882 2.31689 2.40949 2.43392 Alpha virt. eigenvalues -- 2.52869 2.55915 2.59620 2.66631 2.71070 Alpha virt. eigenvalues -- 2.72725 2.79189 2.79719 2.83743 2.92252 Alpha virt. eigenvalues -- 2.96481 3.05320 3.08186 3.15363 3.16471 Alpha virt. eigenvalues -- 3.21689 3.22648 3.29693 3.33583 3.40678 Alpha virt. eigenvalues -- 3.41709 3.48862 3.50829 3.51048 3.52059 Alpha virt. eigenvalues -- 3.52500 3.58621 3.59239 3.61594 3.64962 Alpha virt. eigenvalues -- 3.68576 3.75258 3.85213 4.02272 4.16106 Alpha virt. eigenvalues -- 4.21063 4.21147 4.28816 4.41655 4.63948 Alpha virt. eigenvalues -- 5.06685 5.20268 5.98508 6.19883 6.21285 Alpha virt. eigenvalues -- 6.29167 6.32051 6.36752 6.79495 6.79870 Alpha virt. eigenvalues -- 6.85457 7.08624 7.20788 7.20850 7.57396 Alpha virt. eigenvalues -- 7.57734 7.77813 23.86014 23.88178 24.04164 Alpha virt. eigenvalues -- 24.07966 48.05192 50.01419 289.78211 289.78692 Alpha virt. eigenvalues -- 290.024321020.87619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578821 -0.017296 0.306395 -0.172321 -0.085663 -0.079268 2 C -0.017296 5.244874 -0.017296 0.147874 0.030532 0.027802 3 C 0.306395 -0.017296 5.578821 -0.172321 -0.085663 -0.079268 4 C -0.172321 0.147874 -0.172321 5.456204 0.308538 0.484632 5 Br -0.085663 0.030532 -0.085663 0.308538 34.920401 -0.037274 6 H -0.079268 0.027802 -0.079268 0.484632 -0.037274 0.567803 7 H 0.008746 -0.026027 0.402886 -0.028526 -0.003011 0.004582 8 H 0.014247 -0.044296 0.425219 -0.043187 0.005174 -0.006666 9 O -0.029523 0.345492 -0.029523 -0.023888 -0.000086 0.000780 10 H 0.425219 -0.044296 0.014247 -0.043187 0.005174 -0.006666 11 H 0.402886 -0.026027 0.008746 -0.028526 -0.003011 0.004582 7 8 9 10 11 1 C 0.008746 0.014247 -0.029523 0.425219 0.402886 2 C -0.026027 -0.044296 0.345492 -0.044296 -0.026027 3 C 0.402886 0.425219 -0.029523 0.014247 0.008746 4 C -0.028526 -0.043187 -0.023888 -0.043187 -0.028526 5 Br -0.003011 0.005174 -0.000086 0.005174 -0.003011 6 H 0.004582 -0.006666 0.000780 -0.006666 0.004582 7 H 0.526850 -0.027803 0.001994 -0.000462 -0.000924 8 H -0.027803 0.545959 0.001817 -0.000585 -0.000462 9 O 0.001994 0.001817 8.126427 0.001817 0.001994 10 H -0.000462 -0.000585 0.001817 0.545959 -0.027803 11 H -0.000924 -0.000462 0.001994 -0.027803 0.526850 Mulliken charges: 1 1 C -0.352243 2 C 0.378665 3 C -0.352243 4 C 0.114709 5 Br -0.055111 6 H 0.118962 7 H 0.141696 8 H 0.130584 9 O -0.397301 10 H 0.130584 11 H 0.141696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079962 2 C 0.378665 3 C -0.079962 4 C 0.233671 5 Br -0.055111 9 O -0.397301 APT charges: 1 1 C -0.124925 2 C 0.856151 3 C -0.124925 4 C 0.343113 5 Br -0.282386 6 H -0.039114 7 H 0.049792 8 H 0.006641 9 O -0.740779 10 H 0.006641 11 H 0.049792 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068492 2 C 0.856151 3 C -0.068492 4 C 0.303998 5 Br -0.282386 9 O -0.740779 Electronic spatial extent (au): = 1076.1482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3182 Y= -0.8531 Z= 0.0000 Tot= 1.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7068 YY= -62.8652 ZZ= -46.1456 XY= 4.6477 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1990 YY= -10.9593 ZZ= 5.7603 XY= 4.6477 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9849 YYY= -98.6573 ZZZ= -0.0000 XYY= 11.6731 XXY= -13.4399 XXZ= -0.0000 XZZ= 0.1891 YZZ= -9.3744 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8992 YYYY= -1141.3521 ZZZZ= -176.9381 XXXY= 46.5585 XXXZ= 0.0000 YYYX= 99.5231 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.0895 XXZZ= -44.9652 YYZZ= -192.3464 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0449 N-N= 3.783078128896D+02 E-N=-7.447940857045D+03 KE= 2.801101742936D+03 Exact polarizability: 54.546 -2.983 89.964 0.000 -0.000 63.916 Approx polarizability: 85.547 -1.180 127.210 -0.000 -0.000 92.724 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000786921 -0.001265581 0.000040235 2 6 0.000147996 0.000104828 0.000000000 3 6 0.000786921 -0.001265581 -0.000040235 4 6 -0.000733433 0.000410046 -0.000000000 5 35 -0.000053282 -0.000057593 -0.000000000 6 1 -0.000058400 0.000185866 0.000000000 7 1 -0.000108627 0.000180954 0.000082713 8 1 -0.000229232 0.000506308 0.000024401 9 8 -0.000201005 0.000513491 -0.000000000 10 1 -0.000229232 0.000506308 -0.000024401 11 1 -0.000108627 0.000180954 -0.000082713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265581 RMS 0.000435334 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3116695460 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000085 0.000185 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214044 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77126888D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.51D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.06D-05 8.67D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.34D-08 2.74D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.77D-11 1.21D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.51D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.29D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81982 -62.47421 -56.29400 -56.29010 -56.29008 Alpha occ. eigenvalues -- -19.14227 -10.28449 -10.25675 -10.20528 -10.20526 Alpha occ. eigenvalues -- -8.69281 -6.52381 -6.51129 -6.51124 -2.63408 Alpha occ. eigenvalues -- -2.63051 -2.63045 -2.62050 -2.62049 -1.07518 Alpha occ. eigenvalues -- -0.89040 -0.78734 -0.71366 -0.63197 -0.55714 Alpha occ. eigenvalues -- -0.51796 -0.48555 -0.46463 -0.43483 -0.42240 Alpha occ. eigenvalues -- -0.39028 -0.38588 -0.36402 -0.29790 -0.29443 Alpha occ. eigenvalues -- -0.26886 Alpha virt. eigenvalues -- -0.06055 -0.02107 -0.00586 0.01728 0.02269 Alpha virt. eigenvalues -- 0.02392 0.04576 0.05356 0.05728 0.06137 Alpha virt. eigenvalues -- 0.06798 0.07445 0.08923 0.09351 0.10027 Alpha virt. eigenvalues -- 0.10197 0.11270 0.11570 0.13733 0.14756 Alpha virt. eigenvalues -- 0.15633 0.16717 0.17153 0.17437 0.20942 Alpha virt. eigenvalues -- 0.21178 0.24948 0.25087 0.25911 0.27080 Alpha virt. eigenvalues -- 0.27192 0.28476 0.30227 0.31551 0.32622 Alpha virt. eigenvalues -- 0.33107 0.34424 0.35083 0.36644 0.39055 Alpha virt. eigenvalues -- 0.40135 0.40601 0.42375 0.42536 0.45021 Alpha virt. eigenvalues -- 0.45885 0.49017 0.51006 0.54370 0.54920 Alpha virt. eigenvalues -- 0.56298 0.58162 0.59764 0.61483 0.62796 Alpha virt. eigenvalues -- 0.64128 0.65048 0.67061 0.67388 0.68025 Alpha virt. eigenvalues -- 0.72933 0.74513 0.76448 0.78328 0.82407 Alpha virt. eigenvalues -- 0.90833 0.91859 0.97839 0.97934 0.99794 Alpha virt. eigenvalues -- 1.03891 1.06086 1.07186 1.08590 1.13809 Alpha virt. eigenvalues -- 1.16463 1.17083 1.18267 1.21272 1.21694 Alpha virt. eigenvalues -- 1.22357 1.24650 1.29150 1.30833 1.34137 Alpha virt. eigenvalues -- 1.36999 1.41062 1.48593 1.49735 1.61658 Alpha virt. eigenvalues -- 1.69608 1.73767 1.75596 1.76268 1.77160 Alpha virt. eigenvalues -- 1.82401 1.84436 1.84708 1.86388 1.92214 Alpha virt. eigenvalues -- 1.93516 1.97291 2.00671 2.02349 2.06857 Alpha virt. eigenvalues -- 2.09608 2.11731 2.21559 2.24607 2.25658 Alpha virt. eigenvalues -- 2.27098 2.29928 2.31681 2.41292 2.43424 Alpha virt. eigenvalues -- 2.52898 2.55836 2.59592 2.66620 2.70982 Alpha virt. eigenvalues -- 2.73007 2.79255 2.79786 2.83547 2.92830 Alpha virt. eigenvalues -- 2.96690 3.05262 3.08548 3.15190 3.16384 Alpha virt. eigenvalues -- 3.21810 3.22686 3.29468 3.33853 3.40852 Alpha virt. eigenvalues -- 3.41642 3.48825 3.50942 3.50948 3.52272 Alpha virt. eigenvalues -- 3.52479 3.58661 3.58870 3.61345 3.65056 Alpha virt. eigenvalues -- 3.68503 3.75245 3.85264 4.02263 4.16258 Alpha virt. eigenvalues -- 4.21042 4.21081 4.29143 4.41568 4.64074 Alpha virt. eigenvalues -- 5.06660 5.20256 5.98364 6.19868 6.21284 Alpha virt. eigenvalues -- 6.29240 6.32033 6.36744 6.79476 6.79848 Alpha virt. eigenvalues -- 6.85505 7.08533 7.20777 7.20849 7.57393 Alpha virt. eigenvalues -- 7.57732 7.77847 23.86226 23.88055 24.04054 Alpha virt. eigenvalues -- 24.07809 48.05208 50.01382 289.78208 289.78686 Alpha virt. eigenvalues -- 290.024731020.87640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580023 -0.011169 0.306325 -0.177062 -0.084927 -0.079965 2 C -0.011169 5.235497 -0.011169 0.145008 0.029750 0.027935 3 C 0.306325 -0.011169 5.580023 -0.177062 -0.084927 -0.079965 4 C -0.177062 0.145008 -0.177062 5.464191 0.308385 0.485534 5 Br -0.084927 0.029750 -0.084927 0.308385 34.919138 -0.036916 6 H -0.079965 0.027935 -0.079965 0.485534 -0.036916 0.567626 7 H 0.008547 -0.026143 0.402649 -0.028120 -0.003024 0.004586 8 H 0.014260 -0.045244 0.425817 -0.042868 0.005127 -0.006621 9 O -0.030048 0.345982 -0.030048 -0.023135 -0.000071 0.000784 10 H 0.425817 -0.045244 0.014260 -0.042868 0.005127 -0.006621 11 H 0.402649 -0.026143 0.008547 -0.028120 -0.003024 0.004586 7 8 9 10 11 1 C 0.008547 0.014260 -0.030048 0.425817 0.402649 2 C -0.026143 -0.045244 0.345982 -0.045244 -0.026143 3 C 0.402649 0.425817 -0.030048 0.014260 0.008547 4 C -0.028120 -0.042868 -0.023135 -0.042868 -0.028120 5 Br -0.003024 0.005127 -0.000071 0.005127 -0.003024 6 H 0.004586 -0.006621 0.000784 -0.006621 0.004586 7 H 0.526714 -0.027651 0.001994 -0.000465 -0.000924 8 H -0.027651 0.545417 0.001891 -0.000580 -0.000465 9 O 0.001994 0.001891 8.126824 0.001891 0.001994 10 H -0.000465 -0.000580 0.001891 0.545417 -0.027651 11 H -0.000924 -0.000465 0.001994 -0.027651 0.526714 Mulliken charges: 1 1 C -0.354450 2 C 0.380938 3 C -0.354450 4 C 0.116117 5 Br -0.054640 6 H 0.119036 7 H 0.141838 8 H 0.130915 9 O -0.398057 10 H 0.130915 11 H 0.141838 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081697 2 C 0.380938 3 C -0.081697 4 C 0.235152 5 Br -0.054640 9 O -0.398057 APT charges: 1 1 C -0.125460 2 C 0.855191 3 C -0.125460 4 C 0.345179 5 Br -0.281356 6 H -0.038760 7 H 0.049602 8 H 0.006716 9 O -0.741971 10 H 0.006716 11 H 0.049602 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069142 2 C 0.855191 3 C -0.069142 4 C 0.306419 5 Br -0.281356 9 O -0.741971 Electronic spatial extent (au): = 1076.2382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3152 Y= -0.8508 Z= -0.0000 Tot= 1.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7159 YY= -62.8404 ZZ= -46.1598 XY= 4.6610 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1895 YY= -10.9351 ZZ= 5.7456 XY= 4.6610 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9731 YYY= -98.7484 ZZZ= 0.0000 XYY= 11.7303 XXY= -13.4523 XXZ= 0.0000 XZZ= 0.1646 YZZ= -9.3191 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8544 YYYY= -1141.6955 ZZZZ= -177.0090 XXXY= 46.5525 XXXZ= -0.0000 YYYX= 99.6547 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.1211 XXZZ= -44.9926 YYZZ= -192.1521 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 19.0385 N-N= 3.783116695460D+02 E-N=-7.447944398192D+03 KE= 2.801100926309D+03 Exact polarizability: 54.531 -2.971 89.974 0.000 -0.000 63.913 Approx polarizability: 85.511 -1.155 127.233 0.000 0.000 92.703 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781567 0.001268753 -0.000019532 2 6 -0.000148921 -0.000103647 -0.000000000 3 6 -0.000781567 0.001268753 0.000019532 4 6 0.000736601 -0.000412972 0.000000000 5 35 0.000053962 0.000057224 -0.000000000 6 1 0.000058382 -0.000185493 -0.000000000 7 1 0.000111668 -0.000179427 -0.000080003 8 1 0.000219945 -0.000510491 -0.000013172 9 8 0.000199884 -0.000512782 0.000000000 10 1 0.000219945 -0.000510491 0.000013172 11 1 0.000111668 -0.000179427 0.000080003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268753 RMS 0.000435379 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3096761610 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 -0.000104 Rot= 1.000000 0.000008 -0.000121 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214004 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76984945D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.89D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.22D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25666 -10.20542 -10.20516 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71364 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46492 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38979 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02399 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08922 0.09354 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11274 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17169 0.17412 0.20917 Alpha virt. eigenvalues -- 0.21146 0.25007 0.25102 0.25918 0.27071 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36634 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40590 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54873 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62754 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68033 Alpha virt. eigenvalues -- 0.72953 0.74521 0.76436 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90833 0.91949 0.97810 0.97853 0.99850 Alpha virt. eigenvalues -- 1.03944 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17060 1.18249 1.21244 1.21682 Alpha virt. eigenvalues -- 1.22329 1.24682 1.29155 1.30823 1.34078 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69663 1.73762 1.75602 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82370 1.84432 1.84686 1.86395 1.92174 Alpha virt. eigenvalues -- 1.93520 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21569 2.24670 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29902 2.31684 2.41116 2.43412 Alpha virt. eigenvalues -- 2.52885 2.55877 2.59606 2.66622 2.71026 Alpha virt. eigenvalues -- 2.72865 2.79216 2.79755 2.83648 2.92546 Alpha virt. eigenvalues -- 2.96576 3.05287 3.08372 3.15274 3.16427 Alpha virt. eigenvalues -- 3.21751 3.22667 3.29582 3.33720 3.40764 Alpha virt. eigenvalues -- 3.41675 3.48836 3.50891 3.50997 3.52163 Alpha virt. eigenvalues -- 3.52492 3.58642 3.59048 3.61473 3.65009 Alpha virt. eigenvalues -- 3.68541 3.75254 3.85239 4.02268 4.16181 Alpha virt. eigenvalues -- 4.21035 4.21126 4.28993 4.41607 4.64005 Alpha virt. eigenvalues -- 5.06673 5.20263 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32044 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85483 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86121 23.88111 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580404 -0.015072 0.306347 -0.175199 -0.085223 -0.079183 2 C -0.015072 5.240166 -0.013375 0.146446 0.030142 0.027872 3 C 0.306347 -0.013375 5.578386 -0.174156 -0.085371 -0.080065 4 C -0.175199 0.146446 -0.174156 5.460194 0.308468 0.485081 5 Br -0.085223 0.030142 -0.085371 0.308468 34.919771 -0.037094 6 H -0.079183 0.027872 -0.080065 0.485081 -0.037094 0.567712 7 H 0.008379 -0.025713 0.402239 -0.027932 -0.002999 0.004618 8 H 0.014554 -0.045220 0.426097 -0.043389 0.005163 -0.006648 9 O -0.029449 0.345738 -0.030123 -0.023511 -0.000078 0.000782 10 H 0.424956 -0.044326 0.013961 -0.042675 0.005137 -0.006638 11 H 0.403285 -0.026449 0.008905 -0.028705 -0.003034 0.004551 7 8 9 10 11 1 C 0.008379 0.014554 -0.029449 0.424956 0.403285 2 C -0.025713 -0.045220 0.345738 -0.044326 -0.026449 3 C 0.402239 0.426097 -0.030123 0.013961 0.008905 4 C -0.027932 -0.043389 -0.023511 -0.042675 -0.028705 5 Br -0.002999 0.005163 -0.000078 0.005137 -0.003034 6 H 0.004618 -0.006648 0.000782 -0.006638 0.004551 7 H 0.526995 -0.027735 0.001999 -0.000465 -0.000924 8 H -0.027735 0.545720 0.001877 -0.000583 -0.000462 9 O 0.001999 0.001877 8.126626 0.001830 0.001989 10 H -0.000465 -0.000583 0.001830 0.545652 -0.027717 11 H -0.000924 -0.000462 0.001989 -0.027717 0.526570 Mulliken charges: 1 1 C -0.353800 2 C 0.379789 3 C -0.352845 4 C 0.115378 5 Br -0.054881 6 H 0.119013 7 H 0.141539 8 H 0.130627 9 O -0.397680 10 H 0.130866 11 H 0.141992 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080941 2 C 0.379789 3 C -0.080678 4 C 0.234391 5 Br -0.054881 9 O -0.397680 APT charges: 1 1 C -0.124978 2 C 0.855664 3 C -0.125380 4 C 0.344133 5 Br -0.281872 6 H -0.038928 7 H 0.049392 8 H 0.006485 9 O -0.741375 10 H 0.006863 11 H 0.049997 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068119 2 C 0.855664 3 C -0.069503 4 C 0.305205 5 Br -0.281872 9 O -0.741375 Electronic spatial extent (au): = 1076.1932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8519 Z= 0.0026 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7115 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= -0.0166 YZ= 0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1941 YY= -10.9473 ZZ= 5.7531 XY= 4.6544 XZ= -0.0166 YZ= 0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9786 YYY= -98.7029 ZZZ= 0.0317 XYY= 11.7018 XXY= -13.4460 XXZ= -0.0103 XZZ= 0.1771 YZZ= -9.3464 YYZ= -0.0106 XYZ= -0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8780 YYYY= -1141.5240 ZZZZ= -176.9720 XXXY= 46.5555 XXXZ= -0.0285 YYYX= 99.5889 YYYZ= 0.0010 ZZZX= 0.0119 ZZZY= 0.0026 XXYY= -186.1053 XXZZ= -44.9785 YYZZ= -192.2489 XXYZ= 0.0175 YYXZ= -0.0065 ZZXY= 19.0419 N-N= 3.783096761610D+02 E-N=-7.447942515506D+03 KE= 2.801101336083D+03 Exact polarizability: 54.539 -2.977 89.969 -0.013 -0.013 63.914 Approx polarizability: 85.529 -1.167 127.221 -0.022 -0.015 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570149 -0.000192962 0.000581582 2 6 -0.000000575 0.000001520 -0.000699764 3 6 -0.000571898 0.000195771 0.000576520 4 6 0.000020021 -0.000005099 -0.001595985 5 35 -0.000000072 0.000000037 0.000063097 6 1 -0.000016060 0.000001101 0.000887052 7 1 -0.000012946 0.000071164 -0.000065368 8 1 0.000103848 -0.000217216 0.000083504 9 8 -0.000000282 -0.000000227 0.000152448 10 1 -0.000105574 0.000217322 0.000082353 11 1 0.000013390 -0.000071411 -0.000065439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595985 RMS 0.000404486 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3096761509 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 0.000104 Rot= 1.000000 -0.000008 0.000121 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214004 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76984942D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.46D-13 7.86D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25666 -10.20542 -10.20516 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71364 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46492 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38979 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02399 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08922 0.09354 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11274 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17169 0.17412 0.20917 Alpha virt. eigenvalues -- 0.21146 0.25007 0.25102 0.25918 0.27071 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36634 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40590 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45892 0.49007 0.50972 0.54363 0.54873 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61443 0.62754 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67060 0.67427 0.68033 Alpha virt. eigenvalues -- 0.72953 0.74521 0.76436 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90833 0.91949 0.97810 0.97853 0.99850 Alpha virt. eigenvalues -- 1.03944 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17060 1.18249 1.21244 1.21682 Alpha virt. eigenvalues -- 1.22329 1.24682 1.29155 1.30823 1.34078 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49760 1.61613 Alpha virt. eigenvalues -- 1.69663 1.73762 1.75602 1.76325 1.77217 Alpha virt. eigenvalues -- 1.82370 1.84432 1.84686 1.86395 1.92174 Alpha virt. eigenvalues -- 1.93520 1.97237 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09536 2.11666 2.21569 2.24670 2.25674 Alpha virt. eigenvalues -- 2.27131 2.29902 2.31684 2.41116 2.43412 Alpha virt. eigenvalues -- 2.52885 2.55877 2.59606 2.66622 2.71026 Alpha virt. eigenvalues -- 2.72865 2.79216 2.79755 2.83648 2.92546 Alpha virt. eigenvalues -- 2.96576 3.05287 3.08372 3.15274 3.16427 Alpha virt. eigenvalues -- 3.21751 3.22667 3.29582 3.33720 3.40764 Alpha virt. eigenvalues -- 3.41675 3.48836 3.50891 3.50997 3.52163 Alpha virt. eigenvalues -- 3.52492 3.58642 3.59048 3.61473 3.65009 Alpha virt. eigenvalues -- 3.68541 3.75254 3.85239 4.02268 4.16181 Alpha virt. eigenvalues -- 4.21035 4.21126 4.28993 4.41607 4.64005 Alpha virt. eigenvalues -- 5.06673 5.20263 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32044 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85483 7.08579 7.20783 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86121 23.88111 24.04111 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578386 -0.013375 0.306347 -0.174156 -0.085371 -0.080065 2 C -0.013375 5.240166 -0.015072 0.146446 0.030142 0.027872 3 C 0.306347 -0.015072 5.580404 -0.175199 -0.085223 -0.079183 4 C -0.174156 0.146446 -0.175199 5.460194 0.308468 0.485081 5 Br -0.085371 0.030142 -0.085223 0.308468 34.919771 -0.037094 6 H -0.080065 0.027872 -0.079183 0.485081 -0.037094 0.567712 7 H 0.008905 -0.026449 0.403285 -0.028705 -0.003034 0.004551 8 H 0.013961 -0.044326 0.424956 -0.042675 0.005137 -0.006638 9 O -0.030123 0.345738 -0.029449 -0.023511 -0.000078 0.000782 10 H 0.426097 -0.045220 0.014554 -0.043389 0.005163 -0.006648 11 H 0.402239 -0.025713 0.008379 -0.027932 -0.002999 0.004618 7 8 9 10 11 1 C 0.008905 0.013961 -0.030123 0.426097 0.402239 2 C -0.026449 -0.044326 0.345738 -0.045220 -0.025713 3 C 0.403285 0.424956 -0.029449 0.014554 0.008379 4 C -0.028705 -0.042675 -0.023511 -0.043389 -0.027932 5 Br -0.003034 0.005137 -0.000078 0.005163 -0.002999 6 H 0.004551 -0.006638 0.000782 -0.006648 0.004618 7 H 0.526570 -0.027717 0.001989 -0.000462 -0.000924 8 H -0.027717 0.545652 0.001830 -0.000583 -0.000465 9 O 0.001989 0.001830 8.126626 0.001877 0.001999 10 H -0.000462 -0.000583 0.001877 0.545720 -0.027735 11 H -0.000924 -0.000465 0.001999 -0.027735 0.526995 Mulliken charges: 1 1 C -0.352845 2 C 0.379789 3 C -0.353800 4 C 0.115378 5 Br -0.054881 6 H 0.119013 7 H 0.141992 8 H 0.130866 9 O -0.397680 10 H 0.130627 11 H 0.141539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080678 2 C 0.379789 3 C -0.080941 4 C 0.234391 5 Br -0.054881 9 O -0.397680 APT charges: 1 1 C -0.125380 2 C 0.855664 3 C -0.124978 4 C 0.344133 5 Br -0.281872 6 H -0.038928 7 H 0.049997 8 H 0.006863 9 O -0.741375 10 H 0.006485 11 H 0.049392 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069503 2 C 0.855664 3 C -0.068119 4 C 0.305205 5 Br -0.281872 9 O -0.741375 Electronic spatial extent (au): = 1076.1932 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8519 Z= -0.0026 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7115 YY= -62.8529 ZZ= -46.1525 XY= 4.6544 XZ= 0.0166 YZ= -0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1941 YY= -10.9473 ZZ= 5.7531 XY= 4.6544 XZ= 0.0166 YZ= -0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9786 YYY= -98.7029 ZZZ= -0.0317 XYY= 11.7018 XXY= -13.4460 XXZ= 0.0103 XZZ= 0.1771 YZZ= -9.3464 YYZ= 0.0106 XYZ= 0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8780 YYYY= -1141.5240 ZZZZ= -176.9720 XXXY= 46.5555 XXXZ= 0.0285 YYYX= 99.5889 YYYZ= -0.0010 ZZZX= -0.0119 ZZZY= -0.0026 XXYY= -186.1053 XXZZ= -44.9785 YYZZ= -192.2489 XXYZ= -0.0175 YYXZ= 0.0065 ZZXY= 19.0419 N-N= 3.783096761509D+02 E-N=-7.447942515491D+03 KE= 2.801101336084D+03 Exact polarizability: 54.539 -2.977 89.969 0.013 0.013 63.914 Approx polarizability: 85.529 -1.167 127.221 0.022 0.015 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571898 0.000195771 -0.000576520 2 6 -0.000000575 0.000001520 0.000699764 3 6 0.000570149 -0.000192961 -0.000581582 4 6 0.000020020 -0.000005100 0.001595985 5 35 -0.000000073 0.000000037 -0.000063097 6 1 -0.000016060 0.000001102 -0.000887052 7 1 0.000013390 -0.000071412 0.000065439 8 1 -0.000105574 0.000217322 -0.000082353 9 8 -0.000000282 -0.000000227 -0.000152448 10 1 0.000103848 -0.000217216 -0.000083504 11 1 -0.000012945 0.000071164 0.000065368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595985 RMS 0.000404486 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2972619172 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000028 -0.000033 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214002 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76983327D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.50D+01 3.84D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.45D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.17D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.89D-05 8.44D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.16D-08 2.71D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.44D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.41D-13 7.74D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.09D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.49 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81946 -62.47385 -56.29364 -56.28974 -56.28972 Alpha occ. eigenvalues -- -19.14235 -10.28461 -10.25679 -10.20539 -10.20538 Alpha occ. eigenvalues -- -8.69246 -6.52344 -6.51095 -6.51090 -2.63371 Alpha occ. eigenvalues -- -2.63015 -2.63009 -2.62016 -2.62015 -1.07548 Alpha occ. eigenvalues -- -0.89032 -0.78712 -0.71374 -0.63199 -0.55737 Alpha occ. eigenvalues -- -0.51773 -0.48582 -0.46486 -0.43503 -0.42268 Alpha occ. eigenvalues -- -0.38998 -0.38615 -0.36367 -0.29771 -0.29417 Alpha occ. eigenvalues -- -0.26901 Alpha virt. eigenvalues -- -0.06064 -0.02114 -0.00581 0.01719 0.02264 Alpha virt. eigenvalues -- 0.02404 0.04577 0.05359 0.05729 0.06130 Alpha virt. eigenvalues -- 0.06796 0.07461 0.08924 0.09345 0.10014 Alpha virt. eigenvalues -- 0.10199 0.11265 0.11572 0.13700 0.14755 Alpha virt. eigenvalues -- 0.15653 0.16704 0.17176 0.17420 0.20913 Alpha virt. eigenvalues -- 0.21139 0.24972 0.25115 0.25906 0.27062 Alpha virt. eigenvalues -- 0.27217 0.28488 0.30228 0.31557 0.32658 Alpha virt. eigenvalues -- 0.33103 0.34439 0.35100 0.36639 0.39068 Alpha virt. eigenvalues -- 0.40102 0.40572 0.42390 0.42520 0.45027 Alpha virt. eigenvalues -- 0.45897 0.49015 0.50966 0.54376 0.54871 Alpha virt. eigenvalues -- 0.56278 0.58156 0.59811 0.61455 0.62695 Alpha virt. eigenvalues -- 0.64126 0.65060 0.67062 0.67420 0.68048 Alpha virt. eigenvalues -- 0.72953 0.74498 0.76406 0.78326 0.82322 Alpha virt. eigenvalues -- 0.90852 0.92004 0.97800 0.97843 0.99777 Alpha virt. eigenvalues -- 1.03790 1.06085 1.07186 1.08581 1.13826 Alpha virt. eigenvalues -- 1.16517 1.17118 1.18241 1.21207 1.21735 Alpha virt. eigenvalues -- 1.22334 1.24655 1.29097 1.30838 1.34105 Alpha virt. eigenvalues -- 1.36943 1.41078 1.48670 1.49681 1.61630 Alpha virt. eigenvalues -- 1.69652 1.73704 1.75585 1.76231 1.77238 Alpha virt. eigenvalues -- 1.82332 1.84495 1.84695 1.86465 1.92155 Alpha virt. eigenvalues -- 1.93719 1.97349 2.00690 2.02367 2.06938 Alpha virt. eigenvalues -- 2.09475 2.11510 2.21591 2.24603 2.25653 Alpha virt. eigenvalues -- 2.27098 2.29916 2.31684 2.41302 2.43421 Alpha virt. eigenvalues -- 2.52849 2.55924 2.59648 2.66712 2.71042 Alpha virt. eigenvalues -- 2.72863 2.79227 2.79738 2.83627 2.92653 Alpha virt. eigenvalues -- 2.96523 3.05164 3.08385 3.15384 3.16457 Alpha virt. eigenvalues -- 3.21612 3.22644 3.29547 3.33747 3.40798 Alpha virt. eigenvalues -- 3.41601 3.48851 3.50917 3.50929 3.52149 Alpha virt. eigenvalues -- 3.52566 3.58603 3.58893 3.61348 3.64964 Alpha virt. eigenvalues -- 3.68495 3.75261 3.85216 4.02261 4.16202 Alpha virt. eigenvalues -- 4.21051 4.21156 4.29025 4.41612 4.64180 Alpha virt. eigenvalues -- 5.06672 5.20251 5.98435 6.19909 6.21311 Alpha virt. eigenvalues -- 6.29213 6.32075 6.36764 6.79478 6.79848 Alpha virt. eigenvalues -- 6.85455 7.08562 7.20774 7.20844 7.57416 Alpha virt. eigenvalues -- 7.57762 7.77789 23.86129 23.88189 24.04096 Alpha virt. eigenvalues -- 24.07862 48.05206 50.01389 289.78234 289.78726 Alpha virt. eigenvalues -- 290.024101020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.575854 -0.013441 0.304486 -0.172123 -0.085818 -0.078305 2 C -0.013441 5.241440 -0.013441 0.144710 0.030239 0.027155 3 C 0.304486 -0.013441 5.575854 -0.172123 -0.085818 -0.078305 4 C -0.172123 0.144710 -0.172123 5.458887 0.309563 0.484013 5 Br -0.085818 0.030239 -0.085818 0.309563 34.921611 -0.037719 6 H -0.078305 0.027155 -0.078305 0.484013 -0.037719 0.566871 7 H 0.008757 -0.026620 0.403143 -0.028093 -0.003130 0.004534 8 H 0.014199 -0.044538 0.425305 -0.043110 0.005169 -0.006597 9 O -0.029429 0.345323 -0.029429 -0.023804 -0.000086 0.000759 10 H 0.425305 -0.044538 0.014199 -0.043110 0.005169 -0.006597 11 H 0.403143 -0.026620 0.008757 -0.028093 -0.003130 0.004534 7 8 9 10 11 1 C 0.008757 0.014199 -0.029429 0.425305 0.403143 2 C -0.026620 -0.044538 0.345323 -0.044538 -0.026620 3 C 0.403143 0.425305 -0.029429 0.014199 0.008757 4 C -0.028093 -0.043110 -0.023804 -0.043110 -0.028093 5 Br -0.003130 0.005169 -0.000086 0.005169 -0.003130 6 H 0.004534 -0.006597 0.000759 -0.006597 0.004534 7 H 0.526558 -0.027699 0.001999 -0.000463 -0.000931 8 H -0.027699 0.545632 0.001856 -0.000585 -0.000463 9 O 0.001999 0.001856 8.126470 0.001856 0.001999 10 H -0.000463 -0.000585 0.001856 0.545632 -0.027699 11 H -0.000931 -0.000463 0.001999 -0.027699 0.526558 Mulliken charges: 1 1 C -0.352629 2 C 0.380332 3 C -0.352629 4 C 0.113281 5 Br -0.056049 6 H 0.119657 7 H 0.141945 8 H 0.130830 9 O -0.397514 10 H 0.130830 11 H 0.141945 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079854 2 C 0.380332 3 C -0.079854 4 C 0.232938 5 Br -0.056049 9 O -0.397514 APT charges: 1 1 C -0.125296 2 C 0.855736 3 C -0.125296 4 C 0.345313 5 Br -0.283796 6 H -0.038177 7 H 0.049868 8 H 0.006691 9 O -0.741602 10 H 0.006691 11 H 0.049868 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068737 2 C 0.855736 3 C -0.068737 4 C 0.307136 5 Br -0.283796 9 O -0.741602 Electronic spatial extent (au): = 1076.1936 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3173 Y= -0.8396 Z= 0.0000 Tot= 1.5621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6951 YY= -62.8714 ZZ= -46.1513 XY= 4.6327 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2108 YY= -10.9655 ZZ= 5.7546 XY= 4.6327 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9901 YYY= -98.6311 ZZZ= 0.0000 XYY= 11.6910 XXY= -13.4387 XXZ= -0.0000 XZZ= 0.1641 YZZ= -9.3225 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8733 YYYY= -1141.6095 ZZZZ= -176.9704 XXXY= 46.5354 XXXZ= -0.0000 YYYX= 99.5985 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.1180 XXZZ= -44.9502 YYZZ= -192.2507 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0267 N-N= 3.782972619172D+02 E-N=-7.447925023592D+03 KE= 2.801102196614D+03 Exact polarizability: 54.553 -2.992 90.009 0.000 -0.000 63.918 Approx polarizability: 85.560 -1.189 127.299 -0.000 -0.000 92.717 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216395 0.000562697 -0.000009788 2 6 0.000358964 0.000059444 -0.000000000 3 6 0.000216395 0.000562697 0.000009789 4 6 -0.000644834 -0.001338643 -0.000000001 5 35 -0.000263087 -0.000138913 0.000000000 6 1 -0.000015876 0.000846962 0.000000000 7 1 0.000183071 -0.000344723 0.000040515 8 1 -0.000070389 0.000060899 -0.000074562 9 8 -0.000093323 0.000013404 0.000000000 10 1 -0.000070389 0.000060900 0.000074562 11 1 0.000183071 -0.000344723 -0.000040516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338643 RMS 0.000357546 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3222526988 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000028 0.000033 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84214001 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76970358D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.48D+01 3.81D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.75D+01 9.51D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.23D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.10D-05 8.67D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.40D-08 2.77D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.83D-11 1.21D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.54D-13 7.91D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.27D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.82006 -62.47444 -56.29424 -56.29033 -56.29031 Alpha occ. eigenvalues -- -19.14221 -10.28453 -10.25653 -10.20520 -10.20519 Alpha occ. eigenvalues -- -8.69304 -6.52405 -6.51152 -6.51147 -2.63432 Alpha occ. eigenvalues -- -2.63074 -2.63068 -2.62073 -2.62072 -1.07529 Alpha occ. eigenvalues -- -0.89012 -0.78754 -0.71352 -0.63176 -0.55741 Alpha occ. eigenvalues -- -0.51779 -0.48539 -0.46497 -0.43460 -0.42231 Alpha occ. eigenvalues -- -0.38957 -0.38579 -0.36426 -0.29795 -0.29457 Alpha occ. eigenvalues -- -0.26911 Alpha virt. eigenvalues -- -0.06057 -0.02109 -0.00586 0.01745 0.02267 Alpha virt. eigenvalues -- 0.02393 0.04576 0.05349 0.05724 0.06148 Alpha virt. eigenvalues -- 0.06805 0.07463 0.08922 0.09362 0.10018 Alpha virt. eigenvalues -- 0.10199 0.11285 0.11577 0.13739 0.14753 Alpha virt. eigenvalues -- 0.15638 0.16723 0.17167 0.17398 0.20922 Alpha virt. eigenvalues -- 0.21151 0.25041 0.25090 0.25931 0.27083 Alpha virt. eigenvalues -- 0.27144 0.28478 0.30228 0.31533 0.32648 Alpha virt. eigenvalues -- 0.33116 0.34417 0.35087 0.36631 0.39043 Alpha virt. eigenvalues -- 0.40151 0.40605 0.42359 0.42536 0.45052 Alpha virt. eigenvalues -- 0.45887 0.48999 0.50978 0.54348 0.54872 Alpha virt. eigenvalues -- 0.56296 0.58180 0.59763 0.61431 0.62809 Alpha virt. eigenvalues -- 0.64146 0.65026 0.67057 0.67435 0.68019 Alpha virt. eigenvalues -- 0.72955 0.74544 0.76468 0.78321 0.82215 Alpha virt. eigenvalues -- 0.90817 0.91896 0.97818 0.97859 0.99934 Alpha virt. eigenvalues -- 1.04095 1.06123 1.07071 1.08600 1.13803 Alpha virt. eigenvalues -- 1.16475 1.17004 1.18258 1.21281 1.21639 Alpha virt. eigenvalues -- 1.22317 1.24709 1.29212 1.30811 1.34057 Alpha virt. eigenvalues -- 1.36954 1.41019 1.48740 1.49837 1.61596 Alpha virt. eigenvalues -- 1.69679 1.73817 1.75617 1.76418 1.77197 Alpha virt. eigenvalues -- 1.82409 1.84360 1.84676 1.86323 1.92193 Alpha virt. eigenvalues -- 1.93310 1.97132 2.00824 2.02352 2.06724 Alpha virt. eigenvalues -- 2.09594 2.11837 2.21545 2.24742 2.25696 Alpha virt. eigenvalues -- 2.27165 2.29890 2.31689 2.40937 2.43397 Alpha virt. eigenvalues -- 2.52922 2.55829 2.59565 2.66537 2.71009 Alpha virt. eigenvalues -- 2.72867 2.79219 2.79764 2.83665 2.92432 Alpha virt. eigenvalues -- 2.96639 3.05422 3.08341 3.15168 3.16395 Alpha virt. eigenvalues -- 3.21891 3.22693 3.29612 3.33690 3.40731 Alpha virt. eigenvalues -- 3.41749 3.48845 3.50860 3.51062 3.52181 Alpha virt. eigenvalues -- 3.52412 3.58677 3.59212 3.61588 3.65058 Alpha virt. eigenvalues -- 3.68585 3.75246 3.85264 4.02277 4.16159 Alpha virt. eigenvalues -- 4.21034 4.21101 4.28945 4.41603 4.63832 Alpha virt. eigenvalues -- 5.06674 5.20273 5.98439 6.19841 6.21259 Alpha virt. eigenvalues -- 6.29194 6.32010 6.36732 6.79493 6.79870 Alpha virt. eigenvalues -- 6.85509 7.08597 7.20792 7.20854 7.57372 Alpha virt. eigenvalues -- 7.57704 7.77872 23.86109 23.88039 24.04125 Alpha virt. eigenvalues -- 24.07915 48.05195 50.01412 289.78184 289.78652 Alpha virt. eigenvalues -- 290.024961020.87629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.583017 -0.015060 0.308275 -0.177267 -0.084759 -0.080949 2 C -0.015060 5.238953 -0.015060 0.148181 0.030038 0.028598 3 C 0.308275 -0.015060 5.583017 -0.177267 -0.084759 -0.080949 4 C -0.177267 0.148181 -0.177267 5.461501 0.307331 0.486160 5 Br -0.084759 0.030038 -0.084759 0.307331 34.917948 -0.036476 6 H -0.080949 0.028598 -0.080949 0.486160 -0.036476 0.568561 7 H 0.008531 -0.025542 0.402368 -0.028544 -0.002904 0.004635 8 H 0.014304 -0.044999 0.425739 -0.042939 0.005131 -0.006690 9 O -0.030146 0.346153 -0.030146 -0.023218 -0.000070 0.000806 10 H 0.425739 -0.044999 0.014304 -0.042939 0.005131 -0.006690 11 H 0.402368 -0.025542 0.008531 -0.028544 -0.002904 0.004635 7 8 9 10 11 1 C 0.008531 0.014304 -0.030146 0.425739 0.402368 2 C -0.025542 -0.044999 0.346153 -0.044999 -0.025542 3 C 0.402368 0.425739 -0.030146 0.014304 0.008531 4 C -0.028544 -0.042939 -0.023218 -0.042939 -0.028544 5 Br -0.002904 0.005131 -0.000070 0.005131 -0.002904 6 H 0.004635 -0.006690 0.000806 -0.006690 0.004635 7 H 0.527021 -0.027755 0.001991 -0.000465 -0.000918 8 H -0.027755 0.545747 0.001850 -0.000580 -0.000465 9 O 0.001991 0.001850 8.126788 0.001850 0.001991 10 H -0.000465 -0.000580 0.001850 0.545747 -0.027755 11 H -0.000918 -0.000465 0.001991 -0.027755 0.527021 Mulliken charges: 1 1 C -0.354053 2 C 0.379280 3 C -0.354053 4 C 0.117544 5 Br -0.053709 6 H 0.118362 7 H 0.141582 8 H 0.130657 9 O -0.397849 10 H 0.130657 11 H 0.141582 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081814 2 C 0.379280 3 C -0.081814 4 C 0.235906 5 Br -0.053709 9 O -0.397849 APT charges: 1 1 C -0.125065 2 C 0.855595 3 C -0.125065 4 C 0.342948 5 Br -0.279947 6 H -0.039673 7 H 0.049523 8 H 0.006655 9 O -0.741148 10 H 0.006655 11 H 0.049523 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068887 2 C 0.855595 3 C -0.068887 4 C 0.303275 5 Br -0.279947 9 O -0.741148 Electronic spatial extent (au): = 1076.1928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3162 Y= -0.8643 Z= -0.0000 Tot= 1.5746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7278 YY= -62.8342 ZZ= -46.1539 XY= 4.6761 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1775 YY= -10.9289 ZZ= 5.7514 XY= 4.6761 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9672 YYY= -98.7748 ZZZ= -0.0000 XYY= 11.7127 XXY= -13.4534 XXZ= 0.0000 XZZ= 0.1899 YZZ= -9.3705 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8823 YYYY= -1141.4393 ZZZZ= -176.9735 XXXY= 46.5754 XXXZ= 0.0000 YYYX= 99.5795 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.0918 XXZZ= -45.0074 YYZZ= -192.2470 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0572 N-N= 3.783222526988D+02 E-N=-7.447960270832D+03 KE= 2.801100467696D+03 Exact polarizability: 54.525 -2.962 89.930 0.000 -0.000 63.910 Approx polarizability: 85.498 -1.145 127.146 0.000 0.000 92.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222089 -0.000564981 0.000014892 2 6 -0.000359106 -0.000060138 0.000000000 3 6 -0.000222089 -0.000564981 -0.000014893 4 6 0.000681106 0.001343445 0.000000001 5 35 0.000261008 0.000133991 -0.000000000 6 1 -0.000012445 -0.000845951 -0.000000000 7 1 -0.000179374 0.000346715 -0.000038847 8 1 0.000069880 -0.000060704 0.000074597 9 8 0.000092602 -0.000013406 -0.000000000 10 1 0.000069880 -0.000060704 -0.000074597 11 1 -0.000179374 0.000346715 0.000038848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343445 RMS 0.000360366 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3096875679 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 -0.000000 -0.000197 Rot= 1.000000 0.000019 -0.000038 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84213713 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76984404D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.79D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.17D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20534 -10.20524 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51777 -0.48561 -0.46491 -0.43481 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17171 0.17409 0.20916 Alpha virt. eigenvalues -- 0.21146 0.24996 0.25112 0.25916 0.27072 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30227 0.31545 0.32654 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35094 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40125 0.40590 0.42375 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59786 0.61442 0.62754 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67058 0.67429 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78324 0.82267 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97724 0.97940 0.99853 Alpha virt. eigenvalues -- 1.03943 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16488 1.17065 1.18248 1.21241 1.21685 Alpha virt. eigenvalues -- 1.22328 1.24685 1.29156 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36950 1.41049 1.48706 1.49757 1.61616 Alpha virt. eigenvalues -- 1.69668 1.73760 1.75600 1.76307 1.77242 Alpha virt. eigenvalues -- 1.82371 1.84422 1.84696 1.86394 1.92173 Alpha virt. eigenvalues -- 1.93520 1.97238 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09537 2.11664 2.21558 2.24670 2.25642 Alpha virt. eigenvalues -- 2.27122 2.29913 2.31720 2.41118 2.43418 Alpha virt. eigenvalues -- 2.52884 2.55882 2.59608 2.66625 2.71024 Alpha virt. eigenvalues -- 2.72866 2.79208 2.79763 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96578 3.05294 3.08366 3.15276 3.16424 Alpha virt. eigenvalues -- 3.21741 3.22679 3.29580 3.33719 3.40765 Alpha virt. eigenvalues -- 3.41675 3.48845 3.50886 3.50997 3.52165 Alpha virt. eigenvalues -- 3.52490 3.58636 3.59056 3.61468 3.65007 Alpha virt. eigenvalues -- 3.68541 3.75260 3.85239 4.02268 4.16176 Alpha virt. eigenvalues -- 4.21021 4.21143 4.28986 4.41609 4.64015 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20782 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77829 23.86122 23.88115 24.04109 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581023 -0.014592 0.306367 -0.175881 -0.085480 -0.079786 2 C -0.014592 5.240151 -0.013856 0.146449 0.030134 0.027877 3 C 0.306367 -0.013856 5.577830 -0.173519 -0.085097 -0.079474 4 C -0.175881 0.146449 -0.173519 5.460181 0.308460 0.485099 5 Br -0.085480 0.030134 -0.085097 0.308460 34.919769 -0.037095 6 H -0.079786 0.027877 -0.079474 0.485099 -0.037095 0.567719 7 H 0.008561 -0.025835 0.402674 -0.028053 -0.003130 0.004579 8 H 0.014350 -0.044522 0.425496 -0.042977 0.005131 -0.006629 9 O -0.029671 0.345745 -0.029915 -0.023508 -0.000078 0.000782 10 H 0.425525 -0.045014 0.014159 -0.043068 0.005170 -0.006658 11 H 0.402828 -0.026322 0.008724 -0.028582 -0.002903 0.004590 7 8 9 10 11 1 C 0.008561 0.014350 -0.029671 0.425525 0.402828 2 C -0.025835 -0.044522 0.345745 -0.045014 -0.026322 3 C 0.402674 0.425496 -0.029915 0.014159 0.008724 4 C -0.028053 -0.042977 -0.023508 -0.043068 -0.028582 5 Br -0.003130 0.005131 -0.000078 0.005170 -0.002903 6 H 0.004579 -0.006629 0.000782 -0.006658 0.004590 7 H 0.526822 -0.028166 0.001981 -0.000462 -0.000924 8 H -0.028166 0.545570 0.001839 -0.000583 -0.000465 9 O 0.001981 0.001839 8.126632 0.001868 0.002008 10 H -0.000462 -0.000583 0.001868 0.545824 -0.027293 11 H -0.000924 -0.000465 0.002008 -0.027293 0.526761 Mulliken charges: 1 1 C -0.353245 2 C 0.379783 3 C -0.353389 4 C 0.115399 5 Br -0.054881 6 H 0.118996 7 H 0.141952 8 H 0.130956 9 O -0.397682 10 H 0.130532 11 H 0.141579 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081135 2 C 0.379783 3 C -0.080481 4 C 0.234395 5 Br -0.054881 9 O -0.397682 APT charges: 1 1 C -0.124940 2 C 0.855673 3 C -0.125451 4 C 0.344147 5 Br -0.281872 6 H -0.038939 7 H 0.049509 8 H 0.006350 9 O -0.741379 10 H 0.007007 11 H 0.049895 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068037 2 C 0.855673 3 C -0.069592 4 C 0.305207 5 Br -0.281872 9 O -0.741379 Electronic spatial extent (au): = 1076.1933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0084 Tot= 1.5684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7114 YY= -62.8530 ZZ= -46.1525 XY= 4.6544 XZ= 0.0102 YZ= -0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9474 ZZ= 5.7532 XY= 4.6544 XZ= 0.0102 YZ= -0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9791 YYY= -98.7036 ZZZ= -0.1276 XYY= 11.7019 XXY= -13.4461 XXZ= 0.0366 XZZ= 0.1768 YZZ= -9.3464 YYZ= 0.0089 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8769 YYYY= -1141.5262 ZZZZ= -176.9714 XXXY= 46.5557 XXXZ= 0.0001 YYYX= 99.5892 YYYZ= 0.0364 ZZZX= 0.0392 ZZZY= -0.1293 XXYY= -186.1053 XXZZ= -44.9793 YYZZ= -192.2493 XXYZ= 0.0468 YYXZ= 0.0469 ZZXY= 19.0417 N-N= 3.783096875679D+02 E-N=-7.447942519794D+03 KE= 2.801101315856D+03 Exact polarizability: 54.539 -2.977 89.969 0.008 0.003 63.915 Approx polarizability: 85.529 -1.167 127.221 0.014 0.022 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213781 -0.000012295 -0.000946569 2 6 -0.000000360 -0.000000061 -0.000153680 3 6 -0.000215396 0.000012699 -0.000955058 4 6 0.000000629 -0.000000523 -0.000175148 5 35 0.000000367 -0.000000350 0.000000161 6 1 0.000000169 0.000000016 0.000034370 7 1 -0.000281606 -0.000169038 0.000612430 8 1 0.000482946 0.000172772 0.000477947 9 8 -0.000000538 0.000000129 0.000024750 10 1 -0.000486747 -0.000174476 0.000472206 11 1 0.000286756 0.000171127 0.000608591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955058 RMS 0.000343923 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3096875687 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 0.000197 Rot= 1.000000 -0.000019 0.000038 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84213713 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76984406D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.22D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20534 -10.20524 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51118 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07538 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71363 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51777 -0.48561 -0.46491 -0.43481 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06060 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15646 0.16713 0.17171 0.17409 0.20916 Alpha virt. eigenvalues -- 0.21146 0.24996 0.25112 0.25916 0.27072 Alpha virt. eigenvalues -- 0.27182 0.28483 0.30227 0.31545 0.32654 Alpha virt. eigenvalues -- 0.33109 0.34428 0.35094 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40125 0.40590 0.42375 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59786 0.61442 0.62754 Alpha virt. eigenvalues -- 0.64136 0.65044 0.67058 0.67429 0.68032 Alpha virt. eigenvalues -- 0.72954 0.74521 0.76436 0.78324 0.82267 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97724 0.97940 0.99853 Alpha virt. eigenvalues -- 1.03943 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16488 1.17065 1.18248 1.21241 1.21685 Alpha virt. eigenvalues -- 1.22328 1.24685 1.29156 1.30824 1.34080 Alpha virt. eigenvalues -- 1.36950 1.41049 1.48706 1.49757 1.61616 Alpha virt. eigenvalues -- 1.69668 1.73760 1.75600 1.76307 1.77242 Alpha virt. eigenvalues -- 1.82371 1.84422 1.84696 1.86394 1.92173 Alpha virt. eigenvalues -- 1.93520 1.97238 2.00759 2.02359 2.06834 Alpha virt. eigenvalues -- 2.09537 2.11664 2.21558 2.24670 2.25642 Alpha virt. eigenvalues -- 2.27122 2.29913 2.31720 2.41118 2.43418 Alpha virt. eigenvalues -- 2.52884 2.55882 2.59608 2.66625 2.71024 Alpha virt. eigenvalues -- 2.72866 2.79208 2.79763 2.83644 2.92548 Alpha virt. eigenvalues -- 2.96578 3.05294 3.08366 3.15276 3.16424 Alpha virt. eigenvalues -- 3.21741 3.22679 3.29580 3.33719 3.40765 Alpha virt. eigenvalues -- 3.41675 3.48845 3.50886 3.50997 3.52165 Alpha virt. eigenvalues -- 3.52490 3.58636 3.59056 3.61468 3.65007 Alpha virt. eigenvalues -- 3.68541 3.75260 3.85239 4.02268 4.16176 Alpha virt. eigenvalues -- 4.21021 4.21143 4.28986 4.41609 4.64015 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20782 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77829 23.86122 23.88115 24.04109 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577830 -0.013856 0.306367 -0.173519 -0.085097 -0.079474 2 C -0.013856 5.240151 -0.014592 0.146449 0.030134 0.027877 3 C 0.306367 -0.014592 5.581023 -0.175881 -0.085480 -0.079786 4 C -0.173519 0.146449 -0.175881 5.460181 0.308460 0.485099 5 Br -0.085097 0.030134 -0.085480 0.308460 34.919769 -0.037095 6 H -0.079474 0.027877 -0.079786 0.485099 -0.037095 0.567719 7 H 0.008724 -0.026322 0.402828 -0.028582 -0.002903 0.004590 8 H 0.014159 -0.045014 0.425525 -0.043068 0.005170 -0.006658 9 O -0.029915 0.345745 -0.029671 -0.023508 -0.000078 0.000782 10 H 0.425496 -0.044522 0.014350 -0.042977 0.005131 -0.006629 11 H 0.402674 -0.025835 0.008561 -0.028053 -0.003130 0.004579 7 8 9 10 11 1 C 0.008724 0.014159 -0.029915 0.425496 0.402674 2 C -0.026322 -0.045014 0.345745 -0.044522 -0.025835 3 C 0.402828 0.425525 -0.029671 0.014350 0.008561 4 C -0.028582 -0.043068 -0.023508 -0.042977 -0.028053 5 Br -0.002903 0.005170 -0.000078 0.005131 -0.003130 6 H 0.004590 -0.006658 0.000782 -0.006629 0.004579 7 H 0.526761 -0.027293 0.002008 -0.000465 -0.000924 8 H -0.027293 0.545824 0.001868 -0.000583 -0.000462 9 O 0.002008 0.001868 8.126632 0.001839 0.001981 10 H -0.000465 -0.000583 0.001839 0.545570 -0.028166 11 H -0.000924 -0.000462 0.001981 -0.028166 0.526822 Mulliken charges: 1 1 C -0.353389 2 C 0.379783 3 C -0.353245 4 C 0.115399 5 Br -0.054881 6 H 0.118996 7 H 0.141579 8 H 0.130532 9 O -0.397682 10 H 0.130956 11 H 0.141952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080481 2 C 0.379783 3 C -0.081135 4 C 0.234395 5 Br -0.054881 9 O -0.397682 APT charges: 1 1 C -0.125451 2 C 0.855673 3 C -0.124940 4 C 0.344147 5 Br -0.281872 6 H -0.038939 7 H 0.049895 8 H 0.007007 9 O -0.741379 10 H 0.006350 11 H 0.049509 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069592 2 C 0.855673 3 C -0.068037 4 C 0.305207 5 Br -0.281872 9 O -0.741379 Electronic spatial extent (au): = 1076.1933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0084 Tot= 1.5684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7114 YY= -62.8530 ZZ= -46.1525 XY= 4.6544 XZ= -0.0102 YZ= 0.0051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1942 YY= -10.9474 ZZ= 5.7532 XY= 4.6544 XZ= -0.0102 YZ= 0.0051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9791 YYY= -98.7036 ZZZ= 0.1276 XYY= 11.7019 XXY= -13.4461 XXZ= -0.0366 XZZ= 0.1768 YZZ= -9.3464 YYZ= -0.0089 XYZ= -0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8769 YYYY= -1141.5262 ZZZZ= -176.9714 XXXY= 46.5557 XXXZ= -0.0001 YYYX= 99.5892 YYYZ= -0.0364 ZZZX= -0.0392 ZZZY= 0.1293 XXYY= -186.1053 XXZZ= -44.9793 YYZZ= -192.2493 XXYZ= -0.0468 YYXZ= -0.0469 ZZXY= 19.0417 N-N= 3.783096875687D+02 E-N=-7.447942519796D+03 KE= 2.801101315857D+03 Exact polarizability: 54.539 -2.977 89.969 -0.008 -0.003 63.915 Approx polarizability: 85.529 -1.167 127.221 -0.014 -0.022 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215396 0.000012699 0.000955058 2 6 -0.000000360 -0.000000062 0.000153680 3 6 0.000213781 -0.000012295 0.000946569 4 6 0.000000629 -0.000000523 0.000175148 5 35 0.000000367 -0.000000350 -0.000000161 6 1 0.000000169 0.000000016 -0.000034370 7 1 0.000286756 0.000171127 -0.000608591 8 1 -0.000486747 -0.000174476 -0.000472206 9 8 -0.000000538 0.000000129 -0.000024750 10 1 0.000482946 0.000172772 -0.000477947 11 1 -0.000281606 -0.000169038 -0.000612430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955058 RMS 0.000343923 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3137876110 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000038 0.000003 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84213677 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77113492D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.22D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.66D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.23D-08 2.71D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.58D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.23D-13 6.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 3.55D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.48 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81974 -62.47412 -56.29392 -56.29001 -56.29000 Alpha occ. eigenvalues -- -19.14223 -10.28458 -10.25673 -10.20525 -10.20523 Alpha occ. eigenvalues -- -8.69273 -6.52372 -6.51121 -6.51116 -2.63399 Alpha occ. eigenvalues -- -2.63042 -2.63037 -2.62042 -2.62041 -1.07540 Alpha occ. eigenvalues -- -0.89036 -0.78733 -0.71372 -0.63196 -0.55808 Alpha occ. eigenvalues -- -0.51744 -0.48555 -0.46500 -0.43391 -0.42251 Alpha occ. eigenvalues -- -0.39038 -0.38601 -0.36368 -0.29790 -0.29435 Alpha occ. eigenvalues -- -0.26913 Alpha virt. eigenvalues -- -0.06074 -0.02108 -0.00584 0.01732 0.02253 Alpha virt. eigenvalues -- 0.02408 0.04576 0.05357 0.05731 0.06137 Alpha virt. eigenvalues -- 0.06803 0.07461 0.08925 0.09370 0.10026 Alpha virt. eigenvalues -- 0.10203 0.11295 0.11576 0.13722 0.14749 Alpha virt. eigenvalues -- 0.15649 0.16707 0.17173 0.17436 0.20911 Alpha virt. eigenvalues -- 0.21109 0.25029 0.25145 0.25879 0.27077 Alpha virt. eigenvalues -- 0.27158 0.28488 0.30232 0.31540 0.32660 Alpha virt. eigenvalues -- 0.33112 0.34471 0.35126 0.36640 0.39056 Alpha virt. eigenvalues -- 0.40135 0.40618 0.42395 0.42517 0.45037 Alpha virt. eigenvalues -- 0.45845 0.48991 0.50976 0.54352 0.54885 Alpha virt. eigenvalues -- 0.56287 0.58137 0.59756 0.61408 0.62735 Alpha virt. eigenvalues -- 0.64132 0.65049 0.67079 0.67470 0.68041 Alpha virt. eigenvalues -- 0.72926 0.74544 0.76463 0.78329 0.82239 Alpha virt. eigenvalues -- 0.90806 0.91932 0.97731 0.97796 0.99856 Alpha virt. eigenvalues -- 1.03831 1.06117 1.07174 1.08603 1.13820 Alpha virt. eigenvalues -- 1.16586 1.17037 1.18274 1.21281 1.21675 Alpha virt. eigenvalues -- 1.22311 1.24742 1.29285 1.30875 1.34054 Alpha virt. eigenvalues -- 1.36954 1.40998 1.48740 1.49826 1.61617 Alpha virt. eigenvalues -- 1.69803 1.73773 1.75649 1.76358 1.77320 Alpha virt. eigenvalues -- 1.82338 1.84478 1.84733 1.86403 1.92155 Alpha virt. eigenvalues -- 1.93554 1.97167 2.00695 2.02347 2.06888 Alpha virt. eigenvalues -- 2.09527 2.11634 2.21615 2.24687 2.26037 Alpha virt. eigenvalues -- 2.27010 2.29944 2.32048 2.40893 2.43539 Alpha virt. eigenvalues -- 2.52925 2.55812 2.59600 2.66649 2.71084 Alpha virt. eigenvalues -- 2.72837 2.79159 2.79602 2.83651 2.92400 Alpha virt. eigenvalues -- 2.96641 3.05267 3.08280 3.15441 3.16240 Alpha virt. eigenvalues -- 3.21682 3.22660 3.29504 3.33677 3.40780 Alpha virt. eigenvalues -- 3.41700 3.48831 3.50871 3.50892 3.52171 Alpha virt. eigenvalues -- 3.52500 3.58680 3.59068 3.61483 3.64931 Alpha virt. eigenvalues -- 3.68566 3.75076 3.85245 4.02261 4.16141 Alpha virt. eigenvalues -- 4.21009 4.21101 4.29126 4.41856 4.64099 Alpha virt. eigenvalues -- 5.06669 5.20276 5.98479 6.19880 6.21288 Alpha virt. eigenvalues -- 6.29194 6.32044 6.36759 6.79489 6.79876 Alpha virt. eigenvalues -- 6.85497 7.08616 7.20779 7.20871 7.57395 Alpha virt. eigenvalues -- 7.57739 7.77836 23.86196 23.88160 24.04063 Alpha virt. eigenvalues -- 24.07878 48.05215 50.01428 289.78211 289.78695 Alpha virt. eigenvalues -- 290.024571020.87648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577233 -0.013194 0.303696 -0.172914 -0.084674 -0.078820 2 C -0.013194 5.239469 -0.013194 0.147133 0.029617 0.027245 3 C 0.303696 -0.013194 5.577233 -0.172914 -0.084674 -0.078820 4 C -0.172914 0.147133 -0.172914 5.458458 0.307737 0.484203 5 Br -0.084674 0.029617 -0.084674 0.307737 34.919720 -0.037185 6 H -0.078820 0.027245 -0.078820 0.484203 -0.037185 0.567461 7 H 0.008629 -0.025952 0.402869 -0.028187 -0.003106 0.004572 8 H 0.014527 -0.044717 0.425510 -0.043001 0.005130 -0.006635 9 O -0.028957 0.344363 -0.028957 -0.024305 -0.000092 0.000785 10 H 0.425510 -0.044717 0.014527 -0.043001 0.005130 -0.006635 11 H 0.402869 -0.025952 0.008629 -0.028187 -0.003106 0.004572 7 8 9 10 11 1 C 0.008629 0.014527 -0.028957 0.425510 0.402869 2 C -0.025952 -0.044717 0.344363 -0.044717 -0.025952 3 C 0.402869 0.425510 -0.028957 0.014527 0.008629 4 C -0.028187 -0.043001 -0.024305 -0.043001 -0.028187 5 Br -0.003106 0.005130 -0.000092 0.005130 -0.003106 6 H 0.004572 -0.006635 0.000785 -0.006635 0.004572 7 H 0.526818 -0.028191 0.001973 -0.000457 -0.000907 8 H -0.028191 0.545608 0.001843 -0.000575 -0.000457 9 O 0.001973 0.001843 8.127161 0.001843 0.001973 10 H -0.000457 -0.000575 0.001843 0.545608 -0.028191 11 H -0.000907 -0.000457 0.001973 -0.028191 0.526818 Mulliken charges: 1 1 C -0.353905 2 C 0.379899 3 C -0.353905 4 C 0.114979 5 Br -0.054495 6 H 0.119259 7 H 0.141939 8 H 0.130959 9 O -0.397628 10 H 0.130959 11 H 0.141939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081007 2 C 0.379899 3 C -0.081007 4 C 0.234238 5 Br -0.054495 9 O -0.397628 APT charges: 1 1 C -0.125592 2 C 0.856499 3 C -0.125592 4 C 0.344795 5 Br -0.281891 6 H -0.038783 7 H 0.049592 8 H 0.006383 9 O -0.741385 10 H 0.006383 11 H 0.049592 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069617 2 C 0.856499 3 C -0.069617 4 C 0.306012 5 Br -0.281891 9 O -0.741385 Electronic spatial extent (au): = 1076.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3146 Y= -0.8532 Z= 0.0000 Tot= 1.5672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7334 YY= -62.8594 ZZ= -46.1027 XY= 4.6407 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1651 YY= -10.9609 ZZ= 5.7958 XY= 4.6407 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9818 YYY= -98.7144 ZZZ= -0.0000 XYY= 11.6710 XXY= -13.4727 XXZ= 0.0000 XZZ= 0.1466 YZZ= -9.2987 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8466 YYYY= -1141.5225 ZZZZ= -176.6956 XXXY= 46.5460 XXXZ= 0.0000 YYYX= 99.5504 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -186.1328 XXZZ= -45.0196 YYZZ= -192.2222 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 18.9966 N-N= 3.783137876110D+02 E-N=-7.447952207241D+03 KE= 2.801102849652D+03 Exact polarizability: 54.517 -2.977 89.949 0.000 -0.000 63.980 Approx polarizability: 85.475 -1.170 127.191 0.000 -0.000 92.836 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179758 0.000112470 0.001094323 2 6 -0.000112698 -0.000046980 0.000000000 3 6 -0.000179758 0.000112470 -0.001094323 4 6 0.000083862 -0.000297305 -0.000000000 5 35 -0.000008356 0.000002668 -0.000000000 6 1 0.000011588 0.000024256 0.000000000 7 1 -0.000286213 -0.000183269 0.000629116 8 1 0.000501441 0.000155844 0.000464218 9 8 -0.000045336 0.000147273 -0.000000000 10 1 0.000501441 0.000155844 -0.000464218 11 1 -0.000286213 -0.000183269 -0.000629116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094323 RMS 0.000374365 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3055991558 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000038 -0.000003 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84213679 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76854032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.47D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.83D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.18D-02 1.56D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.44D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.34D-08 2.74D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.70D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.23D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81978 -62.47417 -56.29396 -56.29005 -56.29004 Alpha occ. eigenvalues -- -19.14233 -10.28456 -10.25658 -10.20535 -10.20533 Alpha occ. eigenvalues -- -8.69277 -6.52376 -6.51126 -6.51121 -2.63403 Alpha occ. eigenvalues -- -2.63047 -2.63041 -2.62047 -2.62046 -1.07537 Alpha occ. eigenvalues -- -0.89009 -0.78734 -0.71355 -0.63181 -0.55670 Alpha occ. eigenvalues -- -0.51809 -0.48566 -0.46482 -0.43572 -0.42247 Alpha occ. eigenvalues -- -0.38918 -0.38592 -0.36427 -0.29775 -0.29439 Alpha occ. eigenvalues -- -0.26899 Alpha virt. eigenvalues -- -0.06046 -0.02115 -0.00584 0.01733 0.02277 Alpha virt. eigenvalues -- 0.02388 0.04576 0.05351 0.05722 0.06141 Alpha virt. eigenvalues -- 0.06798 0.07463 0.08920 0.09336 0.10005 Alpha virt. eigenvalues -- 0.10194 0.11255 0.11573 0.13718 0.14759 Alpha virt. eigenvalues -- 0.15642 0.16720 0.17170 0.17382 0.20924 Alpha virt. eigenvalues -- 0.21181 0.24983 0.25058 0.25956 0.27068 Alpha virt. eigenvalues -- 0.27202 0.28478 0.30223 0.31550 0.32647 Alpha virt. eigenvalues -- 0.33107 0.34383 0.35064 0.36630 0.39056 Alpha virt. eigenvalues -- 0.40118 0.40561 0.42355 0.42539 0.45041 Alpha virt. eigenvalues -- 0.45941 0.49023 0.50968 0.54373 0.54860 Alpha virt. eigenvalues -- 0.56287 0.58199 0.59818 0.61478 0.62771 Alpha virt. eigenvalues -- 0.64139 0.65039 0.67040 0.67383 0.68024 Alpha virt. eigenvalues -- 0.72982 0.74497 0.76410 0.78318 0.82295 Alpha virt. eigenvalues -- 0.90865 0.91968 0.97891 0.97907 0.99853 Alpha virt. eigenvalues -- 1.04057 1.06090 1.07081 1.08578 1.13810 Alpha virt. eigenvalues -- 1.16397 1.17086 1.18227 1.21213 1.21697 Alpha virt. eigenvalues -- 1.22341 1.24619 1.29009 1.30787 1.34109 Alpha virt. eigenvalues -- 1.36944 1.41101 1.48671 1.49690 1.61613 Alpha virt. eigenvalues -- 1.69538 1.73736 1.75547 1.76301 1.77131 Alpha virt. eigenvalues -- 1.82404 1.84385 1.84639 1.86385 1.92195 Alpha virt. eigenvalues -- 1.93484 1.97308 2.00822 2.02371 2.06778 Alpha virt. eigenvalues -- 2.09551 2.11696 2.21488 2.24657 2.25311 Alpha virt. eigenvalues -- 2.27282 2.29842 2.31314 2.41348 2.43308 Alpha virt. eigenvalues -- 2.52846 2.55947 2.59621 2.66603 2.70965 Alpha virt. eigenvalues -- 2.72897 2.79284 2.79894 2.83635 2.92695 Alpha virt. eigenvalues -- 2.96520 3.05322 3.08452 3.15111 3.16604 Alpha virt. eigenvalues -- 3.21821 3.22674 3.29656 3.33762 3.40753 Alpha virt. eigenvalues -- 3.41651 3.48859 3.50883 3.51122 3.52159 Alpha virt. eigenvalues -- 3.52469 3.58602 3.59041 3.61450 3.65087 Alpha virt. eigenvalues -- 3.68518 3.75437 3.85232 4.02275 4.16211 Alpha virt. eigenvalues -- 4.21090 4.21129 4.28844 4.41363 4.63930 Alpha virt. eigenvalues -- 5.06676 5.20248 5.98395 6.19870 6.21281 Alpha virt. eigenvalues -- 6.29213 6.32040 6.36737 6.79482 6.79843 Alpha virt. eigenvalues -- 6.85467 7.08543 7.20787 7.20828 7.57393 Alpha virt. eigenvalues -- 7.57727 7.77823 23.86048 23.88072 24.04157 Alpha virt. eigenvalues -- 24.07899 48.05186 50.01374 289.78208 289.78684 Alpha virt. eigenvalues -- 290.024461020.87613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581698 -0.015327 0.309095 -0.176541 -0.085909 -0.080436 2 C -0.015327 5.240918 -0.015327 0.145827 0.030656 0.028507 3 C 0.309095 -0.015327 5.581698 -0.176541 -0.085909 -0.080436 4 C -0.176541 0.145827 -0.176541 5.461955 0.309187 0.485991 5 Br -0.085909 0.030656 -0.085909 0.309187 34.919818 -0.037005 6 H -0.080436 0.028507 -0.080436 0.485991 -0.037005 0.567978 7 H 0.008653 -0.026198 0.402625 -0.028444 -0.002927 0.004597 8 H 0.013982 -0.044820 0.425515 -0.043047 0.005171 -0.006652 9 O -0.030620 0.347113 -0.030620 -0.022719 -0.000065 0.000780 10 H 0.425515 -0.044820 0.013982 -0.043047 0.005171 -0.006652 11 H 0.402625 -0.026198 0.008653 -0.028444 -0.002927 0.004597 7 8 9 10 11 1 C 0.008653 0.013982 -0.030620 0.425515 0.402625 2 C -0.026198 -0.044820 0.347113 -0.044820 -0.026198 3 C 0.402625 0.425515 -0.030620 0.013982 0.008653 4 C -0.028444 -0.043047 -0.022719 -0.043047 -0.028444 5 Br -0.002927 0.005171 -0.000065 0.005171 -0.002927 6 H 0.004597 -0.006652 0.000780 -0.006652 0.004597 7 H 0.526768 -0.027268 0.002015 -0.000471 -0.000942 8 H -0.027268 0.545786 0.001864 -0.000590 -0.000471 9 O 0.002015 0.001864 8.126107 0.001864 0.002015 10 H -0.000471 -0.000590 0.001864 0.545786 -0.027268 11 H -0.000942 -0.000471 0.002015 -0.027268 0.526768 Mulliken charges: 1 1 C -0.352733 2 C 0.379669 3 C -0.352733 4 C 0.115823 5 Br -0.055263 6 H 0.118732 7 H 0.141591 8 H 0.130530 9 O -0.397736 10 H 0.130530 11 H 0.141591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080612 2 C 0.379669 3 C -0.080612 4 C 0.234555 5 Br -0.055263 9 O -0.397736 APT charges: 1 1 C -0.124801 2 C 0.854846 3 C -0.124801 4 C 0.343500 5 Br -0.281853 6 H -0.039096 7 H 0.049813 8 H 0.006976 9 O -0.741373 10 H 0.006976 11 H 0.049813 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068012 2 C 0.854846 3 C -0.068012 4 C 0.304404 5 Br -0.281853 9 O -0.741373 Electronic spatial extent (au): = 1076.1748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3189 Y= -0.8508 Z= -0.0000 Tot= 1.5695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6894 YY= -62.8467 ZZ= -46.2022 XY= 4.6681 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2234 YY= -10.9339 ZZ= 5.7105 XY= 4.6681 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9764 YYY= -98.6927 ZZZ= 0.0000 XYY= 11.7328 XXY= -13.4194 XXZ= -0.0000 XZZ= 0.2071 YZZ= -9.3942 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9072 YYYY= -1141.5302 ZZZZ= -177.2471 XXXY= 46.5655 XXXZ= -0.0000 YYYX= 99.6280 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.0779 XXZZ= -44.9388 YYZZ= -192.2763 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0867 N-N= 3.783055991558D+02 E-N=-7.447932857703D+03 KE= 2.801099785846D+03 Exact polarizability: 54.560 -2.977 89.989 0.000 -0.000 63.849 Approx polarizability: 85.583 -1.164 127.252 0.000 0.000 92.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176953 -0.000111904 -0.001084956 2 6 0.000112206 0.000046760 -0.000000000 3 6 0.000176953 -0.000111904 0.001084956 4 6 -0.000082030 0.000295791 0.000000000 5 35 0.000009055 -0.000003382 0.000000000 6 1 -0.000011277 -0.000024279 -0.000000000 7 1 0.000291793 0.000185374 -0.000625132 8 1 -0.000504837 -0.000157466 -0.000458534 9 8 0.000044226 -0.000146898 0.000000000 10 1 -0.000504837 -0.000157466 0.000458534 11 1 0.000291793 0.000185374 0.000625132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084956 RMS 0.000372367 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2721427815 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000002 -0.000012 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84212763 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77018551D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.52D+01 3.85D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.78D+01 9.51D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.87D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.50D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.32D-08 2.73D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.72D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.50D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.20D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.50 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81987 -62.47426 -56.29406 -56.29015 -56.29014 Alpha occ. eigenvalues -- -19.14208 -10.28490 -10.25687 -10.20556 -10.20554 Alpha occ. eigenvalues -- -8.69287 -6.52386 -6.51135 -6.51130 -2.63413 Alpha occ. eigenvalues -- -2.63056 -2.63050 -2.62056 -2.62055 -1.07310 Alpha occ. eigenvalues -- -0.89077 -0.78756 -0.71403 -0.63215 -0.55781 Alpha occ. eigenvalues -- -0.51792 -0.48526 -0.46450 -0.43508 -0.42189 Alpha occ. eigenvalues -- -0.38993 -0.38541 -0.36369 -0.29799 -0.29448 Alpha occ. eigenvalues -- -0.26930 Alpha virt. eigenvalues -- -0.06131 -0.02143 -0.00593 0.01730 0.02258 Alpha virt. eigenvalues -- 0.02391 0.04569 0.05347 0.05723 0.06137 Alpha virt. eigenvalues -- 0.06798 0.07469 0.08923 0.09351 0.10009 Alpha virt. eigenvalues -- 0.10203 0.11268 0.11575 0.13711 0.14757 Alpha virt. eigenvalues -- 0.15655 0.16709 0.17173 0.17396 0.20905 Alpha virt. eigenvalues -- 0.21127 0.25019 0.25105 0.25920 0.27059 Alpha virt. eigenvalues -- 0.27187 0.28457 0.30254 0.31550 0.32653 Alpha virt. eigenvalues -- 0.33116 0.34423 0.35085 0.36627 0.39043 Alpha virt. eigenvalues -- 0.40081 0.40583 0.42361 0.42468 0.44994 Alpha virt. eigenvalues -- 0.45883 0.49001 0.50953 0.54341 0.54852 Alpha virt. eigenvalues -- 0.56257 0.58139 0.59781 0.61427 0.62738 Alpha virt. eigenvalues -- 0.64124 0.65052 0.67046 0.67379 0.67983 Alpha virt. eigenvalues -- 0.72937 0.74508 0.76386 0.78290 0.82206 Alpha virt. eigenvalues -- 0.90838 0.91939 0.97841 0.97860 0.99871 Alpha virt. eigenvalues -- 1.03929 1.06135 1.07093 1.08636 1.13862 Alpha virt. eigenvalues -- 1.16495 1.17032 1.18315 1.21244 1.21658 Alpha virt. eigenvalues -- 1.22287 1.24667 1.29158 1.30838 1.34063 Alpha virt. eigenvalues -- 1.36937 1.41043 1.48580 1.49694 1.61575 Alpha virt. eigenvalues -- 1.69637 1.73738 1.75498 1.76271 1.77204 Alpha virt. eigenvalues -- 1.82316 1.84411 1.84660 1.86380 1.92142 Alpha virt. eigenvalues -- 1.93498 1.97217 2.00738 2.02346 2.06777 Alpha virt. eigenvalues -- 2.09467 2.11587 2.21536 2.24655 2.25632 Alpha virt. eigenvalues -- 2.27117 2.29894 2.31644 2.41073 2.43409 Alpha virt. eigenvalues -- 2.52763 2.55832 2.59497 2.66608 2.70951 Alpha virt. eigenvalues -- 2.72811 2.79236 2.79729 2.83695 2.92590 Alpha virt. eigenvalues -- 2.96589 3.05336 3.08364 3.15302 3.16339 Alpha virt. eigenvalues -- 3.21749 3.22668 3.29520 3.33619 3.40765 Alpha virt. eigenvalues -- 3.41645 3.48761 3.50884 3.50997 3.52144 Alpha virt. eigenvalues -- 3.52448 3.58682 3.59054 3.61466 3.64973 Alpha virt. eigenvalues -- 3.68540 3.75186 3.85241 4.02142 4.16137 Alpha virt. eigenvalues -- 4.21078 4.21140 4.29144 4.41846 4.64066 Alpha virt. eigenvalues -- 5.06597 5.20101 5.97797 6.19864 6.21273 Alpha virt. eigenvalues -- 6.29188 6.32040 6.36732 6.79470 6.79844 Alpha virt. eigenvalues -- 6.85468 7.08466 7.20701 7.20775 7.57383 Alpha virt. eigenvalues -- 7.57720 7.77808 23.86104 23.88017 24.04137 Alpha virt. eigenvalues -- 24.07450 48.05185 50.01188 289.78198 289.78676 Alpha virt. eigenvalues -- 290.024321020.87614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580938 -0.015056 0.308626 -0.175996 -0.085734 -0.080003 2 C -0.015056 5.236950 -0.015056 0.145651 0.030664 0.028331 3 C 0.308626 -0.015056 5.580938 -0.175996 -0.085734 -0.080003 4 C -0.175996 0.145651 -0.175996 5.461922 0.308840 0.485447 5 Br -0.085734 0.030664 -0.085734 0.308840 34.919746 -0.037106 6 H -0.080003 0.028331 -0.080003 0.485447 -0.037106 0.567614 7 H 0.008468 -0.025902 0.402712 -0.028304 -0.003026 0.004584 8 H 0.013974 -0.044570 0.425438 -0.042783 0.005155 -0.006635 9 O -0.030986 0.350011 -0.030986 -0.022856 -0.000123 0.000761 10 H 0.425438 -0.044570 0.013974 -0.042783 0.005155 -0.006635 11 H 0.402712 -0.025902 0.008468 -0.028304 -0.003026 0.004584 7 8 9 10 11 1 C 0.008468 0.013974 -0.030986 0.425438 0.402712 2 C -0.025902 -0.044570 0.350011 -0.044570 -0.025902 3 C 0.402712 0.425438 -0.030986 0.013974 0.008468 4 C -0.028304 -0.042783 -0.022856 -0.042783 -0.028304 5 Br -0.003026 0.005155 -0.000123 0.005155 -0.003026 6 H 0.004584 -0.006635 0.000761 -0.006635 0.004584 7 H 0.526693 -0.027752 0.001929 -0.000463 -0.000919 8 H -0.027752 0.545470 0.001764 -0.000577 -0.000463 9 O 0.001929 0.001764 8.126802 0.001764 0.001929 10 H -0.000463 -0.000577 0.001764 0.545470 -0.027752 11 H -0.000919 -0.000463 0.001929 -0.027752 0.526693 Mulliken charges: 1 1 C -0.352382 2 C 0.379448 3 C -0.352382 4 C 0.115162 5 Br -0.054813 6 H 0.119060 7 H 0.141979 8 H 0.130979 9 O -0.400011 10 H 0.130979 11 H 0.141979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079423 2 C 0.379448 3 C -0.079423 4 C 0.234222 5 Br -0.054813 9 O -0.400011 APT charges: 1 1 C -0.124933 2 C 0.850819 3 C -0.124933 4 C 0.344642 5 Br -0.282140 6 H -0.038826 7 H 0.050129 8 H 0.007225 9 O -0.739336 10 H 0.007225 11 H 0.050129 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067579 2 C 0.850819 3 C -0.067579 4 C 0.305815 5 Br -0.282140 9 O -0.739336 Electronic spatial extent (au): = 1076.3419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3255 Y= -0.8785 Z= -0.0000 Tot= 1.5902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7179 YY= -62.9669 ZZ= -46.1285 XY= 4.6809 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2199 YY= -11.0291 ZZ= 5.8092 XY= 4.6809 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0084 YYY= -99.1680 ZZZ= 0.0000 XYY= 11.7855 XXY= -13.4905 XXZ= -0.0000 XZZ= 0.1916 YZZ= -9.3512 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9049 YYYY= -1143.3119 ZZZZ= -176.7777 XXXY= 46.6470 XXXZ= -0.0000 YYYX= 99.8769 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -186.2682 XXZZ= -44.9557 YYZZ= -192.3389 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 19.0841 N-N= 3.782721427815D+02 E-N=-7.447856460504D+03 KE= 2.801091219972D+03 Exact polarizability: 54.546 -3.000 90.062 0.000 -0.000 63.882 Approx polarizability: 85.546 -1.219 127.435 0.000 0.000 92.671 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078863 -0.000341321 0.000015220 2 6 -0.002030580 0.006440601 0.000000000 3 6 0.000078863 -0.000341321 -0.000015220 4 6 0.000148481 -0.000470013 0.000000000 5 35 0.000004193 0.000006601 -0.000000000 6 1 0.000023575 0.000036482 -0.000000000 7 1 -0.000015842 0.000009802 0.000012387 8 1 -0.000012954 0.000092695 0.000020209 9 8 0.001754196 -0.005536023 0.000000000 10 1 -0.000012954 0.000092695 -0.000020209 11 1 -0.000015842 0.000009802 -0.000012387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440601 RMS 0.001555435 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3480620212 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000002 0.000012 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84212728 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76948452D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.47D+01 3.80D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.74D+01 9.46D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.82D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.61D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.24D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.55D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.44D-13 7.77D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.16D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.81964 -62.47403 -56.29382 -56.28991 -56.28990 Alpha occ. eigenvalues -- -19.14248 -10.28424 -10.25644 -10.20504 -10.20502 Alpha occ. eigenvalues -- -8.69263 -6.52363 -6.51112 -6.51107 -2.63390 Alpha occ. eigenvalues -- -2.63033 -2.63027 -2.62033 -2.62032 -1.07769 Alpha occ. eigenvalues -- -0.88967 -0.78710 -0.71324 -0.63161 -0.55697 Alpha occ. eigenvalues -- -0.51761 -0.48596 -0.46534 -0.43455 -0.42312 Alpha occ. eigenvalues -- -0.38963 -0.38652 -0.36424 -0.29766 -0.29426 Alpha occ. eigenvalues -- -0.26881 Alpha virt. eigenvalues -- -0.05990 -0.02079 -0.00574 0.01734 0.02273 Alpha virt. eigenvalues -- 0.02406 0.04584 0.05361 0.05730 0.06140 Alpha virt. eigenvalues -- 0.06803 0.07455 0.08922 0.09356 0.10023 Alpha virt. eigenvalues -- 0.10194 0.11281 0.11574 0.13729 0.14752 Alpha virt. eigenvalues -- 0.15636 0.16718 0.17170 0.17422 0.20931 Alpha virt. eigenvalues -- 0.21164 0.24994 0.25098 0.25917 0.27086 Alpha virt. eigenvalues -- 0.27176 0.28508 0.30202 0.31540 0.32652 Alpha virt. eigenvalues -- 0.33103 0.34432 0.35102 0.36643 0.39068 Alpha virt. eigenvalues -- 0.40170 0.40595 0.42387 0.42588 0.45085 Alpha virt. eigenvalues -- 0.45901 0.49013 0.50991 0.54384 0.54892 Alpha virt. eigenvalues -- 0.56318 0.58198 0.59794 0.61459 0.62768 Alpha virt. eigenvalues -- 0.64149 0.65036 0.67075 0.67473 0.68084 Alpha virt. eigenvalues -- 0.72971 0.74534 0.76488 0.78358 0.82335 Alpha virt. eigenvalues -- 0.90832 0.91962 0.97781 0.97843 0.99837 Alpha virt. eigenvalues -- 1.03956 1.06073 1.07163 1.08545 1.13768 Alpha virt. eigenvalues -- 1.16495 1.17091 1.18184 1.21245 1.21716 Alpha virt. eigenvalues -- 1.22363 1.24698 1.29154 1.30811 1.34099 Alpha virt. eigenvalues -- 1.36961 1.41056 1.48832 1.49828 1.61651 Alpha virt. eigenvalues -- 1.69695 1.73785 1.75705 1.76378 1.77231 Alpha virt. eigenvalues -- 1.82427 1.84446 1.84713 1.86407 1.92207 Alpha virt. eigenvalues -- 1.93540 1.97258 2.00780 2.02371 2.06891 Alpha virt. eigenvalues -- 2.09604 2.11747 2.21604 2.24689 2.25716 Alpha virt. eigenvalues -- 2.27146 2.29917 2.31726 2.41172 2.43411 Alpha virt. eigenvalues -- 2.53006 2.55918 2.59710 2.66642 2.71099 Alpha virt. eigenvalues -- 2.72921 2.79210 2.79775 2.83594 2.92505 Alpha virt. eigenvalues -- 2.96569 3.05258 3.08367 3.15251 3.16507 Alpha virt. eigenvalues -- 3.21751 3.22665 3.29638 3.33819 3.40765 Alpha virt. eigenvalues -- 3.41707 3.48932 3.50890 3.50999 3.52189 Alpha virt. eigenvalues -- 3.52523 3.58599 3.59054 3.61470 3.65046 Alpha virt. eigenvalues -- 3.68540 3.75321 3.85237 4.02399 4.16230 Alpha virt. eigenvalues -- 4.21054 4.21075 4.28820 4.41377 4.63964 Alpha virt. eigenvalues -- 5.06751 5.20426 5.99071 6.19886 6.21297 Alpha virt. eigenvalues -- 6.29220 6.32044 6.36764 6.79501 6.79875 Alpha virt. eigenvalues -- 6.85497 7.08692 7.20802 7.20997 7.57406 Alpha virt. eigenvalues -- 7.57747 7.77852 23.86134 23.88215 24.04086 Alpha virt. eigenvalues -- 24.08340 48.05217 50.01621 289.78221 289.78703 Alpha virt. eigenvalues -- 290.024721020.87648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578000 -0.013552 0.304165 -0.173450 -0.084849 -0.079247 2 C -0.013552 5.243711 -0.013552 0.147341 0.029612 0.027419 3 C 0.304165 -0.013552 5.578000 -0.173450 -0.084849 -0.079247 4 C -0.173450 0.147341 -0.173450 5.458480 0.308075 0.484739 5 Br -0.084849 0.029612 -0.084849 0.308075 34.919792 -0.037082 6 H -0.079247 0.027419 -0.079247 0.484739 -0.037082 0.567820 7 H 0.008823 -0.026263 0.402816 -0.028341 -0.003008 0.004585 8 H 0.014535 -0.044974 0.425610 -0.043270 0.005145 -0.006652 9 O -0.028577 0.341387 -0.028577 -0.024183 -0.000033 0.000803 10 H 0.425610 -0.044974 0.014535 -0.043270 0.005145 -0.006652 11 H 0.402816 -0.026263 0.008823 -0.028341 -0.003008 0.004585 7 8 9 10 11 1 C 0.008823 0.014535 -0.028577 0.425610 0.402816 2 C -0.026263 -0.044974 0.341387 -0.044974 -0.026263 3 C 0.402816 0.425610 -0.028577 0.014535 0.008823 4 C -0.028341 -0.043270 -0.024183 -0.043270 -0.028341 5 Br -0.003008 0.005145 -0.000033 0.005145 -0.003008 6 H 0.004585 -0.006652 0.000803 -0.006652 0.004585 7 H 0.526879 -0.027702 0.002059 -0.000465 -0.000930 8 H -0.027702 0.545913 0.001942 -0.000587 -0.000465 9 O 0.002059 0.001942 8.126501 0.001942 0.002059 10 H -0.000465 -0.000587 0.001942 0.545913 -0.027702 11 H -0.000930 -0.000465 0.002059 -0.027702 0.526879 Mulliken charges: 1 1 C -0.354275 2 C 0.380108 3 C -0.354275 4 C 0.115670 5 Br -0.054939 6 H 0.118928 7 H 0.141547 8 H 0.130505 9 O -0.395323 10 H 0.130505 11 H 0.141547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082222 2 C 0.380108 3 C -0.082222 4 C 0.234598 5 Br -0.054939 9 O -0.395323 APT charges: 1 1 C -0.125441 2 C 0.860559 3 C -0.125441 4 C 0.343641 5 Br -0.281601 6 H -0.039048 7 H 0.049260 8 H 0.006118 9 O -0.743423 10 H 0.006118 11 H 0.049260 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070064 2 C 0.860559 3 C -0.070064 4 C 0.304592 5 Br -0.281601 9 O -0.743423 Electronic spatial extent (au): = 1076.0435 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3079 Y= -0.8253 Z= 0.0000 Tot= 1.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7046 YY= -62.7382 ZZ= -46.1767 XY= 4.6278 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1685 YY= -10.8650 ZZ= 5.6965 XY= 4.6278 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9495 YYY= -98.2351 ZZZ= -0.0000 XYY= 11.6176 XXY= -13.4012 XXZ= 0.0000 XZZ= 0.1622 YZZ= -9.3416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8481 YYYY= -1139.7262 ZZZZ= -177.1667 XXXY= 46.4639 XXXZ= 0.0000 YYYX= 99.2992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -185.9412 XXZZ= -45.0017 YYZZ= -192.1585 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.9997 N-N= 3.783480620212D+02 E-N=-7.448030506280D+03 KE= 2.801111803739D+03 Exact polarizability: 54.531 -2.954 89.876 0.000 -0.000 63.946 Approx polarizability: 85.511 -1.116 127.010 -0.000 -0.000 92.755 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077371 0.000336693 -0.000008917 2 6 0.002073554 -0.006579006 -0.000000000 3 6 -0.000077371 0.000336693 0.000008917 4 6 -0.000147689 0.000470031 -0.000000000 5 35 -0.000003578 -0.000007002 0.000000000 6 1 -0.000023369 -0.000035890 0.000000000 7 1 0.000015807 -0.000010378 -0.000012705 8 1 0.000013013 -0.000092648 -0.000020481 9 8 -0.001801816 0.005684534 -0.000000000 10 1 0.000013013 -0.000092648 0.000020481 11 1 0.000015807 -0.000010378 0.000012705 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579006 RMS 0.001592086 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3101248901 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 -0.000000 -0.000134 Rot= 1.000000 0.000015 -0.000034 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208759 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76943853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.64D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.87D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20621 -10.20436 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71365 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51777 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11574 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15645 0.16713 0.17171 0.17410 0.20902 Alpha virt. eigenvalues -- 0.21160 0.24994 0.25112 0.25919 0.27072 Alpha virt. eigenvalues -- 0.27185 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59786 0.61437 0.62758 Alpha virt. eigenvalues -- 0.64136 0.65039 0.66976 0.67519 0.68033 Alpha virt. eigenvalues -- 0.72954 0.74524 0.76439 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97810 0.97854 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07129 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17061 1.18249 1.21243 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49759 1.61612 Alpha virt. eigenvalues -- 1.69661 1.73757 1.75603 1.76313 1.77237 Alpha virt. eigenvalues -- 1.82371 1.84413 1.84702 1.86395 1.92174 Alpha virt. eigenvalues -- 1.93518 1.97236 2.00756 2.02359 2.06833 Alpha virt. eigenvalues -- 2.09530 2.11662 2.21562 2.24619 2.25652 Alpha virt. eigenvalues -- 2.27119 2.29927 2.31760 2.41114 2.43437 Alpha virt. eigenvalues -- 2.52892 2.55884 2.59607 2.66622 2.71022 Alpha virt. eigenvalues -- 2.72863 2.79218 2.79748 2.83645 2.92542 Alpha virt. eigenvalues -- 2.96578 3.05291 3.08371 3.15275 3.16424 Alpha virt. eigenvalues -- 3.21737 3.22681 3.29578 3.33719 3.40761 Alpha virt. eigenvalues -- 3.41675 3.48840 3.50823 3.51061 3.52166 Alpha virt. eigenvalues -- 3.52490 3.58642 3.59054 3.61468 3.65009 Alpha virt. eigenvalues -- 3.68538 3.75256 3.85239 4.02266 4.15976 Alpha virt. eigenvalues -- 4.20695 4.21694 4.28995 4.41605 4.64020 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20782 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86110 23.88100 24.04082 Alpha virt. eigenvalues -- 24.07952 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.570749 -0.012964 0.306324 -0.172386 -0.085160 -0.079567 2 C -0.012964 5.240122 -0.015388 0.146417 0.030135 0.027873 3 C 0.306324 -0.015388 5.587805 -0.176893 -0.085412 -0.079680 4 C -0.172386 0.146417 -0.176893 5.460138 0.308454 0.485093 5 Br -0.085160 0.030135 -0.085412 0.308454 34.919765 -0.037094 6 H -0.079567 0.027873 -0.079680 0.485093 -0.037094 0.567715 7 H 0.008680 -0.026144 0.402154 -0.028815 -0.003026 0.004581 8 H 0.014300 -0.044796 0.424896 -0.043317 0.005198 -0.006648 9 O -0.029742 0.345744 -0.029838 -0.023509 -0.000078 0.000782 10 H 0.426145 -0.044737 0.014204 -0.042728 0.005102 -0.006639 11 H 0.403351 -0.026001 0.008599 -0.027810 -0.003005 0.004587 7 8 9 10 11 1 C 0.008680 0.014300 -0.029742 0.426145 0.403351 2 C -0.026144 -0.044796 0.345744 -0.044737 -0.026001 3 C 0.402154 0.424896 -0.029838 0.014204 0.008599 4 C -0.028815 -0.043317 -0.023509 -0.042728 -0.027810 5 Br -0.003026 0.005198 -0.000078 0.005102 -0.003005 6 H 0.004581 -0.006648 0.000782 -0.006639 0.004587 7 H 0.526658 -0.027393 0.002008 -0.000464 -0.000924 8 H -0.027393 0.545547 0.001874 -0.000582 -0.000463 9 O 0.002008 0.001874 8.126626 0.001832 0.001978 10 H -0.000464 -0.000582 0.001832 0.545847 -0.028063 11 H -0.000924 -0.000463 0.001978 -0.028063 0.526936 Mulliken charges: 1 1 C -0.349729 2 C 0.379739 3 C -0.356773 4 C 0.115357 5 Br -0.054879 6 H 0.118995 7 H 0.142684 8 H 0.131383 9 O -0.397678 10 H 0.130085 11 H 0.140816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078829 2 C 0.379739 3 C -0.082705 4 C 0.234352 5 Br -0.054879 9 O -0.397678 APT charges: 1 1 C -0.127029 2 C 0.855660 3 C -0.123319 4 C 0.344135 5 Br -0.281868 6 H -0.038936 7 H 0.049035 8 H 0.006012 9 O -0.741372 10 H 0.007328 11 H 0.050351 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069349 2 C 0.855660 3 C -0.068271 4 C 0.305200 5 Br -0.281868 9 O -0.741372 Electronic spatial extent (au): = 1076.1930 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= 0.0020 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7112 YY= -62.8528 ZZ= -46.1526 XY= 4.6544 XZ= 0.0014 YZ= 0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9472 ZZ= 5.7530 XY= 4.6544 XZ= 0.0014 YZ= 0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7027 ZZZ= 0.0916 XYY= 11.7018 XXY= -13.4460 XXZ= 0.0044 XZZ= 0.1770 YZZ= -9.3465 YYZ= 0.0363 XYZ= -0.0151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8769 YYYY= -1141.5229 ZZZZ= -176.9718 XXXY= 46.5555 XXXZ= 0.0093 YYYX= 99.5888 YYYZ= 0.1167 ZZZX= -0.0254 ZZZY= 0.0930 XXYY= -186.1051 XXZZ= -44.9785 YYZZ= -192.2489 XXYZ= 0.0149 YYXZ= -0.0352 ZZXY= 19.0421 N-N= 3.783101248901D+02 E-N=-7.447943467478D+03 KE= 2.801101580174D+03 Exact polarizability: 54.539 -2.977 89.969 -0.001 -0.015 63.914 Approx polarizability: 85.530 -1.167 127.221 0.004 0.022 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001141368 0.000406216 -0.003577856 2 6 -0.000000698 0.000000440 -0.000001815 3 6 -0.001089997 -0.000385143 -0.003477898 4 6 -0.000000074 -0.000000228 0.000120263 5 35 0.000000388 0.000000042 0.000002895 6 1 0.000000062 0.000000299 -0.000003934 7 1 0.002937212 0.001380780 0.001490696 8 1 -0.001841696 -0.000933915 0.001934181 9 8 -0.000000302 -0.000000233 -0.000009164 10 1 0.001889062 0.000958278 0.001983495 11 1 -0.003035326 -0.001426536 0.001539137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577856 RMS 0.001461784 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3101248902 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 0.000000 0.000134 Rot= 1.000000 -0.000015 0.000034 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208759 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76943853D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20621 -10.20436 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62044 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71365 -0.63188 -0.55739 Alpha occ. eigenvalues -- -0.51777 -0.48561 -0.46491 -0.43482 -0.42249 Alpha occ. eigenvalues -- -0.38978 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05726 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11574 0.13720 0.14754 Alpha virt. eigenvalues -- 0.15645 0.16713 0.17171 0.17410 0.20902 Alpha virt. eigenvalues -- 0.21160 0.24994 0.25112 0.25919 0.27072 Alpha virt. eigenvalues -- 0.27185 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54363 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59786 0.61437 0.62758 Alpha virt. eigenvalues -- 0.64136 0.65039 0.66976 0.67519 0.68033 Alpha virt. eigenvalues -- 0.72954 0.74524 0.76439 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97810 0.97854 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07129 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16495 1.17061 1.18249 1.21243 1.21687 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48705 1.49759 1.61612 Alpha virt. eigenvalues -- 1.69661 1.73757 1.75603 1.76313 1.77237 Alpha virt. eigenvalues -- 1.82371 1.84413 1.84702 1.86395 1.92174 Alpha virt. eigenvalues -- 1.93518 1.97236 2.00756 2.02359 2.06833 Alpha virt. eigenvalues -- 2.09530 2.11662 2.21562 2.24619 2.25652 Alpha virt. eigenvalues -- 2.27119 2.29927 2.31760 2.41114 2.43437 Alpha virt. eigenvalues -- 2.52892 2.55884 2.59607 2.66622 2.71022 Alpha virt. eigenvalues -- 2.72863 2.79218 2.79748 2.83645 2.92542 Alpha virt. eigenvalues -- 2.96578 3.05291 3.08371 3.15275 3.16424 Alpha virt. eigenvalues -- 3.21737 3.22681 3.29578 3.33719 3.40761 Alpha virt. eigenvalues -- 3.41675 3.48840 3.50823 3.51061 3.52166 Alpha virt. eigenvalues -- 3.52490 3.58642 3.59054 3.61468 3.65009 Alpha virt. eigenvalues -- 3.68538 3.75256 3.85239 4.02266 4.15976 Alpha virt. eigenvalues -- 4.20695 4.21694 4.28995 4.41605 4.64020 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20782 7.20850 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86110 23.88100 24.04082 Alpha virt. eigenvalues -- 24.07952 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.587805 -0.015388 0.306324 -0.176893 -0.085412 -0.079680 2 C -0.015388 5.240122 -0.012964 0.146417 0.030135 0.027873 3 C 0.306324 -0.012964 5.570749 -0.172386 -0.085160 -0.079567 4 C -0.176893 0.146417 -0.172386 5.460138 0.308454 0.485093 5 Br -0.085412 0.030135 -0.085160 0.308454 34.919765 -0.037094 6 H -0.079680 0.027873 -0.079567 0.485093 -0.037094 0.567715 7 H 0.008599 -0.026001 0.403351 -0.027810 -0.003005 0.004587 8 H 0.014204 -0.044737 0.426145 -0.042728 0.005102 -0.006639 9 O -0.029838 0.345744 -0.029742 -0.023509 -0.000078 0.000782 10 H 0.424896 -0.044796 0.014300 -0.043317 0.005198 -0.006648 11 H 0.402154 -0.026144 0.008680 -0.028815 -0.003026 0.004581 7 8 9 10 11 1 C 0.008599 0.014204 -0.029838 0.424896 0.402154 2 C -0.026001 -0.044737 0.345744 -0.044796 -0.026144 3 C 0.403351 0.426145 -0.029742 0.014300 0.008680 4 C -0.027810 -0.042728 -0.023509 -0.043317 -0.028815 5 Br -0.003005 0.005102 -0.000078 0.005198 -0.003026 6 H 0.004587 -0.006639 0.000782 -0.006648 0.004581 7 H 0.526936 -0.028063 0.001978 -0.000463 -0.000924 8 H -0.028063 0.545847 0.001832 -0.000582 -0.000464 9 O 0.001978 0.001832 8.126626 0.001874 0.002008 10 H -0.000463 -0.000582 0.001874 0.545547 -0.027393 11 H -0.000924 -0.000464 0.002008 -0.027393 0.526658 Mulliken charges: 1 1 C -0.356773 2 C 0.379739 3 C -0.349729 4 C 0.115357 5 Br -0.054879 6 H 0.118995 7 H 0.140816 8 H 0.130085 9 O -0.397678 10 H 0.131383 11 H 0.142684 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082705 2 C 0.379739 3 C -0.078829 4 C 0.234352 5 Br -0.054879 9 O -0.397678 APT charges: 1 1 C -0.123319 2 C 0.855660 3 C -0.127029 4 C 0.344135 5 Br -0.281868 6 H -0.038936 7 H 0.050351 8 H 0.007328 9 O -0.741372 10 H 0.006012 11 H 0.049035 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068271 2 C 0.855660 3 C -0.069349 4 C 0.305200 5 Br -0.281868 9 O -0.741372 Electronic spatial extent (au): = 1076.1930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3168 Y= -0.8520 Z= -0.0020 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7112 YY= -62.8528 ZZ= -46.1526 XY= 4.6544 XZ= -0.0014 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9472 ZZ= 5.7530 XY= 4.6544 XZ= -0.0014 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7027 ZZZ= -0.0916 XYY= 11.7018 XXY= -13.4460 XXZ= -0.0044 XZZ= 0.1770 YZZ= -9.3465 YYZ= -0.0363 XYZ= 0.0151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8769 YYYY= -1141.5229 ZZZZ= -176.9718 XXXY= 46.5555 XXXZ= -0.0093 YYYX= 99.5888 YYYZ= -0.1167 ZZZX= 0.0254 ZZZY= -0.0930 XXYY= -186.1051 XXZZ= -44.9785 YYZZ= -192.2489 XXYZ= -0.0149 YYXZ= 0.0352 ZZXY= 19.0421 N-N= 3.783101248902D+02 E-N=-7.447943467478D+03 KE= 2.801101580174D+03 Exact polarizability: 54.539 -2.977 89.969 0.001 0.015 63.914 Approx polarizability: 85.530 -1.167 127.221 -0.004 -0.022 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089997 -0.000385143 0.003477898 2 6 -0.000000698 0.000000440 0.000001815 3 6 0.001141368 0.000406216 0.003577856 4 6 -0.000000075 -0.000000228 -0.000120263 5 35 0.000000388 0.000000042 -0.000002895 6 1 0.000000062 0.000000299 0.000003934 7 1 -0.003035326 -0.001426536 -0.001539137 8 1 0.001889062 0.000958278 -0.001983495 9 8 -0.000000302 -0.000000233 0.000009164 10 1 -0.001841696 -0.000933915 -0.001934181 11 1 0.002937212 0.001380780 -0.001490696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577856 RMS 0.001461784 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2296693881 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000043 -0.000017 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208804 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77088267D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.51D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.44D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.87D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.08D-05 8.62D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.44D-08 2.76D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.87D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.55D-13 7.82D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.38D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.62 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81979 -62.47418 -56.29397 -56.29006 -56.29005 Alpha occ. eigenvalues -- -19.14224 -10.28457 -10.25671 -10.20625 -10.20623 Alpha occ. eigenvalues -- -8.69278 -6.52378 -6.51127 -6.51122 -2.63405 Alpha occ. eigenvalues -- -2.63048 -2.63042 -2.62048 -2.62046 -1.07536 Alpha occ. eigenvalues -- -0.89025 -0.78735 -0.71261 -0.63190 -0.55630 Alpha occ. eigenvalues -- -0.51734 -0.48549 -0.46492 -0.43369 -0.42252 Alpha occ. eigenvalues -- -0.38952 -0.38602 -0.36361 -0.29787 -0.29441 Alpha occ. eigenvalues -- -0.26909 Alpha virt. eigenvalues -- -0.06096 -0.02120 -0.00592 0.01723 0.02257 Alpha virt. eigenvalues -- 0.02396 0.04568 0.05341 0.05722 0.06129 Alpha virt. eigenvalues -- 0.06800 0.07460 0.08915 0.09339 0.09997 Alpha virt. eigenvalues -- 0.10196 0.11234 0.11557 0.13711 0.14750 Alpha virt. eigenvalues -- 0.15635 0.16685 0.17169 0.17400 0.20892 Alpha virt. eigenvalues -- 0.21025 0.24983 0.25062 0.25873 0.27049 Alpha virt. eigenvalues -- 0.27130 0.28484 0.30215 0.31550 0.32655 Alpha virt. eigenvalues -- 0.33108 0.34433 0.35092 0.36635 0.39058 Alpha virt. eigenvalues -- 0.40138 0.40588 0.42375 0.42519 0.45013 Alpha virt. eigenvalues -- 0.45871 0.48991 0.50969 0.54348 0.54858 Alpha virt. eigenvalues -- 0.56275 0.58208 0.59740 0.61315 0.62646 Alpha virt. eigenvalues -- 0.64128 0.64999 0.66751 0.67285 0.68038 Alpha virt. eigenvalues -- 0.72964 0.74444 0.76384 0.78321 0.82253 Alpha virt. eigenvalues -- 0.90837 0.91921 0.97769 0.97825 0.99821 Alpha virt. eigenvalues -- 1.03942 1.06123 1.07111 1.08592 1.13816 Alpha virt. eigenvalues -- 1.16466 1.17076 1.18251 1.21264 1.21689 Alpha virt. eigenvalues -- 1.22340 1.24675 1.29139 1.30826 1.34090 Alpha virt. eigenvalues -- 1.36959 1.41018 1.48702 1.49749 1.61530 Alpha virt. eigenvalues -- 1.69444 1.73600 1.75547 1.76173 1.76953 Alpha virt. eigenvalues -- 1.82314 1.84343 1.84600 1.86365 1.92112 Alpha virt. eigenvalues -- 1.93466 1.96934 2.00592 2.02349 2.06784 Alpha virt. eigenvalues -- 2.09315 2.11523 2.20893 2.24554 2.24992 Alpha virt. eigenvalues -- 2.26470 2.29744 2.31180 2.40603 2.42882 Alpha virt. eigenvalues -- 2.52667 2.55691 2.59575 2.66649 2.71038 Alpha virt. eigenvalues -- 2.72891 2.79105 2.79864 2.83581 2.92492 Alpha virt. eigenvalues -- 2.96536 3.05449 3.08333 3.15201 3.16232 Alpha virt. eigenvalues -- 3.21795 3.22816 3.29636 3.33654 3.40648 Alpha virt. eigenvalues -- 3.41695 3.48831 3.50913 3.51102 3.52214 Alpha virt. eigenvalues -- 3.52568 3.58669 3.58971 3.61561 3.64967 Alpha virt. eigenvalues -- 3.68573 3.75181 3.85235 4.02155 4.15259 Alpha virt. eigenvalues -- 4.19919 4.20870 4.29027 4.41320 4.63696 Alpha virt. eigenvalues -- 5.06684 5.20263 5.98432 6.19873 6.21283 Alpha virt. eigenvalues -- 6.29191 6.32038 6.36752 6.79479 6.79861 Alpha virt. eigenvalues -- 6.85480 7.08576 7.20786 7.20843 7.57391 Alpha virt. eigenvalues -- 7.57730 7.77828 23.85803 23.87849 24.03224 Alpha virt. eigenvalues -- 24.07663 48.05206 50.01401 289.78205 289.78686 Alpha virt. eigenvalues -- 290.024461020.87638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.589246 -0.017490 0.309027 -0.180312 -0.085514 -0.079457 2 C -0.017490 5.244021 -0.017490 0.150092 0.030360 0.027726 3 C 0.309027 -0.017490 5.589246 -0.180312 -0.085514 -0.079457 4 C -0.180312 0.150092 -0.180312 5.466768 0.308880 0.484927 5 Br -0.085514 0.030360 -0.085514 0.308880 34.919885 -0.037179 6 H -0.079457 0.027726 -0.079457 0.484927 -0.037179 0.567632 7 H 0.008796 -0.026264 0.402272 -0.028895 -0.003033 0.004577 8 H 0.014410 -0.044858 0.424927 -0.043366 0.005184 -0.006648 9 O -0.029671 0.345382 -0.029671 -0.023752 -0.000083 0.000790 10 H 0.424927 -0.044858 0.014410 -0.043366 0.005184 -0.006648 11 H 0.402272 -0.026264 0.008796 -0.028895 -0.003033 0.004577 7 8 9 10 11 1 C 0.008796 0.014410 -0.029671 0.424927 0.402272 2 C -0.026264 -0.044858 0.345382 -0.044858 -0.026264 3 C 0.402272 0.424927 -0.029671 0.014410 0.008796 4 C -0.028895 -0.043366 -0.023752 -0.043366 -0.028895 5 Br -0.003033 0.005184 -0.000083 0.005184 -0.003033 6 H 0.004577 -0.006648 0.000790 -0.006648 0.004577 7 H 0.526690 -0.027414 0.002010 -0.000462 -0.000931 8 H -0.027414 0.545527 0.001874 -0.000588 -0.000462 9 O 0.002010 0.001874 8.126810 0.001874 0.002010 10 H -0.000462 -0.000588 0.001874 0.545527 -0.027414 11 H -0.000931 -0.000462 0.002010 -0.027414 0.526690 Mulliken charges: 1 1 C -0.356233 2 C 0.379645 3 C -0.356233 4 C 0.118232 5 Br -0.055135 6 H 0.119160 7 H 0.142654 8 H 0.131415 9 O -0.397574 10 H 0.131415 11 H 0.142654 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082164 2 C 0.379645 3 C -0.082164 4 C 0.237392 5 Br -0.055135 9 O -0.397574 APT charges: 1 1 C -0.123271 2 C 0.855125 3 C -0.123271 4 C 0.343036 5 Br -0.281563 6 H -0.038845 7 H 0.048975 8 H 0.005962 9 O -0.741087 10 H 0.005962 11 H 0.048975 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068334 2 C 0.855125 3 C -0.068334 4 C 0.304192 5 Br -0.281563 9 O -0.741087 Electronic spatial extent (au): = 1076.4042 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3169 Y= -0.8554 Z= 0.0000 Tot= 1.5703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7158 YY= -62.8717 ZZ= -46.1685 XY= 4.6612 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2029 YY= -10.9531 ZZ= 5.7502 XY= 4.6612 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9824 YYY= -98.7692 ZZZ= -0.0000 XYY= 11.7150 XXY= -13.4589 XXZ= 0.0000 XZZ= 0.1822 YZZ= -9.3633 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.0305 YYYY= -1141.7074 ZZZZ= -177.3626 XXXY= 46.5337 XXXZ= 0.0000 YYYX= 99.5837 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.1592 XXZZ= -45.0135 YYZZ= -192.3397 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0761 N-N= 3.782296693881D+02 E-N=-7.447765244877D+03 KE= 2.801076743447D+03 Exact polarizability: 54.679 -2.934 90.052 0.000 -0.000 64.129 Approx polarizability: 85.789 -1.080 127.386 -0.000 -0.000 92.999 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078974 -0.000415311 0.003569405 2 6 -0.000039838 0.000088828 0.000000000 3 6 -0.001078974 -0.000415311 -0.003569405 4 6 0.000009534 -0.000120973 0.000000000 5 35 0.000020138 0.000002804 -0.000000000 6 1 0.000018748 -0.000013007 -0.000000000 7 1 0.002931279 0.001370512 0.001485024 8 1 -0.001850481 -0.000935235 0.001964235 9 8 -0.000012230 0.000002416 -0.000000000 10 1 -0.001850481 -0.000935235 -0.001964235 11 1 0.002931279 0.001370512 -0.001485024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569405 RMS 0.001454838 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3905826133 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000043 0.000017 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208679 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76815655D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.48D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.75D+01 9.53D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.82D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.56D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.93D-05 8.48D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.13D-08 2.70D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.42D-11 1.18D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.40D-13 7.85D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.00D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.33 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81972 -62.47411 -56.29391 -56.29000 -56.28999 Alpha occ. eigenvalues -- -19.14232 -10.28457 -10.25660 -10.20434 -10.20432 Alpha occ. eigenvalues -- -8.69272 -6.52371 -6.51120 -6.51115 -2.63398 Alpha occ. eigenvalues -- -2.63041 -2.63035 -2.62041 -2.62040 -1.07542 Alpha occ. eigenvalues -- -0.89020 -0.78732 -0.71467 -0.63187 -0.55849 Alpha occ. eigenvalues -- -0.51819 -0.48572 -0.46491 -0.43595 -0.42247 Alpha occ. eigenvalues -- -0.39004 -0.38592 -0.36434 -0.29779 -0.29433 Alpha occ. eigenvalues -- -0.26904 Alpha virt. eigenvalues -- -0.06025 -0.02103 -0.00576 0.01741 0.02273 Alpha virt. eigenvalues -- 0.02401 0.04585 0.05367 0.05731 0.06148 Alpha virt. eigenvalues -- 0.06801 0.07463 0.08931 0.09368 0.10034 Alpha virt. eigenvalues -- 0.10202 0.11316 0.11592 0.13728 0.14758 Alpha virt. eigenvalues -- 0.15657 0.16740 0.17175 0.17418 0.20943 Alpha virt. eigenvalues -- 0.21265 0.25028 0.25139 0.25969 0.27097 Alpha virt. eigenvalues -- 0.27234 0.28482 0.30242 0.31540 0.32652 Alpha virt. eigenvalues -- 0.33112 0.34422 0.35095 0.36635 0.39053 Alpha virt. eigenvalues -- 0.40114 0.40590 0.42374 0.42537 0.45065 Alpha virt. eigenvalues -- 0.45913 0.49022 0.50975 0.54377 0.54886 Alpha virt. eigenvalues -- 0.56299 0.58129 0.59832 0.61573 0.62862 Alpha virt. eigenvalues -- 0.64144 0.65084 0.67374 0.67573 0.68029 Alpha virt. eigenvalues -- 0.72945 0.74600 0.76493 0.78326 0.82283 Alpha virt. eigenvalues -- 0.90833 0.91979 0.97854 0.97879 0.99885 Alpha virt. eigenvalues -- 1.03942 1.06085 1.07145 1.08589 1.13814 Alpha virt. eigenvalues -- 1.16523 1.17045 1.18248 1.21223 1.21685 Alpha virt. eigenvalues -- 1.22311 1.24689 1.29173 1.30823 1.34072 Alpha virt. eigenvalues -- 1.36939 1.41081 1.48710 1.49770 1.61696 Alpha virt. eigenvalues -- 1.69891 1.73923 1.75635 1.76495 1.77484 Alpha virt. eigenvalues -- 1.82427 1.84514 1.84777 1.86423 1.92238 Alpha virt. eigenvalues -- 1.93568 1.97537 2.00929 2.02368 2.06883 Alpha virt. eigenvalues -- 2.09757 2.11812 2.22249 2.24782 2.26314 Alpha virt. eigenvalues -- 2.27838 2.29996 2.32275 2.41644 2.43939 Alpha virt. eigenvalues -- 2.53116 2.56069 2.59640 2.66595 2.71008 Alpha virt. eigenvalues -- 2.72833 2.79333 2.79632 2.83707 2.92591 Alpha virt. eigenvalues -- 2.96619 3.05139 3.08400 3.15352 3.16615 Alpha virt. eigenvalues -- 3.21707 3.22517 3.29521 3.33783 3.40878 Alpha virt. eigenvalues -- 3.41654 3.48861 3.50839 3.50885 3.52133 Alpha virt. eigenvalues -- 3.52408 3.58614 3.59139 3.61378 3.65053 Alpha virt. eigenvalues -- 3.68505 3.75327 3.85242 4.02375 4.17042 Alpha virt. eigenvalues -- 4.21411 4.22225 4.28971 4.41898 4.64336 Alpha virt. eigenvalues -- 5.06661 5.20261 5.98441 6.19877 6.21287 Alpha virt. eigenvalues -- 6.29216 6.32046 6.36744 6.79491 6.79857 Alpha virt. eigenvalues -- 6.85484 7.08583 7.20779 7.20856 7.57398 Alpha virt. eigenvalues -- 7.57736 7.77832 23.86348 23.88466 24.05004 Alpha virt. eigenvalues -- 24.08132 48.05195 50.01400 289.78213 289.78693 Alpha virt. eigenvalues -- 290.024581020.87623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.569360 -0.010903 0.303667 -0.169018 -0.085064 -0.079788 2 C -0.010903 5.236264 -0.010903 0.142784 0.029914 0.028020 3 C 0.303667 -0.010903 5.569360 -0.169018 -0.085064 -0.079788 4 C -0.169018 0.142784 -0.169018 5.453570 0.308036 0.485256 5 Br -0.085064 0.029914 -0.085064 0.308036 34.919644 -0.037008 6 H -0.079788 0.028020 -0.079788 0.485256 -0.037008 0.567798 7 H 0.008484 -0.025883 0.403235 -0.027731 -0.002998 0.004591 8 H 0.014093 -0.044674 0.426111 -0.042676 0.005115 -0.006639 9 O -0.029905 0.346102 -0.029905 -0.023270 -0.000073 0.000774 10 H 0.426111 -0.044674 0.014093 -0.042676 0.005115 -0.006639 11 H 0.403235 -0.025883 0.008484 -0.027731 -0.002998 0.004591 7 8 9 10 11 1 C 0.008484 0.014093 -0.029905 0.426111 0.403235 2 C -0.025883 -0.044674 0.346102 -0.044674 -0.025883 3 C 0.403235 0.426111 -0.029905 0.014093 0.008484 4 C -0.027731 -0.042676 -0.023270 -0.042676 -0.027731 5 Br -0.002998 0.005115 -0.000073 0.005115 -0.002998 6 H 0.004591 -0.006639 0.000774 -0.006639 0.004591 7 H 0.526903 -0.028042 0.001977 -0.000465 -0.000918 8 H -0.028042 0.545866 0.001832 -0.000577 -0.000465 9 O 0.001977 0.001832 8.126442 0.001832 0.001977 10 H -0.000465 -0.000577 0.001832 0.545866 -0.028042 11 H -0.000918 -0.000465 0.001977 -0.028042 0.526903 Mulliken charges: 1 1 C -0.350271 2 C 0.379837 3 C -0.350271 4 C 0.112473 5 Br -0.054620 6 H 0.118831 7 H 0.140846 8 H 0.130054 9 O -0.397783 10 H 0.130054 11 H 0.140846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079370 2 C 0.379837 3 C -0.079370 4 C 0.231305 5 Br -0.054620 9 O -0.397783 APT charges: 1 1 C -0.127080 2 C 0.856195 3 C -0.127080 4 C 0.345235 5 Br -0.282173 6 H -0.039027 7 H 0.050413 8 H 0.007380 9 O -0.741656 10 H 0.007380 11 H 0.050413 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069287 2 C 0.856195 3 C -0.069287 4 C 0.306208 5 Br -0.282173 9 O -0.741656 Electronic spatial extent (au): = 1075.9817 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8485 Z= -0.0000 Tot= 1.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7067 YY= -62.8338 ZZ= -46.1366 XY= 4.6476 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1857 YY= -10.9414 ZZ= 5.7557 XY= 4.6476 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9756 YYY= -98.6363 ZZZ= 0.0000 XYY= 11.6886 XXY= -13.4330 XXZ= -0.0000 XZZ= 0.1718 YZZ= -9.3296 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.7232 YYYY= -1141.3380 ZZZZ= -176.5809 XXXY= 46.5773 XXXZ= -0.0000 YYYX= 99.5939 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.0509 XXZZ= -44.9435 YYZZ= -192.1581 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0081 N-N= 3.783905826133D+02 E-N=-7.448121694503D+03 KE= 2.801126413449D+03 Exact polarizability: 54.398 -3.020 89.885 0.000 -0.000 63.700 Approx polarizability: 85.271 -1.253 127.056 0.000 0.000 92.429 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128571 0.000435595 -0.003669313 2 6 0.000038455 -0.000087909 -0.000000000 3 6 0.001128571 0.000435595 0.003669314 4 6 -0.000009623 0.000120457 -0.000000000 5 35 -0.000019402 -0.000002684 0.000000000 6 1 -0.000018489 0.000013608 -0.000000000 7 1 -0.003028424 -0.001415799 -0.001533086 8 1 0.001898566 0.000959925 -0.002014390 9 8 0.000011635 -0.000002914 0.000000000 10 1 0.001898566 0.000959925 0.002014390 11 1 -0.003028424 -0.001415798 0.001533086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669314 RMS 0.001498477 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3024209212 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000130 -0.000083 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208530 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77163984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.50D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.46D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.94D-05 8.58D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.19D-08 2.70D-05. 13 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.56D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.23D-13 6.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.46 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81975 -62.47414 -56.29393 -56.29002 -56.29001 Alpha occ. eigenvalues -- -19.14226 -10.28455 -10.25690 -10.20517 -10.20515 Alpha occ. eigenvalues -- -8.69274 -6.52374 -6.51122 -6.51117 -2.63401 Alpha occ. eigenvalues -- -2.63044 -2.63038 -2.62043 -2.62042 -1.07538 Alpha occ. eigenvalues -- -0.89012 -0.78732 -0.71378 -0.63141 -0.55748 Alpha occ. eigenvalues -- -0.51804 -0.48549 -0.46487 -0.43478 -0.42225 Alpha occ. eigenvalues -- -0.38995 -0.38595 -0.36387 -0.29784 -0.29432 Alpha occ. eigenvalues -- -0.26904 Alpha virt. eigenvalues -- -0.06064 -0.02105 -0.00579 0.01727 0.02265 Alpha virt. eigenvalues -- 0.02395 0.04574 0.05354 0.05730 0.06137 Alpha virt. eigenvalues -- 0.06798 0.07462 0.08929 0.09346 0.10025 Alpha virt. eigenvalues -- 0.10199 0.11256 0.11587 0.13732 0.14758 Alpha virt. eigenvalues -- 0.15645 0.16693 0.17154 0.17402 0.20943 Alpha virt. eigenvalues -- 0.21207 0.25008 0.25073 0.25948 0.27054 Alpha virt. eigenvalues -- 0.27172 0.28468 0.30219 0.31552 0.32648 Alpha virt. eigenvalues -- 0.33111 0.34435 0.35096 0.36640 0.39056 Alpha virt. eigenvalues -- 0.40116 0.40591 0.42380 0.42533 0.45033 Alpha virt. eigenvalues -- 0.45877 0.49017 0.50981 0.54333 0.54885 Alpha virt. eigenvalues -- 0.56280 0.58195 0.59765 0.61539 0.62659 Alpha virt. eigenvalues -- 0.64157 0.65024 0.67002 0.67510 0.68010 Alpha virt. eigenvalues -- 0.72946 0.74454 0.76477 0.78335 0.82283 Alpha virt. eigenvalues -- 0.90829 0.91969 0.97820 0.97880 0.99838 Alpha virt. eigenvalues -- 1.03953 1.06126 1.07084 1.08593 1.13809 Alpha virt. eigenvalues -- 1.16540 1.17061 1.18261 1.21252 1.21672 Alpha virt. eigenvalues -- 1.22339 1.24661 1.29166 1.30828 1.34088 Alpha virt. eigenvalues -- 1.36956 1.41068 1.48712 1.49758 1.61606 Alpha virt. eigenvalues -- 1.69645 1.73861 1.75584 1.76279 1.77207 Alpha virt. eigenvalues -- 1.82353 1.84412 1.84611 1.86348 1.92197 Alpha virt. eigenvalues -- 1.93509 1.97420 2.00783 2.02363 2.06794 Alpha virt. eigenvalues -- 2.09590 2.11735 2.21347 2.24635 2.25686 Alpha virt. eigenvalues -- 2.27395 2.29767 2.31432 2.41070 2.43444 Alpha virt. eigenvalues -- 2.52968 2.55921 2.59653 2.66566 2.71125 Alpha virt. eigenvalues -- 2.72830 2.79245 2.79732 2.83623 2.92540 Alpha virt. eigenvalues -- 2.96546 3.05407 3.08354 3.15038 3.16426 Alpha virt. eigenvalues -- 3.21876 3.22595 3.29554 3.33738 3.40852 Alpha virt. eigenvalues -- 3.41682 3.48862 3.50887 3.51054 3.52189 Alpha virt. eigenvalues -- 3.52421 3.58599 3.59013 3.61461 3.64989 Alpha virt. eigenvalues -- 3.68571 3.75307 3.85119 4.02352 4.16239 Alpha virt. eigenvalues -- 4.20891 4.21116 4.28974 4.41734 4.63994 Alpha virt. eigenvalues -- 5.06673 5.20276 5.98453 6.19875 6.21287 Alpha virt. eigenvalues -- 6.29200 6.32038 6.36741 6.79485 6.79857 Alpha virt. eigenvalues -- 6.85485 7.08564 7.20786 7.20862 7.57399 Alpha virt. eigenvalues -- 7.57734 7.77827 23.86071 23.87946 24.04216 Alpha virt. eigenvalues -- 24.07855 48.05201 50.01407 289.78213 289.78688 Alpha virt. eigenvalues -- 290.024481020.87630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.580278 -0.014560 0.307533 -0.175411 -0.085454 -0.079842 2 C -0.014560 5.240194 -0.014560 0.146121 0.030235 0.027960 3 C 0.307533 -0.014560 5.580278 -0.175411 -0.085454 -0.079842 4 C -0.175411 0.146121 -0.175411 5.461556 0.308771 0.484805 5 Br -0.085454 0.030235 -0.085454 0.308771 34.919730 -0.037085 6 H -0.079842 0.027960 -0.079842 0.484805 -0.037085 0.567975 7 H 0.008630 -0.026231 0.403016 -0.029001 -0.003000 0.004584 8 H 0.014095 -0.044605 0.425384 -0.042240 0.005123 -0.006644 9 O -0.029641 0.345581 -0.029641 -0.023616 -0.000074 0.000786 10 H 0.425384 -0.044605 0.014095 -0.042240 0.005123 -0.006644 11 H 0.403016 -0.026231 0.008630 -0.029001 -0.003000 0.004584 7 8 9 10 11 1 C 0.008630 0.014095 -0.029641 0.425384 0.403016 2 C -0.026231 -0.044605 0.345581 -0.044605 -0.026231 3 C 0.403016 0.425384 -0.029641 0.014095 0.008630 4 C -0.029001 -0.042240 -0.023616 -0.042240 -0.029001 5 Br -0.003000 0.005123 -0.000074 0.005123 -0.003000 6 H 0.004584 -0.006644 0.000786 -0.006644 0.004584 7 H 0.526949 -0.027786 0.001982 -0.000464 -0.000915 8 H -0.027786 0.545612 0.001851 -0.000577 -0.000464 9 O 0.001982 0.001851 8.126680 0.001851 0.001982 10 H -0.000464 -0.000577 0.001851 0.545612 -0.027786 11 H -0.000915 -0.000464 0.001982 -0.027786 0.526949 Mulliken charges: 1 1 C -0.354028 2 C 0.380701 3 C -0.354028 4 C 0.115669 5 Br -0.054914 6 H 0.119363 7 H 0.142237 8 H 0.130252 9 O -0.397741 10 H 0.130252 11 H 0.142237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081538 2 C 0.380701 3 C -0.081538 4 C 0.235031 5 Br -0.054914 9 O -0.397741 APT charges: 1 1 C -0.125735 2 C 0.856060 3 C -0.125735 4 C 0.344725 5 Br -0.281615 6 H -0.039492 7 H 0.049182 8 H 0.007531 9 O -0.741634 10 H 0.007531 11 H 0.049182 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069022 2 C 0.856060 3 C -0.069022 4 C 0.305233 5 Br -0.281615 9 O -0.741634 Electronic spatial extent (au): = 1076.1602 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3177 Y= -0.8513 Z= 0.0000 Tot= 1.5688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7119 YY= -62.8499 ZZ= -46.1494 XY= 4.6583 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1919 YY= -10.9462 ZZ= 5.7543 XY= 4.6583 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0064 YYY= -98.6710 ZZZ= 0.0000 XYY= 11.7175 XXY= -13.4449 XXZ= 0.0000 XZZ= 0.1704 YZZ= -9.3416 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9427 YYYY= -1141.4041 ZZZZ= -176.8533 XXXY= 46.5966 XXXZ= 0.0000 YYYX= 99.6479 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.1174 XXZZ= -44.9767 YYZZ= -192.2178 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0359 N-N= 3.783024209212D+02 E-N=-7.447928607069D+03 KE= 2.801100487619D+03 Exact polarizability: 54.587 -2.984 89.965 0.000 -0.000 63.825 Approx polarizability: 85.615 -1.143 127.254 -0.000 -0.000 92.612 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004444646 -0.002136511 -0.001334517 2 6 -0.000002140 -0.000106134 0.000000000 3 6 -0.004444646 -0.002136510 0.001334517 4 6 0.001920310 -0.000122612 0.000000000 5 35 0.000010696 0.000023984 -0.000000000 6 1 -0.001900379 0.000098781 -0.000000000 7 1 0.002207834 0.001050874 0.001231058 8 1 0.002234217 0.001117131 -0.002529434 9 8 -0.000023297 0.000042992 -0.000000000 10 1 0.002234217 0.001117131 0.002529434 11 1 0.002207834 0.001050874 -0.001231058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004444646 RMS 0.001739064 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3178366591 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000130 0.000083 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208562 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76664745D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.50D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.21D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.05D-05 8.53D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.37D-08 2.75D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.70D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.95D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.19D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.49 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81977 -62.47416 -56.29395 -56.29004 -56.29003 Alpha occ. eigenvalues -- -19.14230 -10.28459 -10.25641 -10.20542 -10.20540 Alpha occ. eigenvalues -- -8.69276 -6.52375 -6.51125 -6.51120 -2.63402 Alpha occ. eigenvalues -- -2.63046 -2.63040 -2.62046 -2.62045 -1.07539 Alpha occ. eigenvalues -- -0.89033 -0.78735 -0.71351 -0.63236 -0.55736 Alpha occ. eigenvalues -- -0.51745 -0.48571 -0.46496 -0.43487 -0.42274 Alpha occ. eigenvalues -- -0.38959 -0.38598 -0.36408 -0.29781 -0.29443 Alpha occ. eigenvalues -- -0.26909 Alpha virt. eigenvalues -- -0.06058 -0.02118 -0.00589 0.01737 0.02266 Alpha virt. eigenvalues -- 0.02401 0.04579 0.05354 0.05723 0.06140 Alpha virt. eigenvalues -- 0.06803 0.07461 0.08916 0.09361 0.10007 Alpha virt. eigenvalues -- 0.10198 0.11294 0.11562 0.13707 0.14750 Alpha virt. eigenvalues -- 0.15646 0.16733 0.17190 0.17416 0.20891 Alpha virt. eigenvalues -- 0.21080 0.25007 0.25131 0.25889 0.27094 Alpha virt. eigenvalues -- 0.27192 0.28499 0.30238 0.31538 0.32658 Alpha virt. eigenvalues -- 0.33108 0.34421 0.35091 0.36629 0.39055 Alpha virt. eigenvalues -- 0.40137 0.40587 0.42369 0.42523 0.45046 Alpha virt. eigenvalues -- 0.45908 0.48996 0.50964 0.54392 0.54859 Alpha virt. eigenvalues -- 0.56295 0.58141 0.59809 0.61336 0.62838 Alpha virt. eigenvalues -- 0.64117 0.65063 0.67133 0.67354 0.68056 Alpha virt. eigenvalues -- 0.72963 0.74589 0.76397 0.78313 0.82255 Alpha virt. eigenvalues -- 0.90840 0.91931 0.97803 0.97824 0.99868 Alpha virt. eigenvalues -- 1.03930 1.06082 1.07172 1.08588 1.13821 Alpha virt. eigenvalues -- 1.16452 1.17060 1.18238 1.21236 1.21701 Alpha virt. eigenvalues -- 1.22312 1.24703 1.29147 1.30820 1.34074 Alpha virt. eigenvalues -- 1.36942 1.41030 1.48699 1.49761 1.61619 Alpha virt. eigenvalues -- 1.69685 1.73656 1.75613 1.76369 1.77222 Alpha virt. eigenvalues -- 1.82388 1.84446 1.84764 1.86444 1.92153 Alpha virt. eigenvalues -- 1.93520 1.97057 2.00740 2.02354 2.06874 Alpha virt. eigenvalues -- 2.09450 2.11628 2.21747 2.24699 2.25401 Alpha virt. eigenvalues -- 2.27178 2.30044 2.31938 2.41182 2.43393 Alpha virt. eigenvalues -- 2.52813 2.55843 2.59564 2.66678 2.70920 Alpha virt. eigenvalues -- 2.72894 2.79194 2.79766 2.83664 2.92540 Alpha virt. eigenvalues -- 2.96609 3.05182 3.08380 3.15508 3.16421 Alpha virt. eigenvalues -- 3.21631 3.22743 3.29604 3.33700 3.40673 Alpha virt. eigenvalues -- 3.41670 3.48831 3.50888 3.50934 3.52140 Alpha virt. eigenvalues -- 3.52551 3.58685 3.59094 3.61474 3.65027 Alpha virt. eigenvalues -- 3.68506 3.75185 3.85360 4.02182 4.16122 Alpha virt. eigenvalues -- 4.21018 4.21310 4.28994 4.41529 4.64057 Alpha virt. eigenvalues -- 5.06672 5.20248 5.98420 6.19875 6.21283 Alpha virt. eigenvalues -- 6.29207 6.32046 6.36755 6.79485 6.79861 Alpha virt. eigenvalues -- 6.85479 7.08595 7.20779 7.20837 7.57390 Alpha virt. eigenvalues -- 7.57732 7.77832 23.86149 23.88321 24.04020 Alpha virt. eigenvalues -- 24.07925 48.05201 50.01394 289.78206 289.78690 Alpha virt. eigenvalues -- 290.024551020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.578457 -0.013875 0.305221 -0.173990 -0.085124 -0.079399 2 C -0.013875 5.240100 -0.013875 0.146775 0.030038 0.027783 3 C 0.305221 -0.013875 5.578457 -0.173990 -0.085124 -0.079399 4 C -0.173990 0.146775 -0.173990 5.458825 0.308145 0.485374 5 Br -0.085124 0.030038 -0.085124 0.308145 34.919796 -0.037100 6 H -0.079399 0.027783 -0.079399 0.485374 -0.037100 0.567455 7 H 0.008656 -0.025933 0.402519 -0.027639 -0.003032 0.004584 8 H 0.014402 -0.044920 0.425635 -0.043788 0.005176 -0.006642 9 O -0.029934 0.345900 -0.029934 -0.023404 -0.000082 0.000778 10 H 0.425635 -0.044920 0.014402 -0.043788 0.005176 -0.006642 11 H 0.402519 -0.025933 0.008656 -0.027639 -0.003032 0.004584 7 8 9 10 11 1 C 0.008656 0.014402 -0.029934 0.425635 0.402519 2 C -0.025933 -0.044920 0.345900 -0.044920 -0.025933 3 C 0.402519 0.425635 -0.029934 0.014402 0.008656 4 C -0.027639 -0.043788 -0.023404 -0.043788 -0.027639 5 Br -0.003032 0.005176 -0.000082 0.005176 -0.003032 6 H 0.004584 -0.006642 0.000778 -0.006642 0.004584 7 H 0.526628 -0.027667 0.002006 -0.000463 -0.000934 8 H -0.027667 0.545782 0.001855 -0.000587 -0.000463 9 O 0.002006 0.001855 8.126571 0.001855 0.002006 10 H -0.000463 -0.000587 0.001855 0.545782 -0.027667 11 H -0.000934 -0.000463 0.002006 -0.027667 0.526628 Mulliken charges: 1 1 C -0.352568 2 C 0.378861 3 C -0.352568 4 C 0.115119 5 Br -0.054836 6 H 0.118623 7 H 0.141276 8 H 0.131217 9 O -0.397616 10 H 0.131217 11 H 0.141276 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080076 2 C 0.378861 3 C -0.080076 4 C 0.233742 5 Br -0.054836 9 O -0.397616 APT charges: 1 1 C -0.124607 2 C 0.855267 3 C -0.124607 4 C 0.343558 5 Br -0.282120 6 H -0.038387 7 H 0.050200 8 H 0.005802 9 O -0.741109 10 H 0.005802 11 H 0.050200 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068604 2 C 0.855267 3 C -0.068604 4 C 0.305171 5 Br -0.282120 9 O -0.741109 Electronic spatial extent (au): = 1076.2260 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3157 Y= -0.8526 Z= -0.0000 Tot= 1.5679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7107 YY= -62.8556 ZZ= -46.1559 XY= 4.6505 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1967 YY= -10.9482 ZZ= 5.7515 XY= 4.6505 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9515 YYY= -98.7347 ZZZ= -0.0000 XYY= 11.6859 XXY= -13.4470 XXZ= -0.0000 XZZ= 0.1835 YZZ= -9.3516 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8115 YYYY= -1141.6411 ZZZZ= -177.0924 XXXY= 46.5143 XXXZ= -0.0000 YYYX= 99.5295 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.0927 XXZZ= -44.9808 YYZZ= -192.2805 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0482 N-N= 3.783178366591D+02 E-N=-7.447958285508D+03 KE= 2.801102689558D+03 Exact polarizability: 54.491 -2.969 89.972 0.000 -0.000 64.004 Approx polarizability: 85.445 -1.191 127.188 0.000 0.000 92.816 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004433785 0.002127060 0.001214342 2 6 0.000002425 0.000105679 -0.000000000 3 6 0.004433785 0.002127059 -0.001214342 4 6 -0.001956312 0.000125536 -0.000000000 5 35 -0.000009726 -0.000023746 0.000000000 6 1 0.001935064 -0.000099482 0.000000000 7 1 -0.002265646 -0.001077922 -0.001265629 8 1 -0.002165081 -0.001081494 0.002446769 9 8 0.000022433 -0.000043276 0.000000000 10 1 -0.002165081 -0.001081494 -0.002446770 11 1 -0.002265646 -0.001077922 0.001265629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004433785 RMS 0.001726864 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3101284616 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000000 -0.000000 0.000049 Rot= 1.000000 0.000011 -0.000098 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208527 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76960227D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.99D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.27D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.62D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.47D-13 7.88D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.18D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20539 -10.20518 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62045 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71365 -0.63188 -0.55741 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43481 -0.42249 Alpha occ. eigenvalues -- -0.38979 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13719 0.14754 Alpha virt. eigenvalues -- 0.15645 0.16713 0.17171 0.17410 0.20913 Alpha virt. eigenvalues -- 0.21148 0.25005 0.25105 0.25920 0.27065 Alpha virt. eigenvalues -- 0.27190 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54362 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61437 0.62747 Alpha virt. eigenvalues -- 0.64136 0.65045 0.67064 0.67436 0.68033 Alpha virt. eigenvalues -- 0.72954 0.74523 0.76438 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97808 0.97856 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21243 1.21688 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61612 Alpha virt. eigenvalues -- 1.69665 1.73757 1.75599 1.76323 1.77217 Alpha virt. eigenvalues -- 1.82372 1.84425 1.84689 1.86394 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97242 2.00756 2.02359 2.06833 Alpha virt. eigenvalues -- 2.09530 2.11663 2.21562 2.24620 2.25705 Alpha virt. eigenvalues -- 2.27097 2.29925 2.31740 2.41126 2.43415 Alpha virt. eigenvalues -- 2.52885 2.55886 2.59609 2.66621 2.71024 Alpha virt. eigenvalues -- 2.72860 2.79201 2.79768 2.83644 2.92542 Alpha virt. eigenvalues -- 2.96577 3.05288 3.08372 3.15273 3.16424 Alpha virt. eigenvalues -- 3.21752 3.22670 3.29579 3.33719 3.40761 Alpha virt. eigenvalues -- 3.41677 3.48846 3.50879 3.51002 3.52166 Alpha virt. eigenvalues -- 3.52486 3.58635 3.59060 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75246 3.85239 4.02267 4.16177 Alpha virt. eigenvalues -- 4.20854 4.21321 4.28985 4.41627 4.64027 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86126 23.88118 24.04118 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579336 -0.014470 0.306361 -0.174511 -0.085294 -0.079652 2 C -0.014470 5.240143 -0.013949 0.146441 0.030136 0.027873 3 C 0.306361 -0.013949 5.579369 -0.174861 -0.085282 -0.079594 4 C -0.174511 0.146441 -0.174861 5.460180 0.308457 0.485092 5 Br -0.085294 0.030136 -0.085282 0.308457 34.919763 -0.037093 6 H -0.079652 0.027873 -0.079594 0.485092 -0.037093 0.567714 7 H 0.008735 -0.026286 0.403113 -0.029149 -0.003013 0.004587 8 H 0.014063 -0.044590 0.425214 -0.042075 0.005117 -0.006623 9 O -0.029887 0.345741 -0.029688 -0.023510 -0.000078 0.000782 10 H 0.425807 -0.044934 0.014433 -0.043954 0.005182 -0.006664 11 H 0.402418 -0.025877 0.008552 -0.027491 -0.003019 0.004581 7 8 9 10 11 1 C 0.008735 0.014063 -0.029887 0.425807 0.402418 2 C -0.026286 -0.044590 0.345741 -0.044934 -0.025877 3 C 0.403113 0.425214 -0.029688 0.014433 0.008552 4 C -0.029149 -0.042075 -0.023510 -0.043954 -0.027491 5 Br -0.003013 0.005117 -0.000078 0.005182 -0.003019 6 H 0.004587 -0.006623 0.000782 -0.006664 0.004581 7 H 0.526893 -0.027766 0.001981 -0.000461 -0.000924 8 H -0.027766 0.545649 0.001864 -0.000582 -0.000466 9 O 0.001981 0.001864 8.126626 0.001841 0.002007 10 H -0.000461 -0.000582 0.001841 0.545747 -0.027687 11 H -0.000924 -0.000466 0.002007 -0.027687 0.526685 Mulliken charges: 1 1 C -0.352906 2 C 0.379772 3 C -0.353669 4 C 0.115382 5 Br -0.054875 6 H 0.118996 7 H 0.142290 8 H 0.130195 9 O -0.397678 10 H 0.131271 11 H 0.141222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080414 2 C 0.379772 3 C -0.081183 4 C 0.234379 5 Br -0.054875 9 O -0.397678 APT charges: 1 1 C -0.124484 2 C 0.855664 3 C -0.125858 4 C 0.344137 5 Br -0.281868 6 H -0.038936 7 H 0.049324 8 H 0.007391 9 O -0.741372 10 H 0.005943 11 H 0.050059 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068482 2 C 0.855664 3 C -0.069144 4 C 0.305201 5 Br -0.281868 9 O -0.741372 Electronic spatial extent (au): = 1076.1931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8520 Z= -0.0033 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7112 YY= -62.8528 ZZ= -46.1527 XY= 4.6544 XZ= 0.0021 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9472 ZZ= 5.7529 XY= 4.6544 XZ= 0.0021 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7028 ZZZ= -0.0237 XYY= 11.7017 XXY= -13.4460 XXZ= -0.0107 XZZ= 0.1770 YZZ= -9.3466 YYZ= -0.0112 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8768 YYYY= -1141.5228 ZZZZ= -176.9729 XXXY= 46.5555 XXXZ= -0.0924 YYYX= 99.5887 YYYZ= -0.0927 ZZZX= -0.0572 ZZZY= -0.0494 XXYY= -186.1050 XXZZ= -44.9787 YYZZ= -192.2492 XXYZ= -0.0092 YYXZ= -0.0341 ZZXY= 19.0420 N-N= 3.783101284616D+02 E-N=-7.447943453439D+03 KE= 2.801101588829D+03 Exact polarizability: 54.539 -2.977 89.969 0.134 0.071 63.915 Approx polarizability: 85.530 -1.167 127.221 0.193 0.096 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004572839 0.002214809 0.001287917 2 6 0.000000178 -0.000000271 -0.000050735 3 6 -0.004587126 -0.002226005 0.001418458 4 6 -0.000000157 0.000000778 -0.000050246 5 35 0.000000354 -0.000000013 0.000000824 6 1 0.000000136 0.000000313 0.000026098 7 1 0.002290903 0.001086956 0.001288617 8 1 0.002351894 0.001182157 -0.002672189 9 8 -0.000000433 -0.000000083 0.000006830 10 1 -0.002275827 -0.001142866 -0.002581245 11 1 -0.002352762 -0.001115774 0.001325671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587126 RMS 0.001734984 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3101284606 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000000 0.000000 -0.000049 Rot= 1.000000 -0.000011 0.000098 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208527 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76960228D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.02D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.20D-02 1.58D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.99D-05 8.55D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.27D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.63D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.48D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.23D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.47 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81976 -62.47415 -56.29394 -56.29003 -56.29002 Alpha occ. eigenvalues -- -19.14228 -10.28457 -10.25665 -10.20539 -10.20518 Alpha occ. eigenvalues -- -8.69275 -6.52374 -6.51123 -6.51119 -2.63401 Alpha occ. eigenvalues -- -2.63045 -2.63039 -2.62045 -2.62043 -1.07539 Alpha occ. eigenvalues -- -0.89022 -0.78733 -0.71365 -0.63188 -0.55741 Alpha occ. eigenvalues -- -0.51776 -0.48561 -0.46491 -0.43481 -0.42249 Alpha occ. eigenvalues -- -0.38979 -0.38596 -0.36397 -0.29783 -0.29437 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.06061 -0.02111 -0.00584 0.01732 0.02265 Alpha virt. eigenvalues -- 0.02398 0.04576 0.05354 0.05727 0.06139 Alpha virt. eigenvalues -- 0.06800 0.07462 0.08923 0.09353 0.10016 Alpha virt. eigenvalues -- 0.10199 0.11275 0.11575 0.13719 0.14754 Alpha virt. eigenvalues -- 0.15645 0.16713 0.17171 0.17410 0.20913 Alpha virt. eigenvalues -- 0.21148 0.25005 0.25105 0.25920 0.27065 Alpha virt. eigenvalues -- 0.27190 0.28483 0.30228 0.31545 0.32653 Alpha virt. eigenvalues -- 0.33110 0.34428 0.35093 0.36635 0.39056 Alpha virt. eigenvalues -- 0.40126 0.40589 0.42374 0.42528 0.45039 Alpha virt. eigenvalues -- 0.45893 0.49007 0.50972 0.54362 0.54872 Alpha virt. eigenvalues -- 0.56287 0.58168 0.59787 0.61437 0.62747 Alpha virt. eigenvalues -- 0.64136 0.65045 0.67064 0.67436 0.68033 Alpha virt. eigenvalues -- 0.72954 0.74523 0.76438 0.78324 0.82268 Alpha virt. eigenvalues -- 0.90835 0.91950 0.97808 0.97856 0.99853 Alpha virt. eigenvalues -- 1.03942 1.06104 1.07128 1.08591 1.13815 Alpha virt. eigenvalues -- 1.16496 1.17061 1.18249 1.21243 1.21688 Alpha virt. eigenvalues -- 1.22325 1.24683 1.29156 1.30824 1.34081 Alpha virt. eigenvalues -- 1.36949 1.41049 1.48706 1.49760 1.61612 Alpha virt. eigenvalues -- 1.69665 1.73757 1.75599 1.76323 1.77217 Alpha virt. eigenvalues -- 1.82372 1.84425 1.84689 1.86394 1.92174 Alpha virt. eigenvalues -- 1.93519 1.97242 2.00756 2.02359 2.06833 Alpha virt. eigenvalues -- 2.09530 2.11663 2.21562 2.24620 2.25705 Alpha virt. eigenvalues -- 2.27097 2.29925 2.31740 2.41126 2.43415 Alpha virt. eigenvalues -- 2.52885 2.55886 2.59609 2.66621 2.71024 Alpha virt. eigenvalues -- 2.72860 2.79201 2.79768 2.83644 2.92542 Alpha virt. eigenvalues -- 2.96577 3.05288 3.08372 3.15273 3.16424 Alpha virt. eigenvalues -- 3.21752 3.22670 3.29579 3.33719 3.40761 Alpha virt. eigenvalues -- 3.41677 3.48846 3.50879 3.51002 3.52166 Alpha virt. eigenvalues -- 3.52486 3.58635 3.59060 3.61467 3.65009 Alpha virt. eigenvalues -- 3.68539 3.75246 3.85239 4.02267 4.16177 Alpha virt. eigenvalues -- 4.20854 4.21321 4.28985 4.41627 4.64027 Alpha virt. eigenvalues -- 5.06673 5.20262 5.98437 6.19875 6.21285 Alpha virt. eigenvalues -- 6.29204 6.32042 6.36748 6.79485 6.79859 Alpha virt. eigenvalues -- 6.85482 7.08579 7.20783 7.20849 7.57394 Alpha virt. eigenvalues -- 7.57733 7.77830 23.86126 23.88118 24.04118 Alpha virt. eigenvalues -- 24.07889 48.05201 50.01401 289.78209 289.78689 Alpha virt. eigenvalues -- 290.024521020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.579369 -0.013949 0.306361 -0.174861 -0.085282 -0.079594 2 C -0.013949 5.240143 -0.014470 0.146441 0.030136 0.027873 3 C 0.306361 -0.014470 5.579337 -0.174511 -0.085294 -0.079652 4 C -0.174861 0.146441 -0.174511 5.460180 0.308457 0.485092 5 Br -0.085282 0.030136 -0.085294 0.308457 34.919763 -0.037093 6 H -0.079594 0.027873 -0.079652 0.485092 -0.037093 0.567714 7 H 0.008552 -0.025877 0.402418 -0.027491 -0.003019 0.004581 8 H 0.014433 -0.044934 0.425807 -0.043954 0.005182 -0.006664 9 O -0.029688 0.345741 -0.029887 -0.023510 -0.000078 0.000782 10 H 0.425214 -0.044590 0.014063 -0.042075 0.005117 -0.006623 11 H 0.403113 -0.026286 0.008735 -0.029149 -0.003013 0.004587 7 8 9 10 11 1 C 0.008552 0.014433 -0.029688 0.425214 0.403113 2 C -0.025877 -0.044934 0.345741 -0.044590 -0.026286 3 C 0.402418 0.425807 -0.029887 0.014063 0.008735 4 C -0.027491 -0.043954 -0.023510 -0.042075 -0.029149 5 Br -0.003019 0.005182 -0.000078 0.005117 -0.003013 6 H 0.004581 -0.006664 0.000782 -0.006623 0.004587 7 H 0.526685 -0.027687 0.002007 -0.000466 -0.000924 8 H -0.027687 0.545747 0.001841 -0.000582 -0.000461 9 O 0.002007 0.001841 8.126626 0.001864 0.001981 10 H -0.000466 -0.000582 0.001864 0.545649 -0.027766 11 H -0.000924 -0.000461 0.001981 -0.027766 0.526893 Mulliken charges: 1 1 C -0.353669 2 C 0.379772 3 C -0.352906 4 C 0.115382 5 Br -0.054875 6 H 0.118996 7 H 0.141222 8 H 0.131271 9 O -0.397678 10 H 0.130195 11 H 0.142290 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081183 2 C 0.379772 3 C -0.080414 4 C 0.234379 5 Br -0.054875 9 O -0.397678 APT charges: 1 1 C -0.125858 2 C 0.855664 3 C -0.124484 4 C 0.344137 5 Br -0.281868 6 H -0.038936 7 H 0.050059 8 H 0.005943 9 O -0.741372 10 H 0.007391 11 H 0.049324 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069144 2 C 0.855664 3 C -0.068482 4 C 0.305201 5 Br -0.281868 9 O -0.741372 Electronic spatial extent (au): = 1076.1931 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3167 Y= -0.8520 Z= 0.0033 Tot= 1.5683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7112 YY= -62.8528 ZZ= -46.1527 XY= 4.6544 XZ= -0.0021 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1943 YY= -10.9472 ZZ= 5.7529 XY= 4.6544 XZ= -0.0021 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9790 YYY= -98.7028 ZZZ= 0.0237 XYY= 11.7017 XXY= -13.4460 XXZ= 0.0107 XZZ= 0.1770 YZZ= -9.3466 YYZ= 0.0112 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8768 YYYY= -1141.5228 ZZZZ= -176.9729 XXXY= 46.5555 XXXZ= 0.0924 YYYX= 99.5887 YYYZ= 0.0927 ZZZX= 0.0572 ZZZY= 0.0494 XXYY= -186.1050 XXZZ= -44.9787 YYZZ= -192.2492 XXYZ= 0.0092 YYXZ= 0.0341 ZZXY= 19.0420 N-N= 3.783101284606D+02 E-N=-7.447943453436D+03 KE= 2.801101588829D+03 Exact polarizability: 54.539 -2.977 89.969 -0.134 -0.071 63.915 Approx polarizability: 85.530 -1.167 127.221 -0.193 -0.096 92.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004587126 -0.002226005 -0.001418458 2 6 0.000000178 -0.000000271 0.000050735 3 6 0.004572840 0.002214809 -0.001287918 4 6 -0.000000156 0.000000778 0.000050246 5 35 0.000000354 -0.000000013 -0.000000824 6 1 0.000000136 0.000000313 -0.000026098 7 1 -0.002352762 -0.001115774 -0.001325671 8 1 -0.002275827 -0.001142866 0.002581245 9 8 -0.000000433 -0.000000083 -0.000006830 10 1 0.002351894 0.001182157 0.002672188 11 1 0.002290903 0.001086956 -0.001288617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587126 RMS 0.001734984 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-down number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.3572801190 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.10D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= -0.000168 -0.000017 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208280 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.76441224D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.49D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.49D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.84D-01 1.01D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.22D-02 1.59D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 4.04D-05 8.65D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.72D-05. 11 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.65D-11 1.19D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.49D-13 7.90D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.21D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 207 with 36 vectors. Isotropic polarizability for W= 0.000000 69.40 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81971 -62.47410 -56.29390 -56.28999 -56.28998 Alpha occ. eigenvalues -- -19.14226 -10.28454 -10.25578 -10.20523 -10.20522 Alpha occ. eigenvalues -- -8.69271 -6.52370 -6.51119 -6.51114 -2.63397 Alpha occ. eigenvalues -- -2.63040 -2.63034 -2.62041 -2.62039 -1.07537 Alpha occ. eigenvalues -- -0.89026 -0.78731 -0.71362 -0.63318 -0.55740 Alpha occ. eigenvalues -- -0.51805 -0.48569 -0.46486 -0.43481 -0.42298 Alpha occ. eigenvalues -- -0.38973 -0.38599 -0.36417 -0.29778 -0.29445 Alpha occ. eigenvalues -- -0.26903 Alpha virt. eigenvalues -- -0.06061 -0.02097 -0.00580 0.01743 0.02265 Alpha virt. eigenvalues -- 0.02418 0.04579 0.05355 0.05727 0.06141 Alpha virt. eigenvalues -- 0.06806 0.07467 0.08926 0.09370 0.10016 Alpha virt. eigenvalues -- 0.10200 0.11272 0.11583 0.13759 0.14753 Alpha virt. eigenvalues -- 0.15673 0.16729 0.17229 0.17396 0.20915 Alpha virt. eigenvalues -- 0.21163 0.25004 0.25104 0.25930 0.27132 Alpha virt. eigenvalues -- 0.27185 0.28522 0.30223 0.31532 0.32654 Alpha virt. eigenvalues -- 0.33108 0.34405 0.35099 0.36628 0.39060 Alpha virt. eigenvalues -- 0.40124 0.40589 0.42377 0.42519 0.45046 Alpha virt. eigenvalues -- 0.45896 0.49017 0.50977 0.54412 0.54881 Alpha virt. eigenvalues -- 0.56287 0.58181 0.59801 0.61481 0.62863 Alpha virt. eigenvalues -- 0.64145 0.65214 0.67044 0.67483 0.68084 Alpha virt. eigenvalues -- 0.72954 0.74503 0.76433 0.78317 0.82254 Alpha virt. eigenvalues -- 0.90838 0.92025 0.97803 0.97873 0.99852 Alpha virt. eigenvalues -- 1.03934 1.06070 1.07104 1.08591 1.13827 Alpha virt. eigenvalues -- 1.16518 1.17055 1.18252 1.21243 1.21681 Alpha virt. eigenvalues -- 1.22328 1.24661 1.29204 1.30806 1.34103 Alpha virt. eigenvalues -- 1.36929 1.41053 1.48708 1.49765 1.61620 Alpha virt. eigenvalues -- 1.69703 1.73940 1.75593 1.76297 1.77246 Alpha virt. eigenvalues -- 1.82484 1.84589 1.84732 1.86538 1.92238 Alpha virt. eigenvalues -- 1.93697 1.97311 2.00865 2.02369 2.06837 Alpha virt. eigenvalues -- 2.09616 2.11856 2.21516 2.25198 2.25709 Alpha virt. eigenvalues -- 2.27186 2.30191 2.31900 2.41377 2.43487 Alpha virt. eigenvalues -- 2.52948 2.55953 2.59642 2.66617 2.71009 Alpha virt. eigenvalues -- 2.72855 2.79276 2.79782 2.83632 2.92632 Alpha virt. eigenvalues -- 2.96550 3.05360 3.08350 3.15315 3.16433 Alpha virt. eigenvalues -- 3.21693 3.22685 3.29586 3.33702 3.40879 Alpha virt. eigenvalues -- 3.41785 3.48881 3.50811 3.50919 3.52204 Alpha virt. eigenvalues -- 3.52534 3.58592 3.59195 3.61333 3.65007 Alpha virt. eigenvalues -- 3.68438 3.75284 3.85644 4.02365 4.16307 Alpha virt. eigenvalues -- 4.21113 4.21153 4.28945 4.41615 4.64830 Alpha virt. eigenvalues -- 5.06677 5.20269 5.98442 6.19881 6.21285 Alpha virt. eigenvalues -- 6.29200 6.32062 6.36756 6.79488 6.79858 Alpha virt. eigenvalues -- 6.85477 7.08591 7.20786 7.20856 7.57396 Alpha virt. eigenvalues -- 7.57738 7.77821 23.86400 23.88796 24.04137 Alpha virt. eigenvalues -- 24.08000 48.05202 50.01401 289.78212 289.78698 Alpha virt. eigenvalues -- 290.024441020.87631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.577346 -0.014443 0.305141 -0.172345 -0.085278 -0.078710 2 C -0.014443 5.240495 -0.014443 0.147015 0.030121 0.027871 3 C 0.305141 -0.014443 5.577346 -0.172345 -0.085278 -0.078710 4 C -0.172345 0.147015 -0.172345 5.452230 0.308558 0.484956 5 Br -0.085278 0.030121 -0.085278 0.308558 34.920003 -0.036941 6 H -0.078710 0.027871 -0.078710 0.484956 -0.036941 0.567444 7 H 0.008842 -0.026286 0.403300 -0.028867 -0.003041 0.004589 8 H 0.014080 -0.044632 0.425198 -0.042525 0.005150 -0.006619 9 O -0.029617 0.345733 -0.029617 -0.023674 -0.000088 0.000763 10 H 0.425198 -0.044632 0.014080 -0.042525 0.005150 -0.006619 11 H 0.403300 -0.026286 0.008842 -0.028867 -0.003041 0.004589 7 8 9 10 11 1 C 0.008842 0.014080 -0.029617 0.425198 0.403300 2 C -0.026286 -0.044632 0.345733 -0.044632 -0.026286 3 C 0.403300 0.425198 -0.029617 0.014080 0.008842 4 C -0.028867 -0.042525 -0.023674 -0.042525 -0.028867 5 Br -0.003041 0.005150 -0.000088 0.005150 -0.003041 6 H 0.004589 -0.006619 0.000763 -0.006619 0.004589 7 H 0.526699 -0.027712 0.001982 -0.000461 -0.000930 8 H -0.027712 0.545745 0.001859 -0.000584 -0.000461 9 O 0.001982 0.001859 8.126510 0.001859 0.001982 10 H -0.000461 -0.000584 0.001859 0.545745 -0.027712 11 H -0.000930 -0.000461 0.001982 -0.027712 0.526699 Mulliken charges: 1 1 C -0.353514 2 C 0.379488 3 C -0.353514 4 C 0.118390 5 Br -0.055316 6 H 0.117387 7 H 0.141886 8 H 0.130500 9 O -0.397693 10 H 0.130500 11 H 0.141886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081128 2 C 0.379488 3 C -0.081128 4 C 0.235777 5 Br -0.055316 9 O -0.397693 APT charges: 1 1 C -0.124729 2 C 0.856097 3 C -0.124729 4 C 0.341565 5 Br -0.281443 6 H -0.037889 7 H 0.049669 8 H 0.006675 9 O -0.741561 10 H 0.006675 11 H 0.049669 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068385 2 C 0.856097 3 C -0.068385 4 C 0.303676 5 Br -0.281443 9 O -0.741561 Electronic spatial extent (au): = 1076.0779 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3193 Y= -0.8504 Z= 0.0000 Tot= 1.5697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7032 YY= -62.8535 ZZ= -46.1482 XY= 4.6616 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1984 YY= -10.9519 ZZ= 5.7535 XY= 4.6616 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0106 YYY= -98.6864 ZZZ= 0.0000 XYY= 11.7167 XXY= -13.4355 XXZ= -0.0000 XZZ= 0.1889 YZZ= -9.3505 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.7091 YYYY= -1141.5694 ZZZZ= -176.9582 XXXY= 46.5989 XXXZ= 0.0000 YYYX= 99.6370 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.0592 XXZZ= -44.9280 YYZZ= -192.2587 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.0384 N-N= 3.783572801190D+02 E-N=-7.448047667568D+03 KE= 2.801114669202D+03 Exact polarizability: 54.387 -2.990 89.930 0.000 -0.000 63.878 Approx polarizability: 85.312 -1.164 127.154 -0.000 -0.000 92.656 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001301569 -0.000671706 -0.000467641 2 6 0.000010774 -0.000098093 -0.000000000 3 6 -0.001301568 -0.000671706 0.000467641 4 6 -0.006858987 0.000492115 0.000000000 5 35 0.000048233 -0.000010716 0.000000000 6 1 0.006695129 -0.000396655 -0.000000000 7 1 0.000687256 0.000303923 0.000389111 8 1 0.000673196 0.000358280 -0.000776797 9 8 -0.000012916 0.000032357 0.000000000 10 1 0.000673196 0.000358280 0.000776797 11 1 0.000687256 0.000303923 -0.000389111 ------------------------------------------------------------------- Cartesian Forces: Max 0.006858987 RMS 0.001747842 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-up number 1 Standard basis: 6-311+G(2d,p) (5D, 7F) 218 basis functions, 350 primitive gaussians, 232 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 378.2630120045 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 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 off. One-electron integrals computed using PRISM. NBasis= 218 RedAO= T EigKep= 1.09D-05 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Initial guess from the checkpoint file: "/scratch/webmo-77271/400/Gau-340350.chk" B after Tr= 0.000168 0.000017 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=318952934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2804.84208518 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 218 NBasis= 218 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 218 NOA= 36 NOB= 36 NVA= 182 NVB= 182 **** Warning!!: The largest alpha MO coefficient is 0.77177936D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=318886780. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.82D-14 2.78D-09 XBig12= 7.50D+01 3.82D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.82D-14 2.78D-09 XBig12= 1.76D+01 9.48D-01. 33 vectors produced by pass 2 Test12= 1.82D-14 2.78D-09 XBig12= 4.85D-01 1.03D-01. 33 vectors produced by pass 3 Test12= 1.82D-14 2.78D-09 XBig12= 1.19D-02 1.57D-02. 33 vectors produced by pass 4 Test12= 1.82D-14 2.78D-09 XBig12= 3.96D-05 8.46D-04. 27 vectors produced by pass 5 Test12= 1.82D-14 2.78D-09 XBig12= 6.28D-08 2.73D-05. 12 vectors produced by pass 6 Test12= 1.82D-14 2.78D-09 XBig12= 9.62D-11 1.20D-06. 3 vectors produced by pass 7 Test12= 1.82D-14 2.78D-09 XBig12= 2.46D-13 7.77D-08. 1 vectors produced by pass 8 Test12= 1.82D-14 2.78D-09 XBig12= 4.16D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 208 with 36 vectors. Isotropic polarizability for W= 0.000000 69.55 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. ********************************************************************** Alpha occ. eigenvalues -- -482.81980 -62.47419 -56.29398 -56.29007 -56.29006 Alpha occ. eigenvalues -- -19.14231 -10.28461 -10.25752 -10.20536 -10.20534 Alpha occ. eigenvalues -- -8.69279 -6.52379 -6.51128 -6.51123 -2.63406 Alpha occ. eigenvalues -- -2.63049 -2.63043 -2.62049 -2.62047 -1.07540 Alpha occ. eigenvalues -- -0.89019 -0.78735 -0.71365 -0.63062 -0.55739 Alpha occ. eigenvalues -- -0.51748 -0.48552 -0.46497 -0.43483 -0.42200 Alpha occ. eigenvalues -- -0.38983 -0.38595 -0.36378 -0.29787 -0.29429 Alpha occ. eigenvalues -- -0.26909 Alpha virt. eigenvalues -- -0.06060 -0.02126 -0.00588 0.01720 0.02266 Alpha virt. eigenvalues -- 0.02379 0.04574 0.05352 0.05726 0.06136 Alpha virt. eigenvalues -- 0.06794 0.07457 0.08920 0.09336 0.10016 Alpha virt. eigenvalues -- 0.10198 0.11278 0.11566 0.13677 0.14755 Alpha virt. eigenvalues -- 0.15617 0.16694 0.17120 0.17423 0.20920 Alpha virt. eigenvalues -- 0.21127 0.25009 0.25099 0.25906 0.27014 Alpha virt. eigenvalues -- 0.27177 0.28447 0.30233 0.31558 0.32652 Alpha virt. eigenvalues -- 0.33111 0.34450 0.35088 0.36642 0.39052 Alpha virt. eigenvalues -- 0.40131 0.40589 0.42371 0.42536 0.45033 Alpha virt. eigenvalues -- 0.45888 0.48997 0.50968 0.54308 0.54864 Alpha virt. eigenvalues -- 0.56288 0.58155 0.59769 0.61405 0.62630 Alpha virt. eigenvalues -- 0.64127 0.64884 0.67078 0.67365 0.68004 Alpha virt. eigenvalues -- 0.72954 0.74539 0.76443 0.78330 0.82281 Alpha virt. eigenvalues -- 0.90831 0.91876 0.97820 0.97831 0.99855 Alpha virt. eigenvalues -- 1.03948 1.06137 1.07152 1.08590 1.13802 Alpha virt. eigenvalues -- 1.16474 1.17066 1.18246 1.21245 1.21693 Alpha virt. eigenvalues -- 1.22323 1.24704 1.29108 1.30843 1.34059 Alpha virt. eigenvalues -- 1.36969 1.41047 1.48703 1.49754 1.61606 Alpha virt. eigenvalues -- 1.69627 1.73576 1.75607 1.76352 1.77188 Alpha virt. eigenvalues -- 1.82253 1.84247 1.84641 1.86272 1.92116 Alpha virt. eigenvalues -- 1.93343 1.97161 2.00654 2.02349 2.06821 Alpha virt. eigenvalues -- 2.09456 2.11479 2.21619 2.24068 2.25614 Alpha virt. eigenvalues -- 2.27108 2.29603 2.31592 2.40870 2.43333 Alpha virt. eigenvalues -- 2.52828 2.55798 2.59570 2.66631 2.71047 Alpha virt. eigenvalues -- 2.72875 2.79168 2.79721 2.83643 2.92444 Alpha virt. eigenvalues -- 2.96596 3.05234 3.08386 3.15232 3.16412 Alpha virt. eigenvalues -- 3.21807 3.22651 3.29573 3.33736 3.40653 Alpha virt. eigenvalues -- 3.41560 3.48805 3.50962 3.51066 3.52128 Alpha virt. eigenvalues -- 3.52446 3.58686 3.58916 3.61600 3.65012 Alpha virt. eigenvalues -- 3.68638 3.75221 3.84850 4.02175 4.16054 Alpha virt. eigenvalues -- 4.21038 4.21051 4.29024 4.41604 4.63225 Alpha virt. eigenvalues -- 5.06669 5.20254 5.98431 6.19869 6.21284 Alpha virt. eigenvalues -- 6.29207 6.32022 6.36740 6.79483 6.79860 Alpha virt. eigenvalues -- 6.85487 7.08568 7.20779 7.20843 7.57392 Alpha virt. eigenvalues -- 7.57728 7.77837 23.85651 23.87636 24.04086 Alpha virt. eigenvalues -- 24.07791 48.05200 50.01400 289.78207 289.78680 Alpha virt. eigenvalues -- 290.024601020.87630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.581423 -0.014026 0.307622 -0.177007 -0.085315 -0.080475 2 C -0.014026 5.239850 -0.014026 0.145884 0.030158 0.027852 3 C 0.307622 -0.014026 5.581423 -0.177007 -0.085315 -0.080475 4 C -0.177007 0.145884 -0.177007 5.467951 0.308375 0.485139 5 Br -0.085315 0.030158 -0.085315 0.308375 34.919520 -0.037225 6 H -0.080475 0.027852 -0.080475 0.485139 -0.037225 0.568028 7 H 0.008449 -0.025884 0.402235 -0.027778 -0.002991 0.004579 8 H 0.014420 -0.044902 0.425842 -0.043519 0.005148 -0.006667 9 O -0.029944 0.345734 -0.029944 -0.023361 -0.000068 0.000800 10 H 0.425842 -0.044902 0.014420 -0.043519 0.005148 -0.006667 11 H 0.402235 -0.025884 0.008449 -0.027778 -0.002991 0.004579 7 8 9 10 11 1 C 0.008449 0.014420 -0.029944 0.425842 0.402235 2 C -0.025884 -0.044902 0.345734 -0.044902 -0.025884 3 C 0.402235 0.425842 -0.029944 0.014420 0.008449 4 C -0.027778 -0.043519 -0.023361 -0.043519 -0.027778 5 Br -0.002991 0.005148 -0.000068 0.005148 -0.002991 6 H 0.004579 -0.006667 0.000800 -0.006667 0.004579 7 H 0.526869 -0.027742 0.002006 -0.000466 -0.000918 8 H -0.027742 0.545630 0.001847 -0.000581 -0.000466 9 O 0.002006 0.001847 8.126741 0.001847 0.002006 10 H -0.000466 -0.000581 0.001847 0.545630 -0.027742 11 H -0.000918 -0.000466 0.002006 -0.027742 0.526869 Mulliken charges: 1 1 C -0.353225 2 C 0.380146 3 C -0.353225 4 C 0.112620 5 Br -0.054446 6 H 0.120533 7 H 0.141641 8 H 0.130990 9 O -0.397665 10 H 0.130990 11 H 0.141641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080594 2 C 0.380146 3 C -0.080594 4 C 0.233153 5 Br -0.054446 9 O -0.397665 APT charges: 1 1 C -0.125639 2 C 0.855229 3 C -0.125639 4 C 0.346779 5 Br -0.282294 6 H -0.040038 7 H 0.049720 8 H 0.006674 9 O -0.741186 10 H 0.006674 11 H 0.049720 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069245 2 C 0.855229 3 C -0.069245 4 C 0.306740 5 Br -0.282294 9 O -0.741186 Electronic spatial extent (au): = 1076.3081 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3139 Y= -0.8535 Z= -0.0000 Tot= 1.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7197 YY= -62.8518 ZZ= -46.1567 XY= 4.6471 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1897 YY= -10.9424 ZZ= 5.7527 XY= 4.6471 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9465 YYY= -98.7196 ZZZ= -0.0000 XYY= 11.6869 XXY= -13.4566 XXZ= 0.0000 XZZ= 0.1649 YZZ= -9.3422 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.0472 YYYY= -1141.4758 ZZZZ= -176.9838 XXXY= 46.5118 XXXZ= -0.0000 YYYX= 99.5410 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -186.1511 XXZZ= -45.0295 YYZZ= -192.2384 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 19.0457 N-N= 3.782630120045D+02 E-N=-7.447839283295D+03 KE= 2.801088504877D+03 Exact polarizability: 54.692 -2.964 90.006 0.000 -0.000 63.949 Approx polarizability: 85.751 -1.170 127.287 0.000 0.000 92.769 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001302451 0.000670730 0.000456535 2 6 -0.000010712 0.000098011 0.000000000 3 6 0.001302450 0.000670730 -0.000456535 4 6 0.006474474 -0.000477466 -0.000000000 5 35 -0.000045328 0.000013446 0.000000000 6 1 -0.006317270 0.000380819 0.000000000 7 1 -0.000692078 -0.000306971 -0.000392097 8 1 -0.000666962 -0.000354762 0.000769290 9 8 0.000012016 -0.000032804 -0.000000000 10 1 -0.000666963 -0.000354762 -0.000769290 11 1 -0.000692078 -0.000306971 0.000392097 ------------------------------------------------------------------- Cartesian Forces: Max 0.006474474 RMS 0.001657866 NDeriv= 27 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 1 ID= 1 Difference= 6.7106385237D-05 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 2 ID= 18 Difference= 8.3688676912D-03 Recovering previously computed normal modes. 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 -- 51.7553 228.2559 264.3150 Red. masses -- 4.9371 4.1619 6.4554 Frc consts -- 0.0078 0.1278 0.2657 IR Inten -- 9.2043 3.7332 4.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.01 -0.01 0.09 0.16 0.19 -0.08 -0.23 -0.00 2 6 -0.02 0.07 0.00 0.00 0.00 0.03 -0.08 -0.26 0.00 3 6 -0.24 -0.01 0.01 -0.09 -0.16 0.19 -0.08 -0.23 0.00 4 6 -0.18 0.03 -0.00 -0.00 0.00 0.24 0.12 -0.06 0.00 5 35 0.06 -0.05 0.00 0.00 -0.00 -0.07 -0.00 0.17 -0.00 6 1 -0.17 0.16 -0.00 -0.00 0.00 0.20 0.13 0.06 0.00 7 1 -0.36 0.01 0.21 -0.15 -0.26 0.39 -0.08 -0.44 0.18 8 1 -0.35 -0.13 -0.14 -0.21 -0.28 0.03 -0.26 -0.16 -0.12 9 8 0.30 0.17 -0.00 -0.00 0.00 -0.20 0.15 -0.19 -0.00 10 1 -0.35 -0.13 0.14 0.21 0.28 0.03 -0.26 -0.16 0.12 11 1 -0.36 0.01 -0.21 0.15 0.26 0.39 -0.08 -0.44 -0.18 4 5 6 A' A" A' Frequencies -- 405.9480 476.9244 495.2508 Red. masses -- 1.8796 3.5616 2.9582 Frc consts -- 0.1825 0.4773 0.4275 IR Inten -- 0.3600 2.9509 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.06 0.20 -0.11 0.00 0.02 -0.03 2 6 0.22 0.09 -0.00 -0.00 0.00 -0.14 -0.12 0.03 0.00 3 6 0.00 -0.03 0.02 0.06 -0.20 -0.11 0.00 0.02 0.03 4 6 0.02 -0.02 -0.00 0.00 0.00 0.09 0.32 0.15 -0.00 5 35 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.05 0.00 6 1 0.02 0.01 -0.00 0.00 0.00 0.21 0.32 0.08 -0.00 7 1 -0.26 0.08 0.41 0.04 -0.34 0.04 0.01 -0.33 0.32 8 1 -0.19 -0.33 -0.28 0.03 -0.44 -0.24 -0.32 0.14 -0.19 9 8 -0.11 -0.02 0.00 0.00 0.00 0.26 0.01 0.08 -0.00 10 1 -0.19 -0.33 0.28 -0.03 0.44 -0.24 -0.32 0.14 0.19 11 1 -0.26 0.08 -0.41 -0.04 0.34 0.04 0.01 -0.33 -0.32 7 8 9 A" A' A' Frequencies -- 649.3252 698.5339 839.3354 Red. masses -- 1.3442 4.3431 3.5430 Frc consts -- 0.3339 1.2486 1.4706 IR Inten -- 0.1771 5.0910 48.3965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.00 0.06 -0.20 -0.05 0.03 -0.10 0.23 2 6 0.00 -0.00 -0.00 -0.14 0.20 -0.00 0.03 0.04 -0.00 3 6 0.10 0.08 -0.00 0.06 -0.20 0.05 0.03 -0.10 -0.23 4 6 -0.00 0.00 -0.02 -0.01 -0.17 -0.00 -0.06 0.31 0.00 5 35 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 6 1 -0.00 0.00 0.15 -0.01 -0.23 0.00 -0.06 0.41 0.00 7 1 -0.18 0.10 0.47 0.18 -0.31 -0.07 0.08 -0.20 -0.23 8 1 -0.22 -0.15 -0.37 0.21 -0.39 0.09 0.18 -0.35 -0.21 9 8 0.00 -0.00 -0.01 -0.07 0.29 -0.00 -0.01 -0.00 -0.00 10 1 0.22 0.15 -0.37 0.21 -0.39 -0.09 0.18 -0.35 0.21 11 1 0.18 -0.10 0.47 0.18 -0.31 0.07 0.08 -0.20 0.23 10 11 12 A" A' A" Frequencies -- 911.1695 978.5197 997.4111 Red. masses -- 2.1918 3.4213 1.5417 Frc consts -- 1.0721 1.9301 0.9037 IR Inten -- 1.5159 4.4727 19.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.08 0.02 -0.04 -0.26 -0.04 0.05 -0.01 2 6 -0.00 -0.00 -0.11 0.01 -0.03 0.00 -0.00 0.00 0.15 3 6 -0.08 0.11 -0.08 0.02 -0.04 0.26 0.04 -0.05 -0.01 4 6 -0.00 -0.00 0.22 -0.10 0.26 0.00 -0.00 0.00 -0.13 5 35 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 0.57 -0.10 0.43 -0.00 -0.00 -0.00 0.27 7 1 0.05 -0.21 -0.04 0.09 -0.04 0.15 0.22 -0.50 0.06 8 1 -0.24 0.41 -0.09 0.24 -0.25 0.37 -0.20 0.31 -0.05 9 8 0.00 0.00 0.01 0.02 -0.05 0.00 0.00 -0.00 -0.02 10 1 0.24 -0.41 -0.09 0.24 -0.25 -0.37 0.20 -0.31 -0.05 11 1 -0.05 0.21 -0.04 0.09 -0.04 -0.15 -0.22 0.50 0.06 13 14 15 A' A" A' Frequencies -- 1033.8177 1096.8241 1164.9818 Red. masses -- 2.2275 3.5030 1.3145 Frc consts -- 1.4027 2.4829 1.0511 IR Inten -- 0.3763 43.3113 4.1689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 -0.01 0.04 0.01 -0.18 0.04 0.00 0.01 2 6 0.15 0.06 0.00 -0.00 -0.00 0.37 -0.13 -0.04 0.00 3 6 -0.14 -0.07 0.01 -0.04 -0.01 -0.18 0.04 0.00 -0.01 4 6 0.18 -0.02 -0.00 -0.00 -0.00 0.12 0.06 -0.05 0.00 5 35 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.21 0.43 0.00 -0.00 -0.00 0.45 0.10 0.52 -0.00 7 1 -0.03 0.16 -0.39 -0.16 0.24 -0.18 -0.21 0.48 0.04 8 1 0.14 0.13 0.34 0.17 -0.34 -0.14 0.09 -0.25 -0.08 9 8 -0.03 0.02 -0.00 0.00 0.00 -0.07 0.02 0.01 -0.00 10 1 0.14 0.13 -0.34 -0.17 0.34 -0.14 0.09 -0.25 0.08 11 1 -0.03 0.16 0.39 0.16 -0.24 -0.18 -0.21 0.48 -0.04 16 17 18 A" A' A" Frequencies -- 1192.1101 1238.7034 1262.5871 Red. masses -- 1.3380 1.5353 1.3648 Frc consts -- 1.1203 1.3880 1.2819 IR Inten -- 0.3108 1.5278 2.8584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.01 0.07 -0.12 0.00 0.05 -0.02 0.05 2 6 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.06 3 6 0.04 -0.12 -0.01 0.07 -0.12 -0.00 -0.05 0.02 0.05 4 6 0.00 -0.00 -0.01 -0.07 0.04 -0.00 0.00 0.00 -0.14 5 35 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 1 0.00 -0.00 0.24 -0.07 0.21 0.00 0.00 -0.00 0.90 7 1 -0.23 0.45 -0.00 -0.12 0.20 0.09 -0.01 0.07 -0.07 8 1 -0.17 0.41 0.04 -0.25 0.57 0.02 0.11 -0.22 0.08 9 8 0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 0.01 10 1 0.17 -0.41 0.04 -0.25 0.57 -0.02 -0.11 0.22 0.08 11 1 0.23 -0.45 -0.00 -0.12 0.20 -0.09 0.01 -0.07 -0.07 19 20 21 A' A" A' Frequencies -- 1263.7852 1422.7676 1440.7680 Red. masses -- 1.2332 1.0851 1.1072 Frc consts -- 1.1605 1.2942 1.3542 IR Inten -- 64.7954 29.8714 2.5520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 0.01 -0.00 -0.06 -0.01 0.01 0.06 2 6 0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 3 6 0.02 0.05 0.00 -0.01 0.00 -0.06 -0.01 0.01 -0.06 4 6 -0.05 -0.11 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 5 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.82 0.00 0.00 0.00 0.02 0.01 0.02 0.00 7 1 0.17 -0.33 0.04 -0.20 -0.12 0.44 -0.20 -0.13 0.44 8 1 -0.07 0.06 -0.07 0.35 0.12 0.34 0.35 0.11 0.32 9 8 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 10 1 -0.07 0.06 0.07 -0.35 -0.12 0.34 0.35 0.11 -0.32 11 1 0.17 -0.33 -0.04 0.20 0.12 0.44 -0.20 -0.13 -0.44 22 23 24 A' A" A' Frequencies -- 1859.0316 3058.5369 3062.8465 Red. masses -- 12.6440 1.0578 1.0600 Frc consts -- 25.7458 5.8302 5.8587 IR Inten -- 331.8486 1.6629 5.0358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 0.01 -0.05 -0.01 -0.01 0.05 2 6 -0.25 0.78 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 -0.04 -0.00 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 4 6 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.02 0.01 0.02 0.46 0.21 0.23 0.45 0.21 0.23 8 1 -0.02 0.13 0.03 -0.28 -0.14 0.30 -0.29 -0.14 0.30 9 8 0.16 -0.50 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.02 0.13 -0.03 0.28 0.14 0.30 -0.29 -0.14 -0.30 11 1 -0.02 0.01 -0.02 -0.46 -0.21 0.23 0.45 0.21 -0.23 25 26 27 A' A" A' Frequencies -- 3109.7653 3114.2320 3144.2206 Red. masses -- 1.1058 1.1051 1.0900 Frc consts -- 6.3007 6.3146 6.3490 IR Inten -- 0.5961 4.5618 4.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.02 -0.06 -0.03 -0.02 -0.02 -0.01 -0.01 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.06 0.03 -0.02 0.06 0.03 -0.02 -0.02 -0.01 0.01 4 6 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.08 0.01 0.00 5 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 0.29 -0.01 0.00 -0.00 0.00 -0.00 0.95 -0.06 -0.00 7 1 -0.34 -0.16 -0.19 -0.35 -0.17 -0.20 0.10 0.04 0.06 8 1 -0.33 -0.17 0.38 -0.35 -0.17 0.39 0.10 0.05 -0.11 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.33 -0.17 -0.38 0.35 0.17 0.39 0.10 0.05 0.11 11 1 -0.34 -0.16 0.19 0.35 0.17 -0.20 0.10 0.04 -0.06 ------------------- - 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 35 and mass 78.91834 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 Molecular mass: 147.95238 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.454197 1769.939886 1866.597428 X -0.096370 -0.000000 0.995346 Y 0.995346 0.000000 0.096370 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43209 0.04894 0.04640 Rotational constants (GHZ): 9.00326 1.01966 0.96686 Zero-point vibrational energy 212108.2 (Joules/Mol) 50.69508 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.46 328.41 380.29 584.07 686.19 (Kelvin) 712.56 934.23 1005.03 1207.62 1310.97 1407.87 1435.05 1487.43 1578.09 1676.15 1715.18 1782.22 1816.58 1818.31 2047.05 2072.94 2674.73 4400.55 4406.75 4474.26 4480.69 4523.83 Zero-point correction= 0.080788 (Hartree/Particle) Thermal correction to Energy= 0.086802 Thermal correction to Enthalpy= 0.087747 Thermal correction to Gibbs Free Energy= 0.049247 Sum of electronic and zero-point Energies= -2804.761363 Sum of electronic and thermal Energies= -2804.755348 Sum of electronic and thermal Enthalpies= -2804.754404 Sum of electronic and thermal Free Energies= -2804.792904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.469 20.899 81.030 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.886 Rotational 0.889 2.981 27.984 Vibrational 52.692 14.937 12.160 Vibration 1 0.596 1.977 4.749 Vibration 2 0.651 1.798 1.893 Vibration 3 0.671 1.738 1.633 Vibration 4 0.771 1.457 0.941 Vibration 5 0.833 1.301 0.718 Vibration 6 0.851 1.261 0.670 Q Log10(Q) Ln(Q) Total Bot 0.222928D-22 -22.651835 -52.157778 Total V=0 0.322045D+15 14.507916 33.405712 Vib (Bot) 0.108186D-35 -35.965830 -82.814383 Vib (Bot) 1 0.399355D+01 0.601359 1.384680 Vib (Bot) 2 0.863539D+00 -0.063718 -0.146716 Vib (Bot) 3 0.733279D+00 -0.134731 -0.310230 Vib (Bot) 4 0.437141D+00 -0.359378 -0.827498 Vib (Bot) 5 0.351600D+00 -0.453951 -1.045260 Vib (Bot) 6 0.333254D+00 -0.477225 -1.098850 Vib (V=0) 0.156287D+02 1.193922 2.749106 Vib (V=0) 1 0.452472D+01 0.655592 1.509557 Vib (V=0) 2 0.149785D+01 0.175468 0.404029 Vib (V=0) 3 0.138752D+01 0.142240 0.327520 Vib (V=0) 4 0.116415D+01 0.066008 0.151990 Vib (V=0) 5 0.111125D+01 0.045811 0.105483 Vib (V=0) 6 0.110088D+01 0.041740 0.096111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707354D+08 7.849637 18.074457 Rotational 0.291312D+06 5.464358 12.582149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000041 0.000000044 -0.000000088 2 6 0.000000026 0.000000180 -0.000000025 3 6 0.000000090 0.000000044 -0.000000037 4 6 -0.000000094 -0.000000258 0.000000090 5 35 0.000000145 -0.000000300 -0.000000140 6 1 -0.000000136 -0.000000194 0.000000131 7 1 0.000000099 0.000000042 -0.000000083 8 1 -0.000000073 0.000000001 0.000000080 9 8 -0.000000101 0.000000396 0.000000097 10 1 -0.000000083 0.000000001 0.000000070 11 1 0.000000087 0.000000042 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000396 RMS 0.000000133 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C -1.2436251813034 0.1702362600304 1.1073705162564 C -2.2751861714846 -0.0864842439644 0.0000000000000 C -1.2436251813034 0.1702362600304 -1.1073705162564 C -0.2843220659167 0.6703366157849 0.0000000000000 Br 1.5297445288950 -0.0982826906467 -0.0000000000000 H -0.1318079465935 1.7441203893423 -0.0000000000000 H -0.9205564365237 -0.7588994351299 -1.5811510754675 H -1.5274340836286 0.8850081846020 -1.8808042320913 O -3.4446359544075 -0.3343282359294 0.0000000000000 H -1.5274340836286 0.8850081846020 1.8808042320913 H -0.9205564365237 -0.7588994351299 1.5811510754675 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.986860 Inertia moments : X= 200.45420 , Y= 1866.59743 , Z= 1769.93989 Representation : IIl Representation, Ix < Iz < Iy Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 27 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 11,l= 11 - Fjjii = -0.11788511 while Fiijj is NULL Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 20,j= 11 - Pji(Z) = -0.00371384 while Pij(Z) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 2,j= 13 - Pji(X) is NULL while Pij(X) = -0.00371045 ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Y Rotation 16 Vibrations with frequencies: 3144.22 3109.77 3062.85 1859.03 1440.77 1263.79 1238.70 1164.98 1033.82 978.52 839.34 698.53 495.25 405.95 264.31 51.76 Representation A" ----------------- Z Translation X Rotation Z Rotation 11 Vibrations with frequencies: 3114.23 3058.54 1422.77 1262.59 1192.11 1096.82 997.41 911.17 649.33 476.92 228.26 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 16| 27| 15| 14| 26| 13| 25| 12| 11| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 24| 10| 23| 9| 22| 8| 21| 7| 20| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 6| 19| 5| 4| 18| 3| 2| 17| 1| ----+------+------+------+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 1134 554 Third derivatives : 3654 1872 Fourth derivatives: total 27405 13853 (ii|jj) 378 378 (ii|jk) 9477 4725 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.586554D-02 0.152543D-02 0.357694D-01 0.978875D-02 0.932703D+00 18 0.589342D-02 0.345168D-01 0.162331D-02 0.526266D-02 0.111407D+00 19 0.300355D+00 0.886608D+00 0.915267D-01 -0.629730D-02 0.956060D-02 20 0.819513D+00 -0.222368D+00 -0.190735D+00 0.374903D-01 -0.286534D-01 21 -0.195019D+00 0.579786D-01 -0.142757D+00 -0.157043D-01 -0.270609D+00 22 -0.190779D+00 -0.529249D-01 0.485524D-01 0.129245D+00 0.205636D-01 23 0.255271D+00 -0.229396D+00 0.124874D+00 -0.776923D-01 -0.476413D-01 24 0.185808D+00 -0.140507D+00 0.545918D-01 0.582659D-01 -0.171904D-02 25 0.115193D+00 -0.102016D+00 0.845030D+00 -0.203117D-02 -0.121778D-01 26 -0.527948D-01 0.190568D-01 -0.140801D+00 -0.112271D+00 0.497487D-01 27 -0.245525D-01 -0.149012D-01 0.185736D+00 -0.474628D-01 -0.141299D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 -0.120787D+00 -0.415067D-01 0.744701D-01 -0.881715D-01 0.735056D-01 18 0.661649D-01 0.243074D+00 0.143342D+00 0.540451D+00 -0.167239D+00 19 -0.110085D+00 0.217541D+00 0.616086D-01 -0.945890D-01 -0.424210D-01 20 0.125644D+00 -0.702811D-01 -0.169684D+00 -0.217763D+00 -0.157789D+00 21 0.000000D+00 0.000000D+00 0.418581D-01 -0.426921D-02 0.176193D-02 22 0.888716D-02 0.845031D-01 0.268715D+00 -0.543993D+00 -0.254992D-01 23 0.115634D+00 0.625051D-01 -0.242758D+00 -0.177992D+00 0.285849D-01 24 -0.143150D+00 -0.158547D+00 0.162159D+00 -0.359564D+00 0.902403D-01 25 0.144480D+00 0.743990D-01 -0.150264D+00 0.675654D-01 -0.225644D+00 26 0.688733D-01 0.985719D-01 -0.109575D+00 0.693356D-01 0.121606D+00 27 0.302567D-01 0.290670D-01 0.454533D-01 -0.283788D-01 0.209674D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 -0.502199D-01 0.444176D-02 0.106655D+00 0.106329D-01 0.334736D-01 18 0.540724D-01 0.125894D+00 -0.336191D+00 -0.565220D+00 -0.134365D+00 19 0.554499D-01 0.571897D-01 0.208767D-01 -0.124843D-01 0.650160D-02 20 -0.814672D-01 0.805084D-01 -0.687387D-01 -0.707564D-01 -0.332066D-01 21 0.000000D+00 0.104858D-01 -0.497465D-01 0.286069D-02 -0.309819D-01 22 0.741646D-01 0.209658D+00 -0.109737D+00 -0.606026D+00 -0.568784D-01 23 0.131318D+00 -0.634861D-01 -0.391439D+00 0.990620D-01 -0.140534D+00 24 -0.229775D+00 0.252559D-01 0.488293D+00 -0.159978D+00 0.195214D+00 25 -0.152999D+00 0.361823D-01 0.441408D-01 -0.652032D-01 0.233086D-01 26 -0.861861D-02 -0.694263D-01 0.251590D+00 0.305019D+00 -0.265485D+00 27 0.156010D+00 -0.111563D+00 -0.345916D+00 -0.124662D+00 0.146817D+00 16 17 18 19 20 16 0.000000D+00 17 0.436734D-02 0.000000D+00 18 -0.179855D+00 0.000000D+00 0.000000D+00 19 -0.470731D-02 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.207025D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 -0.278854D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 -0.147659D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.741862D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 -0.134338D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.284541D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 -0.441490D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 -0.717287D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 27 26 0.000000D+00 27 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 -0.319927D-02 0.000000D+00 0.131571D-01 0.365055D-01 0.310254D+00 18 0.359731D-02 0.109956D-01 0.000000D+00 -0.363386D-01 0.869883D-01 19 0.878078D-01 0.310130D+00 0.628613D-01 0.193115D-01 -0.160965D-01 20 -0.185268D+00 -0.149622D+00 0.687632D-01 -0.128457D+00 0.163638D+00 21 -0.223832D-01 -0.177372D+00 0.520827D+00 0.506943D-01 0.712897D+00 22 0.817905D-01 0.177342D+00 -0.447988D-01 -0.633576D+00 0.259870D-01 23 0.611035D-01 0.375462D+00 0.115738D-01 0.380802D+00 0.123713D+00 24 0.413317D-01 0.248848D+00 -0.204723D-01 -0.241939D+00 0.185184D-01 25 -0.628014D-01 -0.111580D+00 0.289475D+00 0.730244D-02 -0.578677D-01 26 0.230621D-01 0.561016D-01 -0.146021D+00 0.516828D+00 -0.116508D+00 27 -0.162721D-02 -0.204343D-01 0.979351D-01 0.223189D+00 0.183466D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.134619D+00 0.360074D+00 -0.336576D+00 -0.254383D-01 -0.890310D-01 18 0.177775D+00 -0.444022D+00 -0.385594D-01 0.270195D+00 0.400156D-01 19 0.231905D+00 -0.602462D+00 -0.258728D+00 0.103921D+00 0.123738D+00 20 0.752342D+00 -0.277172D-01 -0.311753D+00 0.319475D+00 0.481315D-01 21 -0.180447D+00 -0.132483D-01 0.782730D-01 -0.126332D+00 0.161452D+00 22 -0.372957D-01 -0.183063D+00 0.685877D-01 -0.310490D+00 0.304548D+00 23 0.303412D+00 0.344795D-01 0.241165D+00 0.198681D+00 0.254364D-01 24 0.122246D+00 0.203074D+00 0.185903D+00 0.158122D+00 0.560963D-01 25 -0.203502D+00 -0.164012D+00 0.556583D+00 -0.172988D+00 -0.866536D-01 26 0.735801D-01 -0.162032D+00 -0.982953D-01 0.767443D-01 -0.615976D+00 27 -0.933456D-01 -0.106494D+00 0.871066D-01 0.601370D-01 0.526736D+00 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.823583D-01 0.602757D-01 -0.149339D+00 0.180843D+00 -0.608946D-01 18 -0.100874D+00 -0.601597D-01 -0.126889D+00 -0.218377D+00 -0.515431D-01 19 -0.166630D+00 -0.149399D+00 -0.694955D-01 0.351579D-01 -0.294414D-01 20 -0.120273D+00 -0.113592D+00 -0.111680D+00 -0.189704D+00 0.213120D-02 21 0.879776D-01 -0.476613D-01 0.830049D-02 0.699394D-01 0.139634D-02 22 -0.382925D+00 -0.382372D+00 0.919863D-02 -0.938943D-02 0.113472D-02 23 -0.301076D+00 0.177378D+00 0.137071D+00 0.498976D+00 0.202514D-01 24 0.721220D+00 -0.197850D+00 0.190363D+00 0.149270D+00 0.197944D+00 25 -0.188015D+00 0.319905D-01 -0.339756D+00 0.913302D-01 -0.815577D-01 26 -0.174404D+00 0.415518D+00 0.145106D+00 -0.816185D-01 -0.109271D-02 27 0.163656D+00 0.587331D+00 -0.116409D+00 -0.726613D-02 0.370694D+00 16 17 18 19 20 16 0.000000D+00 17 0.381341D-01 0.000000D+00 18 -0.684197D-01 0.000000D+00 0.000000D+00 19 0.695821D-02 0.000000D+00 0.000000D+00 0.000000D+00 20 -0.193840D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.715440D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 -0.164461D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.140487D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.104307D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.444488D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 -0.160237D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.310163D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 27 26 0.000000D+00 27 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.279803D-02 0.000000D+00 3 0.259840D-02 -0.497753D-02 0.000000D+00 4 0.415213D-01 0.367279D-01 -0.119411D-01 0.000000D+00 5 0.498053D-02 -0.840741D-01 0.413900D-02 -0.659397D-02 0.000000D+00 6 0.703948D+00 -0.464384D+00 -0.389703D+00 -0.781002D-01 0.183926D+00 7 0.320832D+00 0.615303D+00 -0.897819D-01 -0.281569D-01 0.273168D+00 8 0.508085D+00 0.448639D-01 0.596812D+00 0.377921D+00 -0.369505D+00 9 -0.307550D+00 -0.164302D-01 -0.816199D-01 0.361491D+00 -0.451224D-01 10 0.457165D-01 -0.145132D+00 0.830869D-01 0.000000D+00 -0.947766D-01 11 0.000000D+00 0.169311D+00 -0.377175D-01 0.721445D-01 0.797680D-01 12 0.662952D-01 0.126885D+00 0.224275D-02 -0.106977D+00 0.652041D-01 13 0.530927D-01 0.219815D-01 0.272285D+00 -0.270007D+00 -0.203012D+00 14 -0.278119D-01 -0.134258D-01 -0.231763D+00 0.666364D+00 0.188802D+00 15 -0.370816D-01 0.283252D-01 0.106960D+00 -0.251478D+00 -0.750459D-01 16 -0.576920D-01 0.146981D-01 -0.456731D-01 -0.330823D+00 0.632449D-01 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 -0.184248D+00 0.000000D+00 8 0.166014D-01 0.440624D-01 0.000000D+00 9 -0.127830D+00 0.492447D+00 -0.167597D-02 0.000000D+00 10 -0.102800D+00 -0.162578D+00 0.968061D-01 -0.234465D+00 0.000000D+00 11 0.137495D+00 0.147855D+00 -0.692598D-01 0.366666D+00 0.888597D-01 12 -0.207402D-01 0.661682D-02 0.264152D+00 0.161110D+00 -0.186643D-01 13 0.174537D-02 -0.303473D-01 -0.420089D-01 0.181830D+00 0.462202D+00 14 0.355626D-01 -0.290579D+00 -0.106120D-02 0.651361D-01 0.131999D+00 15 0.650441D-01 0.768334D-01 -0.242329D-01 0.388723D-01 0.195745D+00 16 0.000000D+00 0.708375D-01 -0.178462D-01 -0.176822D-01 -0.100865D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 0.820642D-01 0.000000D+00 13 -0.493248D+00 0.171305D+00 0.000000D+00 14 -0.186381D+00 -0.193238D+00 -0.447173D-01 0.000000D+00 15 -0.271486D+00 -0.130536D+00 -0.116898D+00 -0.389441D-01 0.000000D+00 16 -0.491109D-01 -0.831662D+00 0.122584D+00 -0.115601D+00 -0.248006D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 -0.455067D-02 0.000000D+00 19 0.000000D+00 -0.570382D-01 0.359118D-02 0.000000D+00 20 0.000000D+00 -0.157004D+00 0.181751D+00 -0.179077D+00 0.000000D+00 21 0.000000D+00 -0.763005D+00 -0.227746D+00 -0.103165D+00 -0.113236D+00 22 0.000000D+00 0.478861D-01 -0.277651D+00 0.213320D+00 -0.229025D-01 23 0.000000D+00 -0.265730D-01 -0.599382D+00 0.417398D+00 0.388261D-02 24 0.000000D+00 0.710540D-02 -0.372779D+00 0.269231D+00 -0.670026D-01 25 0.000000D+00 0.491591D-01 0.146203D+00 -0.131103D+00 -0.171521D+00 26 0.000000D+00 0.132216D+00 -0.218921D-02 0.535519D-01 -0.594873D-01 27 0.000000D+00 -0.449826D-01 -0.128981D-01 -0.121963D-01 0.402271D-01 21 22 23 24 25 21 0.000000D+00 22 -0.539373D-01 0.000000D+00 23 -0.109317D+00 -0.409095D-01 0.000000D+00 24 0.417872D-02 0.393106D-01 -0.220519D-01 0.000000D+00 25 -0.510790D+00 0.928983D-01 0.174760D+00 -0.114097D+00 0.000000D+00 26 0.107247D+00 0.507745D-01 0.334542D-01 -0.135644D+00 0.108528D+00 27 -0.583497D-01 -0.139723D-01 -0.110891D+00 0.243460D+00 -0.926469D-02 26 27 26 0.000000D+00 27 0.248165D+00 0.000000D+00 173 Coriolis couplings larger than .100D-02 along the X axis 174 Coriolis couplings larger than .100D-02 along the Y axis 172 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.280484D+04 : : (cm-1): -0.127798D-01 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 17 1 0.00587 x 17 2 0.00153 x 17 3 0.03577 x 17 4 0.00979 x 17 5 0.93270 x 17 6 -0.12079 x 17 7 -0.04151 x 17 8 0.07447 x 17 9 -0.08817 x 17 10 0.07351 x 17 11 -0.05022 x 17 12 0.00444 x 17 13 0.10666 x 17 14 0.01063 x 17 15 0.03347 x 17 16 0.00437 x 18 1 0.00589 x 18 2 0.03452 x 18 3 0.00162 x 18 4 0.00526 x 18 5 0.11141 x 18 6 0.06616 x 18 7 0.24307 x 18 8 0.14334 x 18 9 0.54045 x 18 10 -0.16724 x 18 11 0.05407 x 18 12 0.12589 x 18 13 -0.33619 x 18 14 -0.56522 x 18 15 -0.13437 x 18 16 -0.17986 x 19 1 0.30036 x 19 2 0.88661 x 19 3 0.09153 x 19 4 -0.00630 x 19 5 0.00956 x 19 6 -0.11009 x 19 7 0.21754 x 19 8 0.06161 x 19 9 -0.09459 x 19 10 -0.04242 x 19 11 0.05545 x 19 12 0.05719 x 19 13 0.02088 x 19 14 -0.01248 x 19 15 0.00650 x 19 16 -0.00471 x 20 1 0.81951 x 20 2 -0.22237 x 20 3 -0.19073 x 20 4 0.03749 x 20 5 -0.02865 x 20 6 0.12564 x 20 7 -0.07028 x 20 8 -0.16968 x 20 9 -0.21776 x 20 10 -0.15779 x 20 11 -0.08147 x 20 12 0.08051 x 20 13 -0.06874 x 20 14 -0.07076 x 20 15 -0.03321 x 20 16 -0.02070 x 21 1 -0.19502 x 21 2 0.05798 x 21 3 -0.14276 x 21 4 -0.01570 x 21 5 -0.27061 x 21 8 0.04186 x 21 9 -0.00427 x 21 10 0.00176 x 21 12 0.01049 x 21 13 -0.04975 x 21 14 0.00286 x 21 15 -0.03098 x 21 16 -0.02789 x 22 1 -0.19078 x 22 2 -0.05292 x 22 3 0.04855 x 22 4 0.12924 x 22 5 0.02056 x 22 6 0.00889 x 22 7 0.08450 x 22 8 0.26871 x 22 9 -0.54399 x 22 10 -0.02550 x 22 11 0.07416 x 22 12 0.20966 x 22 13 -0.10974 x 22 14 -0.60603 x 22 15 -0.05688 x 22 16 -0.14766 x 23 1 0.25527 x 23 2 -0.22940 x 23 3 0.12487 x 23 4 -0.07769 x 23 5 -0.04764 x 23 6 0.11563 x 23 7 0.06251 x 23 8 -0.24276 x 23 9 -0.17799 x 23 10 0.02858 x 23 11 0.13132 x 23 12 -0.06349 x 23 13 -0.39144 x 23 14 0.09906 x 23 15 -0.14053 x 23 16 0.00742 x 24 1 0.18581 x 24 2 -0.14051 x 24 3 0.05459 x 24 4 0.05827 x 24 5 -0.00172 x 24 6 -0.14315 x 24 7 -0.15855 x 24 8 0.16216 x 24 9 -0.35956 x 24 10 0.09024 x 24 11 -0.22978 x 24 12 0.02526 x 24 13 0.48829 x 24 14 -0.15998 x 24 15 0.19521 x 24 16 -0.00134 x 25 1 0.11519 x 25 2 -0.10202 x 25 3 0.84503 x 25 4 -0.00203 x 25 5 -0.01218 x 25 6 0.14448 x 25 7 0.07440 x 25 8 -0.15026 x 25 9 0.06757 x 25 10 -0.22564 x 25 11 -0.15300 x 25 12 0.03618 x 25 13 0.04414 x 25 14 -0.06520 x 25 15 0.02331 x 25 16 -0.02845 x 26 1 -0.05279 x 26 2 0.01906 x 26 3 -0.14080 x 26 4 -0.11227 x 26 5 0.04975 x 26 6 0.06887 x 26 7 0.09857 x 26 8 -0.10958 x 26 9 0.06934 x 26 10 0.12161 x 26 11 -0.00862 x 26 12 -0.06943 x 26 13 0.25159 x 26 14 0.30502 x 26 15 -0.26549 x 26 16 -0.44149 x 27 1 -0.02455 x 27 2 -0.01490 x 27 3 0.18574 x 27 4 -0.04746 x 27 5 -0.01413 x 27 6 0.03026 x 27 7 0.02907 x 27 8 0.04545 x 27 9 -0.02838 x 27 10 0.20967 x 27 11 0.15601 x 27 12 -0.11156 x 27 13 -0.34592 x 27 14 -0.12466 x 27 15 0.14682 x 27 16 -0.71729 y 17 1 -0.00320 y 17 3 0.01316 y 17 4 0.03651 y 17 5 0.31025 y 17 6 0.13462 y 17 7 0.36007 y 17 8 -0.33658 y 17 9 -0.02544 y 17 10 -0.08903 y 17 11 0.08236 y 17 12 0.06028 y 17 13 -0.14934 y 17 14 0.18084 y 17 15 -0.06089 y 17 16 0.03813 y 18 1 0.00360 y 18 2 0.01100 y 18 4 -0.03634 y 18 5 0.08699 y 18 6 0.17777 y 18 7 -0.44402 y 18 8 -0.03856 y 18 9 0.27019 y 18 10 0.04002 y 18 11 -0.10087 y 18 12 -0.06016 y 18 13 -0.12689 y 18 14 -0.21838 y 18 15 -0.05154 y 18 16 -0.06842 y 19 1 0.08781 y 19 2 0.31013 y 19 3 0.06286 y 19 4 0.01931 y 19 5 -0.01610 y 19 6 0.23190 y 19 7 -0.60246 y 19 8 -0.25873 y 19 9 0.10392 y 19 10 0.12374 y 19 11 -0.16663 y 19 12 -0.14940 y 19 13 -0.06950 y 19 14 0.03516 y 19 15 -0.02944 y 19 16 0.00696 y 20 1 -0.18527 y 20 2 -0.14962 y 20 3 0.06876 y 20 4 -0.12846 y 20 5 0.16364 y 20 6 0.75234 y 20 7 -0.02772 y 20 8 -0.31175 y 20 9 0.31947 y 20 10 0.04813 y 20 11 -0.12027 y 20 12 -0.11359 y 20 13 -0.11168 y 20 14 -0.18970 y 20 15 0.00213 y 20 16 -0.01938 y 21 1 -0.02238 y 21 2 -0.17737 y 21 3 0.52083 y 21 4 0.05069 y 21 5 0.71290 y 21 6 -0.18045 y 21 7 -0.01325 y 21 8 0.07827 y 21 9 -0.12633 y 21 10 0.16145 y 21 11 0.08798 y 21 12 -0.04766 y 21 13 0.00830 y 21 14 0.06994 y 21 15 0.00140 y 21 16 0.00715 y 22 1 0.08179 y 22 2 0.17734 y 22 3 -0.04480 y 22 4 -0.63358 y 22 5 0.02599 y 22 6 -0.03730 y 22 7 -0.18306 y 22 8 0.06859 y 22 9 -0.31049 y 22 10 0.30455 y 22 11 -0.38293 y 22 12 -0.38237 y 22 13 0.00920 y 22 14 -0.00939 y 22 15 0.00113 y 22 16 -0.01645 y 23 1 0.06110 y 23 2 0.37546 y 23 3 0.01157 y 23 4 0.38080 y 23 5 0.12371 y 23 6 0.30341 y 23 7 0.03448 y 23 8 0.24117 y 23 9 0.19868 y 23 10 0.02544 y 23 11 -0.30108 y 23 12 0.17738 y 23 13 0.13707 y 23 14 0.49898 y 23 15 0.02025 y 23 16 0.14049 y 24 1 0.04133 y 24 2 0.24885 y 24 3 -0.02047 y 24 4 -0.24194 y 24 5 0.01852 y 24 6 0.12225 y 24 7 0.20307 y 24 8 0.18590 y 24 9 0.15812 y 24 10 0.05610 y 24 11 0.72122 y 24 12 -0.19785 y 24 13 0.19036 y 24 14 0.14927 y 24 15 0.19794 y 24 16 0.10431 y 25 1 -0.06280 y 25 2 -0.11158 y 25 3 0.28948 y 25 4 0.00730 y 25 5 -0.05787 y 25 6 -0.20350 y 25 7 -0.16401 y 25 8 0.55658 y 25 9 -0.17299 y 25 10 -0.08665 y 25 11 -0.18802 y 25 12 0.03199 y 25 13 -0.33976 y 25 14 0.09133 y 25 15 -0.08156 y 25 16 -0.00444 y 26 1 0.02306 y 26 2 0.05610 y 26 3 -0.14602 y 26 4 0.51683 y 26 5 -0.11651 y 26 6 0.07358 y 26 7 -0.16203 y 26 8 -0.09830 y 26 9 0.07674 y 26 10 -0.61598 y 26 11 -0.17440 y 26 12 0.41552 y 26 13 0.14511 y 26 14 -0.08162 y 26 15 -0.00109 y 26 16 -0.16024 y 27 1 -0.00163 y 27 2 -0.02043 y 27 3 0.09794 y 27 4 0.22319 y 27 5 0.01835 y 27 6 -0.09335 y 27 7 -0.10649 y 27 8 0.08711 y 27 9 0.06014 y 27 10 0.52674 y 27 11 0.16366 y 27 12 0.58733 y 27 13 -0.11641 y 27 14 -0.00727 y 27 15 0.37069 y 27 16 0.03102 z 2 1 -0.00280 z 3 1 0.00260 z 3 2 -0.00498 z 4 1 0.04152 z 4 2 0.03673 z 4 3 -0.01194 z 5 1 0.00498 z 5 2 -0.08407 z 5 3 0.00414 z 5 4 -0.00659 z 6 1 0.70395 z 6 2 -0.46438 z 6 3 -0.38970 z 6 4 -0.07810 z 6 5 0.18393 z 7 1 0.32083 z 7 2 0.61530 z 7 3 -0.08978 z 7 4 -0.02816 z 7 5 0.27317 z 7 6 -0.18425 z 8 1 0.50809 z 8 2 0.04486 z 8 3 0.59681 z 8 4 0.37792 z 8 5 -0.36950 z 8 6 0.01660 z 8 7 0.04406 z 9 1 -0.30755 z 9 2 -0.01643 z 9 3 -0.08162 z 9 4 0.36149 z 9 5 -0.04512 z 9 6 -0.12783 z 9 7 0.49245 z 9 8 -0.00168 z 10 1 0.04572 z 10 2 -0.14513 z 10 3 0.08309 z 10 5 -0.09478 z 10 6 -0.10280 z 10 7 -0.16258 z 10 8 0.09681 z 10 9 -0.23447 z 11 2 0.16931 z 11 3 -0.03772 z 11 4 0.07214 z 11 5 0.07977 z 11 6 0.13749 z 11 7 0.14786 z 11 8 -0.06926 z 11 9 0.36667 z 11 10 0.08886 z 12 1 0.06630 z 12 2 0.12688 z 12 3 0.00224 z 12 4 -0.10698 z 12 5 0.06520 z 12 6 -0.02074 z 12 7 0.00662 z 12 8 0.26415 z 12 9 0.16111 z 12 10 -0.01866 z 12 11 0.08206 z 13 1 0.05309 z 13 2 0.02198 z 13 3 0.27229 z 13 4 -0.27001 z 13 5 -0.20301 z 13 6 0.00175 z 13 7 -0.03035 z 13 8 -0.04201 z 13 9 0.18183 z 13 10 0.46220 z 13 11 -0.49325 z 13 12 0.17130 z 14 1 -0.02781 z 14 2 -0.01343 z 14 3 -0.23176 z 14 4 0.66636 z 14 5 0.18880 z 14 6 0.03556 z 14 7 -0.29058 z 14 8 -0.00106 z 14 9 0.06514 z 14 10 0.13200 z 14 11 -0.18638 z 14 12 -0.19324 z 14 13 -0.04472 z 15 1 -0.03708 z 15 2 0.02833 z 15 3 0.10696 z 15 4 -0.25148 z 15 5 -0.07505 z 15 6 0.06504 z 15 7 0.07683 z 15 8 -0.02423 z 15 9 0.03887 z 15 10 0.19574 z 15 11 -0.27149 z 15 12 -0.13054 z 15 13 -0.11690 z 15 14 -0.03894 z 16 1 -0.05769 z 16 2 0.01470 z 16 3 -0.04567 z 16 4 -0.33082 z 16 5 0.06324 z 16 7 0.07084 z 16 8 -0.01785 z 16 9 -0.01768 z 16 10 -0.10087 z 16 11 -0.04911 z 16 12 -0.83166 z 16 13 0.12258 z 16 14 -0.11560 z 16 15 -0.24801 z 18 17 -0.00455 z 19 17 -0.05704 z 19 18 0.00359 z 20 17 -0.15700 z 20 18 0.18175 z 20 19 -0.17908 z 21 17 -0.76301 z 21 18 -0.22775 z 21 19 -0.10317 z 21 20 -0.11324 z 22 17 0.04789 z 22 18 -0.27765 z 22 19 0.21332 z 22 20 -0.02290 z 22 21 -0.05394 z 23 17 -0.02657 z 23 18 -0.59938 z 23 19 0.41740 z 23 20 0.00388 z 23 21 -0.10932 z 23 22 -0.04091 z 24 17 0.00711 z 24 18 -0.37278 z 24 19 0.26923 z 24 20 -0.06700 z 24 21 0.00418 z 24 22 0.03931 z 24 23 -0.02205 z 25 17 0.04916 z 25 18 0.14620 z 25 19 -0.13110 z 25 20 -0.17152 z 25 21 -0.51079 z 25 22 0.09290 z 25 23 0.17476 z 25 24 -0.11410 z 26 17 0.13222 z 26 18 -0.00219 z 26 19 0.05355 z 26 20 -0.05949 z 26 21 0.10725 z 26 22 0.05077 z 26 23 0.03345 z 26 24 -0.13564 z 26 25 0.10853 z 27 17 -0.04498 z 27 18 -0.01290 z 27 19 -0.01220 z 27 20 0.04023 z 27 21 -0.05835 z 27 22 -0.01397 z 27 23 -0.11089 z 27 24 0.24346 z 27 25 -0.00926 z 27 26 0.24816 Num. of Coriolis couplings larger than 0.100D-02: 519 over 1134 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3144.22064 5.82474 0.37413 2 2 3109.76525 5.69778 0.36597 3 3 3062.84647 5.52714 0.35501 4 4 1859.03157 2.03622 0.13079 5 5 1440.76798 1.22303 0.07856 6 6 1263.78519 0.94102 0.06044 7 7 1238.70340 0.90403 0.05807 8 8 1164.98180 0.79963 0.05136 9 9 1033.81767 0.62971 0.04045 10 10 978.51973 0.56414 0.03624 11 11 839.33545 0.41507 0.02666 12 12 698.53389 0.28749 0.01847 13 13 495.25075 0.14451 0.00928 14 14 405.94805 0.09709 0.00624 15 15 264.31496 0.04116 0.00264 16 16 51.75526 0.00158 0.00010 17 17 3114.23202 5.71416 0.36702 18 18 3058.53688 5.51160 0.35401 19 19 1422.76763 1.19266 0.07661 20 20 1262.58714 0.93923 0.06033 21 21 1192.11013 0.83730 0.05378 22 22 1096.82415 0.70880 0.04553 23 23 997.41107 0.58614 0.03765 24 24 911.16951 0.48916 0.03142 25 25 649.32523 0.24841 0.01596 26 26 476.92445 0.13401 0.00861 27 27 228.25592 0.03070 0.00197 Num. of 2nd derivatives larger than 0.371D-04: 27 over 378 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 1739.40542 31.11769 1.05767 2 1 1 -497.76238 -8.85596 -0.30101 2 2 1 248.60223 4.39872 0.14951 2 2 2 239.60067 4.21615 0.14330 3 1 1 -72.74484 -1.28444 -0.04366 3 2 1 -260.93417 -4.58196 -0.15574 3 2 2 -871.36577 -15.21695 -0.51721 3 3 1 -29.61780 -0.51614 -0.01754 3 3 2 -107.92723 -1.87050 -0.06358 3 3 3 -954.50729 -16.41739 -0.55802 4 1 1 7.74603 0.10655 0.00362 4 2 1 -1.43884 -0.01968 -0.00067 4 2 2 4.81162 0.06546 0.00223 4 3 1 -2.23720 -0.03037 -0.00103 4 3 2 -8.21448 -0.11091 -0.00377 4 3 3 6.07609 0.08142 0.00277 4 4 1 0.72443 0.00766 0.00026 4 4 2 0.98246 0.01033 0.00035 4 4 3 -0.69827 -0.00729 -0.00025 4 4 4 -571.67459 -4.64960 -0.15804 5 1 1 -2.97186 -0.03599 -0.00122 5 2 1 -26.20329 -0.31558 -0.01073 5 2 2 -79.95018 -0.95759 -0.03255 5 3 1 -1.92918 -0.02306 -0.00078 5 3 2 -6.04960 -0.07191 -0.00244 5 3 3 13.88575 0.16381 0.00557 5 4 1 -0.85029 -0.00792 -0.00027 5 4 2 -1.59758 -0.01479 -0.00050 5 4 3 3.21410 0.02954 0.00100 5 4 4 17.53662 0.12556 0.00427 5 5 1 -3.85620 -0.03161 -0.00107 5 5 2 -10.37693 -0.08460 -0.00288 5 5 3 145.43908 1.17672 0.04000 5 5 4 -1.28565 -0.00810 -0.00028 5 5 5 40.87045 0.22680 0.00771 6 1 1 37.39673 0.42415 0.01442 6 2 1 -11.76920 -0.13275 -0.00451 6 2 2 9.09430 0.10202 0.00347 6 3 1 -1.99763 -0.02236 -0.00076 6 3 2 -1.29210 -0.01438 -0.00049 6 4 1 -9.81676 -0.08561 -0.00291 6 4 2 0.40382 0.00350 0.00012 6 4 3 -6.33119 -0.05450 -0.00185 6 4 4 9.91678 0.06650 0.00226 6 5 1 -6.72922 -0.05166 -0.00176 6 5 2 38.44303 0.29353 0.00998 6 5 3 1.04501 0.00792 0.00027 6 5 4 -4.86601 -0.02873 -0.00098 6 5 5 -3.40325 -0.01769 -0.00060 6 6 1 -318.02088 -2.28677 -0.07773 6 6 2 145.19132 1.03828 0.03529 6 6 3 66.68943 0.47329 0.01609 6 6 4 -4.17492 -0.02308 -0.00078 6 6 5 -4.14742 -0.02019 -0.00069 6 6 6 -38.09018 -0.17364 -0.00590 7 1 1 -5.11140 -0.05739 -0.00195 7 2 2 -4.44417 -0.04936 -0.00168 7 3 1 -1.05522 -0.01169 -0.00040 7 3 2 -0.47632 -0.00525 -0.00018 7 3 3 2.81297 0.03077 0.00105 7 4 1 -3.88696 -0.03356 -0.00114 7 4 2 -8.86326 -0.07611 -0.00259 7 4 3 16.48442 0.14048 0.00477 7 4 4 61.74234 0.40991 0.01393 7 5 1 5.89799 0.04483 0.00152 7 5 2 25.91153 0.19587 0.00666 7 5 3 -4.04516 -0.03035 -0.00103 7 5 4 9.88050 0.05775 0.00196 7 5 5 -8.58388 -0.04417 -0.00150 7 6 1 -59.95836 -0.42684 -0.01451 7 6 2 -39.77386 -0.28159 -0.00957 7 6 3 -55.89086 -0.39270 -0.01335 7 6 4 -4.60715 -0.02522 -0.00086 7 6 5 -22.84975 -0.11011 -0.00374 7 6 6 -1.78731 -0.00807 -0.00027 7 7 1 -52.41867 -0.36944 -0.01256 7 7 2 -152.82207 -1.07116 -0.03641 7 7 3 228.01474 1.58610 0.05391 7 7 4 2.91850 0.01582 0.00054 7 7 5 52.16767 0.24889 0.00846 7 7 6 -3.90107 -0.01743 -0.00059 7 7 7 6.02169 0.02664 0.00091 8 1 1 31.55702 0.34364 0.01168 8 2 1 -9.45971 -0.10245 -0.00348 8 2 2 5.65744 0.06093 0.00207 8 3 1 3.68147 0.03957 0.00134 8 3 2 11.36521 0.12148 0.00413 8 3 3 5.49467 0.05829 0.00198 8 4 1 -3.79010 -0.03174 -0.00108 8 4 2 10.88164 0.09061 0.00308 8 4 3 3.32762 0.02750 0.00093 8 4 4 10.09672 0.06501 0.00221 8 5 1 -3.84575 -0.02835 -0.00096 8 5 2 19.58310 0.14356 0.00488 8 5 3 -3.67394 -0.02673 -0.00091 8 5 4 4.20178 0.02382 0.00081 8 5 5 -6.12953 -0.03059 -0.00104 8 6 1 -229.63608 -1.58537 -0.05389 8 6 2 -5.23484 -0.03594 -0.00122 8 6 3 -89.82241 -0.61204 -0.02080 8 6 4 -4.16450 -0.02211 -0.00075 8 6 5 4.09146 0.01912 0.00065 8 6 6 -5.45958 -0.02390 -0.00081 8 7 1 9.60470 0.06565 0.00223 8 7 2 141.62039 0.96265 0.03272 8 7 3 25.70393 0.17340 0.00589 8 7 4 -0.61103 -0.00321 -0.00011 8 7 5 14.55681 0.06735 0.00229 8 7 6 1.50520 0.00652 0.00022 8 7 7 9.76584 0.04190 0.00142 8 8 1 -112.08880 -0.74298 -0.02525 8 8 2 102.97649 0.67883 0.02307 8 8 3 140.40106 0.91852 0.03122 8 8 4 9.17760 0.04678 0.00159 8 8 5 -21.15835 -0.09494 -0.00323 8 8 6 4.05630 0.01705 0.00058 8 8 7 -7.18368 -0.02989 -0.00102 8 8 8 5.31218 0.02143 0.00073 9 1 1 -22.24357 -0.22818 -0.00776 9 2 1 5.53852 0.05650 0.00192 9 2 2 -3.56481 -0.03617 -0.00123 9 3 1 5.40110 0.05468 0.00186 9 3 2 25.71479 0.25892 0.00880 9 3 3 6.45962 0.06455 0.00219 9 4 1 5.85380 0.04617 0.00157 9 4 2 4.24302 0.03328 0.00113 9 4 3 -1.14406 -0.00891 -0.00030 9 4 4 -30.02964 -0.18214 -0.00619 9 5 1 51.90921 0.36046 0.01225 9 5 2 154.43700 1.06653 0.03625 9 5 3 14.68224 0.10063 0.00342 9 5 4 0.78805 0.00421 0.00014 9 5 5 -5.06686 -0.02382 -0.00081 9 6 1 147.86852 0.96167 0.03269 9 6 2 -37.00474 -0.23934 -0.00814 9 6 3 41.78805 0.26823 0.00912 9 6 4 -4.92625 -0.02464 -0.00084 9 6 5 -7.95792 -0.03503 -0.00119 9 6 6 -18.28058 -0.07537 -0.00256 9 7 1 26.81291 0.17264 0.00587 9 7 2 1.19919 0.00768 0.00026 9 7 3 -16.45362 -0.10456 -0.00355 9 7 4 0.49091 0.00243 0.00008 9 7 5 -6.55130 -0.02855 -0.00097 9 7 6 -0.91363 -0.00373 -0.00013 9 7 7 -5.42729 -0.02193 -0.00075 9 8 1 82.01508 0.51212 0.01741 9 8 2 -61.63572 -0.38275 -0.01301 9 8 3 -9.92455 -0.06116 -0.00208 9 8 4 16.26595 0.07810 0.00265 9 8 5 -9.39370 -0.03971 -0.00135 9 8 6 -0.62171 -0.00246 -0.00008 9 8 7 -9.50169 -0.03724 -0.00127 9 8 8 -19.21419 -0.07303 -0.00248 9 9 1 -67.59220 -0.39759 -0.01351 9 9 2 -4.54147 -0.02657 -0.00090 9 9 3 118.43386 0.68757 0.02337 9 9 4 11.54490 0.05222 0.00177 9 9 5 -42.20433 -0.16805 -0.00571 9 9 6 4.27000 0.01592 0.00054 9 9 7 -11.11234 -0.04103 -0.00139 9 9 8 24.69533 0.08842 0.00301 9 9 9 -4.79149 -0.01616 -0.00055 10 1 1 -10.79742 -0.10776 -0.00366 10 2 1 -2.63441 -0.02615 -0.00089 10 2 2 -7.75068 -0.07650 -0.00260 10 3 1 0.69114 0.00681 0.00023 10 3 2 -1.77157 -0.01735 -0.00059 10 3 3 -11.97970 -0.11646 -0.00396 10 4 1 0.77633 0.00596 0.00020 10 4 2 3.29976 0.02518 0.00086 10 4 3 -3.78187 -0.02864 -0.00097 10 4 4 -56.97584 -0.33620 -0.01143 10 5 1 -13.75705 -0.09294 -0.00316 10 5 2 -43.71941 -0.29374 -0.00998 10 5 3 -14.44666 -0.09633 -0.00327 10 5 4 -1.35395 -0.00703 -0.00024 10 5 5 -3.22092 -0.01473 -0.00050 10 6 1 -26.57339 -0.16814 -0.00571 10 6 2 11.73500 0.07384 0.00251 10 6 3 -7.26635 -0.04538 -0.00154 10 6 4 2.35529 0.01146 0.00039 10 6 5 -0.52711 -0.00226 -0.00008 10 6 6 -12.81139 -0.05139 -0.00175 10 7 1 9.08582 0.05691 0.00193 10 7 2 50.98260 0.31761 0.01080 10 7 3 -47.75426 -0.29524 -0.01004 10 7 4 -5.06386 -0.02439 -0.00083 10 7 5 14.44559 0.06125 0.00208 10 7 6 7.56979 0.03006 0.00102 10 7 7 -52.26182 -0.20548 -0.00698 10 8 1 -26.51535 -0.16108 -0.00547 10 8 2 -17.52022 -0.10585 -0.00360 10 8 3 8.84891 0.05306 0.00180 10 8 4 -4.85373 -0.02267 -0.00077 10 8 5 -7.21268 -0.02966 -0.00101 10 8 6 10.33132 0.03979 0.00135 10 8 7 14.82598 0.05653 0.00192 10 8 8 -11.24887 -0.04160 -0.00141 10 9 1 12.97066 0.07423 0.00252 10 9 2 -13.40328 -0.07628 -0.00259 10 9 3 -27.58519 -0.15581 -0.00530 10 9 5 16.20890 0.06279 0.00213 10 9 6 -11.64362 -0.04224 -0.00144 10 9 7 -22.94025 -0.08240 -0.00280 10 9 8 7.93408 0.02764 0.00094 10 9 9 -10.69810 -0.03511 -0.00119 10 10 1 -17.96136 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0.00067 25 24 10 -26.61464 -0.06498 -0.00221 25 24 11 22.64226 0.05120 0.00174 25 24 12 8.65318 0.01785 0.00061 25 24 13 -15.20513 -0.02641 -0.00090 25 24 14 10.68396 0.01680 0.00057 25 24 15 -8.33717 -0.01058 -0.00036 25 24 16 -5.39608 -0.00303 -0.00010 25 25 1 -46.96949 -0.17353 -0.00590 25 25 2 -47.01628 -0.17275 -0.00587 25 25 3 510.46179 1.86134 0.06327 25 25 4 36.50853 0.10371 0.00353 25 25 5 -42.77806 -0.10698 -0.00364 25 25 6 -7.19988 -0.01686 -0.00057 25 25 7 17.00070 0.03942 0.00134 25 25 8 -17.59239 -0.03956 -0.00134 25 25 9 4.60896 0.00976 0.00033 25 25 10 34.45721 0.07102 0.00241 25 25 11 65.27397 0.12460 0.00423 25 25 12 -42.98181 -0.07485 -0.00254 25 25 13 -19.13719 -0.02806 -0.00095 25 25 14 6.22679 0.00827 0.00028 25 25 15 22.57517 0.02418 0.00082 25 25 16 36.67397 0.01738 0.00059 26 17 1 1.05599 0.00732 0.00025 26 17 2 3.26353 0.02251 0.00076 26 17 3 -5.41449 -0.03706 -0.00126 26 17 4 -3.74513 -0.01997 -0.00068 26 17 5 -75.28716 -0.35339 -0.01201 26 17 6 -16.97884 -0.07464 -0.00254 26 17 7 -57.53380 -0.25041 -0.00851 26 17 8 50.37529 0.21263 0.00723 26 17 9 4.02181 0.01599 0.00054 26 17 10 18.05480 0.06984 0.00237 26 17 11 -14.54071 -0.05209 -0.00177 26 17 12 -15.65825 -0.05118 -0.00174 26 17 13 42.51654 0.11701 0.00398 26 17 14 -62.88807 -0.15669 -0.00533 26 17 15 25.78879 0.05185 0.00176 26 17 16 -37.79764 -0.03363 -0.00114 26 18 1 -0.81593 -0.00561 -0.00019 26 18 2 -5.35791 -0.03662 -0.00124 26 18 3 -0.74917 -0.00508 -0.00017 26 18 4 1.42822 0.00755 0.00026 26 18 5 -18.53777 -0.08623 -0.00293 26 18 6 -28.48086 -0.12408 -0.00422 26 18 7 61.21625 0.26404 0.00897 26 18 8 1.21166 0.00507 0.00017 26 18 9 -71.42497 -0.28144 -0.00957 26 18 10 0.44533 0.00171 0.00006 26 18 11 20.96090 0.07442 0.00253 26 18 12 11.62669 0.03766 0.00128 26 18 13 62.15754 0.16952 0.00576 26 18 14 114.54113 0.28282 0.00961 26 18 15 34.34474 0.06843 0.00233 26 18 16 101.51507 0.08950 0.00304 26 19 1 -20.66856 -0.09687 -0.00329 26 19 2 -74.19902 -0.34585 -0.01176 26 19 3 -14.99489 -0.06936 -0.00236 26 19 4 -2.89312 -0.01043 -0.00035 26 19 5 3.24261 0.01029 0.00035 26 19 7 6.58204 0.01936 0.00066 26 19 8 5.80686 0.01657 0.00056 26 19 9 8.76292 0.02355 0.00080 26 19 10 -3.43846 -0.00899 -0.00031 26 19 11 7.50811 0.01818 0.00062 26 19 12 10.93551 0.02416 0.00082 26 19 13 2.12566 0.00395 0.00013 26 19 14 -8.90618 -0.01500 -0.00051 26 19 16 -4.60846 -0.00277 -0.00009 26 20 1 58.74376 0.25936 0.00882 26 20 2 16.61207 0.07294 0.00248 26 20 3 -2.56699 -0.01119 -0.00038 26 20 4 -1.18668 -0.00403 -0.00014 26 20 5 -1.54191 -0.00461 -0.00016 26 20 6 2.44529 0.00684 0.00023 26 20 7 7.77170 0.02154 0.00073 26 20 8 6.04021 0.01623 0.00055 26 20 9 -11.88261 -0.03008 -0.00102 26 20 10 -8.55885 -0.02108 -0.00072 26 20 11 -9.77081 -0.02229 -0.00076 26 20 12 -12.89609 -0.02684 -0.00091 26 20 13 6.35291 0.01113 0.00038 26 20 14 13.13578 0.02084 0.00071 26 20 15 3.53098 0.00452 0.00015 26 20 16 8.91657 0.00505 0.00017 26 21 1 -3.57223 -0.01533 -0.00052 26 21 2 32.13924 0.13713 0.00466 26 21 3 -79.25852 -0.33561 -0.01141 26 21 4 6.53929 0.02157 0.00073 26 21 5 -6.84296 -0.01987 -0.00068 26 21 7 14.90665 0.04014 0.00136 26 21 8 -5.48651 -0.01433 -0.00049 26 21 9 0.86885 0.00214 0.00007 26 21 10 -6.79091 -0.01625 -0.00055 26 21 11 -10.36870 -0.02298 -0.00078 26 21 12 -21.25750 -0.04299 -0.00146 26 21 13 -1.91573 -0.00326 -0.00011 26 21 14 -5.44384 -0.00839 -0.00029 26 21 15 4.08239 0.00508 0.00017 26 21 16 -2.40126 -0.00132 -0.00004 26 22 1 -19.02983 -0.07831 -0.00266 26 22 2 -22.38879 -0.09163 -0.00311 26 22 3 7.17505 0.02914 0.00099 26 22 4 -11.03223 -0.03491 -0.00119 26 22 5 1.54838 0.00431 0.00015 26 22 6 -6.02812 -0.01573 -0.00053 26 22 7 10.81574 0.02794 0.00095 26 22 8 2.96973 0.00744 0.00025 26 22 9 4.74119 0.01119 0.00038 26 22 10 -22.66389 -0.05203 -0.00177 26 22 11 -31.56481 -0.06711 -0.00228 26 22 12 -37.22801 -0.07221 -0.00245 26 22 13 -4.23626 -0.00692 -0.00024 26 22 14 -5.57075 -0.00824 -0.00028 26 22 15 2.11847 0.00253 0.00009 26 22 16 4.72693 0.00250 0.00008 26 23 1 2.92196 0.01147 0.00039 26 23 2 -71.99702 -0.28098 -0.00955 26 23 3 -7.79112 -0.03018 -0.00103 26 23 4 11.39103 0.03437 0.00117 26 23 5 -3.63330 -0.00965 -0.00033 26 23 6 2.08613 0.00519 0.00018 26 23 7 -12.14782 -0.02992 -0.00102 26 23 8 -3.38340 -0.00808 -0.00027 26 23 9 7.38746 0.01662 0.00057 26 23 10 14.95273 0.03273 0.00111 26 23 11 19.91060 0.04037 0.00137 26 23 12 23.50053 0.04347 0.00148 26 23 13 -12.78583 -0.01991 -0.00068 26 23 14 -16.08693 -0.02268 -0.00077 26 23 15 -13.64143 -0.01552 -0.00053 26 23 16 -20.50563 -0.01032 -0.00035 26 24 1 1.94311 0.00729 0.00025 26 24 2 -52.00973 -0.19400 -0.00659 26 24 3 2.05553 0.00761 0.00026 26 24 4 -5.86322 -0.01691 -0.00057 26 24 5 1.17776 0.00299 0.00010 26 24 6 -2.88472 -0.00686 -0.00023 26 24 7 8.32268 0.01959 0.00067 26 24 8 8.88189 0.02028 0.00069 26 24 9 -1.29025 -0.00277 -0.00009 26 24 10 -1.65003 -0.00345 -0.00012 26 24 11 -27.48641 -0.05327 -0.00181 26 24 12 -23.41903 -0.04140 -0.00141 26 24 13 -6.78959 -0.01011 -0.00034 26 24 14 -8.84538 -0.01192 -0.00041 26 24 15 -4.69808 -0.00511 -0.00017 26 24 16 -16.15841 -0.00778 -0.00026 26 25 1 24.39806 0.07725 0.00263 26 25 2 24.44598 0.07698 0.00262 26 25 3 -120.75655 -0.37737 -0.01283 26 25 4 0.57967 0.00141 0.00005 26 25 5 11.67229 0.02502 0.00085 26 25 6 17.48726 0.03510 0.00119 26 25 7 17.99730 0.03577 0.00122 26 25 8 -24.13226 -0.04651 -0.00158 26 25 9 -0.77753 -0.00141 -0.00005 26 25 10 -7.03782 -0.01243 -0.00042 26 25 11 -16.00047 -0.02618 -0.00089 26 25 12 1.55667 0.00232 0.00008 26 25 13 7.06901 0.00888 0.00030 26 25 14 -9.76003 -0.01110 -0.00038 26 25 15 6.43783 0.00591 0.00020 26 25 16 3.51596 0.00143 0.00005 26 26 1 -12.06378 -0.03274 -0.00111 26 26 2 -16.43688 -0.04436 -0.00151 26 26 3 58.93401 0.15784 0.00536 26 26 4 72.18922 0.15063 0.00512 26 26 5 7.27174 0.01336 0.00045 26 26 6 -17.35847 -0.02986 -0.00102 26 26 7 13.44230 0.02290 0.00078 26 26 8 12.52572 0.02069 0.00070 26 26 10 15.50476 0.02347 0.00080 26 26 11 -9.92339 -0.01391 -0.00047 26 26 12 -29.73500 -0.03803 -0.00129 26 26 14 -3.90529 -0.00381 -0.00013 26 26 15 6.06558 0.00477 0.00016 26 26 16 3.25783 0.00113 0.00004 27 17 1 0.25527 0.00122 0.00004 27 17 2 1.34014 0.00639 0.00022 27 17 3 5.00437 0.02369 0.00081 27 17 4 4.64696 0.01714 0.00058 27 17 5 133.75789 0.43435 0.01476 27 17 6 6.51835 0.01982 0.00067 27 17 7 27.90560 0.08402 0.00286 27 17 8 -38.73983 -0.11312 -0.00384 27 17 9 -18.17656 -0.05000 -0.00170 27 17 10 -1.41541 -0.00379 -0.00013 27 17 12 7.20856 0.01630 0.00055 27 17 13 -10.72474 -0.02042 -0.00069 27 17 14 52.96043 0.09129 0.00310 27 17 15 -9.86675 -0.01372 -0.00047 27 17 16 34.01431 0.02093 0.00071 27 18 1 0.80421 0.00382 0.00013 27 18 2 4.78811 0.02264 0.00077 27 18 3 2.08202 0.00977 0.00033 27 18 4 -2.47587 -0.00905 -0.00031 27 18 5 17.14837 0.05519 0.00188 27 18 6 34.41632 0.10373 0.00353 27 18 7 -24.57323 -0.07332 -0.00249 27 18 8 1.09558 0.00317 0.00011 27 18 9 112.28185 0.30608 0.01040 27 18 10 -18.52109 -0.04912 -0.00167 27 18 11 -8.55778 -0.02102 -0.00071 27 18 12 11.70916 0.02624 0.00089 27 18 13 -111.72600 -0.21080 -0.00716 27 18 14 -182.22575 -0.31128 -0.01058 27 18 15 -63.45039 -0.08746 -0.00297 27 18 16 -166.48544 -0.10154 -0.00345 27 19 1 40.36958 0.13090 0.00445 27 19 2 129.82303 0.41863 0.01423 27 19 3 13.38430 0.04283 0.00146 27 19 5 -2.34424 -0.00515 -0.00017 27 19 6 -1.24698 -0.00256 -0.00009 27 19 7 -5.49322 -0.01118 -0.00038 27 19 8 -2.27003 -0.00448 -0.00015 27 19 9 -5.76996 -0.01073 -0.00036 27 19 10 4.74222 0.00858 0.00029 27 19 11 -4.83873 -0.00811 -0.00028 27 19 12 -3.61138 -0.00552 -0.00019 27 19 13 1.01931 0.00131 0.00004 27 19 14 4.04261 0.00471 0.00016 27 20 1 19.68234 0.06012 0.00204 27 20 2 -25.60701 -0.07779 -0.00264 27 20 3 -16.98152 -0.05119 -0.00174 27 20 4 -2.52948 -0.00594 -0.00020 27 20 5 3.34510 0.00692 0.00024 27 20 6 -7.50353 -0.01453 -0.00049 27 20 8 -7.77933 -0.01446 -0.00049 27 20 9 8.14861 0.01427 0.00049 27 20 10 -11.04739 -0.01882 -0.00064 27 20 11 -7.02905 -0.01109 -0.00038 27 20 12 -6.51907 -0.00939 -0.00032 27 20 13 -6.00078 -0.00727 -0.00025 27 20 14 -16.07921 -0.01765 -0.00060 27 20 16 -11.65351 -0.00457 -0.00016 27 21 1 -9.19286 -0.02728 -0.00093 27 21 2 -6.85597 -0.02024 -0.00069 27 21 3 52.83441 0.15477 0.00526 27 21 4 4.25318 0.00971 0.00033 27 21 5 5.84529 0.01174 0.00040 27 21 6 -5.79314 -0.01090 -0.00037 27 21 7 9.81932 0.01829 0.00062 27 21 8 10.22918 0.01848 0.00063 27 21 9 -5.06983 -0.00863 -0.00029 27 21 10 4.21505 0.00698 0.00024 27 21 11 -3.89469 -0.00597 -0.00020 27 21 12 -7.01255 -0.00981 -0.00033 27 21 13 -1.64001 -0.00193 -0.00007 27 21 14 2.02339 0.00216 0.00007 27 21 15 -5.54786 -0.00477 -0.00016 27 21 16 -5.10948 -0.00195 -0.00007 27 22 1 -3.00752 -0.00856 -0.00029 27 22 2 11.08673 0.03139 0.00107 27 22 3 5.67274 0.01594 0.00054 27 22 4 -24.77262 -0.05423 -0.00184 27 22 5 2.29622 0.00443 0.00015 27 22 6 3.14903 0.00568 0.00019 27 22 7 1.50859 0.00270 0.00009 27 22 8 10.91456 0.01891 0.00064 27 22 9 -6.89818 -0.01126 -0.00038 27 22 10 -12.49298 -0.01984 -0.00067 27 22 11 -15.03289 -0.02211 -0.00075 27 22 12 -12.47604 -0.01674 -0.00057 27 22 13 -2.17166 -0.00245 -0.00008 27 22 14 -21.40346 -0.02189 -0.00074 27 22 16 -21.98600 -0.00803 -0.00027 27 23 1 20.55996 0.05582 0.00190 27 23 2 31.66360 0.08549 0.00291 27 23 3 31.60859 0.08469 0.00288 27 23 4 13.13124 0.02741 0.00093 27 23 5 -0.99220 -0.00182 -0.00006 27 23 6 -1.79394 -0.00309 -0.00010 27 23 7 -10.30647 -0.01756 -0.00060 27 23 8 6.50008 0.01074 0.00037 27 23 9 -3.67543 -0.00572 -0.00019 27 23 10 -9.26787 -0.01404 -0.00048 27 23 11 15.99393 0.02243 0.00076 27 23 12 20.65368 0.02643 0.00090 27 23 13 5.46117 0.00588 0.00020 27 23 14 23.54800 0.02297 0.00078 27 23 15 6.22653 0.00490 0.00017 27 23 16 17.12467 0.00596 0.00020 27 24 1 17.75099 0.04606 0.00157 27 24 2 24.23414 0.06254 0.00213 27 24 3 12.89828 0.03303 0.00112 27 24 4 -11.41205 -0.02277 -0.00077 27 24 5 -2.97029 -0.00522 -0.00018 27 24 6 -14.27341 -0.02348 -0.00080 27 24 7 8.37197 0.01364 0.00046 27 24 8 -4.34000 -0.00685 -0.00023 27 24 9 6.81503 0.01014 0.00034 27 24 10 3.91762 0.00567 0.00019 27 24 11 -3.87070 -0.00519 -0.00018 27 24 12 -15.30090 -0.01871 -0.00064 27 24 13 15.79380 0.01626 0.00055 27 24 14 3.89812 0.00363 0.00012 27 24 15 7.02468 0.00528 0.00018 27 24 16 10.87358 0.00362 0.00012 27 25 1 -7.61204 -0.01667 -0.00057 27 25 2 -43.37178 -0.09448 -0.00321 27 25 3 207.74956 0.44914 0.01527 27 25 4 3.72887 0.00628 0.00021 27 25 5 -5.52793 -0.00820 -0.00028 27 25 6 -8.15707 -0.01133 -0.00039 27 25 7 -6.78226 -0.00932 -0.00032 27 25 8 7.01432 0.00935 0.00032 27 25 9 -3.61188 -0.00454 -0.00015 27 25 10 -1.30784 -0.00160 -0.00005 27 25 11 8.21916 0.00930 0.00032 27 25 12 -10.80244 -0.01115 -0.00038 27 25 16 5.60103 0.00157 0.00005 27 26 2 10.67674 0.01993 0.00068 27 26 3 -65.09416 -0.12061 -0.00410 27 26 4 64.08643 0.09251 0.00314 27 26 5 -3.52150 -0.00448 -0.00015 27 26 6 11.44164 0.01362 0.00046 27 26 7 5.74842 0.00677 0.00023 27 26 8 -9.74971 -0.01114 -0.00038 27 26 9 2.22677 0.00240 0.00008 27 26 10 -12.93974 -0.01355 -0.00046 27 26 11 -13.91830 -0.01350 -0.00046 27 26 12 -4.63885 -0.00410 -0.00014 27 26 13 -5.08341 -0.00379 -0.00013 27 26 15 -11.33589 -0.00617 -0.00021 27 26 16 -14.31142 -0.00345 -0.00012 27 27 1 -5.88441 -0.00764 -0.00026 27 27 2 -11.32015 -0.01462 -0.00050 27 27 3 96.83536 0.12412 0.00422 27 27 4 45.55828 0.04550 0.00155 27 27 6 -12.67808 -0.01044 -0.00035 27 27 7 -16.65734 -0.01358 -0.00046 27 27 8 13.24701 0.01047 0.00036 27 27 9 4.22262 0.00314 0.00011 27 27 10 27.04952 0.01960 0.00067 27 27 11 20.35862 0.01366 0.00046 27 27 12 15.30333 0.00937 0.00032 27 27 13 8.39415 0.00433 0.00015 27 27 14 -4.00926 -0.00187 -0.00006 27 27 15 11.37095 0.00428 0.00015 27 27 16 -18.77297 -0.00313 -0.00011 Num. of 3rd derivatives larger than 0.371D-04: 1805 over 3654 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 941.06576 162.58097 2.92424 2 1 1 1 -278.19764 -47.79808 -0.85971 2 2 1 1 109.21467 18.66145 0.33565 2 2 2 1 49.25866 8.37055 0.15056 2 2 2 2 261.25923 44.15202 0.79413 3 1 1 1 1.18216 0.20157 0.00363 3 2 1 1 -5.73749 -0.97294 -0.01750 3 2 2 1 -15.36107 -2.59055 -0.04659 3 2 2 2 -50.69043 -8.50166 -0.15291 3 3 1 1 21.40369 3.60206 0.06479 3 3 2 1 71.29264 11.93202 0.21461 3 3 2 2 239.40625 39.84850 0.71673 3 3 3 1 17.18365 2.85419 0.05134 3 3 3 2 59.77922 9.87474 0.17761 3 3 3 3 272.52544 44.67671 0.80357 4 1 1 1 4.19026 0.55664 0.01001 4 2 1 1 -1.00632 -0.13295 -0.00239 4 2 2 1 0.98891 0.12993 0.00234 4 2 2 2 2.10156 0.27460 0.00494 4 3 1 1 -0.17907 -0.02348 -0.00042 4 3 2 2 -1.32483 -0.17180 -0.00309 4 3 3 1 0.51850 0.06710 0.00121 4 3 3 2 1.75200 0.22547 0.00406 4 3 3 3 -0.65678 -0.08388 -0.00151 4 4 1 1 -0.38074 -0.03889 -0.00070 4 4 2 1 -0.26977 -0.02741 -0.00049 4 4 2 2 -1.27715 -0.12903 -0.00232 4 4 3 1 0.07427 0.00749 0.00013 4 4 3 2 0.34265 0.03436 0.00062 4 4 3 3 -1.03222 -0.10271 -0.00185 4 4 4 1 -0.59913 -0.04706 -0.00085 4 4 4 2 -0.73719 -0.05758 -0.00104 4 4 4 3 0.77609 0.06016 0.00108 4 4 4 4 182.41265 11.01672 0.19815 5 1 1 1 2.70230 0.31603 0.00568 5 2 1 1 -1.42218 -0.16541 -0.00298 5 2 2 1 -1.56988 -0.18158 -0.00327 5 2 2 2 -7.27274 -0.83659 -0.01505 5 3 1 1 1.18513 0.13679 0.00246 5 3 2 2 15.37808 1.75555 0.03158 5 3 3 1 0.87441 0.09961 0.00179 5 3 3 2 2.40531 0.27251 0.00490 5 3 3 3 -6.45383 -0.72565 -0.01305 5 4 1 1 -0.59114 -0.05316 -0.00096 5 4 2 2 -2.28158 -0.20292 -0.00365 5 4 3 3 -1.64013 -0.14367 -0.00258 5 4 4 1 0.04351 0.00301 0.00005 5 4 4 2 0.14092 0.00969 0.00017 5 4 4 3 -0.21298 -0.01453 -0.00026 5 4 4 4 -3.19615 -0.16993 -0.00306 5 5 1 1 -11.98497 -0.94878 -0.01707 5 5 2 1 -35.41204 -2.78798 -0.05015 5 5 2 2 -120.08918 -9.40263 -0.16912 5 5 3 1 -1.31717 -0.10292 -0.00185 5 5 3 2 -5.60007 -0.43515 -0.00783 5 5 3 3 -106.08637 -8.18093 -0.14715 5 5 4 1 -0.27043 -0.01646 -0.00030 5 5 4 2 -0.86966 -0.05265 -0.00095 5 5 4 3 -0.17522 -0.01053 -0.00019 5 5 4 4 -1.05073 -0.04918 -0.00088 5 5 5 1 1.34993 0.07234 0.00130 5 5 5 2 4.23606 0.22576 0.00406 5 5 5 3 -14.98665 -0.79265 -0.01426 5 5 5 4 -1.94425 -0.08011 -0.00144 5 5 5 5 11.04371 0.40061 0.00721 6 1 1 1 29.56327 3.23804 0.05824 6 2 1 1 -8.24494 -0.89810 -0.01615 6 2 2 1 3.58975 0.38887 0.00699 6 2 2 2 3.57012 0.38462 0.00692 6 3 1 1 -0.43387 -0.04690 -0.00084 6 3 2 2 0.19281 0.02062 0.00037 6 3 3 1 0.05931 0.00633 0.00011 6 3 3 2 0.77819 0.08257 0.00149 6 3 3 3 1.06089 0.11172 0.00201 6 4 1 1 -9.91229 -0.83482 -0.01502 6 4 2 2 0.07610 0.00634 0.00011 6 4 3 3 1.68519 0.13825 0.00249 6 4 4 1 0.20771 0.01345 0.00024 6 4 4 3 0.16600 0.01061 0.00019 6 4 4 4 -3.44302 -0.17145 -0.00308 6 5 1 1 -12.80181 -0.94917 -0.01707 6 5 2 2 6.27737 0.46032 0.00828 6 5 3 3 -1.82825 -0.13204 -0.00237 6 5 4 4 0.38280 0.01678 0.00030 6 5 5 1 -0.79688 -0.03999 -0.00072 6 5 5 2 -2.06169 -0.10291 -0.00185 6 5 5 3 0.38641 0.01914 0.00034 6 5 5 5 -0.82714 -0.02810 -0.00051 6 6 1 1 -343.49235 -23.85212 -0.42901 6 6 2 1 94.58695 6.53203 0.11749 6 6 2 2 -61.05229 -4.19302 -0.07542 6 6 3 1 -10.54973 -0.72303 -0.01300 6 6 3 2 -30.57044 -2.08365 -0.03748 6 6 3 3 -45.27100 -3.06226 -0.05508 6 6 4 1 -2.21199 -0.11811 -0.00212 6 6 4 2 0.45063 0.02393 0.00043 6 6 4 3 -0.20234 -0.01066 -0.00019 6 6 4 4 -1.16521 -0.04784 -0.00086 6 6 5 1 -1.67626 -0.07879 -0.00142 6 6 5 2 -1.86320 -0.08710 -0.00157 6 6 5 3 -1.13517 -0.05266 -0.00095 6 6 5 5 3.44851 0.10973 0.00197 6 6 6 1 -25.15934 -1.10762 -0.01992 6 6 6 2 9.25916 0.40539 0.00729 6 6 6 3 0.35514 0.01543 0.00028 6 6 6 4 2.41296 0.08168 0.00147 6 6 6 5 7.20818 0.21481 0.00386 6 6 6 6 136.24398 3.80266 0.06840 7 1 1 1 -0.43134 -0.04677 -0.00084 7 2 1 1 0.43326 0.04672 0.00084 7 2 2 1 0.06087 0.00653 0.00012 7 2 2 2 2.28657 0.24388 0.00439 7 3 1 1 0.10365 0.01109 0.00020 7 3 2 2 -0.92244 -0.09764 -0.00176 7 3 3 1 -0.13332 -0.01408 -0.00025 7 3 3 2 -0.02409 -0.00253 -0.00005 7 3 3 3 -2.36411 -0.24647 -0.00443 7 4 1 1 -2.31487 -0.19301 -0.00347 7 4 2 2 -8.68006 -0.71582 -0.01287 7 4 3 3 -6.39597 -0.51950 -0.00934 7 4 4 1 0.04227 0.00271 0.00005 7 4 4 2 0.07595 0.00484 0.00009 7 4 4 3 -0.35747 -0.02262 -0.00041 7 4 4 4 -16.10156 -0.79379 -0.01428 7 5 1 1 -1.45731 -0.10697 -0.00192 7 5 2 2 2.24528 0.16301 0.00293 7 5 3 3 -2.25954 -0.16157 -0.00291 7 5 5 1 -0.47976 -0.02384 -0.00043 7 5 5 2 -1.43866 -0.07109 -0.00128 7 5 5 3 0.56536 0.02773 0.00050 7 5 5 4 0.20136 0.00769 0.00014 7 5 5 5 -1.77818 -0.05981 -0.00108 7 6 1 1 -53.87751 -3.70394 -0.06662 7 6 2 2 8.69333 0.59110 0.01063 7 6 3 3 28.28878 1.89445 0.03407 7 6 4 4 0.80452 0.03270 0.00059 7 6 5 5 -0.86985 -0.02740 -0.00049 7 6 6 1 -4.16046 -0.18133 -0.00326 7 6 6 2 1.37388 0.05955 0.00107 7 6 6 3 0.43927 0.01890 0.00034 7 6 6 4 0.17494 0.00586 0.00011 7 6 6 5 0.36270 0.01070 0.00019 7 6 6 6 14.17415 0.39166 0.00704 7 7 1 1 -21.67723 -1.47539 -0.02654 7 7 2 1 -37.44186 -2.53436 -0.04558 7 7 2 2 -135.98876 -9.15423 -0.16465 7 7 3 1 20.90016 1.40398 0.02525 7 7 3 2 68.51948 4.57753 0.08233 7 7 3 3 -105.41758 -6.98923 -0.12571 7 7 4 1 -0.28704 -0.01502 -0.00027 7 7 4 2 -0.70084 -0.03648 -0.00066 7 7 4 4 -1.46747 -0.05905 -0.00106 7 7 5 1 2.65343 0.12225 0.00220 7 7 5 2 7.94725 0.36414 0.00655 7 7 5 3 -9.08363 -0.41306 -0.00743 7 7 5 4 -0.62769 -0.02224 -0.00040 7 7 5 5 9.27688 0.28933 0.00520 7 7 6 1 -0.69198 -0.02986 -0.00054 7 7 6 3 1.18730 0.05056 0.00091 7 7 6 4 0.20849 0.00692 0.00012 7 7 6 5 -2.43006 -0.07098 -0.00128 7 7 6 6 7.78771 0.21305 0.00383 7 7 7 1 -0.79298 -0.03388 -0.00061 7 7 7 2 1.28864 0.05475 0.00098 7 7 7 3 -1.35286 -0.05704 -0.00103 7 7 7 4 2.13942 0.07028 0.00126 7 7 7 5 -6.52548 -0.18871 -0.00339 7 7 7 6 -2.69365 -0.07295 -0.00131 7 7 7 7 76.40954 2.04883 0.03685 8 1 1 1 26.93188 2.83217 0.05094 8 2 1 1 -7.81628 -0.81745 -0.01470 8 2 2 1 1.88911 0.19648 0.00353 8 2 2 2 -2.54632 -0.26338 -0.00474 8 3 1 1 0.05907 0.00613 0.00011 8 3 2 2 -1.33608 -0.13715 -0.00247 8 3 3 1 -1.25544 -0.12861 -0.00231 8 3 3 2 -5.23385 -0.53320 -0.00959 8 3 3 3 -2.91605 -0.29483 -0.00530 8 4 1 1 -6.09514 -0.49286 -0.00886 8 4 2 2 0.71601 0.05726 0.00103 8 4 3 3 -0.78680 -0.06197 -0.00111 8 4 4 1 0.17589 0.01094 0.00020 8 4 4 2 0.16970 0.01049 0.00019 8 4 4 3 0.06105 0.00375 0.00007 8 4 4 4 -2.09302 -0.10007 -0.00180 8 5 1 1 -8.13657 -0.57921 -0.01042 8 5 2 2 5.62993 0.39638 0.00713 8 5 3 3 2.07170 0.14366 0.00258 8 5 4 4 -0.32012 -0.01347 -0.00024 8 5 5 1 0.12792 0.00616 0.00011 8 5 5 2 1.40139 0.06716 0.00121 8 5 5 3 1.47910 0.07035 0.00127 8 5 5 4 0.16202 0.00600 0.00011 8 5 5 5 -1.21105 -0.03950 -0.00071 8 6 1 1 -207.86585 -13.85849 -0.24926 8 6 2 2 13.98024 0.92185 0.01658 8 6 3 3 55.47690 3.60294 0.06480 8 6 4 4 2.61629 0.10313 0.00185 8 6 5 5 -1.86762 -0.05706 -0.00103 8 6 6 1 -14.70844 -0.62170 -0.01118 8 6 6 2 5.10257 0.21449 0.00386 8 6 6 3 0.30368 0.01267 0.00023 8 6 6 4 1.96375 0.06382 0.00115 8 6 6 5 1.54892 0.04432 0.00080 8 6 6 6 76.38081 2.04681 0.03681 8 7 1 1 -32.33469 -2.13427 -0.03839 8 7 2 2 8.73003 0.56992 0.01025 8 7 3 3 -19.54355 -1.25660 -0.02260 8 7 4 4 1.02766 0.04011 0.00072 8 7 5 5 1.08465 0.03281 0.00059 8 7 6 6 21.24029 0.56351 0.01014 8 7 7 1 0.51882 0.02149 0.00039 8 7 7 2 1.01800 0.04194 0.00075 8 7 7 3 -1.03776 -0.04243 -0.00076 8 7 7 4 -0.53890 -0.01717 -0.00031 8 7 7 5 0.83760 0.02349 0.00042 8 7 7 6 -7.98578 -0.20975 -0.00377 8 7 7 7 -16.15890 -0.42019 -0.00756 8 8 1 1 -136.08500 -8.71096 -0.15668 8 8 2 1 21.51229 1.36946 0.02463 8 8 2 2 -74.08523 -4.69032 -0.08436 8 8 3 1 -12.91569 -0.81598 -0.01468 8 8 3 2 -44.43498 -2.79186 -0.05022 8 8 3 3 -86.58879 -5.39920 -0.09711 8 8 4 1 -1.00697 -0.04956 -0.00089 8 8 4 2 -0.25597 -0.01253 -0.00023 8 8 4 3 -0.44545 -0.02164 -0.00039 8 8 4 4 -9.36141 -0.35430 -0.00637 8 8 5 1 -1.45840 -0.06319 -0.00114 8 8 5 2 -2.54757 -0.10978 -0.00197 8 8 5 3 2.52891 0.10815 0.00195 8 8 5 4 0.11346 0.00378 0.00007 8 8 5 5 4.93728 0.14482 0.00260 8 8 6 1 -8.24364 -0.33455 -0.00602 8 8 6 2 1.75610 0.07088 0.00127 8 8 6 3 -1.36138 -0.05453 -0.00098 8 8 6 4 1.19556 0.03731 0.00067 8 8 6 5 2.53793 0.06972 0.00125 8 8 6 6 69.81084 1.79614 0.03231 8 8 7 1 -0.81686 -0.03282 -0.00059 8 8 7 2 0.28693 0.01146 0.00021 8 8 7 3 3.40300 0.13494 0.00243 8 8 7 4 1.09978 0.03398 0.00061 8 8 7 5 2.84812 0.07746 0.00139 8 8 7 6 -3.74599 -0.09542 -0.00172 8 8 7 7 21.33206 0.53795 0.00968 8 8 8 1 -2.54234 -0.09906 -0.00178 8 8 8 2 5.89255 0.22833 0.00411 8 8 8 3 2.68351 0.10320 0.00186 8 8 8 4 1.86747 0.05595 0.00101 8 8 8 5 2.79377 0.07369 0.00133 8 8 8 6 15.01790 0.37098 0.00667 8 8 8 7 18.75553 0.45869 0.00825 8 8 8 8 48.77247 1.15674 0.02081 9 1 1 1 -20.10025 -1.99121 -0.03581 9 2 1 1 6.54792 0.64510 0.01160 9 2 2 1 0.23706 0.02323 0.00042 9 2 2 2 7.94955 0.77460 0.01393 9 3 1 1 0.17779 0.01738 0.00031 9 3 2 2 1.95167 0.18873 0.00339 9 3 3 1 -2.78893 -0.26913 -0.00484 9 3 3 2 -8.89372 -0.85353 -0.01535 9 3 3 3 -3.70970 -0.35332 -0.00636 9 4 1 1 4.16349 0.31715 0.00570 9 4 2 2 2.21554 0.16692 0.00300 9 4 3 3 1.23795 0.09186 0.00165 9 4 4 2 0.28843 0.01680 0.00030 9 4 4 3 0.19095 0.01104 0.00020 9 4 4 4 8.35137 0.37613 0.00677 9 5 1 1 7.38428 0.49518 0.00891 9 5 2 2 18.22403 1.20869 0.02174 9 5 3 3 -18.71848 -1.22275 -0.02199 9 5 4 4 -0.34686 -0.01375 -0.00025 9 5 5 1 -1.44962 -0.06580 -0.00118 9 5 5 2 -4.94763 -0.22336 -0.00402 9 5 5 3 1.11599 0.05000 0.00090 9 5 5 4 0.08236 0.00287 0.00005 9 5 5 5 0.95039 0.02920 0.00053 9 6 1 1 136.95966 8.60177 0.15471 9 6 2 2 -6.52196 -0.40512 -0.00729 9 6 3 3 -23.13392 -1.41533 -0.02546 9 6 4 4 1.19286 0.04430 0.00080 9 6 5 5 5.44932 0.15683 0.00282 9 6 6 1 6.73912 0.26834 0.00483 9 6 6 2 -0.24900 -0.00986 -0.00018 9 6 6 3 2.05520 0.08077 0.00145 9 6 6 4 -1.12964 -0.03459 -0.00062 9 6 6 5 1.24692 0.03361 0.00060 9 6 6 6 -58.62625 -1.47995 -0.02662 9 7 1 1 22.73911 1.41389 0.02543 9 7 2 2 12.60805 0.77536 0.01395 9 7 3 3 7.97120 0.48281 0.00868 9 7 4 4 0.43082 0.01584 0.00028 9 7 5 5 2.89747 0.08255 0.00148 9 7 6 6 -10.97470 -0.27428 -0.00493 9 7 7 2 2.95253 0.11460 0.00206 9 7 7 3 -1.70646 -0.06573 -0.00118 9 7 7 4 -0.46734 -0.01402 -0.00025 9 7 7 5 -8.64878 -0.22849 -0.00411 9 7 7 6 2.03468 0.05034 0.00091 9 7 7 7 -8.63910 -0.21162 -0.00381 9 8 1 1 86.04962 5.18880 0.09333 9 8 2 2 4.10934 0.24508 0.00441 9 8 3 3 4.81857 0.28304 0.00509 9 8 4 4 -8.26915 -0.29482 -0.00530 9 8 5 5 1.33236 0.03681 0.00066 9 8 6 6 -44.76721 -1.08502 -0.01952 9 8 7 7 0.50779 0.01206 0.00022 9 8 8 1 2.89742 0.10635 0.00191 9 8 8 2 4.18329 0.15270 0.00275 9 8 8 3 3.26448 0.11826 0.00213 9 8 8 4 -1.14354 -0.03227 -0.00058 9 8 8 5 4.40265 0.10939 0.00197 9 8 8 6 -20.48687 -0.47673 -0.00857 9 8 8 7 -9.97558 -0.22982 -0.00413 9 8 8 8 -21.24327 -0.47462 -0.00854 9 9 1 1 -63.13402 -3.58628 -0.06450 9 9 2 1 -0.64760 -0.03658 -0.00066 9 9 2 2 -67.09553 -3.76954 -0.06780 9 9 3 1 0.80005 0.04485 0.00081 9 9 3 2 1.24779 0.06957 0.00125 9 9 3 3 -64.22684 -3.55393 -0.06392 9 9 4 1 -0.22967 -0.01003 -0.00018 9 9 4 2 -0.20236 -0.00879 -0.00016 9 9 4 3 -0.42272 -0.01822 -0.00033 9 9 4 4 -7.99668 -0.26857 -0.00483 9 9 5 1 -0.20922 -0.00805 -0.00014 9 9 5 2 0.49769 0.01903 0.00034 9 9 5 3 10.25186 0.38907 0.00700 9 9 5 4 0.26423 0.00781 0.00014 9 9 5 5 26.21991 0.68248 0.01228 9 9 6 1 -0.62097 -0.02236 -0.00040 9 9 6 2 2.77518 0.09939 0.00179 9 9 6 3 1.01021 0.03591 0.00065 9 9 6 4 0.99876 0.02766 0.00050 9 9 6 5 2.96235 0.07222 0.00130 9 9 6 6 32.39761 0.73970 0.01330 9 9 7 1 -0.10904 -0.00389 -0.00007 9 9 7 2 -0.38396 -0.01361 -0.00024 9 9 7 3 2.02881 0.07139 0.00128 9 9 7 4 0.49692 0.01362 0.00025 9 9 7 5 1.13451 0.02738 0.00049 9 9 7 6 3.31298 0.07489 0.00135 9 9 7 7 9.16720 0.20515 0.00369 9 9 8 2 2.49997 0.08597 0.00155 9 9 8 3 -2.77305 -0.09463 -0.00170 9 9 8 4 -0.32299 -0.00859 -0.00015 9 9 8 5 -5.19338 -0.12156 -0.00219 9 9 8 6 14.18401 0.31093 0.00559 9 9 8 7 2.74739 0.05963 0.00107 9 9 8 8 18.00362 0.37892 0.00682 9 9 9 1 3.10681 0.10120 0.00182 9 9 9 2 10.75223 0.34830 0.00626 9 9 9 3 2.36886 0.07615 0.00137 9 9 9 4 -0.75111 -0.01881 -0.00034 9 9 9 5 -1.49041 -0.03286 -0.00059 9 9 9 6 -8.36917 -0.17283 -0.00311 9 9 9 7 -6.03855 -0.12345 -0.00222 9 9 9 8 -10.32271 -0.20466 -0.00368 9 9 9 9 15.97168 0.29831 0.00537 10 1 1 1 -3.17006 -0.30552 -0.00550 10 2 1 1 0.51057 0.04894 0.00088 10 2 2 1 -1.71603 -0.16358 -0.00294 10 2 2 2 -4.60279 -0.43634 -0.00785 10 3 1 1 0.32493 0.03091 0.00056 10 3 2 2 3.46617 0.32610 0.00587 10 3 3 1 0.45389 0.04261 0.00077 10 3 3 2 1.42322 0.13288 0.00239 10 3 3 3 3.79697 0.35183 0.00633 10 4 1 1 -1.09030 -0.08080 -0.00145 10 4 2 2 1.72355 0.12633 0.00227 10 4 3 3 1.28358 0.09266 0.00167 10 4 4 2 0.05777 0.00327 0.00006 10 4 4 3 -0.19735 -0.01110 -0.00020 10 4 4 4 8.59377 0.37655 0.00677 10 5 1 1 -2.48605 -0.16219 -0.00292 10 5 2 2 -9.51285 -0.61382 -0.01104 10 5 3 3 2.19011 0.13919 0.00250 10 5 4 4 -0.78991 -0.03047 -0.00055 10 5 5 1 0.50210 0.02217 0.00040 10 5 5 2 2.46905 0.10844 0.00195 10 5 5 3 -0.68781 -0.02998 -0.00054 10 5 5 4 0.47083 0.01599 0.00029 10 5 5 5 1.23697 0.03698 0.00067 10 6 1 1 -41.48205 -2.53465 -0.04559 10 6 2 2 0.13567 0.00820 0.00015 10 6 3 3 2.60180 0.15486 0.00279 10 6 4 4 0.24691 0.00892 0.00016 10 6 5 5 -0.43124 -0.01207 -0.00022 10 6 6 1 -1.14658 -0.04442 -0.00080 10 6 6 2 0.74798 0.02882 0.00052 10 6 6 3 1.83861 0.07030 0.00126 10 6 6 4 0.13206 0.00393 0.00007 10 6 6 5 1.10540 0.02899 0.00052 10 6 6 6 18.35206 0.45072 0.00811 10 7 1 1 -3.56492 -0.21565 -0.00388 10 7 2 2 33.49658 2.00410 0.03605 10 7 3 3 24.56311 1.44744 0.02603 10 7 4 4 -1.97060 -0.07048 -0.00127 10 7 5 5 -1.95937 -0.05431 -0.00098 10 7 6 6 -0.30141 -0.00733 -0.00013 10 7 7 1 -0.81974 -0.03112 -0.00056 10 7 7 2 -1.42258 -0.05372 -0.00097 10 7 7 3 0.13071 0.00490 0.00009 10 7 7 4 -1.96046 -0.05724 -0.00103 10 7 7 5 3.31769 0.08527 0.00153 10 7 7 6 -0.80609 -0.01940 -0.00035 10 7 7 7 -23.15250 -0.55177 -0.00992 10 8 1 1 -26.39134 -1.54825 -0.02785 10 8 2 2 -9.16327 -0.53168 -0.00956 10 8 3 3 -3.13417 -0.17911 -0.00322 10 8 4 4 -0.73085 -0.02535 -0.00046 10 8 5 5 0.23490 0.00631 0.00011 10 8 6 6 10.05861 0.23718 0.00427 10 8 7 7 5.57374 0.12882 0.00232 10 8 8 1 0.43523 0.01554 0.00028 10 8 8 2 0.17350 0.00616 0.00011 10 8 8 3 1.19029 0.04195 0.00075 10 8 8 5 -1.70199 -0.04114 -0.00074 10 8 8 6 7.32532 0.16584 0.00298 10 8 8 7 -3.35647 -0.07523 -0.00135 10 8 8 8 5.51142 0.11980 0.00215 10 9 1 1 17.93471 0.99115 0.01783 10 9 2 2 14.16228 0.77409 0.01392 10 9 3 3 13.34151 0.71823 0.01292 10 9 4 4 0.29492 0.00964 0.00017 10 9 5 5 -7.50646 -0.19009 -0.00342 10 9 6 6 -8.23031 -0.18282 -0.00329 10 9 7 7 -0.34158 -0.00744 -0.00013 10 9 8 8 -5.47219 -0.11205 -0.00202 10 9 9 1 0.28662 0.00908 0.00016 10 9 9 2 -1.15897 -0.03652 -0.00066 10 9 9 3 0.88296 0.02762 0.00050 10 9 9 4 0.48535 0.01183 0.00021 10 9 9 5 0.21415 0.00459 0.00008 10 9 9 6 3.40842 0.06848 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0.00021 27 22 11 11 -0.46196 -0.00339 -0.00006 27 22 12 12 4.90607 0.02997 0.00054 27 22 13 13 6.13817 0.02658 0.00048 27 22 14 14 -9.41011 -0.03340 -0.00060 27 22 15 15 2.21138 0.00511 0.00009 27 22 16 16 -11.58651 -0.00524 -0.00009 27 22 17 17 -0.81985 -0.02232 -0.00040 27 22 18 18 -2.84832 -0.07617 -0.00137 27 22 19 19 1.49640 0.01862 0.00033 27 22 20 20 3.07653 0.03396 0.00061 27 22 21 21 1.18219 0.01232 0.00022 27 22 22 17 -0.80597 -0.01302 -0.00023 27 22 22 18 0.13498 0.00216 0.00004 27 22 22 19 -1.30909 -0.01430 -0.00026 27 22 22 20 -2.91099 -0.02995 -0.00054 27 22 22 21 2.31513 0.02315 0.00042 27 22 22 22 -5.50273 -0.05277 -0.00095 27 23 1 1 8.58365 0.22504 0.00405 27 23 2 2 -6.10217 -0.15823 -0.00285 27 23 3 3 -14.65072 -0.37416 -0.00673 27 23 4 4 -13.85669 -0.21479 -0.00386 27 23 5 5 8.16677 0.09811 0.00176 27 23 6 6 2.29690 0.02420 0.00044 27 23 7 7 -5.29344 -0.05467 -0.00098 27 23 8 8 2.61141 0.02537 0.00046 27 23 9 9 5.86573 0.05056 0.00091 27 23 10 10 2.63852 0.02153 0.00039 27 23 11 11 -1.19807 -0.00838 -0.00015 27 23 12 12 -2.52979 -0.01473 -0.00027 27 23 13 13 15.44842 0.06379 0.00115 27 23 14 14 -2.94308 -0.00996 -0.00018 27 23 15 15 6.13192 0.01351 0.00024 27 23 16 16 5.48907 0.00237 0.00004 27 23 17 17 -7.23594 -0.18790 -0.00338 27 23 18 18 -14.84781 -0.37866 -0.00681 27 23 19 19 7.57482 0.08986 0.00162 27 23 20 20 -4.69398 -0.04942 -0.00089 27 23 21 21 2.71589 0.02700 0.00049 27 23 22 22 5.75269 0.05261 0.00095 27 23 23 17 0.63944 0.00940 0.00017 27 23 23 18 0.30901 0.00450 0.00008 27 23 23 19 1.17948 0.01172 0.00021 27 23 23 20 -4.21716 -0.03946 -0.00071 27 23 23 21 11.54919 0.10501 0.00189 27 23 23 22 0.77838 0.00679 0.00012 27 23 23 23 6.85293 0.05699 0.00103 27 24 1 1 6.53955 0.16387 0.00295 27 24 2 2 -0.86963 -0.02155 -0.00039 27 24 3 3 -7.11778 -0.17374 -0.00312 27 24 4 4 9.17252 0.13590 0.00244 27 24 5 5 2.43860 0.02800 0.00050 27 24 6 6 2.53948 0.02558 0.00046 27 24 7 7 -3.16910 -0.03129 -0.00056 27 24 8 8 0.96462 0.00896 0.00016 27 24 9 9 0.37045 0.00305 0.00005 27 24 10 10 -1.60249 -0.01250 -0.00022 27 24 11 11 2.67589 0.01790 0.00032 27 24 12 12 1.36835 0.00762 0.00014 27 24 13 13 8.09571 0.03195 0.00057 27 24 14 14 -8.52201 -0.02757 -0.00050 27 24 15 15 2.48380 0.00523 0.00009 27 24 16 16 -7.85716 -0.00324 -0.00006 27 24 17 17 -1.34119 -0.03329 -0.00060 27 24 18 18 -7.32245 -0.17849 -0.00321 27 24 19 19 2.05593 0.02331 0.00042 27 24 20 20 -5.69876 -0.05734 -0.00103 27 24 21 21 2.14874 0.02041 0.00037 27 24 22 22 -2.98436 -0.02609 -0.00047 27 24 23 23 2.32942 0.01852 0.00033 27 24 24 17 -0.18321 -0.00246 -0.00004 27 24 24 18 -0.47032 -0.00626 -0.00011 27 24 24 21 4.93507 0.04099 0.00074 27 24 24 22 5.15338 0.04106 0.00074 27 24 24 23 3.31269 0.02517 0.00045 27 24 24 24 -2.69351 -0.01956 -0.00035 27 25 1 1 -2.06535 -0.04369 -0.00079 27 25 2 2 -81.72596 -1.70983 -0.03075 27 25 3 3 -85.90213 -1.77009 -0.03184 27 25 4 4 -0.17076 -0.00214 -0.00004 27 25 5 5 44.95190 0.43572 0.00784 27 25 6 6 3.91133 0.03326 0.00060 27 25 7 7 20.41546 0.17013 0.00306 27 25 8 8 9.63836 0.07554 0.00136 27 25 9 9 26.93695 0.18735 0.00337 27 25 10 10 4.73901 0.03120 0.00056 27 25 11 11 4.11189 0.02322 0.00042 27 25 12 12 4.35098 0.02045 0.00037 27 25 13 13 30.65549 0.10214 0.00184 27 25 14 14 97.56206 0.26645 0.00479 27 25 15 15 9.10569 0.01619 0.00029 27 25 16 16 75.02071 0.02612 0.00047 27 25 17 17 -89.63940 -1.87809 -0.03378 27 25 18 18 -85.31717 -1.75556 -0.03158 27 25 19 19 45.97856 0.44010 0.00792 27 25 21 21 19.92788 0.15982 0.00287 27 25 22 22 4.11601 0.03037 0.00055 27 25 23 23 14.07131 0.09442 0.00170 27 25 24 24 6.55993 0.04021 0.00072 27 25 25 17 6.35149 0.06076 0.00109 27 25 25 18 2.19909 0.02085 0.00038 27 25 25 19 -6.41387 -0.04147 -0.00075 27 25 25 20 -9.60442 -0.05851 -0.00105 27 25 25 21 10.50216 0.06216 0.00112 27 25 25 22 -2.49566 -0.01417 -0.00025 27 25 25 23 6.84471 0.03706 0.00067 27 25 25 24 -2.63127 -0.01362 -0.00024 27 25 25 25 113.70114 0.49670 0.00893 27 26 1 1 -0.25387 -0.00460 -0.00008 27 26 2 2 25.31992 0.45399 0.00817 27 26 3 3 26.67076 0.47100 0.00847 27 26 4 4 -25.37893 -0.27203 -0.00489 27 26 5 5 -11.69636 -0.09716 -0.00175 27 26 6 6 -0.89862 -0.00655 -0.00012 27 26 7 7 -6.53092 -0.04664 -0.00084 27 26 8 8 -3.39496 -0.02280 -0.00041 27 26 9 9 -8.32962 -0.04965 -0.00089 27 26 10 10 3.00751 0.01697 0.00031 27 26 11 11 1.69238 0.00819 0.00015 27 26 12 12 2.85752 0.01151 0.00021 27 26 13 13 -9.60469 -0.02743 -0.00049 27 26 14 14 -23.57696 -0.05518 -0.00099 27 26 15 15 -3.74285 -0.00570 -0.00010 27 26 16 16 -9.83254 -0.00293 -0.00005 27 26 17 17 27.84399 0.49997 0.00899 27 26 18 18 26.53200 0.46789 0.00842 27 26 19 19 -12.01900 -0.09860 -0.00177 27 26 20 20 2.15894 0.01572 0.00028 27 26 21 21 -9.06497 -0.06231 -0.00112 27 26 22 22 4.71032 0.02979 0.00054 27 26 23 23 -2.97608 -0.01712 -0.00031 27 26 24 24 1.92065 0.01009 0.00018 27 26 25 25 -31.05768 -0.11628 -0.00209 27 26 26 20 -0.78050 -0.00349 -0.00006 27 26 26 21 5.85665 0.02546 0.00046 27 26 26 22 -2.46665 -0.01029 -0.00019 27 26 26 23 1.85183 0.00736 0.00013 27 26 26 24 -1.72927 -0.00657 -0.00012 27 26 26 25 11.77788 0.03779 0.00068 27 26 26 26 1.10895 0.00305 0.00005 27 27 1 1 -4.12484 -0.05173 -0.00093 27 27 2 1 -10.57784 -0.13194 -0.00237 27 27 2 2 -36.36544 -0.45109 -0.00811 27 27 3 1 0.49943 0.00618 0.00011 27 27 3 2 1.10272 0.01357 0.00024 27 27 3 3 -38.93057 -0.47562 -0.00855 27 27 4 4 -22.32747 -0.16557 -0.00298 27 27 5 2 0.44123 0.00373 0.00007 27 27 5 4 0.86314 0.00563 0.00010 27 27 5 5 19.13930 0.10999 0.00198 27 27 6 3 0.92853 0.00729 0.00013 27 27 6 5 1.09263 0.00588 0.00011 27 27 6 6 0.66968 0.00338 0.00006 27 27 7 2 -0.48361 -0.00379 -0.00007 27 27 7 3 0.66312 0.00515 0.00009 27 27 7 4 2.16498 0.01310 0.00024 27 27 7 5 2.48894 0.01326 0.00024 27 27 7 6 -2.01918 -0.01008 -0.00018 27 27 7 7 6.94407 0.03431 0.00062 27 27 8 3 -1.53714 -0.01158 -0.00021 27 27 8 5 -5.00381 -0.02586 -0.00047 27 27 8 6 -3.39506 -0.01643 -0.00030 27 27 8 8 4.13136 0.01920 0.00035 27 27 9 2 0.36999 0.00265 0.00005 27 27 9 4 -1.39076 -0.00769 -0.00014 27 27 9 6 4.94328 0.02254 0.00041 27 27 9 7 -3.39696 -0.01533 -0.00028 27 27 9 9 13.05335 0.05383 0.00097 27 27 10 3 -0.63085 -0.00436 -0.00008 27 27 10 6 0.92518 0.00410 0.00007 27 27 10 7 -1.43858 -0.00632 -0.00011 27 27 10 9 -2.06669 -0.00829 -0.00015 27 27 10 10 -4.92820 -0.01924 -0.00035 27 27 11 4 1.25446 0.00625 0.00011 27 27 11 5 -0.77277 -0.00339 -0.00006 27 27 11 6 -1.45516 -0.00598 -0.00011 27 27 11 7 4.22283 0.01718 0.00031 27 27 11 9 -1.00978 -0.00375 -0.00007 27 27 11 10 -1.37158 -0.00496 -0.00009 27 27 11 11 -3.58633 -0.01201 -0.00022 27 27 12 3 0.53743 0.00314 0.00006 27 27 12 4 -2.49482 -0.01134 -0.00020 27 27 12 5 1.46400 0.00586 0.00011 27 27 12 6 -0.57680 -0.00216 -0.00004 27 27 12 7 2.83713 0.01053 0.00019 27 27 12 8 1.04617 0.00376 0.00007 27 27 12 9 0.76774 0.00260 0.00005 27 27 12 10 -2.38628 -0.00787 -0.00014 27 27 13 4 -0.66041 -0.00253 -0.00005 27 27 13 5 -2.23204 -0.00752 -0.00014 27 27 13 6 -6.97867 -0.02202 -0.00040 27 27 13 7 1.16529 0.00364 0.00007 27 27 13 8 3.63667 0.01102 0.00020 27 27 13 9 -14.12673 -0.04032 -0.00073 27 27 13 10 4.07262 0.01131 0.00020 27 27 13 11 -0.87188 -0.00224 -0.00004 27 27 13 13 14.93491 0.02950 0.00053 27 27 14 2 -0.51058 -0.00229 -0.00004 27 27 14 4 -1.49813 -0.00519 -0.00009 27 27 14 5 2.71903 0.00829 0.00015 27 27 14 6 -3.66784 -0.01048 -0.00019 27 27 14 7 4.61141 0.01304 0.00023 27 27 14 8 -5.45882 -0.01497 -0.00027 27 27 14 9 -20.95200 -0.05414 -0.00097 27 27 14 10 4.03939 0.01016 0.00018 27 27 14 11 3.93445 0.00916 0.00016 27 27 14 12 -1.93020 -0.00410 -0.00007 27 27 14 13 16.70317 0.02987 0.00054 27 27 14 14 47.32330 0.07663 0.00138 27 27 15 5 -2.14690 -0.00528 -0.00010 27 27 15 6 -3.88760 -0.00896 -0.00016 27 27 15 8 2.58884 0.00573 0.00010 27 27 15 9 -8.05917 -0.01680 -0.00030 27 27 15 10 1.55761 0.00316 0.00006 27 27 15 13 11.23118 0.01621 0.00029 27 27 15 14 8.24706 0.01078 0.00019 27 27 15 15 8.35668 0.00881 0.00016 27 27 16 6 -3.36455 -0.00343 -0.00006 27 27 16 7 3.25805 0.00329 0.00006 27 27 16 8 -6.52267 -0.00639 -0.00011 27 27 16 9 -20.84032 -0.01923 -0.00035 27 27 16 10 4.29436 0.00385 0.00007 27 27 16 11 2.54163 0.00211 0.00004 27 27 16 13 18.60187 0.01188 0.00021 27 27 16 14 32.66565 0.01889 0.00034 27 27 16 15 10.64068 0.00496 0.00009 27 27 16 16 48.16273 0.00994 0.00018 27 27 17 17 -39.50140 -0.49069 -0.00883 27 27 18 17 1.15963 0.01428 0.00026 27 27 18 18 -38.76081 -0.47288 -0.00851 27 27 19 17 0.52040 0.00437 0.00008 27 27 19 19 19.81505 0.11245 0.00202 27 27 20 17 0.36260 0.00287 0.00005 27 27 20 18 -1.00211 -0.00786 -0.00014 27 27 20 19 -2.79829 -0.01496 -0.00027 27 27 21 17 0.35209 0.00271 0.00005 27 27 21 18 0.30628 0.00233 0.00004 27 27 21 21 10.75443 0.05114 0.00092 27 27 22 20 -2.75661 -0.01294 -0.00023 27 27 22 22 -0.99304 -0.00434 -0.00008 27 27 23 18 1.00140 0.00698 0.00013 27 27 23 19 4.34790 0.02066 0.00037 27 27 23 20 -2.28028 -0.01021 -0.00018 27 27 23 21 2.67826 0.01165 0.00021 27 27 23 22 4.81019 0.02007 0.00036 27 27 23 23 6.74831 0.02685 0.00048 27 27 24 17 -0.36519 -0.00245 -0.00004 27 27 24 18 0.98817 0.00658 0.00012 27 27 24 19 3.31577 0.01506 0.00027 27 27 24 20 -0.73915 -0.00316 -0.00006 27 27 24 22 3.26452 0.01302 0.00023 27 27 24 23 5.71726 0.02174 0.00039 27 27 25 17 0.39669 0.00225 0.00004 27 27 25 19 -2.76776 -0.01061 -0.00019 27 27 25 20 -3.66160 -0.01322 -0.00024 27 27 25 21 8.56603 0.03006 0.00054 27 27 25 23 4.57935 0.01470 0.00026 27 27 25 25 49.37363 0.12788 0.00230 27 27 26 21 -6.80799 -0.02048 -0.00037 27 27 26 22 -5.04012 -0.01454 -0.00026 27 27 26 23 1.24137 0.00342 0.00006 27 27 26 24 -2.22489 -0.00585 -0.00011 27 27 26 25 -14.73956 -0.03272 -0.00059 27 27 26 26 12.11057 0.02304 0.00041 27 27 27 20 -3.84929 -0.00824 -0.00015 27 27 27 21 5.89241 0.01226 0.00022 27 27 27 22 -4.28921 -0.00856 -0.00015 27 27 27 23 7.53013 0.01433 0.00026 27 27 27 25 21.03008 0.03229 0.00058 27 27 27 26 -6.08832 -0.00801 -0.00014 27 27 27 27 18.28440 0.01665 0.00030 Num. of 4th derivatives larger than 0.371D-04: 4699 over 27405 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 27, 1, 27,***,***, 0,519, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.278042D-07 / 2, 2, 0.540811D-06 / 3, 3, 0.725178D-06 / 4, 4, 0.171058D-05 / 5, 5, 0.236102D-05 / 6, 6, 0.254596D-05 / 7, 7, 0.437649D-05 / 8, 8, 0.506496D-05 / 9, 9, 0.731261D-05 / 10,10, 0.861787D-05 / 11,11, 0.993895D-05 / 12,12, 0.103264D-04 / 13,13, 0.110940D-04 / 14,14, 0.124875D-04 / 15,15, 0.140877D-04 / 16,16, 0.147514D-04 / 17,17, 0.159271D-04 / 18,18, 0.165472D-04 / 19,19, 0.165786D-04 / 20,20, 0.210121D-04 / 21,21, 0.215471D-04 / 22,22, 0.358736D-04 / 23,23, 0.971021D-04 / 24,24, 0.973760D-04 / 25,25, 0.100382D-03 / 26,26, 0.100671D-03 / 27,27, 0.102619D-03 / 1, 1, 1, 0.113671D-09 / 1, 2, 2, -.683033D-09 / 1, 1, 3, -.613605D-09 / 2, 2, 3, 0.934951D-09 / 3, 3, 3, 0.636286D-09 / 1, 1, 4, 0.783392D-09 / 2, 2, 4, -.408536D-09 / 1, 3, 4, 0.116651D-08 / 3, 3, 4, 0.224556D-08 / 1, 4, 4, 0.107404D-08 / 3, 4, 4, -.864406D-09 / 4, 4, 4, 0.107970D-08 / 1, 2, 5, -.150534D-08 / 2, 3, 5, -.269458D-08 / 1, 5, 5, 0.247665D-09 / 3, 5, 5, 0.104206D-08 / 4, 5, 5, -.831472D-09 / 1, 1, 6, 0.137189D-08 / 2, 2, 6, 0.944757D-09 / 1, 3, 6, 0.504851D-09 / 3, 3, 6, -.146067D-08 / 1, 4, 6, -.100628D-08 / 4, 4, 6, 0.249690D-09 / 2, 5, 6, -.165403D-08 / 1, 6, 6, -.803323D-09 / 3, 6, 6, 0.736632D-08 / 4, 6, 6, -.278165D-08 / 6, 6, 6, -.159748D-08 / 1, 2, 7, 0.687426D-09 / 1, 5, 7, 0.623758D-09 / 3, 5, 7, 0.258105D-08 / 4, 5, 7, -.484933D-08 / 5, 6, 7, 0.387942D-08 / 1, 7, 7, 0.379583D-08 / 3, 7, 7, 0.528036D-08 / 4, 7, 7, 0.180497D-08 / 6, 7, 7, -.612720D-08 / 1, 1, 8, 0.419470D-08 / 2, 2, 8, 0.204555D-08 / 1, 3, 8, 0.239302D-08 / 3, 3, 8, 0.293348D-08 / 1, 4, 8, -.624939D-08 / 3, 4, 8, -.922626D-08 / 4, 4, 8, 0.548084D-08 / 2, 5, 8, -.179258D-08 / 5, 5, 8, -.830463D-08 / 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1,13,16,16, -.254212D-09 / 3,13,16,16, -.304406D-09 / 4,13,16,16, -.748319D-09 / 6,13,16,16, -.685519D-09 / 8,13,16,16, -.636263D-10 / 9,13,16,16, -.123906D-09 / 11,13,16,16, -.103145D-09 / 13,13,16,16, 0.358768D-09 / 2,14,16,16, 0.333503D-10 / 5,14,16,16, 0.147645D-09 / 7,14,16,16, -.445816D-09 / 10,14,16,16, 0.807396D-09 / 12,14,16,16, 0.130732D-08 / 14,14,16,16, 0.325547D-09 / 1,15,16,16, -.376847D-09 / 3,15,16,16, 0.590308D-09 / 4,15,16,16, -.151553D-08 / 6,15,16,16, 0.145336D-08 / 8,15,16,16, 0.214257D-09 / 9,15,16,16, -.464373D-10 / 11,15,16,16, 0.239457D-09 / 13,15,16,16, -.430453D-09 / 15,15,16,16, 0.141355D-08 / 2,16,16,16, 0.202164D-09 / 5,16,16,16, -.440240D-09 / 7,16,16,16, -.147180D-09 / 10,16,16,16, 0.123028D-09 / 12,16,16,16, 0.156909D-09 / 14,16,16,16, -.917015D-11 / 16,16,16,16, 0.526056D-09 / 1, 1,17,17, 0.448026D-10 / 2, 2,17,17, 0.464292D-10 / 3, 3,17,17, 0.544270D-10 / 1, 4,17,17, 0.372191D-09 / 3, 4,17,17, -.597069D-10 / 4, 4,17,17, 0.701976D-09 / 2, 5,17,17, 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3,13,17,17, -.178760D-09 / 4,13,17,17, -.859707D-09 / 6,13,17,17, -.436626D-09 / 8,13,17,17, -.304096D-10 / 9,13,17,17, -.406082D-10 / 11,13,17,17, -.201272D-10 / 13,13,17,17, 0.277610D-09 / 2,14,17,17, -.408964D-10 / 5,14,17,17, 0.399039D-09 / 7,14,17,17, -.218252D-09 / 10,14,17,17, 0.649394D-09 / 12,14,17,17, 0.136765D-08 / 14,14,17,17, 0.466260D-09 / 1,15,17,17, -.300053D-09 / 3,15,17,17, 0.304712D-09 / 4,15,17,17, -.116500D-08 / 6,15,17,17, 0.776691D-09 / 8,15,17,17, -.153145D-09 / 9,15,17,17, -.389894D-09 / 11,15,17,17, 0.348639D-09 / 13,15,17,17, 0.326476D-10 / 15,15,17,17, 0.727958D-09 / 2,16,17,17, 0.437083D-09 / 5,16,17,17, -.123363D-08 / 7,16,17,17, 0.157450D-09 / 10,16,17,17, -.127742D-08 / 12,16,17,17, -.177327D-08 / 14,16,17,17, -.118018D-08 / 16,16,17,17, 0.239014D-08 / 1,17,17,17, 0.821766D-10 / 3,17,17,17, -.159853D-09 / 4,17,17,17, 0.385194D-09 / 6,17,17,17, -.411572D-09 / 8,17,17,17, 0.418113D-09 / 9,17,17,17, 0.577491D-09 / 11,17,17,17, -.497771D-09 / 13,17,17,17, 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4,28, 3, 0.389441D-01 / 5,28, 2, -.248165D+00 / 6,28, 1, -.122584D+00 / 6,28, 3, 0.116898D+00 / 6,28, 4, 0.447173D-01 / 7,28, 2, 0.926469D-02 / 7,28, 5, -.108528D+00 / 8,28, 1, 0.831662D+00 / 8,28, 3, 0.130536D+00 / 8,28, 4, 0.193238D+00 / 8,28, 6, -.171305D+00 / 9,28, 1, 0.491109D-01 / 9,28, 3, 0.271486D+00 / 9,28, 4, 0.186381D+00 / 9,28, 6, 0.493248D+00 / 9,28, 8, -.820642D-01 / 10,28, 2, -.243460D+00 / 10,28, 5, 0.135644D+00 / 10,28, 7, 0.114097D+00 / 11,28, 1, 0.100865D+00 / 11,28, 3, -.195745D+00 / 11,28, 4, -.131999D+00 / 11,28, 6, -.462202D+00 / 11,28, 8, 0.186643D-01 / 11,28, 9, -.888597D-01 / 12,28, 2, 0.110891D+00 / 12,28, 5, -.334542D-01 / 12,28, 7, -.174760D+00 / 12,28,10, 0.220519D-01 / 13,28, 1, 0.176822D-01 / 13,28, 3, -.388723D-01 / 13,28, 4, -.651361D-01 / 13,28, 6, -.181830D+00 / 13,28, 8, -.161110D+00 / 13,28, 9, -.366666D+00 / 13,28,11, 0.234465D+00 / 14,28, 2, 0.139723D-01 / 14,28, 5, -.507745D-01 / 14,28, 7, -.928983D-01 / 14,28,10, -.393106D-01 / 14,28,12, 0.409095D-01 / 15,28, 1, 0.178462D-01 / 15,28, 3, 0.242329D-01 / 15,28, 4, 0.106120D-02 / 15,28, 6, 0.420089D-01 / 15,28, 8, -.264152D+00 / 15,28, 9, 0.692598D-01 / 15,28,11, -.968061D-01 / 15,28,13, 0.167597D-02 / 16,28, 2, 0.583497D-01 / 16,28, 5, -.107247D+00 / 16,28, 7, 0.510790D+00 / 16,28,10, -.417872D-02 / 16,28,12, 0.109317D+00 / 16,28,14, 0.539373D-01 / 17,28, 1, -.708375D-01 / 17,28, 3, -.768334D-01 / 17,28, 4, 0.290579D+00 / 17,28, 6, 0.303473D-01 / 17,28, 8, -.661682D-02 / 17,28, 9, -.147855D+00 / 17,28,11, 0.162578D+00 / 17,28,13, -.492447D+00 / 17,28,15, -.440624D-01 / 18,28, 2, -.402271D-01 / 18,28, 5, 0.594873D-01 / 18,28, 7, 0.171521D+00 / 18,28,10, 0.670026D-01 / 18,28,12, -.388261D-02 / 18,28,14, 0.229025D-01 / 18,28,16, 0.113236D+00 / 19,28, 3, -.650441D-01 / 19,28, 4, -.355626D-01 / 19,28, 6, -.174537D-02 / 19,28, 8, 0.207402D-01 / 19,28, 9, -.137495D+00 / 19,28,11, 0.102800D+00 / 19,28,13, 0.127830D+00 / 19,28,15, -.166014D-01 / 19,28,17, 0.184248D+00 / 20,28, 2, 0.121963D-01 / 20,28, 5, -.535519D-01 / 20,28, 7, 0.131103D+00 / 20,28,10, -.269231D+00 / 20,28,12, -.417398D+00 / 20,28,14, -.213320D+00 / 20,28,16, 0.103165D+00 / 20,28,18, 0.179077D+00 / 21,28, 1, -.632449D-01 / 21,28, 3, 0.750459D-01 / 21,28, 4, -.188802D+00 / 21,28, 6, 0.203012D+00 / 21,28, 8, -.652041D-01 / 21,28, 9, -.797680D-01 / 21,28,11, 0.947766D-01 / 21,28,13, 0.451224D-01 / 21,28,15, 0.369505D+00 / 21,28,17, -.273168D+00 / 21,28,19, -.183926D+00 / 22,28, 1, 0.330823D+00 / 22,28, 3, 0.251478D+00 / 22,28, 4, -.666364D+00 / 22,28, 6, 0.270007D+00 / 22,28, 8, 0.106977D+00 / 22,28, 9, -.721445D-01 / 22,28,13, -.361491D+00 / 22,28,15, -.377921D+00 / 22,28,17, 0.281569D-01 / 22,28,19, 0.781002D-01 / 22,28,21, 0.659397D-02 / 23,28, 2, 0.128981D-01 / 23,28, 5, 0.218921D-02 / 23,28, 7, -.146203D+00 / 23,28,10, 0.372779D+00 / 23,28,12, 0.599382D+00 / 23,28,14, 0.277651D+00 / 23,28,16, 0.227746D+00 / 23,28,18, -.181751D+00 / 23,28,20, -.359118D-02 / 24,28, 1, 0.456731D-01 / 24,28, 3, -.106960D+00 / 24,28, 4, 0.231763D+00 / 24,28, 6, -.272285D+00 / 24,28, 8, -.224275D-02 / 24,28, 9, 0.377175D-01 / 24,28,11, -.830869D-01 / 24,28,13, 0.816199D-01 / 24,28,15, -.596812D+00 / 24,28,17, 0.897819D-01 / 24,28,19, 0.389703D+00 / 24,28,21, -.413900D-02 / 24,28,22, 0.119411D-01 / 25,28, 1, -.146981D-01 / 25,28, 3, -.283252D-01 / 25,28, 4, 0.134258D-01 / 25,28, 6, -.219815D-01 / 25,28, 8, -.126885D+00 / 25,28, 9, -.169311D+00 / 25,28,11, 0.145132D+00 / 25,28,13, 0.164302D-01 / 25,28,15, -.448639D-01 / 25,28,17, -.615303D+00 / 25,28,19, 0.464384D+00 / 25,28,21, 0.840741D-01 / 25,28,22, -.367279D-01 / 25,28,24, 0.497753D-02 / 26,28, 2, 0.449826D-01 / 26,28, 5, -.132216D+00 / 26,28, 7, -.491591D-01 / 26,28,10, -.710540D-02 / 26,28,12, 0.265730D-01 / 26,28,14, -.478861D-01 / 26,28,16, 0.763005D+00 / 26,28,18, 0.157004D+00 / 26,28,20, 0.570382D-01 / 26,28,23, 0.455067D-02 / 27,28, 1, 0.576920D-01 / 27,28, 3, 0.370816D-01 / 27,28, 4, 0.278119D-01 / 27,28, 6, -.530927D-01 / 27,28, 8, -.662952D-01 / 27,28,11, -.457165D-01 / 27,28,13, 0.307550D+00 / 27,28,15, -.508085D+00 / 27,28,17, -.320832D+00 / 27,28,19, -.703948D+00 / 27,28,21, -.498053D-02 / 27,28,22, -.415213D-01 / 27,28,24, -.259840D-02 / 27,28,25, 0.279803D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -2.02219 0.29602 -0.20558 -0.00000 0.00000 -1.86043 Q( 2) 0.13849 0.00520 -0.70973 -0.00000 0.00000 0.92595 Q( 3) 3.80457 0.96672 1.53477 0.00000 0.00000 2.81209 Q( 4) 0.18794 -0.90002 4.38260 -0.00000 0.00000 4.42583 Q( 5) -0.12884 -0.34965 0.80107 0.00000 -0.00000 -2.84526 Q( 6) 0.83966 -2.57526 -1.86186 -0.00000 0.00000 -0.57488 Q( 7) 1.27253 -1.21174 -1.17639 -0.00000 0.00000 -0.85811 Q( 8) -3.02199 1.37044 -0.29862 -0.00000 -0.00000 -1.70892 Q( 9) 1.85098 -0.01247 1.95030 0.00000 0.00000 4.27819 Q( 10) 9.83507 -2.91594 13.97159 0.00000 0.00000 4.92303 Q( 11) 8.11784 2.73258 6.96901 -0.00000 -0.00000 -1.06012 Q( 12) -1.19637 -4.55303 9.28487 -0.00000 0.00000 11.10005 Q( 13) 2.25224 2.17340 12.51965 -0.00000 -0.00000 17.43400 Q( 14) -0.55802 -1.57558 -3.41120 0.00000 0.00000 -1.37482 Q( 15) -0.33862 -0.76704 -36.73631 0.00000 -0.00000 -36.84590 Q( 16) -4.63202 0.01560 14.53935 -0.00000 0.00000 10.40714 Q( 17) -0.00000 0.00000 -0.00000 0.67918 -1.77566 -0.00000 Q( 18) 0.00000 -0.00000 -0.00000 0.00234 0.01305 -0.00000 Q( 19) -0.00000 -0.00000 -0.00000 0.13668 -0.63805 0.00000 Q( 20) -0.00000 0.00000 0.00000 -0.12753 1.62052 0.00000 Q( 21) 0.00000 -0.00000 0.00000 0.08325 -0.69998 0.00000 Q( 22) 0.00000 -0.00000 0.00000 0.77647 -1.14433 -0.00000 Q( 23) 0.00000 -0.00000 0.00000 -2.99914 -1.39719 0.00000 Q( 24) 0.00000 0.00000 0.00000 5.41792 3.26225 -0.00000 Q( 25) -0.00000 -0.00000 0.00000 2.80889 -2.24086 0.00000 Q( 26) 0.00000 0.00000 0.00000 8.61997 1.10348 0.00000 Q( 27) 0.00000 -0.00000 -0.00000 -5.61320 4.03263 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(z) C(y) Q( 1) -0.00103 0.00003 0.00004 Q( 2) 0.00107 -0.00002 -0.00003 Q( 3) -0.00023 0.00002 0.00002 Q( 4) -0.00014 0.00006 0.00006 Q( 5) 0.00205 -0.00005 -0.00007 Q( 6) 0.00170 -0.00003 -0.00004 Q( 7) -0.00025 0.00003 0.00004 Q( 8) 0.00077 -0.00001 -0.00002 Q( 9) 0.00282 -0.00003 -0.00004 Q( 10) 0.00198 -0.00000 -0.00002 Q( 11) 0.00022 0.00005 0.00009 Q( 12) 0.00224 -0.00002 -0.00003 Q( 13) -0.00163 0.00013 0.00014 Q( 14) 0.00371 -0.00010 -0.00013 Q( 15) 0.00007 0.00002 0.00000 Q( 16) 0.00928 -0.00029 -0.00038 Q( 17) 0.00136 -0.00003 -0.00003 Q( 18) -0.00039 0.00002 0.00003 Q( 19) 0.00129 -0.00003 -0.00005 Q( 20) 0.00055 -0.00001 -0.00002 Q( 21) -0.00062 0.00003 0.00005 Q( 22) 0.00065 -0.00001 -0.00003 Q( 23) -0.00257 0.00011 0.00014 Q( 24) -0.00104 0.00007 0.00005 Q( 25) 0.00679 -0.00015 -0.00022 Q( 26) -0.00025 -0.00001 -0.00000 Q( 27) -0.00466 0.00012 0.00017 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(z) C(y) Q( 1) -30.94211 0.83336 1.11150 Q( 2) 32.11952 -0.55024 -0.75757 Q( 3) -6.93101 0.55727 0.60268 Q( 4) -4.30125 1.84393 1.76914 Q( 5) 61.34041 -1.57000 -2.17387 Q( 6) 51.11256 -0.85953 -1.20942 Q( 7) -7.59898 0.77889 1.14361 Q( 8) 23.22101 -0.42121 -0.68578 Q( 9) 84.43665 -0.92693 -1.16963 Q( 10) 59.42642 -0.10871 -0.48206 Q( 11) 6.74335 1.44044 2.55259 Q( 12) 67.00557 -0.63268 -1.00963 Q( 13) -48.89457 3.93962 4.06896 Q( 14) 111.12943 -3.12107 -3.84042 Q( 15) 2.03541 0.54017 0.03844 Q( 16) 278.34974 -8.76729 -11.48433 Q( 17) 40.81049 -0.74976 -1.01851 Q( 18) -11.76103 0.68687 0.75674 Q( 19) 38.57798 -0.98813 -1.54441 Q( 20) 16.46464 -0.33158 -0.61268 Q( 21) -18.45209 0.90717 1.43830 Q( 22) 19.37138 -0.22718 -0.84017 Q( 23) -76.99149 3.36499 4.24221 Q( 24) -31.24629 1.98153 1.60611 Q( 25) 203.57052 -4.63461 -6.57854 Q( 26) -7.35154 -0.32942 -0.11827 Q( 27) -139.77640 3.46599 4.98289 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.1591391026D-04 -0.4770870272D+00 TauP bbaa 0.3871920949D-06 0.1160772699D-01 TauP bbbb -0.1950630927D-07 -0.5847844403D-03 TauP ccaa 0.5433565223D-06 0.1628941874D-01 TauP ccbb -0.2220282653D-07 -0.6656239939D-03 TauP cccc -0.2551880087D-07 -0.7650344037D-03 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9868595558 | [2B-A-C]/[A-C] Delta : 0.0065702221 | [B-C]/[A-C] Sigma : -303.3989621023 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.5628138767D-08 0.1687273555D-03 DELTA K : 0.4216820289D-05 0.1264170919D+00 DELTA JK : -0.2439708640D-06 -0.7314062499D-02 delta J : 0.3757807248D-09 0.1126562272D-04 delta K : -0.3164274892D-07 -0.9486257476D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.300316419 0.300316419 9003.25974 b 0.034012278 0.034012301 1019.66314 c 0.032251028 0.032251005 966.86081 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5608780733D-08 0.1681470162D-03 DJK -0.2438547158D-06 -0.7310580464D-02 DK 0.4216723499D-05 0.1264141902D+00 dJ 0.3757807248D-09 0.1126562272D-04 R5 0.9948167073D-08 0.2982385459D-03 R6 -0.9679016938D-11 -0.2901696279D-06 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.5575991672D-08 0.1671640249D-03 D JK : -0.2436579814D-06 -0.7304682516D-02 D K : 0.4216559554D-05 0.1264092753D+00 d 1 : -0.3757807248D-09 -0.1126562272D-04 d 2 : -0.2607354743D-10 -0.7816652874D-06 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.300316419 0.300316419 9003.25974 b 0.034012278 0.034012238 1019.66124 c 0.032251028 0.032251068 966.86270 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.6379700217D-08 0.1912586009D-03 DJK -0.2844376616D-06 -0.8527226571D-02 DK 0.4256535525D-05 0.1276077248D+00 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.5608780733D-08 0.1681470162D-03 DJK -0.2438547158D-06 -0.7310580464D-02 DK 0.4216723499D-05 0.1264141902D+00 dJ 0.3757807248D-09 0.1126562272D-04 R5 0.9948167073D-08 0.2982385459D-03 R6 -0.9679016938D-11 -0.2901696279D-06 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.3003164 A00= 0.2884504 A0= 0.2884504 Be= 0.0340123 B00= 0.0340770 B0= 0.0340769 Ce= 0.0322510 C00= 0.0324047 C0= 0.0324047 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 9003.260 A00= 8647.526 A0= 8647.526 Be= 1019.662 B00= 1021.601 B0= 1021.600 Ce= 966.862 C00= 971.468 C0= 971.469 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa -0.5187053581D-09 -0.1555039543D+02 Phi aab 0.2615206639D-10 0.7840192266D+00 Phi aac 0.3246282430D-10 0.9732109890D+00 Phi abb -0.8550415068D-12 -0.2563349950D-01 Phi abc -0.2161691173D-11 -0.6480587101D-01 Phi acc -0.1363566133D-11 -0.4087868426D-01 Phi bbb 0.1825775547D-13 0.5473537389D-03 Phi bbc 0.3509572842D-13 0.1052143469D-02 Phi bcc 0.4485341762D-13 0.1344671632D-02 Phi ccc 0.3811093135D-13 0.1142536979D-02 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9868595558 | [2B-A-C]/[A-C] Delta : 0.0065702221 | [B-C]/[A-C] Sigma : -303.3989621023 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.2818434341D-13 0.8449453588D-03 Phi K : -0.5796384004D-09 -0.1737712208D+02 Phi JK : -0.2327585548D-11 -0.6977925927D-01 Phi KJ : 0.6323244353D-10 0.1895660967D+01 phi j : 0.4963293971D-14 0.1487958099D-03 phi k : 0.1120052310D-10 0.3357832351D+00 phi jk : -0.6127368124D-12 -0.1836938751D-01 rho : -0.1639453050D-10 mu : -0.5921276458D-14 nu : 0.5988313690D-17 lambda : 0.4371879625D-15 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.2717166992D-13 0.8145861714D-03 H K : -0.5795107872D-09 -0.1737329633D+02 H JK : -0.2266818139D-11 -0.6795749818D-01 H KJ : 0.6304507561D-10 0.1890043818D+01 h 1 : 0.4952027571D-14 0.1484580518D-03 h 2 : 0.5063367431D-15 0.1517959368D-04 h 3 : 0.1126639949D-16 0.3377581597D-06 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.019146 0.019146 0.099632 2 0.019358 0.019358 0.101852 3 0.019655 0.019655 0.104997 4 0.032382 0.032391 0.285005 5 0.041783 0.041863 0.474501 6 0.047634 0.047849 0.616707 7 0.048599 0.048846 0.641934 8 0.051674 0.052050 0.725750 9 0.058230 0.059029 0.921589 10 0.061521 0.062626 1.028694 11 0.071723 0.074266 1.398151 12 0.086180 0.092313 2.018600 13 0.121554 0.146079 4.015827 14 0.148294 0.196978 5.977016 15 0.227757 0.404280 14.098789 16 1.163161 9.362803 367.719190 17 0.019331 0.019331 0.101560 18 0.019683 0.019683 0.105293 19 0.042312 0.042400 0.486583 20 0.047680 0.047896 0.617878 21 0.050498 0.050820 0.693095 22 0.054885 0.055440 0.818750 23 0.060356 0.061344 0.990095 24 0.066069 0.067716 1.186389 25 0.092711 0.101158 2.336150 26 0.126225 0.154309 4.330381 27 0.263738 0.526340 18.905197 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.011114 -0.002918 2 0.002297 0.002745 3 0.006998 -0.041247 4 -0.014026 -0.111252 5 0.004764 0.011588 6 0.003063 0.012202 7 0.004719 0.027597 8 -0.009952 -0.001749 9 0.014355 0.000318 10 0.050884 0.001493 11 0.015736 -0.020543 12 0.004925 -0.144540 13 0.051817 -0.040117 14 -0.024282 -0.109071 15 -0.112982 0.010235 16 -0.692325 -2.759806 17 0.000000 0.000000 18 0.000000 0.000000 19 0.000000 0.000000 20 0.000000 0.000000 21 0.000000 0.000000 22 0.000000 0.000000 23 0.000000 0.000000 24 0.000000 0.000000 25 0.000000 0.000000 26 0.000000 0.000000 27 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.046641 0.055953 Y(1) (Angs) 0.068268 0.177909 Z(1) (Angs) 0.042125 0.049928 X(2) (Angs) 0.042631 0.069762 Y(2) (Angs) 0.044239 0.050975 Z(2) (Angs) 0.034247 0.035228 X(3) (Angs) 0.046641 0.055953 Y(3) (Angs) 0.068268 0.177909 Z(3) (Angs) 0.042125 0.049928 X(4) (Angs) 0.040297 0.050929 Y(4) (Angs) 0.062076 0.136037 Z(4) (Angs) 0.044362 0.054898 X(5) (Angs) 0.022107 0.044060 Y(5) (Angs) 0.015719 0.043375 Z(5) (Angs) 0.009576 0.013493 X(6) (Angs) 0.126785 0.176536 Y(6) (Angs) 0.092503 0.141773 Z(6) (Angs) 0.120636 0.124551 X(7) (Angs) 0.134482 0.148931 Y(7) (Angs) 0.130944 0.277959 Z(7) (Angs) 0.148145 0.216900 X(8) (Angs) 0.137972 0.162288 Y(8) (Angs) 0.143500 0.288979 Z(8) (Angs) 0.118455 0.157754 X(9) (Angs) 0.050411 0.111935 Y(9) (Angs) 0.083088 0.228613 Z(9) (Angs) 0.037795 0.047841 X(10) (Angs) 0.137972 0.162288 Y(10) (Angs) 0.143500 0.288979 Z(10) (Angs) 0.118455 0.157754 X(11) (Angs) 0.134482 0.148931 Y(11) (Angs) 0.130944 0.277959 Z(11) (Angs) 0.148145 0.216900 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -1.243625 -1.247273 -1.244741 Y(1) (Angs) 0.170236 0.211483 0.324770 Z(1) (Angs) 1.107371 1.112461 1.114105 X(2) (Angs) -2.275186 -2.271437 -2.228059 Y(2) (Angs) -0.086484 -0.085558 -0.083009 Z(2) (Angs) 0.000000 -0.000000 -0.000000 X(3) (Angs) -1.243625 -1.247273 -1.244741 Y(3) (Angs) 0.170236 0.211483 0.324770 Z(3) (Angs) -1.107371 -1.112461 -1.114105 X(4) (Angs) -0.284322 -0.278071 -0.258991 Y(4) (Angs) 0.670337 0.703542 0.783348 Z(4) (Angs) 0.000000 0.000000 0.000000 X(5) (Angs) 1.529745 1.526013 1.496027 Y(5) (Angs) -0.098283 -0.108846 -0.136957 Z(5) (Angs) -0.000000 -0.000000 -0.000000 X(6) (Angs) -0.131808 -0.099127 -0.012656 Y(6) (Angs) 1.744120 1.779853 1.845260 Z(6) (Angs) -0.000000 0.000000 0.000000 X(7) (Angs) -0.920556 -0.919631 -0.908440 Y(7) (Angs) -0.758899 -0.697913 -0.509518 Z(7) (Angs) -1.581151 -1.625729 -1.734235 X(8) (Angs) -1.527434 -1.553165 -1.611679 Y(8) (Angs) 0.885008 0.947952 1.121581 Z(8) (Angs) -1.880804 -1.861472 -1.769091 X(9) (Angs) -3.444636 -3.427188 -3.329380 Y(9) (Angs) -0.334328 -0.387577 -0.530390 Z(9) (Angs) 0.000000 0.000000 0.000000 X(10) (Angs) -1.527434 -1.553165 -1.611679 Y(10) (Angs) 0.885008 0.947952 1.121581 Z(10) (Angs) 1.880804 1.861472 1.769091 X(11) (Angs) -0.920556 -0.919631 -0.908440 Y(11) (Angs) -0.758899 -0.697913 -0.509518 Z(11) (Angs) 1.581151 1.625729 1.734235 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.535022 0.000000 3 C 2.214741 1.535022 0.000000 4 C 1.548106 2.129863 1.548106 0.000000 5 Br 2.998325 3.804949 2.998325 1.970181 0.000000 6 H 2.222503 2.818720 2.222503 1.084561 2.480969 7 H 2.862833 2.187968 1.091849 2.224309 2.990055 8 H 3.085553 2.245074 1.090709 2.264693 3.721643 9 O 2.515016 1.195424 2.515016 3.316163 4.979978 10 H 1.090709 2.245074 3.085553 2.264693 3.721643 11 H 1.091849 2.187968 2.862833 2.224309 2.990055 6 7 8 9 10 6 H 0.000000 7 H 3.063865 0.000000 8 H 2.494648 1.777786 0.000000 9 O 3.910854 3.008534 2.949554 0.000000 10 H 2.494648 3.880189 3.761608 2.949554 0.000000 11 H 3.063865 3.162302 3.880189 3.008534 1.777786 11 11 H 0.000000 Interatomic angles: C1-C2-C3= 92.341 C2-C1-C4= 87.3878 C1-C4-C3= 91.3367 C2-C3-C4= 87.3878 C2-C1-Br5=109.8881 C3-C1-Br5= 68.3257 C2-C3-Br5=109.8881 C1-C4-Br5=116.3936 C2-C4-Br5=136.2235 C3-C4-Br5=116.3936 C2-C1-H6= 95.4612 C3-C1-H6= 60.1155 C2-C3-H6= 95.4612 C1-C4-H6=114.0146 C2-C4-H6=118.898 C3-C4-H6=114.0146 C1-H6-Br5= 78.9971 C2-H6-Br5= 91.5456 C3-H6-Br5= 78.9971 Br5-C4-H6=104.8785 C1-C2-H7= 99.0132 C1-C3-H7=115.7169 C2-C3-H7=111.6885 C1-C4-H7= 97.1033 C4-C2-H7= 61.997 C4-C3-H7=113.6992 C1-H7-Br5= 61.5864 C2-H7-Br5= 93.2861 C3-H7-Br5= 79.9216 Br5-C4-H7= 90.7274 H6-C1-H7= 72.8703 H6-C2-H7= 74.2644 H6-C3-H7=132.1295 H6-C4-H7=132.5623 H6-Br5-H7= 67.3716 C1-C2-H8=107.9484 C1-C3-H8=135.1626 C2-C3-H8=116.506 C1-C4-H8=106.5312 C4-C2-H8= 62.284 C4-C3-H8=117.1792 Br5-C3-H8=124.1435 Br5-C4-H8=122.8468 C1-H6-H8= 81.4836 C2-H8-H6= 72.7672 H6-C3-H8= 91.1122 H6-C4-H8= 89.0454 Br5-H6-H8= 96.8304 C1-H7-H8= 79.6103 C2-H7-H8= 68.0546 H7-C3-H8=109.0843 C4-H7-H8= 67.8703 Br5-H7-H8= 99.4726 H6-H8-H7= 90.0225 C1-C2-O9=133.7957 C1-C3-O9= 63.8767 C3-C2-O9=133.7957 C4-C1-O9=106.9869 C4-C2-O9=171.1516 C4-C3-O9=106.9869 Br5-C1-O9=128.9693 Br5-C3-O9=128.9693 H6-C1-O9=111.13 H6-C2-O9=151.466 H6-C3-O9=111.13 H7-C1-O9= 67.6758 H7-C2-O9=122.817 H7-C3-O9=106.2175 C4-H7-O9= 77.0387 Br5-H7-O9=112.2365 C1-O9-H8= 68.2216 H8-C2-O9=114.5534 H8-C3-O9=102.4729 C4-H8-O9= 77.7625 H6-H8-O9= 91.4471 H7-H8-O9= 74.4632 C2-C1-H10=116.506 C3-C1-H10=135.1626 C3-C2-H10=107.9484 C4-C1-H10=117.1792 C4-C2-H10= 62.284 C3-C4-H10=106.5312 Br5-C1-H10=124.1435 Br5-C4-H10=122.8468 H6-C1-H10= 91.1122 C2-H10-H6= 72.7672 C3-H6-H10= 81.4836 H6-C4-H10= 89.0454 Br5-H6-H10= 96.8304 H7-C1-H10=155.2285 H7-C2-H10=122.153 H7-C4-H10=119.6205 H8-C2-H10=113.806 H8-C4-H10=112.2981 H8-H6-H10= 97.8649 O9-C1-H10=102.4729 O9-C2-H10=114.5534 C3-O9-H10= 68.2216 C4-H10-O9= 77.7625 H6-H10-O9= 91.4471 H7-O9-H10= 81.2649 H8-O9-H10= 79.2347 C2-C1-H11=111.6885 C3-C1-H11=115.7169 C3-C2-H11= 99.0132 C4-C1-H11=113.6992 C4-C2-H11= 61.997 C3-C4-H11= 97.1033 C1-H11-Br5= 79.9216 C2-H11-Br5= 93.2861 C3-H11-Br5= 61.5864 Br5-C4-H11= 90.7274 H6-C1-H11=132.1295 H6-C2-H11= 74.2644 H6-C3-H11= 72.8703 H6-C4-H11=132.5623 H6-Br5-H11= 67.3716 H7-C1-H11= 95.6199 H7-C2-H11= 92.5486 H7-C3-H11= 95.6199 H7-C4-H11= 90.6083 H7-Br5-H11= 63.8493 H8-C2-H11=122.153 H8-C3-H11=155.2285 H8-C4-H11=119.6205 O9-C1-H11=106.2175 O9-C2-H11=122.817 O9-C3-H11= 67.6758 C4-H11-O9= 77.0387 Br5-H11-O9=112.2365 H7-O9-H11= 63.4113 H8-O9-H11= 81.2649 H10-C1-H11=109.0843 C2-H11-H10= 68.0546 C3-H11-H10= 79.6103 C4-H11-H10= 67.8703 Br5-H11-H10= 99.4726 H6-H10-H11= 90.0225 O9-H10-H11= 74.4632 Dihedral angles: C4-C1-C2-C3= 9.44 Br5-C1-C2-C3= -19.27 Br5-C4-C1-C2=-129.88 Br5-C4-C3-C1= 120.53 Br5-C4-C3-C2= 129.88 H6-C1-C2-C3= 34.68 H6-C4-C1-C2= 107.78 H6-C4-C3-C1=-117.13 H6-C4-C3-C2=-107.78 Br5-H6-C1-C2=-110.61 Br5-H6-C1-C3= -83.58 Br5-H6-C3-C2= 110.61 H6-C4-Br5-C1= 127.01 H6-C4-Br5-C3=-127.01 H7-C3-C2-C1= 105.07 H7-C2-C1-C4= 36.4 H7-C3-C4-C1=-103.23 H7-C3-C4-C2=-112.58 Br5-H7-C2-C1= -7.26 Br5-H7-C3-C1= -59.3 Br5-H7-C3-C2=-107.22 H7-C4-Br5-C1= -98.3 H7-C2-C4-Br5= -54.93 H7-C3-C4-Br5= 17.3 H7-C2-C1-H6= 61.64 H7-C3-C1-H6= 125.59 H7-C3-H6-C2=-125.95 H7-C4-H6-C1= 126.37 H7-C2-C4-H6= 125.07 H7-C3-C4-H6= 139.64 H7-C1-H6-Br5= -66.58 H7-C2-H6-Br5= -48.66 H7-C3-H6-Br5= -15.33 H7-C4-H6-Br5=-105.18 H8-C3-C2-C1=-128.66 H8-C2-C1-C4= -11.47 H8-C3-C4-C1= 127.96 H8-C3-C4-C2= 118.61 H8-C2-C1-Br5= -40.17 H8-C3-C1-Br5=-117.19 H8-C4-Br5-C1=-134.31 H8-C2-C4-Br5=-108.86 H8-C3-C4-Br5=-111.51 H8-C2-C1-H6= 13.77 H8-C3-C1-H6= -56.89 H8-C3-H6-C2= 116.76 H8-C4-H6-C1= 107.71 H8-C2-C4-H6= 71.14 H8-C3-C4-H6= 10.83 H8-H6-Br5-C1= -79.91 Br5-H6-H8-C2= 86.19 H8-C3-H6-Br5=-132.63 H8-C4-H6-Br5=-123.84 H8-H7-C2-C1=-106.16 H8-C3-H7-C1=-178.15 H8-C3-H7-C2=-130.23 H8-H7-C4-C1= 106.06 H8-H7-C2-C4= -76.95 H8-C3-H7-C4= 132.82 H8-H7-Br5-C1= 72.65 H8-C3-H7-Br5= 122.55 H8-H7-C4-Br5=-137.22 H7-H8-H6-C1= -54.95 H6-H8-H7-C2= 70.86 H8-H7-C4-H6= -26.1 H7-H8-H6-Br5= 22.79 O9-C2-C3-C1= 177.22 O9-C2-C1-C4=-167.78 O9-C3-C4-C1= 13.71 O9-C2-C3-C4= 167.78 O9-C2-C1-Br5= 163.52 O9-C3-C1-Br5= 161.56 O9-C2-C3-Br5=-163.52 O9-C1-C4-Br5=-134.24 O9-C2-C4-Br5= 180. O9-C3-C4-Br5= 134.24 O9-C2-C1-H6=-142.54 O9-C3-C1-H6=-138.15 O9-C2-C3-H6= 142.54 O9-C1-C4-H6= 103.42 O9-C2-C4-H6= 0. O9-C3-C4-H6=-103.42 O9-C1-H6-Br5=-123.54 O9-C2-H6-Br5= 180. O9-C3-H6-Br5= 123.54 O9-C2-H7-C1=-159.41 O9-C3-H7-C1= -68.35 O9-C2-C3-H7= -77.71 O9-C1-C4-H7= -39.87 O9-C2-H7-C4= 171.38 O9-C3-H7-C4=-117.38 O9-C1-H7-Br5=-179.51 O9-C2-H7-Br5=-166.67 O9-C3-H7-Br5=-127.65 O9-H7-C4-Br5= 148.45 O9-H7-C4-H6=-100.43 O9-H7-Br5-H6= -52.42 O9-C2-C3-H8= 48.55 O9-C1-C4-H8= 6.92 O9-C2-H8-C4= 170.79 O9-C3-H8-C4= 116.74 H8-O9-C1-Br5= -38.33 O9-H8-C4-Br5= 132.26 O9-C1-H6-H8= -24.82 O9-C2-H8-H6= 148.64 O9-C3-H8-H6= 111.94 O9-H8-C4-H6=-120.58 O9-H8-H6-Br5= 97.25 O9-C1-H7-H8= 73.66 O9-C2-H7-H8= 94.44 O9-C3-H8-H7=-112.28 O9-H8-H7-C4= -83.4 O9-H8-H7-Br5=-110.38 H10-C1-C2-C3= 128.66 H10-C1-C4-C2=-118.61 H10-C1-C4-C3=-127.96 H10-C2-C3-C4= 11.47 H10-C1-Br5-C3=-130.73 H10-C2-C3-Br5= 40.17 H10-C1-C4-Br5= 111.51 H10-C2-C4-Br5= 108.86 H10-C4-Br5-C3= 134.31 H10-C1-H6-C2=-116.76 H10-C1-H6-C3=-143.79 H10-C2-C3-H6= -13.77 H10-C1-C4-H6= -10.83 H10-C2-C4-H6= -71.14 H10-C4-H6-C3=-107.71 H10-C1-H6-Br5= 132.63 Br5-H6-H10-C2= -86.19 H10-H6-Br5-C3= 79.91 H10-C4-H6-Br5= 123.84 H10-C1-C2-H7= 155.62 H10-C1-C3-H7=-177.52 H10-C2-C3-H7= 125.98 H10-C1-C4-H7=-154.12 H10-C2-H7-C4= -16.97 H10-C4-C3-H7=-123.86 H10-C1-H7-Br5= 109.91 H10-C2-H7-Br5= 4.98 H10-C4-H7-Br5=-129.14 H7-C2-H10-H6= 39.08 H10-H6-C3-H7=-114.06 H10-H6-Br5-H7= 84.36 H10-C1-C2-H8= 107.76 H10-C1-C3-H8= 0. H10-C2-C3-H8=-107.76 H10-C1-C4-H8=-107.33 H10-C2-H8-C4= 36.29 H10-C4-C3-H8= 107.33 H10-C1-H6-H8=-128.65 H10-C2-H8-H6= 14.14 H10-H6-C3-H8= 128.65 H10-C4-H8-H6= 88.58 H10-C1-H7-H8= 3.09 H10-C2-H7-H8= -93.92 H10-C4-H7-H8= 93.64 H10-H6-H8-H7= -75.11 H10-C1-C2-O9= -48.55 H10-C1-C3-O9= -81.26 H10-C2-O9-C3= 155.15 H10-C4-C3-O9= -6.92 H10-O9-C3-Br5= 38.33 O9-H10-C4-Br5=-132.26 O9-C2-H10-H6=-148.64 H10-H6-C3-O9= 24.82 O9-H10-C4-H6= 120.58 O9-H10-H6-Br5= -97.25 H10-C1-O9-H7= 156.13 H10-C2-O9-H7=-172.23 H10-O9-C3-H7= 127.25 O9-H10-C4-H7= -19.65 H10-O9-H7-Br5= 8.96 H7-O9-H10-H6= 34.62 H10-C1-O9-H8= 118.35 H10-C2-O9-H8= 134.15 H10-O9-C3-H8=-118.35 H10-C4-H8-O9= -32.01 H10-H6-H8-O9= -0.65 H10-O9-H8-H7= 90.17 H11-C1-C2-C3=-105.07 H11-C1-C4-C2= 112.58 H11-C1-C4-C3= 103.23 H11-C2-C3-C4= -36.4 Br5-H11-C1-C2= 107.22 Br5-H11-C1-C3= 59.3 Br5-H11-C2-C3= 7.26 H11-C1-C4-Br5= -17.3 H11-C2-C4-Br5= 54.93 H11-C4-Br5-C3= 98.3 H11-C1-H6-C2= 125.95 H11-C1-H6-C3= 98.92 H11-C2-C3-H6= -61.64 H11-C1-C4-H6=-139.64 H11-C2-C4-H6=-125.07 H11-C4-H6-C3=-126.37 H11-C1-H6-Br5= 15.33 H11-C2-H6-Br5= 48.66 H11-C3-H6-Br5= 66.58 H11-C4-H6-Br5= 105.18 H11-C1-C2-H7= -78.11 H11-C1-C3-H7= 0. H11-C2-C3-H7= 78.11 H11-C1-C4-H7= 77.06 H11-C2-H7-C4= -56.22 H11-C4-C3-H7= -77.06 H7-C1-H11-Br5= 59.3 H7-C2-H11-Br5= 34.28 H7-C3-H11-Br5= 74.27 H11-C4-H7-Br5= -90.74 H11-C1-C2-H8=-125.98 H11-C1-C3-H8= 177.52 H11-C2-C3-H8=-155.62 H11-C1-C4-H8= 123.86 H11-C2-H8-C4= -16.92 H11-C4-C3-H8= 154.12 H8-C2-H11-Br5= -4.98 H8-C3-H11-Br5=-109.91 H11-C1-H6-H8= 114.06 H11-C2-H8-H6= -39.08 H11-C3-H8-H6= 48.62 H11-C4-H8-H6= 140.24 H11-Br5-H6-H8= -84.36 H11-C1-H7-H8= 178.91 H11-C2-H7-H8=-133.17 H11-C3-H8-H7=-175.6 H11-C4-H7-H8= 132.04 H11-Br5-H7-H8= 95.59 H11-C1-C2-O9= 77.71 H11-C1-C3-O9= 96.26 H11-C2-O9-C3=-151.23 H11-C4-C3-O9= 39.87 O9-C1-H11-Br5= 127.65 O9-C2-H11-Br5= 166.67 O9-C3-H11-Br5= 179.51 O9-H11-C4-Br5=-148.45 O9-H11-C4-H6= 100.43 O9-H11-Br5-H6= 52.42 H11-C1-O9-H7= -89.47 H11-C2-O9-H7=-118.61 H11-C3-O9-H7= -89.47 H11-C4-H7-O9= 57.71 H11-Br5-H7-O9= 22.53 H11-C1-O9-H8=-127.25 H11-C2-O9-H8=-172.23 H11-C3-O9-H8= 156.13 H11-C4-H8-O9= 19.65 H8-O9-H11-Br5= -8.96 H11-O9-H8-H6= -34.62 H11-O9-H8-H7= 55. H11-C1-H10-C2=-127.56 H10-H11-C2-C3= 106.16 H11-C1-H10-C4= 130.98 H10-H11-C2-C4= 76.95 H10-H11-C4-C3=-106.06 H10-C1-H11-Br5=-122.55 H10-H11-Br5-C3= -72.65 H10-H11-C4-Br5= 137.22 H11-C1-H10-H6= 135.78 H6-H10-H11-C2= -70.86 H11-H10-H6-C3= 54.95 H10-H11-C4-H6= 26.1 H11-H10-H6-Br5= -22.79 H10-H11-C2-H7= 133.17 H10-H11-C3-H7=-178.91 H10-H11-C4-H7=-132.04 H10-H11-Br5-H7= -95.59 H10-H11-C2-H8= 93.92 H10-H11-C3-H8= -3.09 H10-H11-C4-H8= -93.64 H11-H10-H6-H8= 75.11 H11-C1-H10-O9=-112.28 H10-H11-C2-O9= -94.44 H10-H11-C3-O9= -73.66 O9-H10-H11-C4= 83.4 O9-H10-H11-Br5= 110.38 H11-H10-O9-H7= -55. H11-H10-O9-H8= -90.17 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.541011 0.000000 3 C 2.224921 1.541011 0.000000 4 C 1.555327 2.143872 1.555327 0.000000 5 Br 3.005212 3.797521 3.005212 1.978558 0.000000 6 H 2.239552 2.863335 2.239552 1.091085 2.491639 7 H 2.903796 2.201216 1.094438 2.240239 2.995191 8 H 3.078999 2.247028 1.094063 2.269511 3.750099 9 O 2.519617 1.194561 2.519617 3.332788 4.961037 10 H 1.094063 2.247028 3.078999 2.269511 3.750099 11 H 1.094438 2.201216 2.903796 2.240239 2.995191 6 7 8 9 10 6 H 0.000000 7 H 3.074987 0.000000 8 H 2.504270 1.779273 0.000000 9 O 3.971617 3.004520 2.959844 0.000000 10 H 2.504270 3.907788 3.722945 2.959844 0.000000 11 H 3.074987 3.251457 3.907788 3.004520 1.779273 11 11 H 0.000000 Interatomic angles: C1-C2-C3= 92.4237 C2-C1-C4= 87.6378 C1-C4-C3= 91.3287 C2-C3-C4= 87.6378 C2-C1-Br5=108.9981 C1-C3-Br5= 68.2735 C2-C3-Br5=108.9981 C1-C4-Br5=115.9954 C2-C4-Br5=134.161 C3-C4-Br5=115.9954 C2-C1-H6= 96.7258 C1-C3-H6= 60.2159 C2-C3-H6= 96.7258 C1-C4-H6=114.4744 C2-C4-H6=121.0363 C3-C4-H6=114.4744 C1-H6-Br5= 78.6699 C2-H6-Br5= 90.0571 C3-H6-Br5= 78.6699 Br5-C4-H6=104.8028 C1-C2-H7=100.2909 C1-C3-H7=117.968 C2-C3-H7=112.1698 C1-C4-H7= 98.2033 C4-C2-H7= 62.0558 C4-C3-H7=114.3159 C1-H7-Br5= 61.2305 C2-H7-Br5= 92.6282 C3-H7-Br5= 80.007 Br5-C4-H7= 90.2444 H6-C1-H7= 72.1256 H6-C2-H7= 73.4607 H6-C3-H7=131.4053 H6-C4-H7=131.6118 H6-Br5-H7= 67.4501 C1-C2-H8=107.2735 C1-C3-H8=133.2053 C2-C3-H8=115.9866 C1-C4-H8=105.7014 C4-C2-H8= 62.1922 C4-C3-H8=116.804 Br5-C3-H8=125.6756 Br5-C4-H8=123.8148 C1-H6-H8= 80.7309 C2-H8-H6= 73.8956 H6-C3-H8= 90.6875 H6-C4-H8= 89.1927 Br5-H6-H8= 97.2903 C1-H7-H8= 78.1746 C2-H7-H8= 67.7814 H7-C3-H8=108.7821 C4-H7-H8= 67.6318 Br5-H7-H8=100.412 H6-H8-H7= 90.1181 C1-C2-O9=133.7686 C3-C1-O9= 63.7991 C3-C2-O9=133.7686 C4-C1-O9=107.3708 C4-C2-O9=173.0482 C4-C3-O9=107.3708 Br5-C1-O9=127.5623 Br5-C3-O9=127.5623 H6-C1-O9=113.0002 H6-C2-O9=153.9915 H6-C3-O9=113.0002 H7-C1-O9= 66.8475 H7-C2-O9=121.5896 H7-C3-O9=105.5757 C4-H7-O9= 77.3923 Br5-H7-O9=111.5589 C1-O9-H8= 67.8278 H8-C2-O9=115.1859 H8-C3-O9=102.7338 C4-H8-O9= 77.9536 H6-H8-O9= 92.8678 H7-H8-O9= 74.0219 C2-C1-H10=115.9866 C3-C1-H10=133.2053 C3-C2-H10=107.2735 C4-C1-H10=116.804 C4-C2-H10= 62.1922 C3-C4-H10=105.7014 Br5-C1-H10=125.6756 Br5-C4-H10=123.8148 H6-C1-H10= 90.6875 C2-H10-H6= 73.8956 C3-H6-H10= 80.7309 H6-C4-H10= 89.1927 Br5-H6-H10= 97.2903 H7-C1-H10=152.6144 H7-C2-H10=122.9209 H7-C4-H10=120.112 H8-C2-H10=111.8726 H8-C4-H10=110.2113 H8-H6-H10= 96.0299 O9-C1-H10=102.7338 O9-C2-H10=115.1859 C3-O9-H10= 67.8278 C4-H10-O9= 77.9537 H6-H10-O9= 92.8678 H7-O9-H10= 81.8643 H8-O9-H10= 77.9393 C2-C1-H11=112.1698 C3-C1-H11=117.968 C3-C2-H11=100.2909 C4-C1-H11=114.3159 C4-C2-H11= 62.0558 C3-C4-H11= 98.2033 C1-H11-Br5= 80.007 C2-H11-Br5= 92.6282 C3-H11-Br5= 61.2305 Br5-C4-H11= 90.2444 H6-C1-H11=131.4053 H6-C2-H11= 73.4607 H6-C3-H11= 72.1256 H6-C4-H11=131.6118 H6-Br5-H11= 67.4501 H7-C1-H11= 98.5243 H7-C2-H11= 95.2177 H7-C3-H11= 98.5243 H7-C4-H11= 93.0533 H7-Br5-H11= 65.7461 H8-C2-H11=122.9209 H8-C3-H11=152.6144 H8-C4-H11=120.112 O9-C1-H11=105.5757 O9-C2-H11=121.5896 O9-C3-H11= 66.8475 C4-H11-O9= 77.3923 Br5-H11-O9=111.5589 H7-O9-H11= 65.5163 H8-O9-H11= 81.8643 H10-C1-H11=108.7821 C2-H11-H10= 67.7814 C3-H11-H10= 78.1746 C4-H11-H10= 67.6318 Br5-H11-H10=100.412 H6-H10-H11= 90.1181 O9-H10-H11= 74.0219 Dihedral angles: C4-C1-C2-C3= 7.49 Br5-C3-C2-C1= 22.34 Br5-C4-C1-C2=-127.36 Br5-C4-C3-C1= 119.94 Br5-C4-C3-C2= 127.36 H6-C3-C2-C1= -32.24 H6-C4-C1-C2= 110.35 H6-C4-C3-C1=-117.77 H6-C4-C3-C2=-110.35 Br5-H6-C1-C2=-108.59 Br5-H6-C3-C1= 83.42 Br5-H6-C3-C2= 108.59 H6-C4-Br5-C1= 127.27 H6-C4-Br5-C3=-127.27 H7-C3-C2-C1= 107.86 H7-C2-C1-C4= 33.94 H7-C3-C4-C1=-105.9 H7-C3-C4-C2=-113.32 Br5-H7-C2-C1= -3.9 Br5-H7-C3-C1= -57.96 Br5-H7-C3-C2=-106.19 H7-C4-Br5-C1= -99.25 H7-C2-C4-Br5= -56.72 H7-C3-C4-Br5= 14.04 H7-C2-C1-H6= 58.69 H7-C3-H6-C1=-102.46 H7-C3-H6-C2=-127.63 H7-C4-H6-C1= 127.88 H7-C2-C4-H6= 123.28 H7-C3-C4-H6= 136.34 H7-C1-H6-Br5= -66.55 H7-C2-H6-Br5= -50.39 H7-C3-H6-Br5= -19.04 H7-C4-H6-Br5=-103.92 H8-C3-C2-C1=-126.31 H8-C2-C1-C4= -14.18 H8-C3-C4-C1= 125.48 H8-C3-C4-C2= 118.07 H8-C2-C1-Br5= -44.02 H8-C3-Br5-C1= 128.4 H8-C4-Br5-C1=-133.55 H8-C2-C4-Br5=-110.52 H8-C3-C4-Br5=-114.58 H8-C2-C1-H6= 10.56 H8-C3-H6-C1= 141.44 H8-C3-H6-C2= 116.27 H8-C4-H6-C1= 106.92 H8-C2-C4-H6= 69.48 H8-C3-C4-H6= 7.72 H8-H6-Br5-C1= -78.97 Br5-H6-H8-C2= 83.68 H8-C3-H6-Br5=-135.14 H8-C4-H6-Br5=-124.89 H8-H7-C2-C1=-104.08 H8-C3-H7-C1=-177.89 H8-C3-H7-C2=-129.67 H8-H7-C4-C1= 103.9 H8-H7-C2-C4= -76.81 H8-C3-H7-C4= 132.56 H8-H7-Br5-C1= 70.21 H8-C3-H7-Br5= 124.15 H8-H7-C4-Br5=-139.78 H7-H8-H6-C1= -57.47 H6-H8-H7-C2= 72.13 H8-H7-C4-H6= -29.57 H7-H8-H6-Br5= 19.73 O9-C2-C3-C1= 177.88 O9-C2-C1-C4=-170.39 O9-C1-C4-C3= -10.85 O9-C2-C3-C4= 170.39 O9-C2-C1-Br5= 159.78 O9-C1-C3-Br5=-158.05 O9-C2-C3-Br5=-159.78 O9-C1-C4-Br5=-130.79 O9-C2-C4-Br5= 180. O9-C3-C4-Br5= 130.79 O9-C2-C1-H6=-145.64 O9-C1-C3-H6= 141.57 O9-C2-C3-H6= 145.64 O9-C1-C4-H6= 106.92 O9-C2-C4-H6= 0. O9-C3-C4-H6=-106.92 O9-C1-H6-Br5=-120.7 O9-C2-H6-Br5= 180. O9-C3-H6-Br5= 120.7 O9-C2-H7-C1=-159.56 O9-C1-C3-H7= -94.45 O9-C2-C3-H7= -74.25 O9-C1-C4-H7= -36.48 O9-C2-H7-C4= 173.18 O9-C3-H7-C4=-117.78 O9-C1-H7-Br5=-175.62 O9-C2-H7-Br5=-163.46 O9-C3-H7-Br5=-126.19 O9-H7-C4-Br5= 145.51 O9-H7-C4-H6=-104.28 O9-H7-Br5-H6= -55.89 O9-C1-C3-H8= 82.81 O9-C2-C3-H8= 51.58 O9-C1-C4-H8= 10.49 O9-C2-H8-C4= 172.8 O9-C3-H8-C4= 117.2 H8-O9-C1-Br5= -42.76 O9-H8-C4-Br5= 128.71 O9-C1-H6-H8= -21.27 O9-C2-H8-H6= 151.46 O9-C3-H8-H6= 113.79 O9-H8-C4-H6=-123.94 O9-H8-H6-Br5= 93.74 O9-C1-H7-H8= 75.38 O9-C2-H7-H8= 96.37 O9-C3-H8-H7=-111.57 O9-H8-H7-C4= -83.7 O9-H8-H7-Br5=-109.4 H10-C1-C2-C3= 126.31 H10-C1-C4-C2=-118.07 H10-C1-C4-C3=-125.48 H10-C2-C3-C4= 14.18 H10-C1-C3-Br5= 119.14 H10-C2-C3-Br5= 44.02 H10-C1-C4-Br5= 114.58 H10-C2-C4-Br5= 110.52 H10-C4-Br5-C3= 133.55 H10-C1-H6-C2=-116.27 H10-C1-C3-H6= 58.76 H10-C2-C3-H6= -10.56 H10-C1-C4-H6= -7.72 H10-C2-C4-H6= -69.48 H10-C4-H6-C3=-106.92 H10-C1-H6-Br5= 135.14 Br5-H6-H10-C2= -83.68 H10-H6-Br5-C3= 78.97 H10-C4-H6-Br5= 124.89 H10-C1-C2-H7= 152.76 H10-C1-C3-H7=-177.26 H10-C2-C3-H7= 129.54 H10-C1-C4-H7=-151.12 H10-C2-H7-C4= -13.46 H10-C4-C3-H7=-127.24 H10-C1-H7-Br5= 112.09 H10-C2-H7-Br5= 9.91 H10-C4-H7-Br5=-130.23 H7-C2-H10-H6= 34.78 H10-H6-C3-H7=-118.47 H10-H6-Br5-H7= 84.53 H10-C1-C2-H8= 104.63 H10-C1-C3-H8= 0. H10-C2-C3-H8=-104.63 H10-C1-C4-H8=-104.14 H10-C2-H8-C4= 38.73 H10-C4-C3-H8= 104.14 H10-C1-H6-H8=-125.43 H8-C2-H10-H6= -17.39 H10-H6-C3-H8= 125.43 H10-C4-H8-H6= 88.84 H10-C1-H7-H8= 3.09 H10-C2-H7-H8= -90.27 H10-C4-H7-H8= 89.99 H10-H6-H8-H7= -78.44 H10-C1-C2-O9= -51.58 H10-C1-O9-C3= 132.15 H10-C2-O9-C3= 154.8 H10-C4-C3-O9= -10.49 H10-O9-C3-Br5= 42.76 O9-H10-C4-Br5=-128.71 O9-C2-H10-H6=-151.46 H10-H6-C3-O9= 21.27 O9-H10-C4-H6= 123.94 O9-H10-H6-Br5= -93.74 H10-C1-O9-H7= 153.31 H10-C2-O9-H7=-173.85 H10-O9-C3-H7= 130.7 O9-H10-C4-H7= -15.49 H10-O9-H7-Br5= 13.54 H7-O9-H10-H6= 31.23 H10-C1-O9-H8= 115.37 H10-C2-O9-H8= 132.54 H10-O9-C3-H8=-115.37 O9-H10-C4-H8= 35.1 O9-H10-H6-H8= 4.43 H10-O9-H8-H7= 93.12 H11-C1-C2-C3=-107.86 H11-C1-C4-C2= 113.32 H11-C1-C4-C3= 105.9 H11-C2-C3-C4= -33.94 Br5-H11-C1-C2= 106.19 Br5-H11-C1-C3= 57.96 Br5-H11-C2-C3= 3.9 H11-C1-C4-Br5= -14.04 H11-C2-C4-Br5= 56.72 H11-C4-Br5-C3= 99.25 H11-C1-H6-C2= 127.63 H11-C1-C3-H6=-123.98 H11-C2-C3-H6= -58.69 H11-C1-C4-H6=-136.34 H11-C2-C4-H6=-123.28 H11-C4-H6-C3=-127.88 H11-C1-H6-Br5= 19.04 H11-C2-H6-Br5= 50.39 H11-C3-H6-Br5= 66.55 H11-C4-H6-Br5= 103.92 H11-C1-C2-H7= -81.41 H11-C1-C3-H7= 0. H11-C2-C3-H7= 81.41 H11-C1-C4-H7= 80.27 H11-C2-H7-C4= -54.47 H11-C4-C3-H7= -80.27 H11-C1-H7-Br5= -72.25 H11-C2-H7-Br5= -31.11 H11-C3-H7-Br5= -57.96 H11-C4-H7-Br5= -90.26 H11-C1-C2-H8=-129.54 H11-C1-C3-H8= 177.26 H11-C2-C3-H8=-152.76 H11-C1-C4-H8= 127.24 H11-C2-H8-C4= -13.44 H11-C4-C3-H8= 151.12 H8-C2-H11-Br5= -9.91 H8-C3-H11-Br5=-112.09 H11-C1-H6-H8= 118.47 H11-C2-H8-H6= -34.78 H11-C3-H8-H6= 49.9 H11-C4-H8-H6= 139.43 H11-Br5-H6-H8= -84.53 H11-C1-H7-H8= 178.74 H11-C2-H7-H8=-131.28 H11-C3-H8-H7=-175.46 H11-C4-H7-H8= 129.96 H11-Br5-H7-H8= 92.39 H11-C1-C2-O9= 74.25 H11-C1-O9-C3=-113.92 H11-C2-O9-C3=-151.58 H11-C4-C3-O9= 36.48 O9-C1-H11-Br5= 126.19 O9-C2-H11-Br5= 163.46 O9-C3-H11-Br5= 175.62 O9-H11-C4-Br5=-145.51 O9-H11-C4-H6= 104.28 O9-H11-Br5-H6= 55.89 H11-C1-O9-H7= -92.76 H11-C2-O9-H7=-120.23 H11-C3-O9-H7= -92.76 H11-C4-H7-O9= 55.25 H11-Br5-H7-O9= 18.55 H11-C1-O9-H8=-130.7 H11-C2-O9-H8=-173.85 H11-C3-O9-H8= 153.31 H11-C4-H8-O9= 15.49 H8-O9-H11-Br5= -13.54 H11-O9-H8-H6= -31.23 H11-O9-H8-H7= 58.07 H11-C1-H10-C2=-127.53 H10-H11-C2-C3= 104.08 H11-C1-H10-C4= 131.23 H10-H11-C2-C4= 76.81 H10-H11-C4-C3=-103.9 H10-C1-H11-Br5=-124.15 H10-H11-Br5-C3= -70.21 H10-H11-C4-Br5= 139.78 H11-C1-H10-H6= 134.64 H6-H10-H11-C2= -72.13 H11-H10-H6-C3= 57.47 H10-H11-C4-H6= 29.57 H11-H10-H6-Br5= -19.73 H10-H11-C2-H7= 131.28 H10-H11-C3-H7=-178.74 H10-H11-C4-H7=-129.96 H10-H11-Br5-H7= -92.39 H10-H11-C2-H8= 90.27 H10-H11-C3-H8= -3.09 H10-H11-C4-H8= -89.99 H11-H10-H6-H8= 78.44 H11-C1-H10-O9=-111.57 H10-H11-C2-O9= -96.37 H10-H11-C3-O9= -75.38 O9-H10-H11-C4= 83.7 O9-H10-H11-Br5= 109.4 H11-H10-O9-H7= -58.07 H11-H10-O9-H8= -93.12 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.540918 0.000000 3 C 2.228210 1.540918 0.000000 4 C 1.556672 2.151233 1.556672 0.000000 5 Br 2.994367 3.724477 2.994367 1.981678 0.000000 6 H 2.251922 2.937045 2.251922 1.090109 2.491046 7 H 2.987001 2.220558 1.092564 2.258508 2.987948 8 H 3.013697 2.227250 1.094787 2.252521 3.790968 9 O 2.513612 1.188721 2.513612 3.339640 4.841419 10 H 1.094787 2.227250 3.013697 2.252521 3.790968 11 H 1.092564 2.220558 2.987001 2.258508 2.987948 6 7 8 9 10 6 H 0.000000 7 H 3.058591 0.000000 8 H 2.492041 1.776582 0.000000 9 O 4.079751 2.978079 2.968027 0.000000 10 H 2.492041 3.927890 3.538182 2.968027 0.000000 11 H 3.058591 3.468471 3.927890 2.978079 1.776582 11 11 H 0.000000 Interatomic angles: C1-C2-C3= 92.6078 C2-C1-C4= 87.971 C1-C4-C3= 91.4007 C2-C3-C4= 87.971 C2-C1-Br5=105.9189 C1-C3-Br5= 68.1568 C2-C3-Br5=105.9189 C1-C4-Br5=115.0876 C2-C4-Br5=128.5795 C3-C4-Br5=115.0876 C2-C1-H6= 99.7949 C1-C3-H6= 60.3477 C2-C3-H6= 99.7949 C1-C4-H6=115.4716 C2-C4-H6=126.8088 C3-C4-H6=115.4716 C1-H6-Br5= 78.1169 C2-H6-Br5= 86.239 C3-H6-Br5= 78.1169 Br5-C4-H6=104.6118 C1-C2-H7=103.6664 C1-C3-H7=124.5825 C2-C3-H7=113.8739 C1-C4-H7=101.4687 C4-C2-H7= 62.1863 C4-C3-H7=115.8652 C1-H7-Br5= 60.1527 C2-H7-Br5= 90.0562 C3-H7-Br5= 79.808 Br5-C4-H7= 89.3594 H6-C1-H7= 69.8315 H6-C2-H7= 71.2066 H6-C3-H7=128.9013 H6-C4-H7=128.5074 H6-Br5-H7= 67.1603 C1-C2-H8=104.7475 C1-C3-H8=126.7466 C2-C3-H8=114.2856 C1-C4-H8=103.0649 C4-C2-H8= 61.8929 C4-C3-H8=115.2152 Br5-C1-H8= 78.2442 Br5-C3-H8=129.9121 Br5-C4-H8=126.9824 C1-H6-H8= 78.701 C2-H8-H6= 76.748 H6-C3-H8= 89.3093 H6-C4-H8= 89.3943 Br5-H6-H8= 99.0637 C1-H7-H8= 73.603 C2-H7-H8= 66.6555 H7-C3-H8=108.6243 C4-H8-H7= 66.9845 Br5-H7-H8=102.4419 H6-H8-H7= 89.9254 C1-C2-O9=133.6947 C3-C1-O9= 63.6899 C3-C2-O9=133.6947 C4-C1-O9=107.9495 C4-C2-O9=178.3594 C4-C3-O9=107.9495 Br5-C1-O9=122.8015 Br5-C3-O9=122.8015 H6-C1-O9=117.6573 H6-C2-O9=161.072 H6-C3-O9=117.6573 C1-O9-H7= 65.2623 H7-C2-O9=118.5739 H7-C3-O9=104.3038 C4-H7-O9= 77.9138 Br5-H7-O9=108.485 C1-O9-H8= 66.1001 H8-C2-O9=117.3836 H8-C3-O9=103.5809 C4-H8-O9= 78.2197 H6-H8-O9= 96.3063 H7-H8-O9= 72.9253 C2-C1-H10=114.2856 C3-C1-H10=126.7466 C3-C2-H10=104.7475 C4-C1-H10=115.2152 C4-C2-H10= 61.8929 C3-C4-H10=103.0649 Br5-C1-H10=129.9121 Br5-C3-H10= 78.2442 Br5-C4-H10=126.9824 H6-C1-H10= 89.3093 C2-H10-H6= 76.748 C3-H6-H10= 78.701 H6-C4-H10= 89.3943 Br5-H6-H10= 99.0637 H7-C1-H10=144.2453 H7-C2-H10=124.0389 H7-C3-H10=141.4795 H7-C4-H10=121.0872 H8-C1-H10=109.8237 H8-C2-H10=105.1772 H8-C3-H10=109.8237 H8-C4-H10=103.5122 H8-H6-H10= 90.453 O9-C1-H10=103.5809 O9-C2-H10=117.3836 C3-O9-H10= 66.1001 C4-H10-O9= 78.2197 H6-H10-O9= 96.3063 H7-O9-H10= 82.6884 H8-O9-H10= 73.175 C2-C1-H11=113.8739 C3-C1-H11=124.5825 C3-C2-H11=103.6664 C4-C1-H11=115.8652 C4-C2-H11= 62.1863 C3-C4-H11=101.4687 C1-H11-Br5= 79.808 C2-H11-Br5= 90.0562 C3-H11-Br5= 60.1527 Br5-C4-H11= 89.3594 H6-C1-H11=128.9013 H6-C2-H11= 71.2066 H6-C3-H11= 69.8315 H6-C4-H11=128.5074 H6-Br5-H11= 67.1603 H7-C1-H11=107.0561 H7-C2-H11=102.7028 H7-C3-H11=107.0561 H7-C4-H11=100.3256 H7-Br5-H11= 70.9588 H8-C1-H11=141.4795 H8-C2-H11=124.0389 H8-C3-H11=144.2453 H8-C4-H11=121.0872 O9-C1-H11=104.3038 O9-C2-H11=118.5739 C3-O9-H11= 65.2623 C4-H11-O9= 77.9138 Br5-H11-O9=108.485 H7-O9-H11= 71.2297 H8-O9-H11= 82.6884 H10-C1-H11=108.6243 C2-H11-H10= 66.6555 C3-H11-H10= 73.603 C4-H10-H11= 66.9845 Br5-H11-H10=102.4419 H6-H10-H11= 89.9254 O9-H10-H11= 72.9253 Dihedral angles: C4-C1-C2-C3= 1.69 Br5-C3-C2-C1= 30.85 Br5-C4-C1-C2=-120.35 Br5-C4-C3-C1= 118.67 Br5-C4-C3-C2= 120.35 H6-C3-C2-C1= -24.85 H6-C4-C1-C2= 117.54 H6-C4-C3-C1=-119.22 H6-C4-C3-C2=-117.54 Br5-H6-C1-C2=-102.64 Br5-H6-C3-C1= 83.12 Br5-H6-C3-C2= 102.64 H6-C4-Br5-C1= 127.79 H6-C4-Br5-C3=-127.79 H7-C3-C2-C1= 115.8 H7-C2-C1-C4= 26.33 H7-C3-C4-C1=-113.98 H7-C3-C4-C2=-115.65 Br5-H7-C2-C1= 5.98 Br5-H7-C3-C1= -53.68 Br5-H7-C3-C2=-102.74 H7-C4-Br5-C1=-102.38 H7-C2-C4-Br5= -62.01 H7-C3-C4-Br5= 4.69 H7-C2-C1-H6= 49.49 H7-C3-H6-C1=-112.33 H7-C3-H6-C2=-131.84 H7-C4-H6-C1= 131.34 H7-C2-C4-H6= 117.99 H7-C3-C4-H6= 126.81 H7-C1-H6-Br5= -66.83 H7-C2-H6-Br5= -55.59 H7-C3-H6-Br5= -29.21 H7-C4-H6-Br5=-101.11 H8-C3-C2-C1=-118.55 H8-C2-C1-C4= -22.32 H8-C3-C4-C1= 117.67 H8-C3-C4-C2= 115.99 H8-C2-C1-Br5= -54.86 H8-C3-Br5-C1= 120.33 H8-C4-Br5-C1=-131.68 H8-C2-C4-Br5=-115.78 H8-C3-C4-Br5=-123.67 H8-C2-C1-H6= 0.83 H8-C3-H6-C1= 134.05 H8-C3-H6-C2= 114.54 H8-C4-H6-C1= 104.2 H8-C2-C4-H6= 64.22 H8-C3-C4-H6= -1.55 H8-H6-Br5-C1= -76.33 Br5-H6-H8-C2= 76.36 H8-C3-H6-Br5=-142.83 H8-C4-H6-Br5=-128.24 H8-H7-C2-C1= -97.56 H8-C3-H7-C1=-177.66 H8-C3-H7-C2=-128.59 H7-H8-C4-C1= -93.49 H8-H7-C2-C4= -76.3 H8-C3-H7-C4= 131.53 H8-H7-Br5-C1= 62.62 H8-C3-H7-Br5= 128.67 H7-H8-C4-Br5= 42.54 H7-H8-H6-C1= -65.07 H6-H8-H7-C2= 75.53 H7-H8-C4-H6= 150.47 H7-H8-H6-Br5= 10.77 O9-C2-C3-C1= 179.43 O9-C2-C1-C4=-177.73 O9-C1-C4-C3= -2.49 O9-C2-C3-C4= 177.73 O9-C2-C1-Br5= 149.73 O9-C1-C3-Br5=-148.13 O9-C2-C3-Br5=-149.73 O9-C1-C4-Br5=-121.16 O9-C2-C4-Br5= 180. O9-C3-C4-Br5= 121.16 O9-C2-C1-H6=-154.58 O9-C1-C3-H6= 151.32 O9-C2-C3-H6= 154.58 O9-C1-C4-H6= 116.73 O9-C2-C4-H6= 0. O9-C3-C4-H6=-116.73 O9-C1-H6-Br5=-112.18 O9-C2-H6-Br5= 180. O9-C3-H6-Br5= 112.18 O9-C2-H7-C1=-160.39 O9-C1-C3-H7= -89.65 O9-C2-C3-H7= -64.77 O9-C1-C4-H7= -26.43 O9-C2-H7-C4= 178.35 O9-C3-H7-C4=-118.49 Br5-H7-O9-C1= 14.38 O9-C2-H7-Br5=-154.4 O9-C3-H7-Br5=-121.36 O9-H7-C4-Br5= 136.94 H7-O9-C1-H6= 47.51 O9-H7-C4-H6=-114.79 O9-H7-Br5-H6= -65.41 O9-C2-H8-C1= 160.19 O9-C1-C3-H8= 87.58 O9-C2-C3-H8= 60.88 O9-C1-C4-H8= 21.07 O9-C2-H8-C4= 178.34 O9-C3-H8-C4= 117.66 H8-O9-C1-Br5= -54.51 O9-H8-C4-Br5= 118.81 O9-C1-H6-H8= -10.27 O9-C2-H8-H6= 159.43 O9-C3-H8-H6= 118.34 O9-H8-C4-H6=-133.26 O9-H8-H6-Br5= 83.58 H7-H8-O9-C1= 80.54 O9-C2-H7-H8= 102.05 O9-C3-H8-H7=-110.46 O9-H8-H7-C4= -84.17 O9-H8-H7-Br5=-105.69 H10-C1-C2-C3= 118.55 H10-C1-C4-C2=-115.99 H10-C1-C4-C3=-117.67 H10-C2-C3-C4= 22.32 H10-C1-C3-Br5= 124.29 H10-C2-C3-Br5= 54.86 H10-C1-C4-Br5= 123.67 H10-C2-C4-Br5= 115.78 H10-C4-Br5-C3= 131.68 H10-C1-H6-C2=-114.54 H10-C1-C3-H6= 63.75 H10-C2-C3-H6= -0.83 H10-C1-C4-H6= 1.55 H10-C2-C4-H6= -64.22 H10-C4-H6-C3=-104.2 H10-C1-H6-Br5= 142.83 Br5-H6-H10-C2= -76.36 H10-H6-Br5-C3= 76.33 H10-C4-H6-Br5= 128.24 H10-C1-C2-H7= 143.18 H10-C1-C3-H7=-177.23 H10-C2-C3-H7= 139.82 H10-C1-C4-H7=-141.61 H10-C2-H7-C4= -2.36 H10-C4-C3-H7=-137.54 H10-C1-H7-Br5= 117.7 H10-C2-H7-Br5= 24.89 H10-C3-H7-Br5= -54.97 H10-C4-H7-Br5=-134.09 H7-C2-H10-H6= 21.27 H10-H6-C3-H7=-131.11 H10-H6-Br5-H7= 85. H10-C1-C2-H8= 94.53 H10-C1-C3-H8= 0. H10-C2-C3-H8= -94.53 H10-C1-C4-H8= -94.1 H10-C2-H8-C4= 45.71 H10-C4-C3-H8= 94.1 H10-C1-H6-H8=-115.27 H10-C2-H8-H6= 26.8 H10-H6-C3-H8= 115.27 H10-C4-H8-H6= 89.23 H10-C1-H7-H8= 2.38 H10-C2-H7-H8= -78.66 H10-C3-H8-H7=-177.59 H10-C4-H8-H7=-120.3 H10-H6-H8-H7= -88.48 H10-C1-C2-O9= -60.88 H10-C1-O9-C3= 124.55 H10-C2-O9-C3= 153.05 H10-C4-C3-O9= -21.07 H10-O9-C3-Br5= 54.51 O9-H10-C4-Br5=-118.81 O9-C2-H10-H6=-159.43 H10-H6-C3-O9= 10.27 O9-H10-C4-H6= 133.26 O9-H10-H6-Br5= -83.58 H10-C1-O9-H7= 143.98 H10-C2-O9-H7=-179.34 H10-O9-C3-H7= 140.67 O9-H10-C4-H7= -2.85 H10-O9-H7-Br5= 26.65 H7-O9-H10-H6= 20.56 H10-C1-O9-H8= 105.71 H10-C2-O9-H8= 126.9 H10-O9-C3-H8=-105.71 O9-H10-C4-H8= 44.03 O9-H10-H6-H8= 15.67 H10-O9-H8-H7= 101.68 H11-C1-C2-C3=-115.8 H11-C1-C4-C2= 115.65 H11-C1-C4-C3= 113.98 H11-C2-C3-C4= -26.33 Br5-H11-C1-C2= 102.74 Br5-H11-C1-C3= 53.68 Br5-H11-C2-C3= -5.98 H11-C1-C4-Br5= -4.69 H11-C2-C4-Br5= 62.01 H11-C4-Br5-C3= 102.38 H11-C1-H6-C2= 131.84 H11-C1-C3-H6=-119.03 H11-C2-C3-H6= -49.49 H11-C1-C4-H6=-126.81 H11-C2-C4-H6=-117.99 H11-C4-H6-C3=-131.34 H11-C1-H6-Br5= 29.21 H11-C2-H6-Br5= 55.59 H11-C3-H6-Br5= 66.83 H11-C4-H6-Br5= 101.11 H11-C1-C2-H7= -91.17 H11-C1-C3-H7= 0. H11-C2-C3-H7= 91.17 H11-C1-C4-H7= 90.03 H11-C2-H7-C4= -48.72 H11-C4-C3-H7= -90.03 H11-C1-H7-Br5= -66.1 H11-C2-H7-Br5= -21.48 H11-C3-H7-Br5= -53.68 H11-C4-H7-Br5= -89.23 H11-C1-C2-H8=-139.82 H11-C1-C3-H8= 177.23 H11-C2-C3-H8=-143.18 H11-C1-C4-H8= 137.54 H11-C2-H8-C4= -2.36 H11-C4-C3-H8= 141.61 H8-C1-H11-Br5= 54.97 H8-C2-H11-Br5= -24.89 H8-C3-H11-Br5=-117.7 H11-C1-H6-H8= 131.11 H11-C2-H8-H6= -21.27 H11-C3-H8-H6= 52.64 H11-C4-H8-H6= 136.11 H11-Br5-H6-H8= -85. H11-C1-H7-H8= 178.57 H11-C2-H7-H8=-125.02 H11-C3-H8-H7=-176.16 H11-C4-H8-H7= -73.42 H11-Br5-H7-H8= 82.38 H11-C1-C2-O9= 64.77 H11-C1-O9-C3=-121.83 H11-C2-O9-C3=-153.18 H11-C4-C3-O9= 26.43 O9-C1-H11-Br5= 121.36 O9-C2-H11-Br5= 154.4 Br5-H11-O9-C3= -14.38 O9-H11-C4-Br5=-136.94 H11-O9-C3-H6= -47.51 O9-H11-C4-H6= 114.79 O9-H11-Br5-H6= 65.41 H11-C1-O9-H7=-102.4 H11-C2-O9-H7=-125.57 H11-O9-C3-H7= 102.4 O9-H11-C4-H7= -47.7 H11-O9-H7-Br5= -7.13 H11-C1-O9-H8=-140.67 H11-C2-O9-H8=-179.34 H11-O9-C3-H8=-143.98 H11-C4-H8-O9= 2.85 H8-O9-H11-Br5= -26.65 H11-O9-H8-H6= -20.56 H11-O9-H8-H7= 67.41 H11-C1-H10-C2=-128.36 H11-C1-H10-C3=-177.59 H10-H11-C2-C3= 97.56 H11-C1-H10-C4= 131.88 H10-H11-C2-C4= 76.3 H11-H10-C4-C3= 93.49 H10-C1-H11-Br5=-128.67 H10-H11-Br5-C3= -62.62 H11-H10-C4-Br5= -42.54 H11-C1-H10-H6= 131.2 H6-H10-H11-C2= -75.53 H11-H10-H6-C3= 65.07 H11-H10-C4-H6=-150.47 H11-H10-H6-Br5= -10.77 H10-H11-C2-H7= 125.02 H10-H11-C3-H7=-178.57 H11-H10-C4-H7= 73.42 H10-H11-Br5-H7= -82.38 H10-H11-C2-H8= 78.66 H10-H11-C3-H8= -2.38 H11-H10-C4-H8= 120.3 H11-H10-H6-H8= 88.48 H11-C1-H10-O9=-110.46 H10-H11-C2-O9=-102.05 H11-H10-O9-C3= -80.54 O9-H10-H11-Br5= 105.69 H11-H10-O9-H7= -67.41 H11-H10-O9-H8=-101.68 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 0.9749 Y= 1.2285 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 0.9297 Y= 1.3825 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.8127 Y= 1.8683 Z= -0.0001 ================================================== Magnetic-Field Properties Data Sources ================================================== Available properties: --------------------- - Nuclear quadrupole tensors ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- Baa, Bbb, Bcc : eigenvalues V(a), V(b), V(c): eigenvectors ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -7.6168 560.170 199.883 186.853 0.9153 -0.4027 -0.0000 5 Br(79) Bbb 3.8045 -279.796 -99.838 -93.330 0.4027 0.9153 -0.0000 Bcc 3.8123 -280.374 -100.044 -93.523 0.0000 0.0000 1.0000 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -7.5928 558.405 199.253 186.264 0.9059 -0.4235 -0.0000 5 Br(79) Bbb 3.7915 -278.840 -99.497 -93.011 0.4235 0.9059 0.0000 Bcc 3.8013 -279.566 -99.756 -93.253 -0.0000 -0.0000 1.0000 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -7.5672 556.525 198.582 185.637 0.8804 -0.4743 0.0000 5 Br(79) Bbb 3.7646 -276.864 -98.792 -92.352 0.4743 0.8804 0.0001 Bcc 3.8026 -279.661 -99.790 -93.285 -0.0001 -0.0001 1.0000 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 2 3 16 -4.836 -13.440 4.506 5 9 14 1.002 26.831 8043.144 10 13 13 -11.982 44.796 9.145 17 18 16 3.940 -14.486 11.249 18 4 21 7.395 -18.263 4.298 20 9 27 0.514 8.149 508.653 24 25 15 -2.471 -8.337 5.005 7 Active Fermi resonances over 7 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 2 2 68.91076 -23.635 2 2 3 3 93.83758 -60.186 3 3 18 18 8.61918 -58.840 5 5 19 19 36.00070 -15.370 6 6 20 20 2.39611 -20.002 7 7 21 21 93.18655 -10.205 17 17 2 2 8.93352 -61.099 7 Active 2-2 Darling-Dennison resonances over 7 (1-1) I J Freq. Diff. Darl. Denn. 1 2 34.45538 20.075 2 3 46.91879 -14.008 6 8 98.80339 -20.763 13 14 89.30271 -13.307 20 21 70.47701 14.212 5 Active 1-1 Darling-Dennison resonances over 5 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.168556D-05 0.000000D+00 4 0.133845D-03 0.104176D-03 0.109339D-04 0.000000D+00 5 0.222782D-05 0.630297D-03 0.151277D-05 0.305433D-05 0.000000D+00 6 0.487076D-01 0.210295D-01 0.146499D-01 0.446213D-03 0.232098D-02 7 0.102659D-01 0.374568D-01 0.788790D-03 0.584367D-04 0.513411D-02 8 0.269508D-01 0.208388D-03 0.364585D-01 0.107960D-01 0.949808D-02 9 0.108422D-01 0.306712D-04 0.747768D-03 0.104640D-01 0.146199D-03 10 0.250538D-03 0.250219D-02 0.809962D-03 0.000000D+00 0.657343D-03 11 0.000000D+00 0.387559D-02 0.189827D-03 0.472023D-03 0.497570D-03 12 0.706071D-03 0.256079D-02 0.000000D+00 0.118216D-02 0.368368D-03 13 0.623788D-03 0.105810D-03 0.160027D-01 0.996839D-02 0.455985D-02 14 0.207166D-03 0.477649D-04 0.140263D-01 0.724612D-01 0.464460D-02 15 0.560276D-03 0.323379D-03 0.454262D-02 0.154345D-01 0.107929D-02 16 0.687927D-02 0.441620D-03 0.420002D-02 0.133812D+00 0.379216D-02 17 0.213257D-04 0.139763D-05 0.779755D-03 0.163039D-03 0.693719D+00 18 0.217044D-04 0.723497D-03 0.158275D-05 0.114691D-03 0.103016D-01 19 0.727942D-01 0.632189D+00 0.691804D-02 0.495961D-04 0.716189D-04 20 0.586469D+00 0.446761D-01 0.314400D-01 0.205320D-02 0.223970D-02 21 0.345044D-01 0.605622D-02 0.439888D-01 0.345394D-03 0.781470D-01 22 0.358409D-01 0.591523D-02 0.243437D-02 0.410434D-01 0.308682D-03 23 0.683164D-01 0.699748D-01 0.159201D-01 0.155772D-01 0.251121D-02 24 0.389893D-01 0.293737D-01 0.332429D-02 0.735676D-02 0.264473D-04 25 0.207618D-01 0.176282D-01 0.107033D+01 0.950458D-05 0.407199D-03 26 0.576120D-02 0.140531D-02 0.436859D-01 0.515161D-01 0.395884D-02 27 0.250812D-02 0.109786D-02 0.143965D+00 0.188747D-01 0.458209D-03 6 7 8 9 10 6 0.000000D+00 7 0.230971D-02 0.000000D+00 8 0.188102D-04 0.132318D-03 0.000000D+00 9 0.113405D-02 0.167666D-01 0.000000D+00 0.000000D+00 10 0.742522D-03 0.184820D-02 0.647209D-03 0.374523D-02 0.000000D+00 11 0.139520D-02 0.160116D-02 0.344003D-03 0.934482D-02 0.543459D-03 12 0.345563D-04 0.348043D-05 0.538104D-02 0.190309D-02 0.250557D-04 13 0.000000D+00 0.908697D-04 0.166710D-03 0.288609D-02 0.180339D-01 14 0.147731D-03 0.970436D-02 0.000000D+00 0.424160D-03 0.167434D-02 15 0.718118D-03 0.983825D-03 0.925645D-04 0.214160D-03 0.517664D-02 16 0.000000D+00 0.409197D-02 0.244314D-03 0.212954D-03 0.656067D-02 17 0.142523D-01 0.136824D-01 0.162085D-01 0.787787D-02 0.656794D-02 18 0.661295D-02 0.692743D-01 0.186948D-01 0.296926D+00 0.291192D-01 19 0.108234D-01 0.523342D-01 0.672979D-02 0.638269D-02 0.221507D-02 20 0.459913D-01 0.301689D-02 0.236392D-01 0.357687D-01 0.155969D-01 21 0.210384D-02 0.113296D-04 0.144793D-02 0.105096D-02 0.171615D-02 22 0.138538D-03 0.649837D-02 0.437532D-01 0.184284D+00 0.641464D-02 23 0.143624D-01 0.248038D-02 0.396208D-01 0.215887D-01 0.532607D-03 24 0.139885D-01 0.186022D-01 0.185701D-01 0.798991D-01 0.510707D-02 25 0.187080D-01 0.615232D-02 0.394391D-01 0.518662D-02 0.337150D-01 26 0.484107D-02 0.112275D-01 0.111728D-01 0.429499D-02 0.423475D-01 27 0.317852D-02 0.347601D-02 0.458516D-02 0.170285D-02 0.100127D+00 11 12 13 14 15 11 0.000000D+00 12 0.465858D-03 0.000000D+00 13 0.189068D-01 0.211543D-02 0.000000D+00 14 0.301433D-02 0.292352D-02 0.138722D-03 0.000000D+00 15 0.874999D-02 0.175095D-02 0.111892D-02 0.112813D-03 0.000000D+00 16 0.133543D-02 0.319257D+00 0.494417D-02 0.362309D-02 0.110935D-01 17 0.388501D-02 0.576413D-03 0.266623D-01 0.849383D-02 0.541250D-02 18 0.472658D-02 0.224656D-01 0.218411D+00 0.747391D+00 0.642074D-01 19 0.415614D-02 0.430245D-02 0.923272D-03 0.328496D-03 0.226362D-03 20 0.533521D-02 0.557765D-02 0.535746D-02 0.914271D-02 0.165192D-02 21 0.530297D-03 0.243656D-03 0.210396D-02 0.525043D-03 0.136435D-02 22 0.132213D-01 0.395420D-01 0.964961D-02 0.338839D+00 0.426602D-02 23 0.164463D-01 0.473556D-02 0.117043D+00 0.314376D-01 0.240070D-01 24 0.654829D-01 0.301130D-02 0.173444D+00 0.226089D-01 0.474954D-01 25 0.168813D-01 0.854610D-03 0.893402D-02 0.343895D-02 0.108156D-02 26 0.233574D-02 0.150659D-01 0.394047D-01 0.570429D-01 0.499244D-01 27 0.322768D-01 0.503424D-01 0.956812D-01 0.109285D-01 0.220453D-01 16 17 18 19 20 16 0.000000D+00 17 0.316762D-02 0.000000D+00 18 0.583186D+00 0.140892D-05 0.000000D+00 19 0.226163D-03 0.292759D-03 0.114700D-05 0.000000D+00 20 0.344141D-02 0.240791D-02 0.318553D-02 0.219703D-02 0.000000D+00 21 0.542714D-02 0.593077D-01 0.521383D-02 0.735341D-03 0.873681D-03 22 0.139259D+00 0.248915D-03 0.825188D-02 0.320085D-02 0.360345D-04 23 0.126194D-01 0.826802D-04 0.414547D-01 0.126068D-01 0.105408D-05 24 0.620707D-02 0.637142D-05 0.172735D-01 0.542851D-02 0.321777D-03 25 0.307797D-02 0.411352D-03 0.357886D-02 0.154776D-02 0.246026D-02 26 0.553480D+00 0.397347D-02 0.107080D-05 0.323680D-03 0.364102D-03 27 0.716626D+00 0.944017D-03 0.762420D-04 0.323474D-04 0.314398D-03 21 22 23 24 25 21 0.000000D+00 22 0.198586D-03 0.000000D+00 23 0.825860D-03 0.114359D-03 0.000000D+00 24 0.123098D-05 0.106933D-03 0.332149D-04 0.000000D+00 25 0.211256D-01 0.669593D-03 0.227188D-02 0.936861D-03 0.000000D+00 26 0.113437D-02 0.239785D-03 0.978107D-04 0.152315D-02 0.839669D-03 27 0.626966D-03 0.332888D-04 0.192332D-02 0.855264D-02 0.933122D-05 26 27 26 0.000000D+00 27 0.537918D-02 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.109278D+03 2 -0.506643D+02 -0.306396D+02 3 -0.999328D+01 -0.110261D+03 -0.314865D+02 4 0.706789D+00 0.112193D+01 -0.103968D+01 -0.214271D+02 5 0.225755D+01 0.204792D+02 0.256014D+02 -0.175159D+00 -0.509465D+01 6 0.814147D+02 0.134310D+02 0.956452D+01 -0.580097D+00 -0.194517D+01 7 0.363775D+01 0.315953D+02 0.265145D+02 -0.109880D+01 -0.404562D+01 8 0.312014D+02 0.153714D+02 0.176414D+02 0.158820D+00 -0.227543D+01 9 0.146096D+02 0.141504D+02 0.133314D+02 0.727350D+00 -0.106758D+02 10 0.226486D+01 0.350512D+01 0.265479D+01 -0.353028D+00 -0.215047D+01 11 0.540276D+00 0.302752D+01 0.202639D+01 0.108478D+01 -0.421801D+00 12 0.601039D+00 0.258471D+01 0.264064D+01 -0.249421D+01 -0.516623D+00 13 0.209670D+01 0.200847D+02 0.224047D+02 0.132660D+01 -0.833578D+01 14 0.460109D+01 0.455228D+02 0.503140D+02 0.149704D+02 -0.226686D+02 15 0.261460D+01 0.615740D+01 0.722485D+01 0.310410D+01 -0.244657D+01 16 0.158866D+02 0.333240D+02 0.366892D+02 0.461242D+02 -0.192257D+02 17 -0.112122D+02 -0.129859D+03 -0.119238D+03 0.283349D-01 0.209117D+02 18 -0.999202D+01 -0.109900D+03 -0.126792D+03 -0.429124D-01 0.243963D+02 19 0.198985D+01 0.193080D+02 0.229297D+02 -0.105329D+00 -0.179932D+02 20 0.897472D+02 0.125765D+02 0.329330D+01 -0.307724D+00 -0.165114D+01 21 0.858305D+01 0.303948D+02 0.354757D+02 -0.296663D+00 -0.396901D+01 22 0.354979D+01 0.429057D+01 0.371922D+01 -0.450354D+01 -0.119015D+01 23 0.181625D+02 0.210716D+02 0.198940D+02 -0.460978D+01 -0.270488D+01 24 0.910990D+01 0.991789D+01 0.951335D+01 -0.185417D+01 -0.176154D+01 25 0.117240D+02 0.484682D+02 0.519943D+02 0.219281D+01 -0.300405D+02 26 0.182231D+01 0.590451D+01 0.562162D+01 0.516342D+01 -0.217384D+01 27 0.606368D+00 0.946977D+01 0.937206D+01 0.511280D+01 -0.388012D+01 6 7 8 9 10 6 -0.133705D+02 7 -0.375259D+01 -0.825357D+01 8 -0.232328D+02 -0.776500D+01 -0.407976D+01 9 -0.969129D+01 -0.305844D+01 -0.540103D+01 -0.182698D+01 10 -0.182371D+01 -0.553893D+01 -0.247148D+01 -0.622265D+00 -0.341865D+01 11 -0.567168D+00 -0.584890D+01 -0.194061D+01 -0.106541D+01 -0.373766D+01 12 -0.101105D+01 -0.316397D+01 -0.236314D+01 -0.123276D+01 -0.308257D+01 13 -0.512190D+01 -0.718299D+01 -0.806589D+01 -0.559260D+01 -0.754284D+00 14 -0.307865D+01 -0.164145D+02 -0.109143D+02 -0.153540D+02 -0.612121D+00 15 -0.145093D+01 -0.223312D+01 -0.307728D+01 -0.221327D+01 -0.979580D+00 16 -0.905485D+01 -0.675210D+01 -0.114310D+02 -0.135088D+02 -0.152973D+01 17 0.605553D+01 0.333945D+02 0.134206D+02 0.139860D+02 0.347278D+01 18 0.976724D+01 0.270176D+02 0.177709D+02 0.130414D+02 0.267022D+01 19 -0.154705D+01 -0.406492D+01 -0.209604D+01 -0.113367D+02 -0.161081D+01 20 -0.123115D+02 -0.489406D+01 -0.521881D+01 -0.326957D+01 -0.480846D+01 21 -0.845583D+01 -0.268630D+02 -0.144770D+02 -0.329124D+01 -0.342574D+01 22 -0.200994D+01 -0.580947D+01 -0.321905D+01 -0.182738D+01 -0.552617D+01 23 -0.601716D+01 -0.152936D+02 -0.922395D+01 -0.338990D+01 -0.499464D+01 24 -0.496667D+01 -0.874263D+01 -0.524579D+01 -0.224914D+01 -0.139559D+02 25 -0.490249D+01 -0.104993D+02 -0.682822D+01 -0.169919D+02 -0.256677D+01 26 -0.241692D+00 -0.243747D+01 0.662980D+00 -0.172620D+01 0.171189D+01 27 0.411566D+00 -0.943749D+00 -0.665841D+00 -0.277725D+01 0.127091D+01 11 12 13 14 15 11 -0.149517D+01 12 -0.336470D+01 -0.116853D+01 13 -0.672270D+01 -0.236451D+00 -0.460908D+01 14 0.760385D+00 -0.129675D+01 -0.925789D+01 -0.194104D+02 15 -0.665797D+00 0.195457D+01 -0.645280D+01 -0.887476D+01 -0.744378D+00 16 0.276998D+01 0.187241D+01 -0.930667D+01 -0.762061D+02 -0.934246D+01 17 0.329054D+01 0.276633D+01 0.218617D+02 0.494276D+02 0.647262D+01 18 0.200909D+01 0.266367D+01 0.222388D+02 0.497680D+02 0.720533D+01 19 -0.170645D+00 -0.917622D+00 -0.811396D+01 -0.204152D+02 -0.241637D+01 20 -0.135056D+01 -0.109658D+01 -0.238798D-01 -0.220802D+01 -0.130064D+00 21 -0.270111D+01 0.133928D+01 -0.906127D+01 -0.162792D+02 -0.303750D+01 22 -0.587185D+01 -0.772525D+01 -0.215957D+01 -0.282398D+01 -0.562992D+00 23 -0.433637D+01 -0.189564D+01 -0.786941D+01 -0.102796D+02 -0.281510D+01 24 -0.243773D+01 -0.326951D+01 -0.410932D+01 -0.295661D+01 -0.122192D+01 25 -0.168680D+01 -0.417061D+01 -0.152317D+02 -0.678703D+02 -0.656507D+01 26 -0.750013D+00 -0.391543D+01 -0.291984D+01 -0.764391D+01 -0.203272D+01 27 -0.586375D+00 0.140540D+01 -0.548192D+01 -0.104871D+02 -0.873777D+00 16 17 18 19 20 16 -0.363193D+02 17 0.346756D+02 -0.353662D+02 18 0.362950D+02 -0.119246D+03 -0.317786D+02 19 -0.191125D+02 0.222633D+02 0.239006D+02 -0.427103D+01 20 -0.277848D+01 0.415204D+01 0.332369D+01 -0.149123D+01 -0.157466D+02 21 -0.920334D+01 0.324990D+02 0.361291D+02 -0.390293D+01 -0.706697D+01 22 -0.847854D+00 0.433999D+01 0.378568D+01 -0.101746D+01 -0.378594D+01 23 -0.273086D+01 0.215702D+02 0.198720D+02 -0.984555D+00 -0.141323D+02 24 -0.119052D+01 0.984807D+01 0.951224D+01 -0.196036D+00 -0.968581D+01 25 -0.556060D+02 0.522349D+02 0.528317D+02 -0.323406D+02 -0.606394D+01 26 -0.682767D+01 0.630851D+01 0.564219D+01 -0.221235D+01 -0.859925D+00 27 -0.876951D+01 0.103863D+02 0.939706D+01 -0.452833D+01 0.361746D+00 21 22 23 24 25 21 -0.780677D+01 22 -0.463871D+01 -0.241450D+01 23 -0.177842D+02 -0.513114D+01 -0.445389D+01 24 -0.940318D+01 -0.507747D+01 -0.757100D+01 -0.471460D+01 25 -0.105015D+02 -0.408922D+01 -0.632230D+01 -0.216647D+01 -0.222656D+02 26 0.336932D+00 -0.528874D+01 -0.141279D+01 0.101576D+00 -0.978182D+01 27 -0.332821D+01 0.159281D+01 -0.372148D+01 -0.331946D+01 -0.915858D+01 26 27 26 -0.143215D+01 27 -0.370232D+01 -0.220590D+01 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.588166D+02 2 0.273037D+02 0.163287D+02 3 0.535092D+01 0.598516D+02 0.170328D+02 4 -0.951849D-01 -0.319288D+00 -0.258054D+00 0.114008D+02 5 -0.299624D+01 -0.300223D+02 -0.265216D+02 -0.262683D+00 0.690232D+00 6 -0.858731D+02 -0.152631D+02 -0.113177D+02 -0.291303D+00 0.862127D+00 7 -0.541931D+01 -0.339972D+02 -0.263544D+02 -0.366868D+00 0.231922D+01 8 -0.340213D+02 -0.185213D+02 -0.216472D+02 -0.234035D+01 0.123432D+01 9 -0.157835D+02 -0.167739D+02 -0.160567D+02 -0.199917D+01 0.655498D+01 10 -0.179883D+01 -0.364582D+01 -0.260817D+01 0.598281D+00 0.859900D+00 11 -0.788437D+00 -0.308112D+01 -0.235297D+01 0.619724D+00 0.116951D+00 12 -0.484854D+00 -0.275349D+01 -0.257979D+01 0.455824D+00 0.823534D+00 13 -0.276324D+01 -0.201076D+02 -0.227095D+02 -0.141242D+01 0.827259D+01 14 -0.430568D+01 -0.464230D+02 -0.504859D+02 -0.172987D+02 0.218235D+02 15 -0.187540D+01 -0.597186D+01 -0.696823D+01 -0.342889D+01 0.265417D+01 16 -0.149317D+02 -0.336455D+02 -0.361363D+02 -0.459039D+02 0.181794D+02 17 0.620424D+01 0.690536D+02 0.649376D+02 -0.343962D+00 -0.326336D+02 18 0.533501D+01 0.597698D+02 0.684279D+02 -0.299047D+00 -0.265111D+02 19 -0.298988D+01 -0.305930D+02 -0.265895D+02 -0.351646D+00 0.192009D+01 20 -0.973303D+02 -0.141107D+02 -0.414924D+01 -0.176587D+00 0.214772D+00 21 -0.933892D+01 -0.349938D+02 -0.362726D+02 -0.838652D+00 0.265210D+01 22 -0.480096D+01 -0.557623D+01 -0.488652D+01 -0.369454D+01 -0.386413D+00 23 -0.194545D+02 -0.228119D+02 -0.235685D+02 -0.196299D+01 0.186597D+01 24 -0.101616D+02 -0.105071D+02 -0.103004D+02 -0.131064D+01 0.995732D+00 25 -0.106676D+02 -0.531009D+02 -0.569447D+02 -0.120140D+01 0.267525D+02 26 -0.182435D+01 -0.615092D+01 -0.571062D+01 -0.909188D+01 0.184081D+01 27 -0.103121D+01 -0.909136D+01 -0.973264D+01 -0.558187D+01 0.478483D+01 6 7 8 9 10 6 0.851525D+01 7 0.194693D+01 0.477560D+01 8 0.174527D+02 0.533301D+01 0.304828D+01 9 0.809940D+01 0.229180D+01 0.450090D+01 0.998230D+00 10 0.543564D+00 0.308654D+01 0.387942D+00 0.498184D+00 0.168114D+01 11 -0.502596D+00 0.123726D+01 -0.128945D+00 -0.120315D+00 -0.177542D+00 12 0.258301D+00 0.113862D+01 0.000000D+00 0.176890D+00 0.132033D+01 13 0.418359D+01 0.637359D+01 0.536100D+01 0.598686D+01 0.892054D+00 14 0.362585D+01 0.147583D+02 0.105001D+02 0.132272D+02 0.707896D+00 15 0.170885D+01 0.175743D+01 0.215890D+01 0.230042D+01 -0.282214D+00 16 0.828624D+01 0.738814D+01 0.102581D+02 0.137781D+02 -0.941526D+00 17 -0.797258D+01 -0.371399D+02 -0.167030D+02 -0.167805D+02 -0.376432D+01 18 -0.114632D+02 -0.261308D+02 -0.218963D+02 -0.161528D+02 -0.261694D+01 19 0.783116D+00 0.226892D+01 0.116943D+01 0.651523D+01 0.537849D+00 20 0.121398D+02 0.269823D+01 0.515520D+01 0.195855D+01 0.147614D+01 21 0.520704D+01 0.171117D+02 0.107604D+02 0.307756D+01 0.177876D+01 22 0.108820D+01 0.362808D+01 0.614407D+00 -0.862957D+00 0.177006D+01 23 0.649354D+01 0.104400D+02 0.753697D+01 0.255981D+01 0.272114D+01 24 0.261919D+01 0.615109D+01 0.373432D+01 0.110929D+01 0.707443D+01 25 0.423698D+01 0.110662D+02 0.698117D+01 0.124003D+02 0.868491D+00 26 0.344296D+00 0.264934D+01 0.780700D+00 0.140736D+01 -0.977024D+00 27 0.167421D+00 0.173602D+01 0.103284D+01 0.326334D+01 -0.123205D+01 11 12 13 14 15 11 0.697448D-01 12 0.111203D+01 0.378989D-01 13 0.209649D+01 0.112950D+01 0.375418D+01 14 0.521417D+00 0.980878D+00 0.140030D+02 0.196232D+02 15 0.520700D+00 0.263189D+00 0.587945D+01 0.588964D+01 0.645427D+00 16 -0.174652D+01 -0.354213D+01 0.118868D+02 0.739157D+02 0.837516D+01 17 -0.335865D+01 -0.300035D+01 -0.217552D+02 -0.505708D+02 -0.635609D+01 18 -0.234875D+01 -0.259306D+01 -0.228003D+02 -0.507601D+02 -0.699359D+01 19 0.000000D+00 0.756369D+00 0.800049D+01 0.223905D+02 0.258395D+01 20 0.166500D+00 0.404199D+00 0.370276D+00 0.107344D+01 0.110142D+00 21 0.865142D+00 0.980085D+00 0.936572D+01 0.167829D+02 0.303628D+01 22 0.174219D+01 0.317628D+01 0.113562D+01 0.121709D+00 0.396109D+00 23 0.783955D+00 0.134924D+01 0.806961D+01 0.894843D+01 0.282732D+01 24 -0.543760D+00 0.247971D+00 0.268946D+01 0.467502D+01 0.311355D+00 25 0.641825D+00 0.258537D+01 0.184651D+02 0.680731D+02 0.613659D+01 26 0.672842D+00 0.472507D+00 0.234571D+01 0.757805D+01 0.111133D+01 27 -0.896583D+00 0.000000D+00 0.373373D+01 0.118308D+02 0.208917D+01 16 17 18 19 20 16 0.328315D+02 17 -0.354209D+02 0.188380D+02 18 -0.362974D+02 0.648281D+02 0.171940D+02 19 0.185195D+02 -0.331978D+02 -0.265589D+02 0.511811D+00 20 0.241714D+01 -0.562742D+01 -0.410129D+01 0.213039D+00 0.992257D+01 21 0.917842D+01 -0.372510D+02 -0.363164D+02 0.275507D+01 0.394072D+01 22 -0.749365D+00 -0.559776D+01 -0.486905D+01 -0.458918D+00 0.195969D+01 23 0.516893D+01 -0.229711D+02 -0.235072D+02 0.183241D+01 0.103834D+02 24 0.196560D+01 -0.103520D+02 -0.102417D+02 0.818229D+00 0.497288D+01 25 0.509727D+02 -0.573520D+02 -0.564526D+02 0.281422D+02 0.483591D+01 26 0.521321D+01 -0.657394D+01 -0.567078D+01 0.197436D+01 0.714370D+00 27 0.120407D+02 -0.987535D+01 -0.969020D+01 0.495376D+01 0.000000D+00 21 22 23 24 25 21 0.587007D+01 22 0.263217D+01 0.000000D+00 23 0.151399D+02 0.334593D+01 0.341631D+01 24 0.770635D+01 0.217672D+01 0.806103D+01 0.216739D+01 25 0.134175D+02 -0.493474D+00 0.946450D+01 0.513996D+01 0.203939D+02 26 0.304042D+01 0.216655D+01 0.240974D+01 -0.122805D+00 0.667203D+01 27 0.268861D+01 -0.248260D+00 0.168708D+01 0.000000D+00 0.123434D+02 26 27 26 0.971984D+00 27 0.302764D+01 0.114278D+01 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.504610D+02 2 -0.233607D+02 -0.143109D+02 3 -0.464235D+01 -0.504090D+02 -0.144536D+02 4 0.611738D+00 0.802745D+00 -0.129773D+01 -0.100263D+02 5 -0.738686D+00 -0.954251D+01 -0.920235D+00 -0.437839D+00 -0.440442D+01 6 -0.440968D+01 -0.181107D+01 -0.173858D+01 -0.870953D+00 -0.108072D+01 7 -0.177130D+01 -0.236441D+01 0.160917D+00 -0.146560D+01 -0.172127D+01 8 -0.279292D+01 -0.314967D+01 -0.396938D+01 -0.217074D+01 -0.103161D+01 9 -0.116310D+01 -0.262349D+01 -0.272456D+01 -0.126136D+01 -0.412066D+01 10 0.466283D+00 -0.138199D+00 0.474344D-01 0.245253D+00 -0.128991D+01 11 -0.248161D+00 -0.497275D-01 -0.326388D+00 0.170498D+01 -0.304353D+00 12 0.116892D+00 -0.166219D+00 0.608516D-01 -0.203720D+01 0.307279D+00 13 -0.665912D+00 -0.227295D-01 -0.288742D+00 -0.758488D-01 -0.586273D-01 14 0.295621D+00 -0.900190D+00 -0.157878D+00 -0.225589D+01 -0.840497D+00 15 0.739761D+00 0.185865D+00 0.261163D+00 -0.309358D+00 0.208678D+00 16 0.961728D+00 -0.321094D+00 0.557129D+00 0.354099D+00 -0.104250D+01 17 -0.500793D+01 -0.608050D+02 -0.542998D+02 -0.315464D+00 -0.110281D+02 18 -0.465699D+01 -0.501297D+02 -0.583639D+02 -0.341844D+00 -0.210447D+01 19 -0.927241D+00 -0.106527D+02 -0.365288D+01 -0.456926D+00 -0.160731D+02 20 -0.699659D+01 -0.148961D+01 -0.824497D+00 -0.482257D+00 -0.143413D+01 21 -0.721363D+00 -0.459289D+01 -0.752913D+00 -0.113497D+01 -0.123877D+01 22 -0.121533D+01 -0.127975D+01 -0.116486D+01 -0.815703D+01 -0.157626D+01 23 -0.122365D+01 -0.167036D+01 -0.365855D+01 -0.655719D+01 -0.836404D+00 24 -0.101269D+01 -0.559809D+00 -0.783736D+00 -0.315745D+01 -0.765777D+00 25 0.107714D+01 -0.461503D+01 -0.388001D+01 0.991415D+00 -0.328764D+01 26 0.372075D-02 -0.244997D+00 -0.453112D-01 -0.387695D+01 -0.329071D+00 27 -0.422335D+00 0.379512D+00 -0.216618D+00 -0.450189D+00 0.905169D+00 6 7 8 9 10 6 -0.485527D+01 7 -0.180335D+01 -0.347797D+01 8 -0.578007D+01 -0.243185D+01 -0.103148D+01 9 -0.159076D+01 -0.749871D+00 -0.900123D+00 -0.828754D+00 10 -0.127940D+01 -0.245054D+01 -0.208289D+01 -0.120335D+00 -0.173751D+01 11 -0.106837D+01 -0.461004D+01 -0.206921D+01 -0.117638D+01 -0.391466D+01 12 -0.752714D+00 -0.202535D+01 -0.235775D+01 -0.105397D+01 -0.176222D+01 13 -0.938310D+00 -0.809309D+00 -0.270473D+01 0.397149D+00 0.155804D+00 14 0.547345D+00 -0.164641D+01 -0.414196D+00 -0.212642D+01 0.974496D-01 15 0.258635D+00 -0.474702D+00 -0.918285D+00 0.873606D-01 -0.125662D+01 16 -0.768614D+00 0.640127D+00 -0.117274D+01 0.269497D+00 -0.246469D+01 17 -0.190281D+01 -0.373172D+01 -0.326620D+01 -0.278662D+01 -0.284971D+00 18 -0.168933D+01 0.956065D+00 -0.410671D+01 -0.281451D+01 0.824024D-01 19 -0.753110D+00 -0.174366D+01 -0.919876D+00 -0.481505D+01 -0.107074D+01 20 -0.125782D+00 -0.219281D+01 -0.399784D-01 -0.127525D+01 -0.331672D+01 21 -0.324668D+01 -0.975134D+01 -0.371509D+01 -0.212630D+00 -0.164527D+01 22 -0.921602D+00 -0.217489D+01 -0.256089D+01 -0.250605D+01 -0.374969D+01 23 0.490742D+00 -0.485113D+01 -0.164736D+01 -0.808502D+00 -0.227297D+01 24 -0.233348D+01 -0.257293D+01 -0.149290D+01 -0.105996D+01 -0.687634D+01 25 -0.646802D+00 0.573130D+00 0.192381D+00 -0.458644D+01 -0.166456D+01 26 0.107445D+00 0.223101D+00 0.145485D+01 -0.314544D+00 0.777214D+00 27 0.582165D+00 0.795746D+00 0.371585D+00 0.487789D+00 0.138988D+00 11 12 13 14 15 11 -0.142543D+01 12 -0.225221D+01 -0.113063D+01 13 -0.460731D+01 0.895169D+00 -0.854897D+00 14 0.128482D+01 -0.312949D+00 0.474529D+01 0.212811D+00 15 -0.136348D+00 0.221951D+01 -0.572229D+00 -0.298501D+01 -0.989517D-01 16 0.102480D+01 -0.135046D+01 0.258504D+01 -0.228683D+01 -0.956212D+00 17 -0.642221D-01 -0.233443D+00 0.133215D+00 -0.113466D+01 0.121935D+00 18 -0.334934D+00 0.930787D-01 -0.343144D+00 -0.244749D+00 0.275956D+00 19 -0.166489D+00 -0.156951D+00 -0.112548D+00 0.197565D+01 0.167802D+00 20 -0.117872D+01 -0.686807D+00 0.351753D+00 -0.112544D+01 -0.182700D-01 21 -0.183543D+01 0.231961D+01 0.306559D+00 0.504167D+00 0.148323D-03 22 -0.411643D+01 -0.450942D+01 -0.101430D+01 -0.236343D+01 -0.162618D+00 23 -0.353597D+01 -0.541664D+00 0.317241D+00 -0.129977D+01 0.362220D-01 24 -0.291601D+01 -0.301852D+01 -0.124642D+01 0.174102D+01 -0.863074D+00 25 -0.102810D+01 -0.158438D+01 0.324234D+01 0.206242D+00 -0.427399D+00 26 -0.748353D-01 -0.342786D+01 -0.534729D+00 -0.882502D-02 -0.871466D+00 27 -0.145068D+01 0.145574D+01 -0.165251D+01 0.135462D+01 0.123744D+01 16 17 18 19 20 16 -0.348788D+01 17 -0.742215D+00 -0.165281D+02 18 0.580806D+00 -0.544182D+02 -0.145847D+02 19 -0.592860D+00 -0.109342D+02 -0.265832D+01 -0.375922D+01 20 -0.357899D+00 -0.147298D+01 -0.774410D+00 -0.127600D+01 -0.582406D+01 21 -0.194997D-01 -0.469270D+01 -0.182042D+00 -0.114712D+01 -0.312537D+01 22 -0.145796D+01 -0.125753D+01 -0.107511D+01 -0.147318D+01 -0.182621D+01 23 0.245069D+01 -0.140084D+01 -0.359379D+01 0.860459D+00 -0.374887D+01 24 0.781286D+00 -0.503905D+00 -0.712190D+00 0.627622D+00 -0.471261D+01 25 -0.463023D+01 -0.511673D+01 -0.361724D+01 -0.419680D+01 -0.122556D+01 26 -0.106098D+01 -0.261454D+00 -0.285929D-01 -0.237669D+00 -0.145191D+00 27 0.398780D+01 0.511941D+00 -0.293069D+00 0.425468D+00 0.362060D+00 21 22 23 24 25 21 -0.193670D+01 22 -0.200635D+01 -0.241450D+01 23 -0.264345D+01 -0.178510D+01 -0.103759D+01 24 -0.169683D+01 -0.290064D+01 0.490069D+00 -0.254721D+01 25 0.293719D+01 -0.458203D+01 0.314447D+01 0.297443D+01 -0.187177D+01 26 0.337848D+01 -0.312195D+01 0.997048D+00 -0.197062D-01 -0.310895D+01 27 -0.638976D+00 0.134458D+01 -0.203248D+01 -0.331091D+01 0.318484D+01 26 27 26 -0.460171D+00 27 -0.669300D+00 -0.106313D+01 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 -- -- -- -- -- -- 1-1 | 14(1) | | 13(1) | 0.40270D+03 | -0.66537D+01 | 0.49228D+03 -- -- -- -- -- -- 1-2 | 24(1) | | 25(1) 15(1) | 0.88812D+03 | -0.29476D+01 | 0.89236D+03 -- -- -- -- -- -- 1-2 | 10(1) | | 13(2) | 0.95723D+03 | 0.11199D+02 | 0.98285D+03 -- -- -- -- -- -- 1-1 | 8(1) | | 6(1) | 0.11381D+04 | -0.10382D+02 | 0.12373D+04 -- -- -- -- -- -- 1-1 | 21(1) | | 20(1) | 0.11705D+04 | 0.71060D+01 | 0.12314D+04 -- -- -- -- -- -- 2-2 | 21(2) | | 7(2) | 0.23370D+04 | -0.51023D+01 | 0.24085D+04 -- -- -- -- -- -- 1-2 | 20(1) | | 9(1) 27(1) | 0.12314D+04 | 0.28810D+01 | 0.12422D+04 -- -- -- -- -- -- 2-2 | 20(2) | | 6(2) | 0.24511D+04 | -0.10001D+02 | 0.24649D+04 -- -- -- -- -- -- 2-2 | 19(2) | | 5(2) | 0.27630D+04 | -0.76849D+01 | 0.27947D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 9(1) 14(1) | 0.14018D+04 | 0.94862D+01 | 0.14130D+04 -- -- -- -- -- -- 1-2 | 18(1) | | 4(1) 21(1) | 0.29341D+04 | -0.64571D+01 | 0.29921D+04 -- -- -- -- -- -- 2-2 | 18(2) | | 3(2) | 0.58391D+04 | -0.29420D+02 | 0.58459D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.29374D+04 | -0.70038D+01 | 0.29664D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58459D+04 | -0.30093D+02 | 0.59041D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 3(1) 16(1) | 0.29664D+04 | -0.47517D+01 | 0.29802D+04 -- -- -- -- -- -- 1-1 | 2(1) | | 1(1) | 0.29664D+04 | 0.10038D+02 | 0.30144D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 17(2) | 0.59041D+04 | -0.30549D+02 | 0.59044D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 1(2) | 0.59041D+04 | -0.11818D+02 | 0.59280D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 18(1) 16(1) | 0.29687D+04 | -0.51214D+01 | 0.29770D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |24(1)> has overlap of 79.2% with state 10 State |5(1)> has overlap of 75.4% with state 21 State |25(1);15(1)> has overlap of 79.2% with state 51 State |14(1);9(1)> has overlap of 75.4% with state 109 State |20(2)> has overlap of 78.4% with state 198 State |6(2)> has overlap of 78.4% with state 217 State |1(2)> has overlap of 76.0% with state 405 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |18(2)> has overlap of 43.7% with state 303 Highest overlap with available state (26.5% vs 49.5%). State |3(2)> has overlap of 26.5% with state 378 State |2(2)> has overlap of 46.4% with state 352 Highest overlap with available state (10.7% vs 46.8%). State |17(2)> has overlap of 10.7% with state 327 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 3014.447 3016.508 2(1) 2966.378 2964.699 3(1) 2937.424 2935.725 5(1) 1401.768 1396.350 6(1) 1237.312 1238.386 8(1) 1138.081 1137.006 10(1) 957.230 953.025 13(1) 492.282 492.774 14(1) 402.698 402.207 17(1) 2968.728 2966.275 18(1) 2934.120 2933.410 21(1) 1170.460 1169.640 24(1) 888.124 886.612 1(2) 5927.971 5924.438 2(2) 5904.135 5945.133 3(2) 5845.941 5886.918 5(2) 2794.727 2796.492 6(2) 2464.913 2470.159 7(2) 2408.546 2408.908 13(2) 982.854 987.059 17(2) 5904.401 5857.293 18(2) 5839.071 5807.737 19(2) 2763.019 2761.255 20(2) 2451.092 2445.846 21(2) 2337.047 2336.684 14(1) 9(1) 1412.958 1418.376 16(1) 3(1) 2980.245 2981.562 18(1) 16(1) 2976.965 2979.418 21(1) 4(1) 2992.103 2992.813 25(1) 15(1) 892.359 893.871 27(1) 9(1) 1242.197 1242.959 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.09164 ; Kcal/mol = -0.000 ; KJ/mol = -0.001 Coriolis : cm-1 = -1.48232 ; Kcal/mol = -0.004 ; KJ/mol = -0.018 Anharmonic : cm-1 = 22.78975 ; Kcal/mol = 0.065 ; KJ/mol = 0.273 Total X0 : cm-1 = 21.21579 ; Kcal/mol = 0.061 ; KJ/mol = 0.254 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17730.86109 ; Kcal/mol = 50.695 ; KJ/mol = 212.108 Anharmonic Pot.: cm-1 = -216.88727 ; Kcal/mol = -0.620 ; KJ/mol = -2.595 Watson+Coriolis: cm-1 = 1.21295 ; Kcal/mol = 0.003 ; KJ/mol = 0.015 Total Anharm : cm-1 = 17515.18677 ; Kcal/mol = 50.078 ; KJ/mol = 209.528 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(z) Ca(y) Equilibrium Geometry 0.300316 0.034012 0.032251 Ground State 17730.861 17515.187 0.288450 0.034077 0.032405 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(z) Ca(y) 1(1) active 3144.221 3016.508 0.289483 0.034049 0.032368 2(1) active 3109.765 2964.699 0.287379 0.034095 0.032430 3(1) active 3062.846 2935.725 0.288682 0.034058 0.032385 4(1) active 1859.032 1822.778 0.288594 0.034015 0.032346 H 5(1) active 1440.768 1396.350 0.286404 0.034129 0.032477 6(1) active 1263.785 1238.386 0.286745 0.034106 0.032445 7(1) active 1238.703 1207.751 0.288704 0.034051 0.032367 8(1) active 1164.982 1137.006 0.287676 0.034091 0.032428 9(1) active 1033.818 1012.386 0.285634 0.034108 0.032444 10(1) active 978.520 953.025 0.286468 0.034081 0.032421 11(1) active 839.335 819.759 0.288225 0.034029 0.032320 12(1) active 698.534 685.892 0.286215 0.034098 0.032438 13(1) active 495.251 492.774 0.290081 0.033946 0.032269 14(1) active 405.948 402.207 0.284744 0.034181 0.032533 15(1) active 264.315 262.042 0.288383 0.034059 0.032403 16(1) active 51.755 42.264 0.279166 0.034369 0.032788 17(1) active 3114.232 2966.275 0.287089 0.034102 0.032439 18(1) active 3058.537 2933.410 0.288843 0.034054 0.032379 19(1) active 1422.768 1385.269 0.287164 0.034110 0.032456 20(1) active 1262.587 1231.427 0.287901 0.034088 0.032425 21(1) active 1192.110 1169.640 0.289066 0.034047 0.032357 22(1) active 1096.824 1063.188 0.287804 0.034085 0.032433 23(1) active 997.411 977.675 0.291019 0.033965 0.032263 H 24(1) active 911.170 886.612 0.289493 0.034011 0.032351 25(1) active 649.325 630.745 0.281660 0.034232 0.032624 26(1) active 476.924 470.284 0.288696 0.034088 0.032409 27(1) active 228.256 229.324 0.293113 0.033961 0.032238 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(z) Ca(y) H 1(2) 6288.441 5924.438 0.290515 0.034021 0.032330 L 2(2) 6219.531 5945.133 0.286308 0.034114 0.032455 L 3(2) 6125.693 5886.918 0.288913 0.034040 0.032364 4(2) 3718.063 3625.503 0.288737 0.033954 0.032287 5(2) 2881.536 2796.492 0.284358 0.034182 0.032550 H 6(2) 2527.570 2470.159 0.285041 0.034134 0.032485 7(2) 2477.407 2408.908 0.288957 0.034025 0.032328 8(2) 2329.964 2274.098 0.286901 0.034105 0.032450 9(2) 2067.635 2023.114 0.282817 0.034139 0.032483 10(2) 1957.039 1910.984 0.284486 0.034084 0.032437 11(2) 1678.671 1636.668 0.288001 0.033981 0.032234 12(2) 1397.068 1369.522 0.283980 0.034119 0.032472 13(2) 990.502 987.059 0.291712 0.033814 0.032133 14(2) 811.896 805.822 0.281037 0.034285 0.032661 15(2) 528.630 523.885 0.288315 0.034041 0.032402 16(2) 103.511 77.551 0.269881 0.034662 0.033171 L 17(2) 6228.464 5857.293 0.285728 0.034127 0.032473 L 18(2) 6117.074 5807.737 0.289235 0.034031 0.032354 19(2) 2845.535 2761.255 0.285877 0.034143 0.032508 H 20(2) 2525.174 2445.846 0.287352 0.034099 0.032446 21(2) 2384.220 2336.684 0.289681 0.034016 0.032309 22(2) 2193.648 2121.547 0.287158 0.034092 0.032461 23(2) 1994.822 1953.276 0.293587 0.033852 0.032122 24(2) 1822.339 1771.154 0.290535 0.033945 0.032297 25(2) 1298.650 1257.745 0.274870 0.034386 0.032844 26(2) 953.849 939.647 0.288941 0.034099 0.032413 27(2) 456.512 456.521 0.297775 0.033846 0.032072 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(z) Ca(y) 2(1) 1(1) 6253.986 5957.464 0.288411 0.034068 0.032393 3(1) 1(1) 6207.067 5947.228 0.289714 0.034031 0.032347 3(1) 2(1) 6172.612 5853.393 0.287610 0.034077 0.032410 4(1) 1(1) 5003.252 4837.836 0.289626 0.033988 0.032309 4(1) 2(1) 4968.797 4789.959 0.287522 0.034034 0.032371 4(1) 3(1) 4921.878 4758.904 0.288825 0.033997 0.032326 5(1) 1(1) 4584.989 4415.476 0.287436 0.034102 0.032440 5(1) 2(1) 4550.533 4358.604 0.285333 0.034148 0.032502 5(1) 3(1) 4503.614 4338.272 0.286636 0.034111 0.032457 5(1) 4(1) 3299.800 3224.108 0.286548 0.034068 0.032418 6(1) 1(1) 4408.006 4247.349 0.287778 0.034078 0.032408 6(1) 2(1) 4373.550 4201.879 0.285674 0.034124 0.032470 6(1) 3(1) 4326.632 4172.997 0.286977 0.034087 0.032425 6(1) 4(1) 3122.817 3059.218 0.286889 0.034044 0.032386 6(1) 5(1) 2704.553 2637.999 0.284699 0.034158 0.032518 7(1) 1(1) 4382.924 4220.426 0.289736 0.034023 0.032329 7(1) 2(1) 4348.469 4171.764 0.287632 0.034069 0.032392 7(1) 3(1) 4301.550 4145.336 0.288935 0.034032 0.032346 7(1) 4(1) 3097.735 3029.063 0.288847 0.033989 0.032307 7(1) 5(1) 2679.471 2607.798 0.286658 0.034103 0.032439 7(1) 6(1) 2502.489 2443.259 0.286999 0.034080 0.032407 8(1) 1(1) 4309.202 4149.734 0.288708 0.034063 0.032390 8(1) 2(1) 4274.747 4101.309 0.286604 0.034109 0.032453 8(1) 3(1) 4227.828 4071.535 0.287907 0.034072 0.032407 8(1) 4(1) 3024.013 2958.688 0.287819 0.034030 0.032369 8(1) 5(1) 2605.750 2538.817 0.285630 0.034143 0.032500 8(1) 6(1) 2428.767 2369.612 0.285971 0.034120 0.032468 8(1) 7(1) 2403.685 2343.400 0.287929 0.034065 0.032389 9(1) 1(1) 4178.038 4025.669 0.286666 0.034080 0.032407 9(1) 2(1) 4143.583 3976.140 0.284563 0.034126 0.032469 9(1) 3(1) 4096.664 3947.085 0.285865 0.034089 0.032424 9(1) 4(1) 2892.849 2833.902 0.285777 0.034046 0.032385 9(1) 5(1) 2474.586 2410.033 0.283588 0.034160 0.032516 9(1) 6(1) 2297.603 2248.107 0.283929 0.034137 0.032484 9(1) 7(1) 2272.521 2219.387 0.285887 0.034082 0.032406 9(1) 8(1) 2198.799 2149.566 0.284859 0.034122 0.032467 10(1) 1(1) 4122.740 3972.143 0.287500 0.034053 0.032384 10(1) 2(1) 4088.285 3923.470 0.285397 0.034099 0.032446 10(1) 3(1) 4041.366 3894.701 0.286699 0.034062 0.032401 10(1) 4(1) 2837.551 2780.253 0.286612 0.034019 0.032362 10(1) 5(1) 2419.288 2357.708 0.284422 0.034133 0.032493 10(1) 6(1) 2242.305 2193.262 0.284763 0.034109 0.032461 10(1) 7(1) 2217.223 2162.530 0.286722 0.034055 0.032383 10(1) 8(1) 2143.502 2093.228 0.285694 0.034095 0.032444 10(1) 9(1) 2012.337 1969.495 0.283652 0.034112 0.032460 11(1) 1(1) 3983.556 3833.958 0.289258 0.034001 0.032282 11(1) 2(1) 3949.101 3786.088 0.287154 0.034047 0.032345 11(1) 3(1) 3902.182 3756.857 0.288457 0.034010 0.032299 11(1) 4(1) 2698.367 2644.242 0.288369 0.033967 0.032260 11(1) 5(1) 2280.103 2221.223 0.286179 0.034081 0.032392 11(1) 6(1) 2103.121 2056.003 0.286521 0.034058 0.032360 11(1) 7(1) 2078.039 2022.900 0.288479 0.034003 0.032281 11(1) 8(1) 2004.317 1955.771 0.287451 0.034043 0.032342 11(1) 9(1) 1873.153 1830.969 0.285409 0.034060 0.032359 11(1) 10(1) 1817.855 1773.074 0.286243 0.034033 0.032336 12(1) 1(1) 3842.755 3700.455 0.287247 0.034070 0.032401 12(1) 2(1) 3808.299 3652.104 0.285144 0.034116 0.032464 12(1) 3(1) 3761.380 3623.376 0.286447 0.034079 0.032418 12(1) 4(1) 2557.565 2506.632 0.286359 0.034037 0.032379 12(1) 5(1) 2139.302 2087.967 0.284169 0.034150 0.032511 12(1) 6(1) 1962.319 1922.451 0.284510 0.034127 0.032479 12(1) 7(1) 1937.237 1891.617 0.286469 0.034072 0.032400 12(1) 8(1) 1863.516 1821.615 0.285441 0.034112 0.032461 12(1) 9(1) 1732.352 1697.223 0.283399 0.034129 0.032477 12(1) 10(1) 1677.054 1641.359 0.284233 0.034102 0.032454 12(1) 11(1) 1537.869 1503.399 0.285990 0.034050 0.032353 13(1) 1(1) 3639.471 3506.063 0.291113 0.033918 0.032232 13(1) 2(1) 3605.016 3458.637 0.289010 0.033964 0.032294 13(1) 3(1) 3558.097 3429.417 0.290313 0.033927 0.032249 13(1) 4(1) 2354.282 2314.984 0.290225 0.033884 0.032210 13(1) 5(1) 1936.019 1893.992 0.288035 0.033998 0.032341 13(1) 6(1) 1759.036 1728.655 0.288376 0.033974 0.032309 13(1) 7(1) 1733.954 1699.223 0.290335 0.033920 0.032231 13(1) 8(1) 1660.233 1627.658 0.289307 0.033960 0.032292 13(1) 9(1) 1529.068 1505.065 0.287265 0.033976 0.032308 13(1) 10(1) 1473.770 1449.668 0.288099 0.033949 0.032285 13(1) 11(1) 1334.586 1307.434 0.289856 0.033898 0.032184 13(1) 12(1) 1193.785 1179.069 0.287846 0.033967 0.032303 14(1) 1(1) 3550.169 3417.440 0.285776 0.034153 0.032496 14(1) 2(1) 3515.713 3368.176 0.283672 0.034199 0.032558 14(1) 3(1) 3468.795 3339.964 0.284975 0.034163 0.032513 14(1) 4(1) 2264.980 2223.220 0.284887 0.034120 0.032474 14(1) 5(1) 1846.716 1803.626 0.282697 0.034233 0.032605 14(1) 6(1) 1669.733 1640.557 0.283039 0.034210 0.032573 14(1) 7(1) 1644.651 1608.803 0.284997 0.034155 0.032495 14(1) 8(1) 1570.930 1540.365 0.283969 0.034195 0.032556 H 14(1) 9(1) 1439.766 1418.376 0.281927 0.034212 0.032572 14(1) 10(1) 1384.468 1360.025 0.282761 0.034185 0.032549 14(1) 11(1) 1245.283 1223.742 0.284519 0.034133 0.032448 14(1) 12(1) 1104.482 1088.277 0.282508 0.034202 0.032566 14(1) 13(1) 901.199 899.726 0.286374 0.034050 0.032397 15(1) 1(1) 3408.536 3277.228 0.289415 0.034031 0.032366 15(1) 2(1) 3374.080 3228.606 0.287311 0.034077 0.032429 15(1) 3(1) 3327.161 3199.727 0.288614 0.034040 0.032383 15(1) 4(1) 2123.347 2084.510 0.288526 0.033997 0.032344 15(1) 5(1) 1705.083 1664.018 0.286336 0.034111 0.032476 15(1) 6(1) 1528.100 1499.612 0.286678 0.034088 0.032444 15(1) 7(1) 1503.018 1469.318 0.288636 0.034033 0.032365 15(1) 8(1) 1429.297 1399.204 0.287608 0.034073 0.032426 15(1) 9(1) 1298.133 1274.515 0.285566 0.034090 0.032442 15(1) 10(1) 1242.835 1218.015 0.286400 0.034063 0.032419 15(1) 11(1) 1103.650 1081.665 0.288158 0.034011 0.032318 15(1) 12(1) 962.849 950.153 0.286147 0.034080 0.032437 15(1) 13(1) 759.566 753.751 0.290013 0.033928 0.032268 15(1) 14(1) 670.263 661.755 0.284676 0.034163 0.032531 16(1) 1(1) 3195.976 3057.672 0.280198 0.034342 0.032751 16(1) 2(1) 3161.521 3008.321 0.278094 0.034388 0.032813 16(1) 3(1) 3114.602 2981.562 0.279397 0.034351 0.032768 16(1) 4(1) 1910.787 1865.395 0.279309 0.034308 0.032729 16(1) 5(1) 1492.523 1442.989 0.277120 0.034422 0.032860 16(1) 6(1) 1315.540 1278.807 0.277461 0.034398 0.032828 16(1) 7(1) 1290.459 1250.654 0.279419 0.034343 0.032750 16(1) 8(1) 1216.737 1179.172 0.278391 0.034383 0.032811 16(1) 9(1) 1085.573 1054.919 0.276349 0.034400 0.032827 16(1) 10(1) 1030.275 997.029 0.277183 0.034373 0.032804 16(1) 11(1) 891.091 863.048 0.278941 0.034321 0.032703 16(1) 12(1) 750.289 726.805 0.276931 0.034391 0.032821 16(1) 13(1) 547.006 537.131 0.280797 0.034238 0.032652 16(1) 14(1) 457.703 442.675 0.275459 0.034474 0.032916 16(1) 15(1) 316.070 303.349 0.279098 0.034351 0.032786 17(1) 1(1) 6258.453 5978.167 0.288121 0.034074 0.032402 17(1) 2(1) 6223.997 5874.302 0.286018 0.034120 0.032464 17(1) 3(1) 6177.078 5851.853 0.287320 0.034083 0.032419 17(1) 4(1) 4973.264 4791.191 0.287233 0.034040 0.032380 17(1) 5(1) 4555.000 4359.469 0.285043 0.034154 0.032511 17(1) 6(1) 4378.017 4204.137 0.285384 0.034131 0.032479 17(1) 7(1) 4352.935 4172.748 0.287343 0.034076 0.032400 17(1) 8(1) 4279.214 4103.543 0.286315 0.034116 0.032461 17(1) 9(1) 4148.050 3978.328 0.284273 0.034133 0.032478 17(1) 10(1) 4092.752 3925.673 0.285107 0.034106 0.032455 17(1) 11(1) 3953.567 3788.424 0.286864 0.034054 0.032353 17(1) 12(1) 3812.766 3654.387 0.284854 0.034123 0.032472 17(1) 13(1) 3609.483 3461.144 0.288720 0.033971 0.032303 17(1) 14(1) 3520.180 3370.292 0.283382 0.034206 0.032567 17(1) 15(1) 3378.547 3230.892 0.287021 0.034084 0.032437 17(1) 16(1) 3165.987 3010.250 0.277804 0.034394 0.032822 18(1) 1(1) 6202.758 5943.910 0.289875 0.034026 0.032342 18(1) 2(1) 6168.302 5850.369 0.287771 0.034072 0.032405 18(1) 3(1) 6121.383 5813.180 0.289074 0.034035 0.032359 18(1) 4(1) 4917.568 4756.556 0.288986 0.033993 0.032320 18(1) 5(1) 4499.305 4333.784 0.286797 0.034106 0.032452 18(1) 6(1) 4322.322 4169.743 0.287138 0.034083 0.032420 18(1) 7(1) 4297.240 4142.827 0.289096 0.034028 0.032341 18(1) 8(1) 4223.519 4068.094 0.288068 0.034068 0.032402 18(1) 9(1) 4092.355 3943.691 0.286026 0.034085 0.032418 18(1) 10(1) 4037.057 3891.432 0.286860 0.034058 0.032395 18(1) 11(1) 3897.872 3753.545 0.288618 0.034006 0.032294 18(1) 12(1) 3757.071 3620.105 0.286608 0.034075 0.032413 18(1) 13(1) 3553.788 3426.059 0.290474 0.033923 0.032244 18(1) 14(1) 3464.485 3336.574 0.285136 0.034158 0.032508 18(1) 15(1) 3322.852 3196.438 0.288775 0.034036 0.032378 18(1) 16(1) 3110.292 2979.418 0.279558 0.034347 0.032762 18(1) 17(1) 6172.769 5848.430 0.287481 0.034079 0.032413 19(1) 1(1) 4566.988 4398.788 0.288196 0.034082 0.032419 19(1) 2(1) 4532.533 4340.994 0.286092 0.034128 0.032481 19(1) 3(1) 4485.614 4319.040 0.287395 0.034091 0.032436 19(1) 4(1) 3281.799 3207.590 0.287307 0.034048 0.032397 19(1) 5(1) 2863.536 2770.964 0.285117 0.034162 0.032529 19(1) 6(1) 2686.553 2621.828 0.285459 0.034139 0.032497 19(1) 7(1) 2661.471 2591.276 0.287417 0.034084 0.032418 19(1) 8(1) 2587.749 2522.430 0.286389 0.034124 0.032479 19(1) 9(1) 2456.585 2392.840 0.284347 0.034141 0.032495 19(1) 10(1) 2401.287 2341.428 0.285181 0.034114 0.032472 19(1) 11(1) 2262.103 2204.862 0.286939 0.034062 0.032371 19(1) 12(1) 2121.302 2071.004 0.284929 0.034131 0.032490 19(1) 13(1) 1918.018 1877.438 0.288795 0.033979 0.032320 19(1) 14(1) 1828.716 1789.943 0.283457 0.034214 0.032584 19(1) 15(1) 1687.083 1647.478 0.287096 0.034092 0.032455 19(1) 16(1) 1474.523 1426.940 0.277879 0.034402 0.032839 19(1) 17(1) 4537.000 4343.063 0.285802 0.034135 0.032490 19(1) 18(1) 4481.305 4316.731 0.287556 0.034087 0.032431 20(1) 1(1) 4406.808 4238.820 0.288933 0.034060 0.032388 20(1) 2(1) 4372.352 4196.258 0.286830 0.034106 0.032450 20(1) 3(1) 4325.434 4167.969 0.288132 0.034069 0.032405 20(1) 4(1) 3121.619 3053.665 0.288045 0.034027 0.032366 20(1) 5(1) 2703.355 2631.704 0.285855 0.034140 0.032498 20(1) 6(1) 2526.372 2468.556 0.286196 0.034117 0.032465 20(1) 7(1) 2501.291 2436.928 0.288155 0.034062 0.032387 20(1) 8(1) 2427.569 2369.411 0.287127 0.034102 0.032448 20(1) 9(1) 2296.405 2242.480 0.285085 0.034119 0.032464 20(1) 10(1) 2241.107 2185.283 0.285919 0.034092 0.032441 20(1) 11(1) 2101.923 2049.951 0.287676 0.034040 0.032340 20(1) 12(1) 1961.121 1916.575 0.285666 0.034109 0.032459 20(1) 13(1) 1757.838 1724.004 0.289532 0.033957 0.032289 20(1) 14(1) 1668.535 1632.943 0.284194 0.034192 0.032553 20(1) 15(1) 1526.902 1493.393 0.287833 0.034070 0.032424 20(1) 16(1) 1314.342 1273.276 0.278616 0.034380 0.032808 20(1) 17(1) 4376.819 4198.625 0.286540 0.034113 0.032459 20(1) 18(1) 4321.124 4164.716 0.288294 0.034065 0.032400 20(1) 19(1) 2685.355 2615.363 0.286614 0.034121 0.032477 21(1) 1(1) 4336.331 4184.185 0.290098 0.034019 0.032320 21(1) 2(1) 4301.875 4132.245 0.287995 0.034065 0.032382 21(1) 3(1) 4254.957 4107.131 0.289297 0.034028 0.032337 21(1) 4(1) 3051.142 2992.813 0.289209 0.033985 0.032298 21(1) 5(1) 2632.878 2570.989 0.287020 0.034099 0.032429 21(1) 6(1) 2455.895 2404.525 0.287361 0.034075 0.032397 21(1) 7(1) 2430.814 2368.459 0.289319 0.034021 0.032319 21(1) 8(1) 2357.092 2304.826 0.288291 0.034061 0.032380 21(1) 9(1) 2225.928 2182.633 0.286249 0.034078 0.032396 21(1) 10(1) 2170.630 2126.044 0.287084 0.034050 0.032373 21(1) 11(1) 2031.446 1988.384 0.288841 0.033999 0.032272 21(1) 12(1) 1890.644 1858.671 0.286831 0.034068 0.032390 21(1) 13(1) 1687.361 1663.049 0.290697 0.033915 0.032221 21(1) 14(1) 1598.058 1573.662 0.285359 0.034151 0.032485 21(1) 15(1) 1456.425 1432.502 0.288998 0.034029 0.032355 21(1) 16(1) 1243.865 1212.704 0.279781 0.034339 0.032740 21(1) 17(1) 4306.342 4134.496 0.287705 0.034072 0.032391 21(1) 18(1) 4250.647 4104.398 0.289458 0.034024 0.032331 21(1) 19(1) 2614.878 2554.582 0.287779 0.034080 0.032408 21(1) 20(1) 2454.697 2398.705 0.288517 0.034058 0.032377 22(1) 1(1) 4241.045 4076.419 0.288836 0.034057 0.032396 22(1) 2(1) 4206.589 4028.286 0.286733 0.034103 0.032458 22(1) 3(1) 4159.671 3999.447 0.288035 0.034066 0.032413 22(1) 4(1) 2955.856 2877.809 0.287948 0.034023 0.032374 22(1) 5(1) 2537.592 2463.380 0.285758 0.034137 0.032505 22(1) 6(1) 2360.609 2299.578 0.286099 0.034113 0.032473 22(1) 7(1) 2335.528 2268.764 0.288058 0.034059 0.032395 22(1) 8(1) 2261.806 2198.708 0.287030 0.034099 0.032456 22(1) 9(1) 2130.642 2073.068 0.284988 0.034115 0.032472 22(1) 10(1) 2075.344 2016.668 0.285822 0.034088 0.032449 22(1) 11(1) 1936.160 1878.831 0.287579 0.034037 0.032348 22(1) 12(1) 1795.358 1744.570 0.285569 0.034106 0.032466 22(1) 13(1) 1592.075 1554.456 0.289435 0.033953 0.032297 22(1) 14(1) 1502.772 1463.523 0.284097 0.034189 0.032561 22(1) 15(1) 1361.139 1325.067 0.287736 0.034067 0.032431 22(1) 16(1) 1148.579 1103.994 0.278519 0.034377 0.032816 22(1) 17(1) 4211.056 4030.659 0.286443 0.034110 0.032467 22(1) 18(1) 4155.361 3996.233 0.288197 0.034062 0.032407 22(1) 19(1) 2519.592 2446.984 0.286517 0.034118 0.032484 22(1) 20(1) 2359.411 2292.732 0.287255 0.034096 0.032453 22(1) 21(1) 2288.934 2231.642 0.288420 0.034054 0.032385 23(1) 1(1) 4141.632 3990.898 0.292051 0.033937 0.032226 23(1) 2(1) 4107.176 3942.383 0.289947 0.033983 0.032288 23(1) 3(1) 4060.258 3911.441 0.291250 0.033946 0.032243 23(1) 4(1) 2856.443 2793.896 0.291162 0.033903 0.032204 23(1) 5(1) 2438.179 2378.607 0.288972 0.034017 0.032336 23(1) 6(1) 2261.196 2215.478 0.289314 0.033993 0.032303 23(1) 7(1) 2236.114 2180.575 0.291272 0.033939 0.032225 23(1) 8(1) 2162.393 2114.109 0.290244 0.033979 0.032286 23(1) 9(1) 2031.229 1989.253 0.288202 0.033996 0.032302 23(1) 10(1) 1975.931 1932.632 0.289036 0.033968 0.032279 23(1) 11(1) 1836.747 1793.899 0.290794 0.033917 0.032178 23(1) 12(1) 1695.945 1663.025 0.288783 0.033986 0.032297 23(1) 13(1) 1492.662 1470.275 0.292650 0.033833 0.032127 23(1) 14(1) 1403.359 1379.074 0.287312 0.034069 0.032391 23(1) 15(1) 1261.726 1239.753 0.290951 0.033947 0.032262 23(1) 16(1) 1049.166 1022.390 0.281734 0.034257 0.032646 23(1) 17(1) 4111.643 3945.003 0.289657 0.033990 0.032297 23(1) 18(1) 4055.948 3908.202 0.291411 0.033942 0.032238 23(1) 19(1) 2420.179 2363.805 0.289732 0.033998 0.032315 23(1) 20(1) 2259.998 2205.296 0.290469 0.033976 0.032284 23(1) 21(1) 2189.521 2145.492 0.291634 0.033934 0.032215 23(1) 22(1) 2094.235 2039.078 0.290372 0.033972 0.032291 24(1) 1(1) 4055.390 3901.558 0.290525 0.033983 0.032314 24(1) 2(1) 4020.935 3853.943 0.288421 0.034029 0.032376 24(1) 3(1) 3974.016 3824.765 0.289724 0.033992 0.032331 24(1) 4(1) 2770.201 2707.745 0.289636 0.033949 0.032292 24(1) 5(1) 2351.937 2289.127 0.287447 0.034063 0.032424 24(1) 6(1) 2174.955 2123.103 0.287788 0.034040 0.032391 24(1) 7(1) 2149.873 2093.302 0.289746 0.033985 0.032313 24(1) 8(1) 2076.151 2024.712 0.288718 0.034025 0.032374 24(1) 9(1) 1944.987 1899.450 0.286676 0.034042 0.032390 24(1) 10(1) 1889.689 1838.478 0.287510 0.034015 0.032367 24(1) 11(1) 1750.505 1704.968 0.289268 0.033963 0.032266 24(1) 12(1) 1609.703 1570.997 0.287258 0.034032 0.032385 24(1) 13(1) 1406.420 1379.160 0.291124 0.033879 0.032215 24(1) 14(1) 1317.118 1292.564 0.285786 0.034115 0.032479 24(1) 15(1) 1175.484 1149.303 0.289425 0.033993 0.032350 24(1) 16(1) 962.925 931.169 0.280208 0.034303 0.032734 24(1) 17(1) 4025.402 3856.349 0.288131 0.034036 0.032385 24(1) 18(1) 3969.706 3821.532 0.289885 0.033988 0.032326 24(1) 19(1) 2333.937 2274.021 0.288206 0.034044 0.032403 24(1) 20(1) 2173.757 2114.782 0.288943 0.034022 0.032372 24(1) 21(1) 2103.280 2056.887 0.290108 0.033981 0.032303 24(1) 22(1) 2007.994 1948.412 0.288847 0.034018 0.032379 24(1) 23(1) 1908.581 1866.290 0.292061 0.033899 0.032210 25(1) 1(1) 3793.546 3646.268 0.282692 0.034204 0.032587 25(1) 2(1) 3759.090 3592.508 0.280589 0.034250 0.032649 25(1) 3(1) 3712.172 3564.288 0.281891 0.034213 0.032604 25(1) 4(1) 2508.357 2454.514 0.281803 0.034170 0.032565 25(1) 5(1) 2090.093 2029.225 0.279614 0.034284 0.032697 25(1) 6(1) 1913.110 1867.409 0.279955 0.034260 0.032664 25(1) 7(1) 1888.029 1839.068 0.281913 0.034206 0.032586 25(1) 8(1) 1814.307 1769.018 0.280885 0.034246 0.032647 25(1) 9(1) 1683.143 1638.544 0.278844 0.034262 0.032663 25(1) 10(1) 1627.845 1586.310 0.279678 0.034235 0.032640 25(1) 11(1) 1488.661 1449.476 0.281435 0.034184 0.032539 25(1) 12(1) 1347.859 1315.052 0.279425 0.034253 0.032658 25(1) 13(1) 1144.576 1126.269 0.283291 0.034100 0.032488 25(1) 14(1) 1055.273 1033.649 0.277953 0.034336 0.032752 H 25(1) 15(1) 913.640 893.871 0.281592 0.034214 0.032623 25(1) 16(1) 701.080 668.378 0.272375 0.034524 0.033007 25(1) 17(1) 3763.557 3594.356 0.280299 0.034257 0.032658 25(1) 18(1) 3707.862 3561.247 0.282052 0.034209 0.032599 25(1) 19(1) 2072.093 2011.817 0.280373 0.034265 0.032676 25(1) 20(1) 1911.912 1860.889 0.281111 0.034243 0.032645 25(1) 21(1) 1841.435 1804.142 0.282276 0.034201 0.032576 25(1) 22(1) 1746.149 1689.351 0.281014 0.034239 0.032652 25(1) 23(1) 1646.736 1611.564 0.284228 0.034119 0.032483 25(1) 24(1) 1560.495 1521.843 0.282702 0.034165 0.032571 26(1) 1(1) 3621.145 3484.734 0.289728 0.034060 0.032372 26(1) 2(1) 3586.690 3436.417 0.287624 0.034106 0.032434 26(1) 3(1) 3539.771 3407.663 0.288927 0.034069 0.032388 26(1) 4(1) 2335.956 2289.185 0.288839 0.034026 0.032350 26(1) 5(1) 1917.692 1871.723 0.286650 0.034140 0.032481 26(1) 6(1) 1740.710 1707.703 0.286991 0.034117 0.032449 26(1) 7(1) 1715.628 1678.258 0.288949 0.034062 0.032370 26(1) 8(1) 1641.906 1609.819 0.287921 0.034102 0.032431 26(1) 9(1) 1510.742 1482.355 0.285879 0.034119 0.032448 26(1) 10(1) 1455.444 1428.291 0.286713 0.034092 0.032425 26(1) 11(1) 1316.260 1289.968 0.288471 0.034040 0.032323 26(1) 12(1) 1175.458 1152.748 0.286461 0.034109 0.032442 26(1) 13(1) 972.175 962.031 0.290327 0.033957 0.032273 26(1) 14(1) 882.872 872.973 0.284989 0.034192 0.032537 26(1) 15(1) 741.239 731.454 0.288628 0.034070 0.032407 26(1) 16(1) 528.680 511.486 0.279411 0.034380 0.032792 26(1) 17(1) 3591.156 3438.751 0.287334 0.034113 0.032443 26(1) 18(1) 3535.461 3404.375 0.289088 0.034065 0.032383 26(1) 19(1) 1899.692 1855.315 0.287409 0.034121 0.032460 26(1) 20(1) 1739.512 1701.509 0.288146 0.034099 0.032429 26(1) 21(1) 1669.035 1644.122 0.289311 0.034058 0.032361 26(1) 22(1) 1573.749 1530.350 0.288049 0.034096 0.032437 26(1) 23(1) 1474.336 1448.956 0.291264 0.033976 0.032267 26(1) 24(1) 1388.094 1358.388 0.289738 0.034022 0.032355 26(1) 25(1) 1126.250 1097.919 0.281905 0.034243 0.032628 27(1) 1(1) 3372.477 3243.348 0.294145 0.033934 0.032201 27(1) 2(1) 3338.021 3196.081 0.292041 0.033980 0.032264 27(1) 3(1) 3291.102 3166.531 0.293344 0.033943 0.032218 27(1) 4(1) 2087.287 2051.651 0.293256 0.033900 0.032179 27(1) 5(1) 1669.024 1631.997 0.291067 0.034014 0.032311 27(1) 6(1) 1492.041 1467.218 0.291408 0.033990 0.032279 27(1) 7(1) 1466.959 1437.870 0.293366 0.033935 0.032200 27(1) 8(1) 1393.238 1367.776 0.292338 0.033975 0.032261 27(1) 9(1) 1262.074 1242.959 0.290296 0.033992 0.032277 27(1) 10(1) 1206.776 1186.693 0.291131 0.033965 0.032255 27(1) 11(1) 1067.591 1047.633 0.292888 0.033913 0.032153 27(1) 12(1) 926.790 916.671 0.290878 0.033982 0.032272 27(1) 13(1) 723.507 719.953 0.294744 0.033830 0.032103 27(1) 14(1) 634.204 633.377 0.289406 0.034065 0.032367 27(1) 15(1) 492.571 492.603 0.293045 0.033943 0.032237 27(1) 16(1) 280.011 275.575 0.283828 0.034254 0.032622 27(1) 17(1) 3342.488 3198.564 0.291752 0.033986 0.032272 27(1) 18(1) 3286.793 3163.151 0.293505 0.033938 0.032213 27(1) 19(1) 1651.024 1615.018 0.291826 0.033994 0.032290 27(1) 20(1) 1490.843 1461.056 0.292564 0.033972 0.032259 27(1) 21(1) 1420.366 1399.145 0.293728 0.033931 0.032190 27(1) 22(1) 1325.080 1293.857 0.292467 0.033969 0.032266 27(1) 23(1) 1225.667 1204.967 0.295681 0.033849 0.032097 27(1) 24(1) 1139.425 1114.137 0.294155 0.033895 0.032185 27(1) 25(1) 877.581 863.253 0.286322 0.034116 0.032458 27(1) 26(1) 705.180 698.938 0.293358 0.033972 0.032242 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.21211D+03 kJ/mol ZPE(anh)= 0.20953D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.10819D-35 0.37640D-35 QZvib 0.15629D+02 0.19204D+02 Energy 0.22790D+03 0.22553D+03 kJ/mol Enthalpy 0.23038D+03 0.22801D+03 kJ/mol Entropy 0.33903D+03 0.34146D+03 J/(mol K) Sp.Heat(V) 0.87441D+02 0.89053D+02 J/(mol K) Sp.Heat(P) 0.95756D+02 0.97367D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10819D-35 0.37640D-35 QZvib 0.15629D+02 0.19204D+02 Energy 0.22790D+03 0.22553D+03 kJ/mol Enthalpy 0.23038D+03 0.22801D+03 kJ/mol Entropy 0.33903D+03 0.34146D+03 J/(mol K) Sp.Heat(V) 0.87441D+02 0.89053D+02 J/(mol K) Sp.Heat(P) 0.95756D+02 0.97367D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12144D-19 0.29491D-19 QZvib 0.17487D+03 0.22831D+03 Energy 0.25035D+03 0.24838D+03 kJ/mol Enthalpy 0.25450D+03 0.25254D+03 kJ/mol Entropy 0.39982D+03 0.40327D+03 J/(mol K) Sp.Heat(V) 0.13246D+03 0.13464D+03 J/(mol K) Sp.Heat(P) 0.14077D+03 0.14296D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.64649D-06 0.13060D-05 QZvib 0.77578D+05 0.11491D+06 Energy 0.33324D+03 0.33240D+03 kJ/mol Enthalpy 0.34156D+03 0.34072D+03 kJ/mol Entropy 0.51820D+03 0.52321D+03 J/(mol K) Sp.Heat(V) 0.19020D+03 0.19242D+03 J/(mol K) Sp.Heat(P) 0.19851D+03 0.20073D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.68614D+00 0.13649D+01 QZvib 0.16693D+08 0.27001D+08 Energy 0.43542D+03 0.43559D+03 kJ/mol Enthalpy 0.44789D+03 0.44806D+03 kJ/mol Entropy 0.60409D+03 0.60992D+03 J/(mol K) Sp.Heat(V) 0.21545D+03 0.21720D+03 J/(mol K) Sp.Heat(P) 0.22376D+03 0.22552D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.48470D+04 0.97443D+04 QZvib 0.16791D+10 0.28904D+10 Energy 0.54663D+03 0.54755D+03 kJ/mol Enthalpy 0.56326D+03 0.56418D+03 kJ/mol Entropy 0.67038D+03 0.67665D+03 J/(mol K) Sp.Heat(V) 0.22806D+03 0.22933D+03 J/(mol K) Sp.Heat(P) 0.23637D+03 0.23764D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.339358D-02 0.109874D-01 0.309840D-06 2(1) -0.324031D-02 0.412333D-02 0.105892D-04 3(1) 0.103642D-01 -0.551084D-03 0.665103D-06 4(1) 0.886650D-01 0.243865D-01 -0.549480D-05 5(1) 0.409328D-02 -0.746199D-02 0.247512D-06 6(1) -0.509431D-01 0.864067D-02 0.899035D-06 7(1) 0.341177D-02 0.658541D-02 0.309200D-05 8(1) -0.477646D-02 0.114033D-01 0.364700D-04 9(1) -0.641623D-02 0.855912D-03 0.233116D-04 10(1) 0.170087D-01 -0.784722D-02 -0.845734D-06 11(1) -0.582224D-01 0.462918D-02 0.157650D-04 12(1) 0.182314D-01 -0.108579D-02 -0.140003D-05 13(1) -0.243942D-01 -0.567573D-03 -0.649902D-06 14(1) -0.223082D-03 0.627391D-02 0.347625D-05 15(1) 0.266895D-01 -0.198723D-01 -0.187887D-07 16(1) 0.190110D-01 -0.108232D+00 0.431980D-07 17(1) 0.264437D-04 0.657989D-05 -0.936545D-02 18(1) 0.336884D-05 0.839164D-06 0.742620D-02 19(1) 0.814622D-05 0.202645D-05 -0.334593D-01 20(1) 0.303607D-06 0.693824D-07 0.977564D-02 21(1) 0.528663D-06 0.131584D-06 0.639163D-02 22(1) 0.662739D-05 0.164961D-05 0.501873D-01 23(1) 0.145078D-04 0.361019D-05 -0.340648D-01 24(1) -0.256588D-05 -0.638912D-06 0.133391D-01 25(1) -0.312340D-05 -0.777863D-06 -0.510602D-02 26(1) 0.782873D-05 0.195034D-05 -0.180361D-01 27(1) -0.171048D-06 -0.428351D-07 -0.307044D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.264193D-03 -0.285169D-02 -0.255501D-10 2(2) 0.161091D-03 -0.520862D-03 -0.361603D-09 3(2) -0.212597D-03 0.179629D-03 -0.159750D-09 4(2) -0.935569D-02 -0.206493D-02 -0.128800D-09 5(2) -0.851911D-03 0.365825D-03 0.167136D-09 6(2) 0.107382D-02 -0.890359D-03 0.699072D-09 7(2) -0.768094D-03 -0.591801D-03 -0.397150D-09 8(2) 0.922397D-04 0.486482D-05 0.275188D-09 9(2) 0.129001D-02 0.201304D-03 0.475906D-09 10(2) 0.201727D-02 0.349747D-03 0.212901D-09 11(2) -0.464897D-02 -0.957062D-03 0.116739D-09 12(2) -0.123531D-02 0.103098D-02 -0.403406D-09 13(2) 0.503527D-02 0.423434D-03 -0.153299D-09 14(2) 0.761281D-02 -0.100881D-02 -0.210994D-09 15(2) 0.152461D-03 0.583011D-03 -0.689557D-09 16(2) -0.796829D-03 -0.155081D-01 0.105656D-08 17(2) 0.165292D-03 -0.145501D-03 -0.138870D-09 18(2) -0.141737D-03 0.159445D-03 -0.237917D-09 19(2) -0.571882D-03 0.141057D-03 -0.112344D-09 20(2) -0.197525D-02 -0.711715D-03 -0.427944D-09 21(2) 0.517460D-05 0.325961D-03 0.177736D-09 22(2) 0.538520D-02 0.742476D-03 0.325850D-09 23(2) 0.706428D-02 0.179374D-02 -0.540272D-10 24(2) -0.166275D-01 -0.374521D-02 -0.342684D-09 25(2) 0.119271D-03 -0.101607D-02 -0.225132D-09 26(2) -0.338961D-02 0.423113D-03 -0.191976D-09 27(2) 0.115616D-03 -0.199623D-03 0.905079D-10 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.281607D-04 0.173639D-02 -0.357738D-09 3(1) 1(1) -0.133103D-03 -0.160746D-03 0.118282D-09 3(1) 2(1) -0.553005D-03 0.179134D-02 -0.139798D-09 4(1) 1(1) 0.310156D-03 -0.619399D-03 0.397650D-10 4(1) 2(1) 0.660512D-03 -0.137212D-02 0.754609D-10 4(1) 3(1) -0.257904D-03 -0.124697D-03 0.405395D-09 5(1) 1(1) -0.193787D-03 0.154263D-03 -0.317307D-09 5(1) 2(1) -0.694349D-03 0.211102D-02 0.155907D-09 5(1) 3(1) -0.143506D-03 0.706681D-04 -0.163019D-09 5(1) 4(1) 0.297046D-03 -0.794052D-04 -0.383584D-09 6(1) 1(1) -0.120419D-02 -0.185629D-02 -0.271690D-09 6(1) 2(1) 0.386321D-03 -0.370458D-03 -0.173825D-09 6(1) 3(1) 0.506622D-03 -0.976168D-03 0.217976D-09 6(1) 4(1) -0.688811D-03 0.127074D-02 -0.269025D-09 6(1) 5(1) 0.331005D-03 0.617862D-03 0.591125D-10 7(1) 1(1) -0.868412D-03 -0.178899D-04 0.556450D-10 7(1) 2(1) -0.736667D-03 0.418167D-04 0.309901D-10 7(1) 3(1) 0.348762D-03 -0.128814D-03 -0.446216D-09 7(1) 4(1) 0.290089D-02 0.114334D-02 -0.393671D-09 7(1) 5(1) -0.106612D-02 0.372735D-04 0.803667D-09 7(1) 6(1) 0.248803D-03 -0.406934D-03 -0.184824D-09 8(1) 1(1) -0.185657D-03 0.164772D-03 -0.212231D-09 8(1) 2(1) 0.558928D-03 -0.296751D-03 0.906214D-10 8(1) 3(1) 0.232463D-05 -0.755944D-03 -0.126839D-09 8(1) 4(1) 0.285826D-03 -0.369238D-03 -0.222324D-09 8(1) 5(1) -0.651299D-03 0.191947D-04 0.229656D-09 8(1) 6(1) 0.118874D-02 -0.228194D-02 0.501538D-09 8(1) 7(1) -0.335585D-03 0.118173D-02 0.333521D-09 9(1) 1(1) 0.208715D-04 -0.820657D-03 -0.309815D-09 9(1) 2(1) -0.652857D-03 0.385934D-03 -0.465264D-09 9(1) 3(1) 0.733441D-03 -0.180706D-02 -0.130006D-09 9(1) 4(1) -0.157355D-02 -0.599876D-03 -0.191185D-09 9(1) 5(1) -0.181256D-03 0.328652D-02 0.529953D-09 9(1) 6(1) 0.441514D-03 0.146271D-02 0.449636D-09 9(1) 7(1) -0.857914D-03 0.482605D-03 0.133910D-09 9(1) 8(1) -0.951132D-04 -0.105029D-04 0.544412D-09 10(1) 1(1) -0.424631D-03 0.676973D-05 0.103627D-09 10(1) 2(1) 0.185078D-03 0.234127D-03 -0.275000D-09 10(1) 3(1) -0.798182D-03 0.433253D-03 -0.293271D-09 10(1) 4(1) -0.127007D-02 -0.589581D-03 -0.550577D-09 10(1) 5(1) 0.886334D-03 -0.719857D-03 0.384885D-09 10(1) 6(1) 0.262590D-02 -0.387938D-03 0.661965D-09 10(1) 7(1) -0.257953D-02 -0.179266D-03 -0.131565D-09 10(1) 8(1) -0.396616D-03 -0.844186D-03 0.156701D-09 10(1) 9(1) -0.684513D-03 0.158370D-03 0.464324D-09 11(1) 1(1) 0.861878D-03 0.662278D-04 -0.142347D-09 11(1) 2(1) -0.754994D-04 -0.285951D-03 -0.378907D-09 11(1) 3(1) -0.126195D-03 -0.131955D-03 0.326336D-09 11(1) 4(1) 0.111919D-03 0.174280D-03 0.633906D-09 11(1) 5(1) -0.123510D-02 0.670761D-04 -0.920254D-09 11(1) 6(1) -0.215509D-03 -0.116809D-04 0.338601D-09 11(1) 7(1) -0.669142D-03 -0.836056D-03 -0.229142D-09 11(1) 8(1) 0.565226D-03 0.694555D-03 -0.828321D-10 11(1) 9(1) 0.563282D-02 0.112978D-02 -0.342644D-09 11(1) 10(1) -0.106431D-01 -0.282773D-02 -0.276147D-09 12(1) 1(1) -0.476051D-03 0.489069D-03 0.221202D-10 12(1) 2(1) -0.360739D-03 0.832701D-03 0.392151D-10 12(1) 3(1) 0.671211D-04 0.604098D-05 0.382141D-09 12(1) 4(1) -0.409955D-02 -0.818187D-03 -0.243261D-09 12(1) 5(1) -0.133888D-02 0.123758D-03 -0.437665D-09 12(1) 6(1) 0.155720D-02 -0.432866D-04 -0.494201D-09 12(1) 7(1) -0.160188D-02 -0.593149D-03 0.463393D-09 12(1) 8(1) -0.413552D-01 -0.838010D-02 -0.894962D-09 12(1) 9(1) 0.110867D-02 0.375320D-03 -0.480811D-10 12(1) 10(1) -0.311400D-02 -0.437618D-03 0.320653D-09 12(1) 11(1) -0.100224D-02 -0.121613D-02 -0.195215D-09 13(1) 1(1) 0.405579D-03 -0.103493D-02 0.560210D-09 13(1) 2(1) -0.181799D-03 -0.303928D-03 -0.108530D-09 13(1) 3(1) -0.261125D-03 -0.341321D-03 -0.710682D-09 13(1) 4(1) -0.977106D-03 -0.209905D-03 -0.949212D-10 13(1) 5(1) -0.699158D-03 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-0.599364D-09 0.110890D-09 -0.407837D-02 23(1) 14(1) -0.932222D-09 0.303840D-10 -0.126974D-01 23(1) 15(1) 0.137045D-07 -0.191765D-08 0.891300D-02 23(1) 16(1) 0.735773D-09 -0.266304D-09 0.211013D-02 23(1) 17(1) 0.191153D-03 -0.274092D-03 -0.233432D-10 23(1) 18(1) 0.276776D-03 -0.270198D-03 0.144716D-09 23(1) 19(1) 0.318173D-03 0.109212D-02 -0.412974D-09 23(1) 20(1) -0.296455D-02 -0.140271D-02 -0.618881D-09 23(1) 21(1) -0.173573D-03 0.211043D-02 0.355925D-09 23(1) 22(1) -0.871092D-02 -0.166612D-02 -0.256607D-09 24(1) 1(1) -0.673000D-10 0.838199D-10 0.730778D-04 24(1) 2(1) 0.291349D-09 -0.103349D-09 -0.312242D-03 24(1) 3(1) 0.134859D-09 0.657375D-10 0.617759D-03 24(1) 4(1) 0.190289D-10 0.192533D-09 -0.538247D-03 24(1) 5(1) 0.281619D-09 -0.239143D-09 -0.279617D-03 24(1) 6(1) -0.161234D-08 -0.665351D-09 0.421101D-04 24(1) 7(1) 0.859912D-09 -0.109864D-09 0.215560D-02 24(1) 8(1) -0.937755D-10 0.457197D-10 -0.138181D-02 24(1) 9(1) 0.328842D-09 -0.142291D-09 0.524424D-05 24(1) 10(1) 0.596843D-09 0.174719D-09 -0.386904D-03 24(1) 11(1) -0.509823D-09 0.181870D-10 -0.101592D-02 24(1) 12(1) -0.463571D-09 0.155272D-09 0.189671D-03 24(1) 13(1) -0.497611D-09 0.256583D-09 0.832668D-02 24(1) 14(1) -0.189295D-08 0.200831D-09 -0.361861D-02 24(1) 15(1) -0.647327D-10 0.345023D-10 0.224235D-02 24(1) 16(1) 0.250459D-09 0.123569D-09 0.237257D-02 24(1) 17(1) 0.635938D-04 0.399799D-03 0.182774D-09 24(1) 18(1) 0.748560D-03 0.158765D-03 0.950457D-10 24(1) 19(1) -0.911779D-03 0.283478D-03 0.113705D-09 24(1) 20(1) -0.402661D-03 -0.122379D-02 -0.249472D-09 24(1) 21(1) -0.121675D-02 0.159726D-02 0.200161D-09 24(1) 22(1) 0.101788D-01 0.243815D-02 0.400730D-09 24(1) 23(1) -0.190077D-01 -0.519583D-02 -0.266039D-09 25(1) 1(1) -0.620474D-09 -0.307894D-10 0.645482D-03 25(1) 2(1) 0.414674D-09 0.190700D-09 0.215177D-02 25(1) 3(1) 0.628211D-09 -0.177098D-09 0.164498D-03 25(1) 4(1) -0.681954D-09 0.759744D-10 0.482910D-03 25(1) 5(1) -0.374397D-09 0.554330D-09 -0.919043D-03 25(1) 6(1) -0.369560D-09 -0.108159D-08 0.270751D-04 25(1) 7(1) 0.115829D-11 -0.111947D-11 -0.295718D-03 25(1) 8(1) -0.194248D-09 0.398328D-10 0.917700D-03 25(1) 9(1) 0.908331D-10 0.448528D-10 0.217995D-02 25(1) 10(1) -0.218113D-09 -0.160420D-09 -0.107259D-02 25(1) 11(1) 0.622433D-09 0.244380D-09 0.743975D-03 25(1) 12(1) -0.178952D-08 0.104078D-10 -0.212337D-02 25(1) 13(1) 0.209075D-08 -0.735343D-10 -0.678418D-02 25(1) 14(1) 0.154289D-08 0.106471D-09 0.673513D-02 25(1) 15(1) 0.923970D-09 -0.482368D-10 0.386683D-02 25(1) 16(1) 0.166075D-08 -0.469643D-10 0.398009D-03 25(1) 17(1) -0.102392D-02 -0.209196D-03 -0.940747D-10 25(1) 18(1) 0.331470D-05 -0.495949D-03 0.370488D-09 25(1) 19(1) -0.107170D-02 0.502448D-02 0.223219D-09 25(1) 20(1) 0.392793D-02 -0.910405D-03 0.457761D-10 25(1) 21(1) 0.781762D-02 0.679234D-03 -0.279846D-09 25(1) 22(1) 0.303925D-02 -0.129563D-03 -0.443209D-10 25(1) 23(1) 0.293021D-02 0.470079D-03 0.233725D-10 25(1) 24(1) 0.362777D-02 0.267484D-03 0.151087D-09 26(1) 1(1) 0.470950D-09 -0.151498D-09 -0.154346D-03 26(1) 2(1) 0.940613D-10 0.296757D-11 -0.735725D-03 26(1) 3(1) -0.139223D-09 0.116849D-09 0.334041D-03 26(1) 4(1) -0.304126D-10 0.164979D-10 -0.634828D-03 26(1) 5(1) -0.971740D-10 -0.286430D-09 0.102193D-02 26(1) 6(1) 0.203393D-09 0.372834D-09 -0.416543D-03 26(1) 7(1) 0.252579D-09 0.253576D-09 0.203792D-02 26(1) 8(1) 0.267997D-09 0.618484D-10 0.206503D-03 26(1) 9(1) -0.575712D-09 0.167799D-09 -0.176629D-02 26(1) 10(1) -0.301774D-09 -0.970136D-10 -0.717992D-03 26(1) 11(1) -0.119615D-08 0.341752D-09 -0.243649D-02 26(1) 12(1) 0.167287D-08 -0.168559D-09 -0.575537D-02 26(1) 13(1) -0.142500D-08 0.244233D-09 -0.601778D-02 26(1) 14(1) -0.458281D-09 -0.266164D-09 0.128406D-04 26(1) 15(1) -0.147868D-09 0.153766D-10 -0.969398D-03 26(1) 16(1) 0.194572D-09 -0.513458D-09 -0.420226D-03 26(1) 17(1) 0.819012D-04 0.210501D-03 -0.124987D-09 26(1) 18(1) -0.316827D-03 -0.123768D-03 0.211675D-10 26(1) 19(1) -0.284605D-02 -0.177871D-02 -0.135829D-09 26(1) 20(1) 0.635462D-03 0.646187D-03 0.123628D-09 26(1) 21(1) -0.133561D-02 0.901231D-04 -0.207043D-09 26(1) 22(1) 0.168015D-02 -0.415960D-04 -0.393513D-09 26(1) 23(1) -0.544601D-03 -0.316331D-03 -0.308213D-09 26(1) 24(1) 0.111325D-02 -0.115486D-03 -0.352338D-09 26(1) 25(1) 0.601323D-03 0.257062D-02 -0.602139D-09 27(1) 1(1) 0.448799D-09 0.565354D-10 0.449446D-04 27(1) 2(1) -0.566927D-09 -0.294024D-10 0.790843D-03 27(1) 3(1) -0.246813D-09 0.275653D-10 0.347144D-04 27(1) 4(1) -0.588745D-09 0.137643D-09 -0.206019D-02 27(1) 5(1) 0.763973D-09 -0.217926D-09 -0.154782D-03 27(1) 6(1) 0.676129D-09 0.143394D-11 -0.630122D-03 27(1) 7(1) -0.165459D-09 -0.112471D-10 0.152148D-02 27(1) 8(1) 0.325887D-09 0.264036D-09 -0.169423D-02 27(1) 9(1) 0.648512D-09 -0.264953D-09 -0.144611D-02 27(1) 10(1) 0.186945D-08 -0.200902D-09 0.103726D-02 27(1) 11(1) -0.594803D-09 0.523467D-10 0.627808D-02 27(1) 12(1) 0.511685D-09 0.248302D-09 0.171462D-02 27(1) 13(1) -0.150178D-09 0.304154D-10 -0.407620D-03 27(1) 14(1) -0.487481D-09 0.125777D-09 0.108074D-02 27(1) 15(1) 0.200551D-08 0.128744D-09 0.496875D-02 27(1) 16(1) 0.167664D-09 -0.113902D-09 0.304107D-02 27(1) 17(1) -0.100762D-03 0.259823D-03 0.191826D-09 27(1) 18(1) -0.714218D-04 0.136064D-03 0.131244D-09 27(1) 19(1) -0.381121D-03 0.123719D-02 -0.288659D-09 27(1) 20(1) 0.169323D-02 -0.742512D-03 -0.397288D-10 27(1) 21(1) 0.102653D-02 0.972077D-03 0.572356D-10 27(1) 22(1) -0.274743D-03 0.207561D-04 -0.440961D-10 27(1) 23(1) -0.608446D-04 0.293301D-02 -0.611140D-09 27(1) 24(1) -0.310344D-02 0.863152D-03 0.134365D-09 27(1) 25(1) -0.390836D-02 0.729560D-03 0.134484D-09 27(1) 26(1) -0.720018D-02 0.394509D-03 -0.416241D-09 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.414724D-02 0.115830D-01 0.242023D-05 2(1) -0.488117D-02 0.200861D-02 0.945347D-05 3(1) 0.939205D-02 0.118813D-03 0.313144D-05 4(1) 0.886650D-01 0.243865D-01 -0.549480D-05 5(1) 0.502770D-02 -0.632851D-02 0.214925D-06 6(1) -0.501807D-01 0.742079D-02 -0.286032D-05 7(1) 0.341177D-02 0.658541D-02 0.309200D-05 8(1) -0.999568D-02 0.122323D-01 0.363687D-04 9(1) -0.641623D-02 0.855912D-03 0.233116D-04 10(1) 0.141536D-01 -0.749535D-02 -0.791717D-06 11(1) -0.582224D-01 0.462918D-02 0.157650D-04 12(1) 0.182314D-01 -0.108579D-02 -0.140003D-05 13(1) -0.243115D-01 -0.102822D-02 -0.904224D-06 14(1) -0.201954D-02 0.621505D-02 0.341893D-05 15(1) 0.266895D-01 -0.198723D-01 -0.187887D-07 16(1) 0.190110D-01 -0.108232D+00 0.431980D-07 17(1) 0.238480D-04 0.593401D-05 -0.834352D-02 18(1) 0.334866D-05 0.834126D-06 0.738817D-02 19(1) 0.814622D-05 0.202645D-05 -0.334593D-01 20(1) 0.350437D-06 0.813955D-07 0.104708D-01 21(1) 0.490396D-06 0.122766D-06 0.522293D-02 22(1) 0.662739D-05 0.164961D-05 0.501873D-01 23(1) 0.145078D-04 0.361019D-05 -0.340648D-01 24(1) -0.228261D-05 -0.568504D-06 0.136336D-01 25(1) -0.312340D-05 -0.777863D-06 -0.510602D-02 26(1) 0.782873D-05 0.195034D-05 -0.180361D-01 27(1) -0.171048D-06 -0.428351D-07 -0.307044D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.235153D-03 -0.257747D-02 -0.524024D-10 2(2) 0.188264D-03 0.102686D-02 -0.142297D-09 3(2) 0.211037D-03 -0.667126D-03 -0.232622D-09 4(2) -0.935569D-02 -0.206493D-02 -0.128800D-09 5(2) -0.702340D-03 0.324984D-03 0.188037D-09 6(2) 0.186846D-02 -0.457879D-03 0.817860D-09 7(2) -0.766532D-03 -0.613401D-03 -0.408741D-09 8(2) 0.922397D-04 0.486482D-05 0.275188D-09 9(2) 0.129001D-02 0.201304D-03 0.475906D-09 10(2) 0.201727D-02 0.349747D-03 0.212901D-09 11(2) -0.464897D-02 -0.957062D-03 0.116739D-09 12(2) -0.123531D-02 0.103098D-02 -0.403406D-09 13(2) 0.106923D-01 -0.236177D-02 -0.297407D-06 14(2) 0.761281D-02 -0.100881D-02 -0.210994D-09 15(2) 0.152461D-03 0.583011D-03 -0.689557D-09 16(2) -0.796829D-03 -0.155081D-01 0.105656D-08 17(2) 0.119588D-03 -0.582168D-03 -0.135444D-09 18(2) -0.196923D-03 0.221381D-04 -0.370630D-09 19(2) -0.748011D-03 0.219340D-03 -0.720957D-10 20(2) -0.125043D-02 -0.104385D-02 -0.542507D-10 21(2) -0.492377D-04 0.283229D-03 0.149162D-09 22(2) 0.538520D-02 0.742476D-03 0.325850D-09 23(2) 0.706428D-02 0.179374D-02 -0.540272D-10 24(2) -0.166275D-01 -0.374521D-02 -0.342684D-09 25(2) 0.119271D-03 -0.101607D-02 -0.225132D-09 26(2) -0.338961D-02 0.423113D-03 -0.191976D-09 27(2) 0.115616D-03 -0.199623D-03 0.905079D-10 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.281607D-04 0.173639D-02 -0.357738D-09 3(1) 1(1) -0.133103D-03 -0.160746D-03 0.118282D-09 3(1) 2(1) -0.553005D-03 0.179134D-02 -0.139798D-09 4(1) 1(1) 0.310156D-03 -0.619399D-03 0.397650D-10 4(1) 2(1) 0.660512D-03 -0.137212D-02 0.754609D-10 4(1) 3(1) -0.257904D-03 -0.124697D-03 0.405395D-09 5(1) 1(1) -0.193787D-03 0.154263D-03 -0.317307D-09 5(1) 2(1) -0.694349D-03 0.211102D-02 0.155907D-09 5(1) 3(1) -0.143506D-03 0.706681D-04 -0.163019D-09 5(1) 4(1) 0.297046D-03 -0.794052D-04 -0.383584D-09 6(1) 1(1) -0.120419D-02 -0.185629D-02 -0.271690D-09 6(1) 2(1) 0.386321D-03 -0.370458D-03 -0.173825D-09 6(1) 3(1) 0.506622D-03 -0.976168D-03 0.217976D-09 6(1) 4(1) -0.688811D-03 0.127074D-02 -0.269025D-09 6(1) 5(1) 0.331005D-03 0.617862D-03 0.591125D-10 7(1) 1(1) -0.868412D-03 -0.178899D-04 0.556450D-10 7(1) 2(1) -0.736667D-03 0.418167D-04 0.309901D-10 7(1) 3(1) 0.348762D-03 -0.128814D-03 -0.446216D-09 7(1) 4(1) 0.290089D-02 0.114334D-02 -0.393671D-09 7(1) 5(1) -0.106612D-02 0.372735D-04 0.803667D-09 7(1) 6(1) 0.248803D-03 -0.406934D-03 -0.184824D-09 8(1) 1(1) -0.185657D-03 0.164772D-03 -0.212231D-09 8(1) 2(1) 0.558928D-03 -0.296751D-03 0.906214D-10 8(1) 3(1) 0.232463D-05 -0.755944D-03 -0.126839D-09 8(1) 4(1) 0.285826D-03 -0.369238D-03 -0.222324D-09 8(1) 5(1) -0.651299D-03 0.191947D-04 0.229656D-09 8(1) 6(1) 0.118874D-02 -0.228194D-02 0.501538D-09 8(1) 7(1) -0.335585D-03 0.118173D-02 0.333521D-09 9(1) 1(1) 0.208715D-04 -0.820657D-03 -0.309815D-09 9(1) 2(1) -0.652857D-03 0.385934D-03 -0.465264D-09 9(1) 3(1) 0.733441D-03 -0.180706D-02 -0.130006D-09 9(1) 4(1) -0.157355D-02 -0.599876D-03 -0.191185D-09 9(1) 5(1) -0.181256D-03 0.328652D-02 0.529953D-09 9(1) 6(1) 0.441514D-03 0.146271D-02 0.449636D-09 9(1) 7(1) -0.857914D-03 0.482605D-03 0.133910D-09 9(1) 8(1) -0.951132D-04 -0.105029D-04 0.544412D-09 10(1) 1(1) -0.424631D-03 0.676973D-05 0.103627D-09 10(1) 2(1) 0.185078D-03 0.234127D-03 -0.275000D-09 10(1) 3(1) -0.798182D-03 0.433253D-03 -0.293271D-09 10(1) 4(1) -0.127007D-02 -0.589581D-03 -0.550577D-09 10(1) 5(1) 0.886334D-03 -0.719857D-03 0.384885D-09 10(1) 6(1) 0.262590D-02 -0.387938D-03 0.661965D-09 10(1) 7(1) -0.257953D-02 -0.179266D-03 -0.131565D-09 10(1) 8(1) -0.396616D-03 -0.844186D-03 0.156701D-09 10(1) 9(1) -0.684513D-03 0.158370D-03 0.464324D-09 11(1) 1(1) 0.861878D-03 0.662278D-04 -0.142347D-09 11(1) 2(1) -0.754994D-04 -0.285951D-03 -0.378907D-09 11(1) 3(1) -0.126195D-03 -0.131955D-03 0.326336D-09 11(1) 4(1) 0.111919D-03 0.174280D-03 0.633906D-09 11(1) 5(1) -0.123510D-02 0.670761D-04 -0.920254D-09 11(1) 6(1) -0.215509D-03 -0.116809D-04 0.338601D-09 11(1) 7(1) -0.669142D-03 -0.836056D-03 -0.229142D-09 11(1) 8(1) 0.565226D-03 0.694555D-03 -0.828321D-10 11(1) 9(1) 0.563282D-02 0.112978D-02 -0.342644D-09 11(1) 10(1) -0.106431D-01 -0.282773D-02 -0.276147D-09 12(1) 1(1) -0.476051D-03 0.489069D-03 0.221202D-10 12(1) 2(1) -0.360739D-03 0.832701D-03 0.392151D-10 12(1) 3(1) 0.671211D-04 0.604098D-05 0.382141D-09 12(1) 4(1) -0.409955D-02 -0.818187D-03 -0.243261D-09 12(1) 5(1) -0.133888D-02 0.123758D-03 -0.437665D-09 12(1) 6(1) 0.155720D-02 -0.432866D-04 -0.494201D-09 12(1) 7(1) -0.160188D-02 -0.593149D-03 0.463393D-09 12(1) 8(1) -0.413552D-01 -0.838010D-02 -0.894962D-09 12(1) 9(1) 0.110867D-02 0.375320D-03 -0.480811D-10 12(1) 10(1) -0.311400D-02 -0.437618D-03 0.320653D-09 12(1) 11(1) -0.100224D-02 -0.121613D-02 -0.195215D-09 13(1) 1(1) 0.405579D-03 -0.103493D-02 0.560210D-09 13(1) 2(1) -0.181799D-03 -0.303928D-03 -0.108530D-09 13(1) 3(1) -0.261125D-03 -0.341321D-03 -0.710682D-09 13(1) 4(1) -0.977106D-03 -0.209905D-03 -0.949212D-10 13(1) 5(1) -0.699158D-03 -0.237071D-02 -0.417091D-10 13(1) 6(1) -0.169248D-02 -0.574245D-03 -0.974860D-10 13(1) 7(1) -0.271572D-02 0.320812D-03 -0.401983D-09 13(1) 8(1) 0.501011D-02 0.111069D-02 0.534579D-09 13(1) 9(1) 0.339815D-03 0.596331D-03 0.175353D-09 13(1) 10(1) -0.739158D-03 -0.981328D-04 0.115196D-09 13(1) 11(1) 0.407779D-02 0.786535D-03 -0.620731D-09 13(1) 12(1) -0.410473D-02 0.389084D-02 -0.264491D-09 14(1) 1(1) 0.504839D-04 0.710426D-04 -0.497494D-10 14(1) 2(1) 0.862246D-03 0.119679D-03 0.193041D-09 14(1) 3(1) 0.554422D-03 0.874872D-04 -0.148564D-09 14(1) 4(1) 0.433557D-03 -0.511590D-03 -0.261677D-09 14(1) 5(1) -0.132570D-02 -0.392179D-02 0.488982D-10 14(1) 6(1) 0.843409D-03 0.724462D-03 -0.538650D-09 14(1) 7(1) 0.259089D-02 -0.132106D-02 0.131562D-09 14(1) 8(1) -0.430379D-02 -0.152226D-02 -0.524420D-09 14(1) 9(1) -0.549280D-03 -0.396534D-02 0.122757D-06 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-0.177098D-09 0.164498D-03 25(1) 4(1) -0.681954D-09 0.759744D-10 0.482910D-03 25(1) 5(1) -0.374397D-09 0.554330D-09 -0.919043D-03 25(1) 6(1) -0.369560D-09 -0.108159D-08 0.270751D-04 25(1) 7(1) 0.115829D-11 -0.111947D-11 -0.295718D-03 25(1) 8(1) -0.194248D-09 0.398328D-10 0.917700D-03 25(1) 9(1) 0.908331D-10 0.448528D-10 0.217995D-02 25(1) 10(1) -0.218113D-09 -0.160420D-09 -0.107259D-02 25(1) 11(1) 0.622433D-09 0.244380D-09 0.743975D-03 25(1) 12(1) -0.178952D-08 0.104078D-10 -0.212337D-02 25(1) 13(1) 0.209075D-08 -0.735343D-10 -0.678418D-02 25(1) 14(1) 0.154289D-08 0.106471D-09 0.673513D-02 25(1) 15(1) 0.117193D-05 0.291567D-06 -0.264762D-02 25(1) 16(1) 0.166075D-08 -0.469643D-10 0.398009D-03 25(1) 17(1) -0.102392D-02 -0.209196D-03 -0.940747D-10 25(1) 18(1) 0.331470D-05 -0.495949D-03 0.370488D-09 25(1) 19(1) -0.107170D-02 0.502448D-02 0.223219D-09 25(1) 20(1) 0.392793D-02 -0.910405D-03 0.457761D-10 25(1) 21(1) 0.781762D-02 0.679234D-03 -0.279846D-09 25(1) 22(1) 0.303925D-02 -0.129563D-03 -0.443209D-10 25(1) 23(1) 0.293021D-02 0.470079D-03 0.233725D-10 25(1) 24(1) 0.362777D-02 0.267484D-03 0.151087D-09 26(1) 1(1) 0.470950D-09 -0.151498D-09 -0.154346D-03 26(1) 2(1) 0.940613D-10 0.296757D-11 -0.735725D-03 26(1) 3(1) -0.139223D-09 0.116849D-09 0.334041D-03 26(1) 4(1) -0.304126D-10 0.164979D-10 -0.634828D-03 26(1) 5(1) -0.971740D-10 -0.286430D-09 0.102193D-02 26(1) 6(1) 0.203393D-09 0.372834D-09 -0.416543D-03 26(1) 7(1) 0.252579D-09 0.253576D-09 0.203792D-02 26(1) 8(1) 0.267997D-09 0.618484D-10 0.206503D-03 26(1) 9(1) -0.575712D-09 0.167799D-09 -0.176629D-02 26(1) 10(1) -0.301774D-09 -0.970136D-10 -0.717992D-03 26(1) 11(1) -0.119615D-08 0.341752D-09 -0.243649D-02 26(1) 12(1) 0.167287D-08 -0.168559D-09 -0.575537D-02 26(1) 13(1) -0.142500D-08 0.244233D-09 -0.601778D-02 26(1) 14(1) -0.458281D-09 -0.266164D-09 0.128406D-04 26(1) 15(1) -0.147868D-09 0.153766D-10 -0.969398D-03 26(1) 16(1) 0.194572D-09 -0.513458D-09 -0.420226D-03 26(1) 17(1) 0.819012D-04 0.210501D-03 -0.124987D-09 26(1) 18(1) -0.316827D-03 -0.123768D-03 0.211675D-10 26(1) 19(1) -0.284605D-02 -0.177871D-02 -0.135829D-09 26(1) 20(1) 0.635462D-03 0.646187D-03 0.123628D-09 26(1) 21(1) -0.133561D-02 0.901231D-04 -0.207043D-09 26(1) 22(1) 0.168015D-02 -0.415960D-04 -0.393513D-09 26(1) 23(1) -0.544601D-03 -0.316331D-03 -0.308213D-09 26(1) 24(1) 0.111325D-02 -0.115486D-03 -0.352338D-09 26(1) 25(1) 0.601323D-03 0.257062D-02 -0.602139D-09 27(1) 1(1) 0.448799D-09 0.565354D-10 0.449446D-04 27(1) 2(1) -0.566927D-09 -0.294024D-10 0.790843D-03 27(1) 3(1) -0.246813D-09 0.275653D-10 0.347144D-04 27(1) 4(1) -0.588745D-09 0.137643D-09 -0.206019D-02 27(1) 5(1) 0.763973D-09 -0.217926D-09 -0.154782D-03 27(1) 6(1) 0.676129D-09 0.143394D-11 -0.630122D-03 27(1) 7(1) -0.165459D-09 -0.112471D-10 0.152148D-02 27(1) 8(1) 0.325887D-09 0.264036D-09 -0.169423D-02 27(1) 9(1) 0.914759D-07 0.207753D-07 0.126127D-02 27(1) 10(1) 0.186945D-08 -0.200902D-09 0.103726D-02 27(1) 11(1) -0.594803D-09 0.523467D-10 0.627808D-02 27(1) 12(1) 0.511685D-09 0.248302D-09 0.171462D-02 27(1) 13(1) -0.150178D-09 0.304154D-10 -0.407620D-03 27(1) 14(1) -0.487481D-09 0.125777D-09 0.108074D-02 27(1) 15(1) 0.200551D-08 0.128744D-09 0.496875D-02 27(1) 16(1) 0.167664D-09 -0.113902D-09 0.304107D-02 27(1) 17(1) -0.100762D-03 0.259823D-03 0.191826D-09 27(1) 18(1) -0.714218D-04 0.136064D-03 0.131244D-09 27(1) 19(1) -0.381121D-03 0.123719D-02 -0.288659D-09 27(1) 20(1) 0.169323D-02 -0.742512D-03 -0.397288D-10 27(1) 21(1) 0.102653D-02 0.972077D-03 0.572356D-10 27(1) 22(1) -0.274743D-03 0.207561D-04 -0.440961D-10 27(1) 23(1) -0.608446D-04 0.293301D-02 -0.611140D-09 27(1) 24(1) -0.310344D-02 0.863152D-03 0.134365D-09 27(1) 25(1) -0.390836D-02 0.729560D-03 0.134484D-09 27(1) 26(1) -0.720018D-02 0.394509D-03 -0.416241D-09 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3144.221 3016.508 4.03507921 7.39410284 2(1) 3109.765 2964.699 0.59612299 1.33759426 3(1) 3062.846 2935.725 5.03578316 4.19433183 4(1) 1859.032 1822.778 331.84863739 249.61188461 5(1) 1440.768 1396.350 2.55203226 1.47723252 6(1) 1263.785 1238.386 64.79544631 51.60384083 7(1) 1238.703 1207.751 1.52775882 1.07586803 8(1) 1164.982 1137.006 4.16885367 4.59479152 9(1) 1033.818 1012.386 0.37632962 0.68695644 10(1) 978.520 953.025 4.47273781 3.95874169 11(1) 839.335 819.759 48.39648305 45.28556477 12(1) 698.534 685.892 5.09101582 3.70502755 13(1) 495.251 492.774 3.56794507 4.72502141 14(1) 405.948 402.207 0.36004918 0.27815668 15(1) 264.315 262.042 4.25229063 4.69858551 16(1) 51.755 42.264 9.20427886 8.26481556 17(1) 3114.232 2966.275 4.56178579 3.34403188 18(1) 3058.537 2933.410 1.66289391 2.59300713 19(1) 1422.768 1385.269 29.87138056 25.11456400 20(1) 1262.587 1231.427 2.85840137 2.18637573 21(1) 1192.110 1169.640 0.31079638 0.51669941 22(1) 1096.824 1063.188 43.31126511 43.36660238 23(1) 997.411 977.675 19.98344942 18.37231746 24(1) 911.170 886.612 1.51587500 2.66876899 25(1) 649.325 630.745 0.17705165 0.26630302 26(1) 476.924 470.284 2.95086111 2.47743881 27(1) 228.256 229.324 3.73320676 3.50111578 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6288.441 5924.438 0.64267550 2(2) 6219.531 5945.133 0.10493055 3(2) 6125.693 5886.918 0.04667461 4(2) 3718.063 3625.503 5.38932712 5(2) 2881.536 2796.492 0.02712200 6(2) 2527.570 2470.159 0.14803866 7(2) 2477.407 2408.908 0.03759916 8(2) 2329.964 2274.098 0.00031420 9(2) 2067.635 2023.114 0.05584853 10(2) 1957.039 1910.984 0.12971981 11(2) 1678.671 1636.668 0.59711481 12(2) 1397.068 1369.522 0.05741724 13(2) 990.502 987.059 1.91659593 14(2) 811.896 805.822 0.76956617 15(2) 528.630 523.885 0.00308088 16(2) 103.511 77.551 0.30283687 17(2) 6228.464 5857.293 0.03350424 18(2) 6117.074 5807.737 0.00369325 19(2) 2845.535 2761.255 0.02717085 20(2) 2525.174 2445.846 0.10508834 21(2) 2384.220 2336.684 0.00312725 22(2) 2193.648 2121.547 1.01529216 23(2) 1994.822 1953.276 1.68031910 24(2) 1822.339 1771.154 8.33223624 25(2) 1298.650 1257.745 0.02131762 26(2) 953.849 939.647 0.17755630 27(2) 456.512 456.521 0.00039343 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6253.986 5957.464 0.29095496 3(1) 1(1) 6207.067 5947.228 0.00419484 3(1) 2(1) 6172.612 5853.393 0.33316051 4(1) 1(1) 5003.252 4837.836 0.03759370 4(1) 2(1) 4968.797 4789.959 0.17988288 4(1) 3(1) 4921.878 4758.904 0.00632437 5(1) 1(1) 4584.989 4415.476 0.00438683 5(1) 2(1) 4550.533 4358.604 0.34857863 5(1) 3(1) 4503.614 4338.272 0.00179768 5(1) 4(1) 3299.800 3224.108 0.00493615 6(1) 1(1) 4408.006 4247.349 0.33674934 6(1) 2(1) 4373.550 4201.879 0.01949394 6(1) 3(1) 4326.632 4172.997 0.08174025 6(1) 4(1) 3122.817 3059.218 0.10350415 6(1) 5(1) 2704.553 2637.999 0.02098909 7(1) 1(1) 4382.924 4220.426 0.05156431 7(1) 2(1) 4348.469 4171.764 0.03678037 7(1) 3(1) 4301.550 4145.336 0.00927922 7(1) 4(1) 3097.735 3029.063 0.47691130 7(1) 5(1) 2679.471 2607.798 0.04805898 7(1) 6(1) 2502.489 2443.259 0.00900128 8(1) 1(1) 4309.202 4149.734 0.00414081 8(1) 2(1) 4274.747 4101.309 0.02659747 8(1) 3(1) 4227.828 4071.535 0.03767896 8(1) 4(1) 3024.013 2958.688 0.01044668 8(1) 5(1) 2605.750 2538.817 0.01745524 8(1) 6(1) 2428.767 2369.612 0.25404804 8(1) 7(1) 2403.685 2343.400 0.05726900 9(1) 1(1) 4178.038 4025.669 0.04393382 9(1) 2(1) 4143.583 3976.140 0.03703509 9(1) 3(1) 4096.664 3947.085 0.24311152 9(1) 4(1) 2892.849 2833.902 0.13014733 9(1) 5(1) 2474.586 2410.033 0.42283541 9(1) 6(1) 2297.603 2248.107 0.08498888 9(1) 7(1) 2272.521 2219.387 0.03482409 9(1) 8(1) 2198.799 2149.566 0.00031875 10(1) 1(1) 4122.740 3972.143 0.01160156 10(1) 2(1) 4088.285 3923.470 0.00565919 10(1) 3(1) 4041.366 3894.701 0.05202130 10(1) 4(1) 2837.551 2780.253 0.08827671 10(1) 5(1) 2419.288 2357.708 0.04977962 10(1) 6(1) 2242.305 2193.262 0.25025338 10(1) 7(1) 2217.223 2162.530 0.23414996 10(1) 8(1) 2143.502 2093.228 0.02948967 10(1) 9(1) 2012.337 1969.495 0.01574425 11(1) 1(1) 3983.556 3833.958 0.04639299 11(1) 2(1) 3949.101 3786.088 0.00536287 11(1) 3(1) 3902.182 3756.857 0.00202820 11(1) 4(1) 2698.367 2644.242 0.00183700 11(1) 5(1) 2280.103 2221.223 0.05503450 11(1) 6(1) 2103.121 2056.003 0.00155090 11(1) 7(1) 2078.039 2022.900 0.03756613 11(1) 8(1) 2004.317 1955.771 0.02539734 11(1) 9(1) 1873.153 1830.969 0.97863030 11(1) 10(1) 1817.855 1773.074 3.48210984 12(1) 1(1) 3842.755 3700.455 0.02791409 12(1) 2(1) 3808.299 3652.104 0.04870530 12(1) 3(1) 3761.380 3623.376 0.00026650 12(1) 4(1) 2557.565 2506.632 0.70938711 12(1) 5(1) 2139.302 2087.967 0.06113079 12(1) 6(1) 1962.319 1922.451 0.07554999 12(1) 7(1) 1937.237 1891.617 0.08938284 12(1) 8(1) 1863.516 1821.615 52.52315677 12(1) 9(1) 1732.352 1697.223 0.03765516 12(1) 10(1) 1677.054 1641.359 0.26283956 12(1) 11(1) 1537.869 1503.399 0.06046268 13(1) 1(1) 3639.471 3506.063 0.07015235 13(1) 2(1) 3605.016 3458.637 0.00702489 13(1) 3(1) 3558.097 3429.417 0.01025682 13(1) 4(1) 2354.282 2314.984 0.03744395 13(1) 5(1) 1936.019 1893.992 0.18737424 13(1) 6(1) 1759.036 1728.655 0.08941982 13(1) 7(1) 1733.954 1699.223 0.20577640 13(1) 8(1) 1660.233 1627.658 0.69414607 13(1) 9(1) 1529.068 1505.065 0.01148186 13(1) 10(1) 1473.770 1449.668 0.01305234 13(1) 11(1) 1334.586 1307.434 0.36516681 13(1) 12(1) 1193.785 1179.069 0.61076757 14(1) 1(1) 3550.169 3417.440 0.00042036 14(1) 2(1) 3515.713 3368.176 0.04133339 14(1) 3(1) 3468.795 3339.964 0.01703966 14(1) 4(1) 2264.980 2223.220 0.01619043 14(1) 5(1) 1846.716 1803.626 0.50056601 14(1) 6(1) 1669.733 1640.557 0.03284214 14(1) 7(1) 1644.651 1608.803 0.22035496 14(1) 8(1) 1570.930 1540.365 0.51984692 14(1) 9(1) 1439.766 1418.376 0.36809851 14(1) 10(1) 1384.468 1360.025 0.02391197 14(1) 11(1) 1245.283 1223.742 6.58018334 14(1) 12(1) 1104.482 1088.277 0.05639748 14(1) 13(1) 901.199 899.726 1.99265088 15(1) 1(1) 3408.536 3277.228 0.00341560 15(1) 2(1) 3374.080 3228.606 0.00393566 15(1) 3(1) 3327.161 3199.727 0.00358106 15(1) 4(1) 2123.347 2084.510 0.21440342 15(1) 5(1) 1705.083 1664.018 0.03570025 15(1) 6(1) 1528.100 1499.612 0.01349331 15(1) 7(1) 1503.018 1469.318 0.03532462 15(1) 8(1) 1429.297 1399.204 0.22252201 15(1) 9(1) 1298.133 1274.515 0.03645992 15(1) 10(1) 1242.835 1218.015 2.20711996 15(1) 11(1) 1103.650 1081.665 0.06110204 15(1) 12(1) 962.849 950.153 0.07286705 15(1) 13(1) 759.566 753.751 0.11321647 15(1) 14(1) 670.263 661.755 0.70441122 16(1) 1(1) 3195.976 3057.672 0.01659488 16(1) 2(1) 3161.521 3008.321 0.08137420 16(1) 3(1) 3114.602 2981.562 0.02130890 16(1) 4(1) 1910.787 1865.395 1.25456247 16(1) 5(1) 1492.523 1442.989 0.21553342 16(1) 6(1) 1315.540 1278.807 0.57270782 16(1) 7(1) 1290.459 1250.654 0.10584977 16(1) 8(1) 1216.737 1179.172 0.30369328 16(1) 9(1) 1085.573 1054.919 0.04011415 16(1) 10(1) 1030.275 997.029 0.15567701 16(1) 11(1) 891.091 863.048 0.13768813 16(1) 12(1) 750.289 726.805 0.00384354 16(1) 13(1) 547.006 537.131 0.16295672 16(1) 14(1) 457.703 442.675 0.01197980 16(1) 15(1) 316.070 303.349 0.00867163 17(1) 1(1) 6258.453 5978.167 0.01868228 17(1) 2(1) 6223.997 5874.302 0.82950497 17(1) 3(1) 6177.078 5851.853 0.00195469 17(1) 4(1) 4973.264 4791.191 0.03995740 17(1) 5(1) 4555.000 4359.469 0.03655220 17(1) 6(1) 4378.017 4204.137 0.00372728 17(1) 7(1) 4352.935 4172.748 0.01263917 17(1) 8(1) 4279.214 4103.543 0.01513204 17(1) 9(1) 4148.050 3978.328 0.16162059 17(1) 10(1) 4092.752 3925.673 0.03237305 17(1) 11(1) 3953.567 3788.424 0.00790719 17(1) 12(1) 3812.766 3654.387 0.01586840 17(1) 13(1) 3609.483 3461.144 0.05902434 17(1) 14(1) 3520.180 3370.292 0.13572860 17(1) 15(1) 3378.547 3230.892 0.02652170 17(1) 16(1) 3165.987 3010.250 0.16684599 18(1) 1(1) 6202.758 5943.910 0.00210302 18(1) 2(1) 6168.302 5850.369 0.00479418 18(1) 3(1) 6121.383 5813.180 0.43106593 18(1) 4(1) 4917.568 4756.556 0.34669596 18(1) 5(1) 4499.305 4333.784 0.05451095 18(1) 6(1) 4322.322 4169.743 0.05155751 18(1) 7(1) 4297.240 4142.827 0.00205100 18(1) 8(1) 4223.519 4068.094 0.01239104 18(1) 9(1) 4092.355 3943.691 0.02202611 18(1) 10(1) 4037.057 3891.432 0.00156185 18(1) 11(1) 3897.872 3753.545 0.05026745 18(1) 12(1) 3757.071 3620.105 0.14364391 18(1) 13(1) 3553.788 3426.059 0.00479838 18(1) 14(1) 3464.485 3336.574 0.00317207 18(1) 15(1) 3322.852 3196.438 0.00045371 18(1) 16(1) 3110.292 2979.418 0.87591156 18(1) 17(1) 6172.769 5848.430 0.30073365 19(1) 1(1) 4566.988 4398.788 0.00031923 19(1) 2(1) 4532.533 4340.994 0.03217364 19(1) 3(1) 4485.614 4319.040 0.13772184 19(1) 4(1) 3281.799 3207.590 0.06295292 19(1) 5(1) 2863.536 2770.964 0.58032148 19(1) 6(1) 2686.553 2621.828 0.00107078 19(1) 7(1) 2661.471 2591.276 0.00100889 19(1) 8(1) 2587.749 2522.430 0.01557781 19(1) 9(1) 2456.585 2392.840 0.00032604 19(1) 10(1) 2401.287 2341.428 0.11235815 19(1) 11(1) 2262.103 2204.862 0.01472017 19(1) 12(1) 2121.302 2071.004 0.00866114 19(1) 13(1) 1918.018 1877.438 0.00171589 19(1) 14(1) 1828.716 1789.943 0.03596040 19(1) 15(1) 1687.083 1647.478 0.00009486 19(1) 16(1) 1474.523 1426.940 0.00088418 19(1) 17(1) 4537.000 4343.063 0.38556718 19(1) 18(1) 4481.305 4316.731 0.01071260 20(1) 1(1) 4406.808 4238.820 0.02721950 20(1) 2(1) 4372.352 4196.258 0.00678282 20(1) 3(1) 4325.434 4167.969 0.00531901 20(1) 4(1) 3121.619 3053.665 0.24489011 20(1) 5(1) 2703.355 2631.704 0.04310890 20(1) 6(1) 2526.372 2468.556 0.03987891 20(1) 7(1) 2501.291 2436.928 0.00003857 20(1) 8(1) 2427.569 2369.411 0.03885457 20(1) 9(1) 2296.405 2242.480 0.00124736 20(1) 10(1) 2241.107 2185.283 0.03787811 20(1) 11(1) 2101.923 2049.951 0.00000018 20(1) 12(1) 1961.121 1916.575 0.10413436 20(1) 13(1) 1757.838 1724.004 0.00066862 20(1) 14(1) 1668.535 1632.943 0.01898381 20(1) 15(1) 1526.902 1493.393 0.00241041 20(1) 16(1) 1314.342 1273.276 0.03294324 20(1) 17(1) 4376.819 4198.625 0.06582226 20(1) 18(1) 4321.124 4164.716 0.04522543 20(1) 19(1) 2685.355 2615.363 0.01629313 21(1) 1(1) 4336.331 4184.185 0.00002025 21(1) 2(1) 4301.875 4132.245 0.00340803 21(1) 3(1) 4254.957 4107.131 0.02018006 21(1) 4(1) 3051.142 2992.813 0.02747478 21(1) 5(1) 2632.878 2570.989 0.00612758 21(1) 6(1) 2455.895 2404.525 0.04373258 21(1) 7(1) 2430.814 2368.459 0.29597280 21(1) 8(1) 2357.092 2304.826 0.07434217 21(1) 9(1) 2225.928 2182.633 0.04040836 21(1) 10(1) 2170.630 2126.044 0.04314678 21(1) 11(1) 2031.446 1988.384 0.27481861 21(1) 12(1) 1890.644 1858.671 0.19700271 21(1) 13(1) 1687.361 1663.049 0.00013883 21(1) 14(1) 1598.058 1573.662 0.02154032 21(1) 15(1) 1456.425 1432.502 0.00078954 21(1) 16(1) 1243.865 1212.704 0.03033085 21(1) 17(1) 4306.342 4134.496 0.03158442 21(1) 18(1) 4250.647 4104.398 0.00703495 21(1) 19(1) 2614.878 2554.582 0.12078640 21(1) 20(1) 2454.697 2398.705 0.12817793 22(1) 1(1) 4241.045 4076.419 0.00038262 22(1) 2(1) 4206.589 4028.286 0.00288773 22(1) 3(1) 4159.671 3999.447 0.00183541 22(1) 4(1) 2955.856 2877.809 0.08400919 22(1) 5(1) 2537.592 2463.380 0.17872708 22(1) 6(1) 2360.609 2299.578 0.02371907 22(1) 7(1) 2335.528 2268.764 0.00864278 22(1) 8(1) 2261.806 2198.708 0.02908570 22(1) 9(1) 2130.642 2073.068 0.01289457 22(1) 10(1) 2075.344 2016.668 0.01738010 22(1) 11(1) 1936.160 1878.831 0.00404642 22(1) 12(1) 1795.358 1744.570 0.14191955 22(1) 13(1) 1592.075 1554.456 0.09733291 22(1) 14(1) 1502.772 1463.523 0.02386884 22(1) 15(1) 1361.139 1325.067 0.02742586 22(1) 16(1) 1148.579 1103.994 0.02948843 22(1) 17(1) 4211.056 4030.659 0.04750463 22(1) 18(1) 4155.361 3996.233 0.00634480 22(1) 19(1) 2519.592 2446.984 0.00618402 22(1) 20(1) 2359.411 2292.732 0.26805083 22(1) 21(1) 2288.934 2231.642 0.14621489 23(1) 1(1) 4141.632 3990.898 0.01501896 23(1) 2(1) 4107.176 3942.383 0.00069346 23(1) 3(1) 4060.258 3911.441 0.00439704 23(1) 4(1) 2856.443 2793.896 0.01669434 23(1) 5(1) 2438.179 2378.607 0.00558072 23(1) 6(1) 2261.196 2215.478 0.16365266 23(1) 7(1) 2236.114 2180.575 0.00127030 23(1) 8(1) 2162.393 2114.109 0.15680211 23(1) 9(1) 2031.229 1989.253 0.00174306 23(1) 10(1) 1975.931 1932.632 0.00011528 23(1) 11(1) 1836.747 1793.899 0.06951836 23(1) 12(1) 1695.945 1663.025 0.05669331 23(1) 13(1) 1492.662 1470.275 0.39603148 23(1) 14(1) 1403.359 1379.074 3.60059441 23(1) 15(1) 1261.726 1239.753 1.59492481 23(1) 16(1) 1049.166 1022.390 0.07372089 23(1) 17(1) 4111.643 3945.003 0.00713387 23(1) 18(1) 4055.948 3908.202 0.00946892 23(1) 19(1) 2420.179 2363.805 0.04953280 23(1) 20(1) 2259.998 2205.296 0.38413219 23(1) 21(1) 2189.521 2145.492 0.15579539 23(1) 22(1) 2094.235 2039.078 2.59730612 24(1) 1(1) 4055.390 3901.558 0.00033742 24(1) 2(1) 4020.935 3853.943 0.00608479 24(1) 3(1) 3974.016 3824.765 0.02363740 24(1) 4(1) 2770.201 2707.745 0.01270365 24(1) 5(1) 2351.937 2289.127 0.00289837 24(1) 6(1) 2174.955 2123.103 0.00006097 24(1) 7(1) 2149.873 2093.302 0.15751573 24(1) 8(1) 2076.151 2024.712 0.06260607 24(1) 9(1) 1944.987 1899.450 0.00000085 24(1) 10(1) 1889.689 1838.478 0.00445679 24(1) 11(1) 1750.505 1704.968 0.02849650 24(1) 12(1) 1609.703 1570.997 0.00091524 24(1) 13(1) 1406.420 1379.160 1.54851615 24(1) 14(1) 1317.118 1292.564 0.27408905 24(1) 15(1) 1175.484 1149.303 0.09358287 24(1) 16(1) 962.925 931.169 0.08488371 24(1) 17(1) 4025.402 3856.349 0.01023452 24(1) 18(1) 3969.706 3821.532 0.03623740 24(1) 19(1) 2333.937 2274.021 0.03357402 24(1) 20(1) 2173.757 2114.782 0.05684344 24(1) 21(1) 2103.280 2056.887 0.13429408 24(1) 22(1) 2007.994 1948.412 3.45667194 24(1) 23(1) 1908.581 1866.290 11.73525886 25(1) 1(1) 3793.546 3646.268 0.02460220 25(1) 2(1) 3759.090 3592.508 0.26936804 25(1) 3(1) 3712.172 3564.288 0.00156189 25(1) 4(1) 2508.357 2454.514 0.00926946 25(1) 5(1) 2090.093 2029.225 0.02775615 25(1) 6(1) 1913.110 1867.409 0.00002217 25(1) 7(1) 1888.029 1839.068 0.00260441 25(1) 8(1) 1814.307 1769.018 0.02412630 25(1) 9(1) 1683.143 1638.544 0.12609829 25(1) 10(1) 1627.845 1586.310 0.02955375 25(1) 11(1) 1488.661 1449.476 0.01299225 25(1) 12(1) 1347.859 1315.052 0.09601778 25(1) 13(1) 1144.576 1126.269 0.83944904 25(1) 14(1) 1055.273 1033.649 0.75931450 25(1) 15(1) 913.640 893.871 0.10147124 25(1) 16(1) 701.080 668.378 0.00171461 25(1) 17(1) 3763.557 3594.356 0.06357294 25(1) 18(1) 3707.862 3561.247 0.01418574 25(1) 19(1) 2072.093 2011.817 0.85990208 25(1) 20(1) 1911.912 1860.889 0.48992501 25(1) 21(1) 1841.435 1804.142 1.79904752 25(1) 22(1) 1746.149 1689.351 0.25316172 25(1) 23(1) 1646.736 1611.564 0.22984617 25(1) 24(1) 1560.495 1521.843 0.32610812 26(1) 1(1) 3621.145 3484.734 0.00134436 26(1) 2(1) 3586.690 3436.417 0.03012268 26(1) 3(1) 3539.771 3407.663 0.00615762 26(1) 4(1) 2335.956 2289.185 0.01493999 26(1) 5(1) 1917.692 1871.723 0.03165515 26(1) 6(1) 1740.710 1707.703 0.00479832 26(1) 7(1) 1715.628 1678.258 0.11287286 26(1) 8(1) 1641.906 1609.819 0.00111170 26(1) 9(1) 1510.742 1482.355 0.07489179 26(1) 10(1) 1455.444 1428.291 0.01192376 26(1) 11(1) 1316.260 1289.968 0.12401253 26(1) 12(1) 1175.458 1152.748 0.61835558 26(1) 13(1) 972.175 962.031 0.56418105 26(1) 14(1) 882.872 872.973 0.00000233 26(1) 15(1) 741.239 731.454 0.01113137 26(1) 16(1) 528.680 511.486 0.00146271 26(1) 17(1) 3591.156 3438.751 0.00284109 26(1) 18(1) 3535.461 3404.375 0.00637851 26(1) 19(1) 1899.692 1855.315 0.33842309 26(1) 20(1) 1739.512 1701.509 0.02263235 26(1) 21(1) 1669.035 1644.122 0.04771169 26(1) 22(1) 1573.749 1530.350 0.07000163 26(1) 23(1) 1474.336 1448.956 0.00930735 26(1) 24(1) 1388.094 1358.388 0.02755570 26(1) 25(1) 1126.250 1097.919 0.12391922 27(1) 1(1) 3372.477 3243.348 0.00010610 27(1) 2(1) 3338.021 3196.081 0.03237092 27(1) 3(1) 3291.102 3166.531 0.00006180 27(1) 4(1) 2087.287 2051.651 0.14101775 27(1) 5(1) 1669.024 1631.997 0.00063317 27(1) 6(1) 1492.041 1467.218 0.00943411 27(1) 7(1) 1466.959 1437.870 0.05390230 27(1) 8(1) 1393.238 1367.776 0.06357952 27(1) 9(1) 1262.074 1242.959 0.03202042 27(1) 10(1) 1206.776 1186.693 0.02067617 27(1) 11(1) 1067.591 1047.633 0.66868213 27(1) 12(1) 926.790 916.671 0.04364219 27(1) 13(1) 723.507 719.953 0.00193720 27(1) 14(1) 634.204 633.377 0.01198010 27(1) 15(1) 492.571 492.603 0.19694610 27(1) 16(1) 280.011 275.575 0.04127141 27(1) 17(1) 3342.488 3198.564 0.00402268 27(1) 18(1) 3286.793 3163.151 0.00120963 27(1) 19(1) 1651.024 1615.018 0.04383084 27(1) 20(1) 1490.843 1461.056 0.08088017 27(1) 21(1) 1420.366 1399.145 0.04528625 27(1) 22(1) 1325.080 1293.857 0.00159063 27(1) 23(1) 1225.667 1204.967 0.16793629 27(1) 24(1) 1139.425 1114.137 0.18721523 27(1) 25(1) 877.581 863.253 0.22098300 27(1) 26(1) 705.180 698.938 0.58855105 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3144.221 3016.508 5.11972289 9.77886513 2(1) 3109.765 2964.699 0.76474327 1.79991172 3(1) 3062.846 2935.725 6.55917468 5.69973765 4(1) 1859.032 1822.778 712.13228956 546.30976428 5(1) 1440.768 1396.350 7.06642109 4.22048209 6(1) 1263.785 1238.386 204.54017690 166.23915234 7(1) 1238.703 1207.751 4.92033725 3.55376814 8(1) 1164.982 1137.006 14.27594652 16.12168364 9(1) 1033.818 1012.386 1.45221814 2.70701443 10(1) 978.520 953.025 18.23523060 16.57143837 11(1) 839.335 819.759 230.03061579 220.38437043 12(1) 698.534 685.892 29.07531107 21.54980424 13(1) 495.251 492.774 28.74090360 38.25284994 14(1) 405.948 402.207 3.53833355 2.75897392 15(1) 264.315 262.042 64.18131343 71.53267331 16(1) 51.755 42.264 709.48410100 780.14249485 17(1) 3114.232 2966.275 5.84374594 4.49745083 18(1) 3058.537 2933.410 2.16899337 3.52645532 19(1) 1422.768 1385.269 83.75846742 72.32674838 20(1) 1262.587 1231.427 9.03169484 7.08309966 21(1) 1192.110 1169.640 1.04008056 1.76235336 22(1) 1096.824 1063.188 157.53290039 162.72440319 23(1) 997.411 977.675 79.92887018 74.96813030 24(1) 911.170 886.612 6.63699691 12.00838555 25(1) 649.325 630.745 1.08779012 1.68434099 26(1) 476.924 470.284 24.68349136 21.01601024 27(1) 228.256 229.324 65.24802906 60.90664031 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6288.441 5924.438 0.43276488 2(2) 6219.531 5945.133 0.07041218 3(2) 6125.693 5886.918 0.03163007 4(2) 3718.063 3625.503 5.93025970 5(2) 2881.536 2796.492 0.03869150 6(2) 2527.570 2470.159 0.23908794 7(2) 2477.407 2408.908 0.06226807 8(2) 2329.964 2274.098 0.00055120 9(2) 2067.635 2023.114 0.11012827 10(2) 1957.039 1910.984 0.27080493 11(2) 1678.671 1636.668 1.45547476 12(2) 1397.068 1369.522 0.16725560 13(2) 990.502 987.059 7.74631046 14(2) 811.896 805.822 3.80990582 15(2) 528.630 523.885 0.02346096 16(2) 103.511 77.551 15.57851618 17(2) 6228.464 5857.293 0.02281972 18(2) 6117.074 5807.737 0.00253694 19(2) 2845.535 2761.255 0.03925582 20(2) 2525.174 2445.846 0.17140870 21(2) 2384.220 2336.684 0.00533913 22(2) 2193.648 2121.547 1.90917497 23(2) 1994.822 1953.276 3.43190817 24(2) 1822.339 1771.154 18.76776628 25(2) 1298.650 1257.745 0.06761662 26(2) 953.849 939.647 0.75383897 27(2) 456.512 456.521 0.00343804 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6253.986 5957.464 0.19483713 3(1) 1(1) 6207.067 5947.228 0.00281390 3(1) 2(1) 6172.612 5853.393 0.22706659 4(1) 1(1) 5003.252 4837.836 0.03100068 4(1) 2(1) 4968.797 4789.959 0.14981851 4(1) 3(1) 4921.878 4758.904 0.00530173 5(1) 1(1) 4584.989 4415.476 0.00396352 5(1) 2(1) 4550.533 4358.604 0.31905149 5(1) 3(1) 4503.614 4338.272 0.00165311 5(1) 4(1) 3299.800 3224.108 0.00610782 6(1) 1(1) 4408.006 4247.349 0.31629784 6(1) 2(1) 4373.550 4201.879 0.01850817 6(1) 3(1) 4326.632 4172.997 0.07814394 6(1) 4(1) 3122.817 3059.218 0.13497541 6(1) 5(1) 2704.553 2637.999 0.03174143 7(1) 1(1) 4382.924 4220.426 0.04874166 7(1) 2(1) 4348.469 4171.764 0.03517254 7(1) 3(1) 4301.550 4145.336 0.00893016 7(1) 4(1) 3097.735 3029.063 0.62811149 7(1) 5(1) 2679.471 2607.798 0.07352044 7(1) 6(1) 2502.489 2443.259 0.01469746 8(1) 1(1) 4309.202 4149.734 0.00398082 8(1) 2(1) 4274.747 4101.309 0.02587172 8(1) 3(1) 4227.828 4071.535 0.03691884 8(1) 4(1) 3024.013 2958.688 0.01408596 8(1) 5(1) 2605.750 2538.817 0.02742848 8(1) 6(1) 2428.767 2369.612 0.42770661 8(1) 7(1) 2403.685 2343.400 0.09749462 9(1) 1(1) 4178.038 4025.669 0.04353798 9(1) 2(1) 4143.583 3976.140 0.03715858 9(1) 3(1) 4096.664 3947.085 0.24571770 9(1) 4(1) 2892.849 2833.902 0.18321364 9(1) 5(1) 2474.586 2410.033 0.69993179 9(1) 6(1) 2297.603 2248.107 0.15081779 9(1) 7(1) 2272.521 2219.387 0.06259709 9(1) 8(1) 2198.799 2149.566 0.00059157 10(1) 1(1) 4122.740 3972.143 0.01165196 10(1) 2(1) 4088.285 3923.470 0.00575429 10(1) 3(1) 4041.366 3894.701 0.05328617 10(1) 4(1) 2837.551 2780.253 0.12666868 10(1) 5(1) 2419.288 2357.708 0.08423043 10(1) 6(1) 2242.305 2193.262 0.45519431 10(1) 7(1) 2217.223 2162.530 0.43195585 10(1) 8(1) 2143.502 2093.228 0.05620319 10(1) 9(1) 2012.337 1969.495 0.03189146 11(1) 1(1) 3983.556 3833.958 0.04827391 11(1) 2(1) 3949.101 3786.088 0.00565085 11(1) 3(1) 3902.182 3756.857 0.00215374 11(1) 4(1) 2698.367 2644.242 0.00277150 11(1) 5(1) 2280.103 2221.223 0.09884398 11(1) 6(1) 2103.121 2056.003 0.00300931 11(1) 7(1) 2078.039 2022.900 0.07408484 11(1) 8(1) 2004.317 1955.771 0.05180572 11(1) 9(1) 1873.153 1830.969 2.13228437 11(1) 10(1) 1817.855 1773.074 7.83470938 12(1) 1(1) 3842.755 3700.455 0.03009371 12(1) 2(1) 3808.299 3652.104 0.05320354 12(1) 3(1) 3761.380 3623.376 0.00029342 12(1) 4(1) 2557.565 2506.632 1.12901599 12(1) 5(1) 2139.302 2087.967 0.11680024 12(1) 6(1) 1962.319 1922.451 0.15677854 12(1) 7(1) 1937.237 1891.617 0.18850737 12(1) 8(1) 1863.516 1821.615 115.02751447 12(1) 9(1) 1732.352 1697.223 0.08851010 12(1) 10(1) 1677.054 1641.359 0.63884353 12(1) 11(1) 1537.869 1503.399 0.16044294 13(1) 1(1) 3639.471 3506.063 0.07982334 13(1) 2(1) 3605.016 3458.637 0.00810292 13(1) 3(1) 3558.097 3429.417 0.01193163 13(1) 4(1) 2354.282 2314.984 0.06452694 13(1) 5(1) 1936.019 1893.992 0.39467466 13(1) 6(1) 1759.036 1728.655 0.20636344 13(1) 7(1) 1733.954 1699.223 0.48311717 13(1) 8(1) 1660.233 1627.658 1.70135570 13(1) 9(1) 1529.068 1505.065 0.03043438 13(1) 10(1) 1473.770 1449.668 0.03591925 13(1) 11(1) 1334.586 1307.434 1.11424035 13(1) 12(1) 1193.785 1179.069 2.06654183 14(1) 1(1) 3550.169 3417.440 0.00049072 14(1) 2(1) 3515.713 3368.176 0.04895687 14(1) 3(1) 3468.795 3339.964 0.02035291 14(1) 4(1) 2264.980 2223.220 0.02905248 14(1) 5(1) 1846.716 1803.626 1.10719038 14(1) 6(1) 1669.733 1640.557 0.07986333 14(1) 7(1) 1644.651 1608.803 0.54642114 14(1) 8(1) 1570.930 1540.365 1.34635421 14(1) 9(1) 1439.766 1418.376 1.03533309 14(1) 10(1) 1384.468 1360.025 0.07014161 14(1) 11(1) 1245.283 1223.742 21.45138751 14(1) 12(1) 1104.482 1088.277 0.20674151 14(1) 13(1) 901.199 899.726 8.83544793 15(1) 1(1) 3408.536 3277.228 0.00415784 15(1) 2(1) 3374.080 3228.606 0.00486307 15(1) 3(1) 3327.161 3199.727 0.00446484 15(1) 4(1) 2123.347 2084.510 0.41033178 15(1) 5(1) 1705.083 1664.018 0.08558952 15(1) 6(1) 1528.100 1499.612 0.03589609 15(1) 7(1) 1503.018 1469.318 0.09591118 15(1) 8(1) 1429.297 1399.204 0.63445289 15(1) 9(1) 1298.133 1274.515 0.11412434 15(1) 10(1) 1242.835 1218.015 7.22904345 15(1) 11(1) 1103.650 1081.665 0.22535673 15(1) 12(1) 962.849 950.153 0.30594630 15(1) 13(1) 759.566 753.751 0.59922363 15(1) 14(1) 670.263 661.755 4.24655389 16(1) 1(1) 3195.976 3057.672 0.02165163 16(1) 2(1) 3161.521 3008.321 0.10791206 16(1) 3(1) 3114.602 2981.562 0.02851179 16(1) 4(1) 1910.787 1865.395 2.68305019 16(1) 5(1) 1492.523 1442.989 0.59588015 16(1) 6(1) 1315.540 1278.807 1.78663405 16(1) 7(1) 1290.459 1250.654 0.33764474 16(1) 8(1) 1216.737 1179.172 1.02746161 16(1) 9(1) 1085.573 1054.919 0.15170013 16(1) 10(1) 1030.275 997.029 0.62290849 16(1) 11(1) 891.091 863.048 0.63645700 16(1) 12(1) 750.289 726.805 0.02109703 16(1) 13(1) 547.006 537.131 1.21031857 16(1) 14(1) 457.703 442.675 0.10796223 16(1) 15(1) 316.070 303.349 0.11404226 17(1) 1(1) 6258.453 5978.167 0.01246721 17(1) 2(1) 6223.997 5874.302 0.56333944 17(1) 3(1) 6177.078 5851.853 0.00133257 17(1) 4(1) 4973.264 4791.191 0.03327064 17(1) 5(1) 4555.000 4359.469 0.03344932 17(1) 6(1) 4378.017 4204.137 0.00353689 17(1) 7(1) 4352.935 4172.748 0.01208381 17(1) 8(1) 4279.214 4103.543 0.01471113 17(1) 9(1) 4148.050 3978.328 0.16207034 17(1) 10(1) 4092.752 3925.673 0.03289856 17(1) 11(1) 3953.567 3788.424 0.00832667 17(1) 12(1) 3812.766 3654.387 0.01732312 17(1) 13(1) 3609.483 3461.144 0.06803289 17(1) 14(1) 3520.180 3370.292 0.16066128 17(1) 15(1) 3378.547 3230.892 0.03274812 17(1) 16(1) 3165.987 3010.250 0.22111624 18(1) 1(1) 6202.758 5943.910 0.00141150 18(1) 2(1) 6168.302 5850.369 0.00326918 18(1) 3(1) 6121.383 5813.180 0.29582666 18(1) 4(1) 4917.568 4756.556 0.29077936 18(1) 5(1) 4499.305 4333.784 0.05017922 18(1) 6(1) 4322.322 4169.743 0.04932761 18(1) 7(1) 4297.240 4142.827 0.00197504 18(1) 8(1) 4223.519 4068.094 0.01215134 18(1) 9(1) 4092.355 3943.691 0.02228139 18(1) 10(1) 4037.057 3891.432 0.00160117 18(1) 11(1) 3897.872 3753.545 0.05342600 18(1) 12(1) 3757.071 3620.105 0.15829729 18(1) 13(1) 3553.788 3426.059 0.00558737 18(1) 14(1) 3464.485 3336.574 0.00379271 18(1) 15(1) 3322.852 3196.438 0.00056626 18(1) 16(1) 3110.292 2979.418 1.17283306 18(1) 17(1) 6172.769 5848.430 0.20513988 19(1) 1(1) 4566.988 4398.788 0.00028952 19(1) 2(1) 4532.533 4340.994 0.02956776 19(1) 3(1) 4485.614 4319.040 0.12721051 19(1) 4(1) 3281.799 3207.590 0.07829689 19(1) 5(1) 2863.536 2770.964 0.83549750 19(1) 6(1) 2686.553 2621.828 0.00162932 19(1) 7(1) 2661.471 2591.276 0.00155323 19(1) 8(1) 2587.749 2522.430 0.02463739 19(1) 9(1) 2456.585 2392.840 0.00054357 19(1) 10(1) 2401.287 2341.428 0.19143933 19(1) 11(1) 2262.103 2204.862 0.02663416 19(1) 12(1) 2121.302 2071.004 0.01668406 19(1) 13(1) 1918.018 1877.438 0.00364613 19(1) 14(1) 1828.716 1789.943 0.08014802 19(1) 15(1) 1687.083 1647.478 0.00022970 19(1) 16(1) 1474.523 1426.940 0.00247198 19(1) 17(1) 4537.000 4343.063 0.35416962 19(1) 18(1) 4481.305 4316.731 0.00990028 20(1) 1(1) 4406.808 4238.820 0.02561785 20(1) 2(1) 4372.352 4196.258 0.00644845 20(1) 3(1) 4325.434 4167.969 0.00509113 20(1) 4(1) 3121.619 3053.665 0.31993165 20(1) 5(1) 2703.355 2631.704 0.06534876 20(1) 6(1) 2526.372 2468.556 0.06444774 20(1) 7(1) 2501.291 2436.928 0.00006314 20(1) 8(1) 2427.569 2369.411 0.06541979 20(1) 9(1) 2296.405 2242.480 0.00221906 20(1) 10(1) 2241.107 2185.283 0.06914933 20(1) 11(1) 2101.923 2049.951 0.00000036 20(1) 12(1) 1961.121 1916.575 0.21675827 20(1) 13(1) 1757.838 1724.004 0.00154721 20(1) 14(1) 1668.535 1632.943 0.04637882 20(1) 15(1) 1526.902 1493.393 0.00643908 20(1) 16(1) 1314.342 1273.276 0.10321700 20(1) 17(1) 4376.819 4198.625 0.06254219 20(1) 18(1) 4321.124 4164.716 0.04332163 20(1) 19(1) 2685.355 2615.363 0.02485306 21(1) 1(1) 4336.331 4184.185 0.00001930 21(1) 2(1) 4301.875 4132.245 0.00329022 21(1) 3(1) 4254.957 4107.131 0.01960159 21(1) 4(1) 3051.142 2992.813 0.03662369 21(1) 5(1) 2632.878 2570.989 0.00950815 21(1) 6(1) 2455.895 2404.525 0.07255765 21(1) 7(1) 2430.814 2368.459 0.49853226 21(1) 8(1) 2357.092 2304.826 0.12867808 21(1) 9(1) 2225.928 2182.633 0.07385805 21(1) 10(1) 2170.630 2126.044 0.08096241 21(1) 11(1) 2031.446 1988.384 0.55138291 21(1) 12(1) 1890.644 1858.671 0.42284094 21(1) 13(1) 1687.361 1663.049 0.00033304 21(1) 14(1) 1598.058 1573.662 0.05460697 21(1) 15(1) 1456.425 1432.502 0.00219880 21(1) 16(1) 1243.865 1212.704 0.09977854 21(1) 17(1) 4306.342 4134.496 0.03047598 21(1) 18(1) 4250.647 4104.398 0.00683784 21(1) 19(1) 2614.878 2554.582 0.18862777 21(1) 20(1) 2454.697 2398.705 0.21317875 22(1) 1(1) 4241.045 4076.419 0.00037445 22(1) 2(1) 4206.589 4028.286 0.00285985 22(1) 3(1) 4159.671 3999.447 0.00183080 22(1) 4(1) 2955.856 2877.809 0.11645878 22(1) 5(1) 2537.592 2463.380 0.28944521 22(1) 6(1) 2360.609 2299.578 0.04114878 22(1) 7(1) 2335.528 2268.764 0.01519748 22(1) 8(1) 2261.806 2198.708 0.05277392 22(1) 9(1) 2130.642 2073.068 0.02481422 22(1) 10(1) 2075.344 2016.668 0.03438153 22(1) 11(1) 1936.160 1878.831 0.00859192 22(1) 12(1) 1795.358 1744.570 0.32453470 22(1) 13(1) 1592.075 1554.456 0.24979786 22(1) 14(1) 1502.772 1463.523 0.06506378 22(1) 15(1) 1361.139 1325.067 0.08257143 22(1) 16(1) 1148.579 1103.994 0.10655956 22(1) 17(1) 4211.056 4030.659 0.04701833 22(1) 18(1) 4155.361 3996.233 0.00633395 22(1) 19(1) 2519.592 2446.984 0.01008201 22(1) 20(1) 2359.411 2292.732 0.46641369 22(1) 21(1) 2288.934 2231.642 0.26138132 23(1) 1(1) 4141.632 3990.898 0.01501332 23(1) 2(1) 4107.176 3942.383 0.00070173 23(1) 3(1) 4060.258 3911.441 0.00448468 23(1) 4(1) 2856.443 2793.896 0.02383782 23(1) 5(1) 2438.179 2378.607 0.00935999 23(1) 6(1) 2261.196 2215.478 0.29468841 23(1) 7(1) 2236.114 2180.575 0.00232403 23(1) 8(1) 2162.393 2114.109 0.29589116 23(1) 9(1) 2031.229 1989.253 0.00349567 23(1) 10(1) 1975.931 1932.632 0.00023797 23(1) 11(1) 1836.747 1793.899 0.15459982 23(1) 12(1) 1695.945 1663.025 0.13600044 23(1) 13(1) 1492.662 1470.275 1.07457974 23(1) 14(1) 1403.359 1379.074 10.41583536 23(1) 15(1) 1261.726 1239.753 5.13230459 23(1) 16(1) 1049.166 1022.390 0.28766137 23(1) 17(1) 4111.643 3945.003 0.00721415 23(1) 18(1) 4055.948 3908.202 0.00966564 23(1) 19(1) 2420.179 2363.805 0.08359661 23(1) 20(1) 2259.998 2205.296 0.69489812 23(1) 21(1) 2189.521 2145.492 0.28969109 23(1) 22(1) 2094.235 2039.078 5.08155493 24(1) 1(1) 4055.390 3901.558 0.00034501 24(1) 2(1) 4020.935 3853.943 0.00629865 24(1) 3(1) 3974.016 3824.765 0.02465485 24(1) 4(1) 2770.201 2707.745 0.01871665 24(1) 5(1) 2351.937 2289.127 0.00505116 24(1) 6(1) 2174.955 2123.103 0.00011456 24(1) 7(1) 2149.873 2093.302 0.30019221 24(1) 8(1) 2076.151 2024.712 0.12335609 24(1) 9(1) 1944.987 1899.450 0.00000178 24(1) 10(1) 1889.689 1838.478 0.00967101 24(1) 11(1) 1750.505 1704.968 0.06667802 24(1) 12(1) 1609.703 1570.997 0.00232415 24(1) 13(1) 1406.420 1379.160 4.47928295 24(1) 14(1) 1317.118 1292.564 0.84595484 24(1) 15(1) 1175.484 1149.303 0.32483986 24(1) 16(1) 962.925 931.169 0.36366636 24(1) 17(1) 4025.402 3856.349 0.01058763 24(1) 18(1) 3969.706 3821.532 0.03782918 24(1) 19(1) 2333.937 2274.021 0.05890014 24(1) 20(1) 2173.757 2114.782 0.10723146 24(1) 21(1) 2103.280 2056.887 0.26046761 24(1) 22(1) 2007.994 1948.412 7.07758038 24(1) 23(1) 1908.581 1866.290 25.08539838 25(1) 1(1) 3793.546 3646.268 0.02691738 25(1) 2(1) 3759.090 3592.508 0.29912711 25(1) 3(1) 3712.172 3564.288 0.00174817 25(1) 4(1) 2508.357 2454.514 0.01506594 25(1) 5(1) 2090.093 2029.225 0.05456780 25(1) 6(1) 1913.110 1867.409 0.00004736 25(1) 7(1) 1888.029 1839.068 0.00564962 25(1) 8(1) 1814.307 1769.018 0.05440841 25(1) 9(1) 1683.143 1638.544 0.30701426 25(1) 10(1) 1627.845 1586.310 0.07432450 25(1) 11(1) 1488.661 1449.476 0.03575862 25(1) 12(1) 1347.859 1315.052 0.29128371 25(1) 13(1) 1144.576 1126.269 2.97344318 25(1) 14(1) 1055.273 1033.649 2.93059650 25(1) 15(1) 913.640 893.871 0.45287221 25(1) 16(1) 701.080 668.378 0.01023412 25(1) 17(1) 3763.557 3594.356 0.07056000 25(1) 18(1) 3707.862 3561.247 0.01589122 25(1) 19(1) 2072.093 2011.817 1.70517124 25(1) 20(1) 1911.912 1860.889 1.05030775 25(1) 21(1) 1841.435 1804.142 3.97813396 25(1) 22(1) 1746.149 1689.351 0.59784093 25(1) 23(1) 1646.736 1611.564 0.56898004 25(1) 24(1) 1560.495 1521.843 0.85486805 26(1) 1(1) 3621.145 3484.734 0.00153906 26(1) 2(1) 3586.690 3436.417 0.03496996 26(1) 3(1) 3539.771 3407.663 0.00720881 26(1) 4(1) 2335.956 2289.185 0.02603615 26(1) 5(1) 1917.692 1871.723 0.06746992 26(1) 6(1) 1740.710 1707.703 0.01120945 26(1) 7(1) 1715.628 1678.258 0.26831087 26(1) 8(1) 1641.906 1609.819 0.00275496 26(1) 9(1) 1510.742 1482.355 0.20155306 26(1) 10(1) 1455.444 1428.291 0.03330458 26(1) 11(1) 1316.260 1289.968 0.38352518 26(1) 12(1) 1175.458 1152.748 2.13998851 26(1) 13(1) 972.175 962.031 2.33957382 26(1) 14(1) 882.872 872.973 0.00001065 26(1) 15(1) 741.239 731.454 0.06071121 26(1) 16(1) 528.680 511.486 0.01140855 26(1) 17(1) 3591.156 3438.751 0.00329603 26(1) 18(1) 3535.461 3404.375 0.00747463 26(1) 19(1) 1899.692 1855.315 0.72769550 26(1) 20(1) 1739.512 1701.509 0.05306435 26(1) 21(1) 1669.035 1644.122 0.11577054 26(1) 22(1) 1573.749 1530.350 0.18248400 26(1) 23(1) 1474.336 1448.956 0.02562584 26(1) 24(1) 1388.094 1358.388 0.08092727 26(1) 25(1) 1126.250 1097.919 0.45027268 27(1) 1(1) 3372.477 3243.348 0.00013050 27(1) 2(1) 3338.021 3196.081 0.04040588 27(1) 3(1) 3291.102 3166.531 0.00007785 27(1) 4(1) 2087.287 2051.651 0.27420642 27(1) 5(1) 1669.024 1631.997 0.00154777 27(1) 6(1) 1492.041 1467.218 0.02565157 27(1) 7(1) 1466.959 1437.870 0.14955295 27(1) 8(1) 1393.238 1367.776 0.18544265 27(1) 9(1) 1262.074 1242.959 0.10277262 27(1) 10(1) 1206.776 1186.693 0.06950871 27(1) 11(1) 1067.591 1047.633 2.54635021 27(1) 12(1) 926.790 916.671 0.18993296 27(1) 13(1) 723.507 719.953 0.01073437 27(1) 14(1) 634.204 633.377 0.07545806 27(1) 15(1) 492.571 492.603 1.59498979 27(1) 16(1) 280.011 275.575 0.59747047 27(1) 17(1) 3342.488 3198.564 0.00501727 27(1) 18(1) 3286.793 3163.151 0.00152560 27(1) 19(1) 1651.024 1615.018 0.10827041 27(1) 20(1) 1490.843 1461.056 0.22084250 27(1) 21(1) 1420.366 1399.145 0.12912522 27(1) 22(1) 1325.080 1293.857 0.00490445 27(1) 23(1) 1225.667 1204.967 0.55600269 27(1) 24(1) 1139.425 1114.137 0.67036273 27(1) 25(1) 877.581 863.253 1.02124057 27(1) 26(1) 705.180 698.938 3.35932974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000136 RMS 0.000000027 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 --- 0.00075 0.00793 0.01001 0.03158 0.03872 Eigenvalues --- 0.03953 0.04737 0.04776 0.05236 0.05424 Eigenvalues --- 0.05446 0.06208 0.07757 0.08575 0.15828 Eigenvalues --- 0.17702 0.17879 0.17973 0.21562 0.25816 Eigenvalues --- 0.27423 0.33482 0.33486 0.34040 0.34299 Eigenvalues --- 0.34853 0.88094 Angle between quadratic step and forces= 80.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90077 0.00000 0.00000 0.00000 0.00000 2.90077 R2 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R3 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R4 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R5 2.90077 0.00000 0.00000 0.00000 0.00000 2.90077 R6 2.25902 0.00000 0.00000 0.00000 0.00000 2.25902 R7 2.92550 -0.00000 0.00000 0.00000 0.00000 2.92550 R8 2.06330 0.00000 0.00000 -0.00000 -0.00000 2.06330 R9 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R10 3.72310 0.00000 0.00000 0.00000 0.00000 3.72310 R11 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 A1 1.52521 -0.00000 0.00000 0.00000 0.00000 1.52521 A2 2.03341 0.00000 0.00000 -0.00000 -0.00000 2.03341 A3 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A4 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A5 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A6 1.90388 0.00000 0.00000 -0.00000 -0.00000 1.90388 A7 1.61165 -0.00000 0.00000 0.00000 0.00000 1.61165 A8 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A9 2.33518 0.00000 0.00000 -0.00000 -0.00000 2.33518 A10 1.52521 -0.00000 0.00000 0.00000 0.00000 1.52521 A11 1.94933 -0.00000 0.00000 0.00000 0.00000 1.94933 A12 2.03341 0.00000 0.00000 -0.00000 -0.00000 2.03341 A13 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A14 2.04516 -0.00000 0.00000 -0.00000 -0.00000 2.04516 A15 1.90388 0.00000 0.00000 -0.00000 -0.00000 1.90388 A16 1.59413 0.00000 0.00000 0.00000 0.00000 1.59413 A17 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A18 1.98993 -0.00000 0.00000 0.00000 0.00000 1.98993 A19 2.03145 -0.00000 0.00000 -0.00000 -0.00000 2.03145 A20 1.98993 -0.00000 0.00000 0.00000 0.00000 1.98993 A21 1.83047 0.00000 0.00000 -0.00000 -0.00000 1.83047 D1 0.16474 -0.00000 0.00000 -0.00000 -0.00000 0.16474 D2 -2.92825 -0.00000 0.00000 -0.00001 -0.00001 -2.92826 D3 2.24557 -0.00000 0.00000 -0.00001 -0.00001 2.24557 D4 -0.84743 -0.00000 0.00000 -0.00001 -0.00001 -0.84743 D5 -1.83384 -0.00000 0.00000 -0.00001 -0.00001 -1.83385 D6 1.35634 -0.00000 0.00000 -0.00001 -0.00001 1.35633 D7 -0.16325 -0.00000 0.00000 0.00000 0.00000 -0.16324 D8 -2.26688 0.00000 0.00000 0.00001 0.00001 -2.26687 D9 1.88110 0.00000 0.00000 0.00001 0.00001 1.88111 D10 -2.23331 -0.00000 0.00000 0.00001 0.00001 -2.23330 D11 1.94624 0.00000 0.00000 0.00001 0.00001 1.94625 D12 -0.18896 0.00000 0.00000 0.00001 0.00001 -0.18895 D13 1.80166 -0.00000 0.00000 0.00001 0.00001 1.80167 D14 -0.30197 -0.00000 0.00000 0.00001 0.00001 -0.30196 D15 -2.43717 -0.00000 0.00000 0.00001 0.00001 -2.43717 D16 -0.16474 0.00000 0.00000 0.00000 0.00000 -0.16474 D17 1.83384 0.00000 0.00000 0.00001 0.00001 1.83385 D18 -2.24557 0.00000 0.00000 0.00001 0.00001 -2.24557 D19 2.92825 0.00000 0.00000 0.00001 0.00001 2.92826 D20 -1.35634 0.00000 0.00000 0.00001 0.00001 -1.35633 D21 0.84743 0.00000 0.00000 0.00001 0.00001 0.84743 D22 0.16325 0.00000 0.00000 -0.00000 -0.00000 0.16324 D23 2.26688 -0.00000 0.00000 -0.00001 -0.00001 2.26687 D24 -1.88110 -0.00000 0.00000 -0.00001 -0.00001 -1.88111 D25 -1.80166 0.00000 0.00000 -0.00001 -0.00001 -1.80167 D26 0.30197 0.00000 0.00000 -0.00001 -0.00001 0.30196 D27 2.43717 0.00000 0.00000 -0.00001 -0.00001 2.43717 D28 2.23331 0.00000 0.00000 -0.00001 -0.00001 2.23330 D29 -1.94624 -0.00000 0.00000 -0.00001 -0.00001 -1.94625 D30 0.18896 -0.00000 0.00000 -0.00001 -0.00001 0.18895 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.103945D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.535 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.535 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1954 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0907 -DE/DX = 0.0 ! ! R10 R(4,5) 1.9702 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,4) 87.3879 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.5059 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.6885 -DE/DX = 0.0 ! ! A4 A(4,1,10) 117.1791 -DE/DX = 0.0 ! ! A5 A(4,1,11) 113.6993 -DE/DX = 0.0 ! ! A6 A(10,1,11) 109.0843 -DE/DX = 0.0 ! ! A7 A(1,2,3) 92.341 -DE/DX = 0.0 ! ! A8 A(1,2,9) 133.7957 -DE/DX = 0.0 ! ! A9 A(3,2,9) 133.7957 -DE/DX = 0.0 ! ! A10 A(2,3,4) 87.3879 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.6885 -DE/DX = 0.0 ! ! A12 A(2,3,8) 116.5059 -DE/DX = 0.0 ! ! A13 A(4,3,7) 113.6993 -DE/DX = 0.0 ! ! A14 A(4,3,8) 117.1791 -DE/DX = 0.0 ! ! A15 A(7,3,8) 109.0843 -DE/DX = 0.0 ! ! A16 A(1,4,3) 91.3367 -DE/DX = 0.0 ! ! A17 A(1,4,5) 116.3935 -DE/DX = 0.0 ! ! A18 A(1,4,6) 114.0146 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.3935 -DE/DX = 0.0 ! ! A20 A(3,4,6) 114.0146 -DE/DX = 0.0 ! ! A21 A(5,4,6) 104.8785 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 9.4389 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -167.777 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 128.6615 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -48.5544 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -105.0719 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 77.7122 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -9.3531 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) -129.8824 -DE/DX = 0.0 ! ! D9 D(2,1,4,6) 107.7795 -DE/DX = 0.0 ! ! D10 D(10,1,4,3) -127.9589 -DE/DX = 0.0 ! ! D11 D(10,1,4,5) 111.5118 -DE/DX = 0.0 ! ! D12 D(10,1,4,6) -10.8263 -DE/DX = 0.0 ! ! D13 D(11,1,4,3) 103.228 -DE/DX = 0.0 ! ! D14 D(11,1,4,5) -17.3012 -DE/DX = 0.0 ! ! D15 D(11,1,4,6) -139.6394 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -9.4389 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 105.0719 -DE/DX = 0.0 ! ! D18 D(1,2,3,8) -128.6615 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 167.777 -DE/DX = 0.0 ! ! D20 D(9,2,3,7) -77.7122 -DE/DX = 0.0 ! ! D21 D(9,2,3,8) 48.5544 -DE/DX = 0.0 ! ! D22 D(2,3,4,1) 9.3531 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 129.8824 -DE/DX = 0.0 ! ! D24 D(2,3,4,6) -107.7795 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -103.228 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) 17.3012 -DE/DX = 0.0 ! ! D27 D(7,3,4,6) 139.6394 -DE/DX = 0.0 ! ! D28 D(8,3,4,1) 127.9589 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) -111.5118 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) 10.8263 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.617029D+00 0.156833D+01 0.523139D+01 x 0.352663D+00 0.896379D+00 0.299000D+01 y -0.376437D+00 -0.956807D+00 -0.319156D+01 z -0.338599D+00 -0.860632D+00 -0.287076D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.694734D+02 0.102949D+02 0.114546D+02 aniso 0.322119D+02 0.477331D+01 0.531102D+01 xx 0.763912D+02 0.113200D+02 0.125952D+02 yx 0.637361D+01 0.944472D+00 0.105087D+01 yy 0.566131D+02 0.838919D+01 0.933423D+01 zx -0.119800D+02 -0.177525D+01 -0.197523D+01 zy -0.611944D+01 -0.906807D+00 -0.100896D+01 zz 0.754158D+02 0.111755D+02 0.124344D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00003861 0.00021996 0.00002909 6 1.65812359 1.76976458 -1.59172618 6 4.01270007 1.18945467 0.00002909 6 2.24290966 -0.20343187 1.86717619 35 3.26249126 -3.64372379 2.86032141 1 1.94865352 0.78945285 3.63583030 1 5.31712610 -0.06109579 -0.99585550 1 5.05608041 2.81256747 0.72471225 8 1.24895488 3.15038953 -3.33231464 1 -1.75932220 0.79272169 0.72471225 1 -0.41243415 -1.75913606 -0.99585550 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.617029D+00 0.156833D+01 0.523139D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.617029D+00 0.156833D+01 0.523139D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.694734D+02 0.102949D+02 0.114546D+02 aniso 0.322119D+02 0.477331D+01 0.531102D+01 xx 0.649539D+02 0.962517D+01 0.107094D+02 yx -0.351012D+01 -0.520146D+00 -0.578740D+00 yy 0.757575D+02 0.112261D+02 0.124907D+02 zx 0.493825D+01 0.731773D+00 0.814207D+00 zy -0.166627D+02 -0.246916D+01 -0.274731D+01 zz 0.677087D+02 0.100334D+02 0.111637D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-25\Freq\RB3LYP\6-311+G(2d,p)\C4H5Br1O1\ESSELMAN\27- Jun-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C4H5OBr 4-bromocyclobutanone\\0,1\C,-0.000033531,-0.0 001024204,0.0000508855\C,0.0000989496,-0.0000321829,1.5350730128\C,1.5 338454195,-0.0001024207,1.5976406971\C,1.5255187106,-0.2537981905,0.07 04860175\Br,2.6615116178,0.9300633612,-1.0202042181\H,1.8192874416,-1. 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HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 1 days 2 hours 14 minutes 23.8 seconds. Elapsed time: 0 days 0 hours 53 minutes 10.6 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 27 20:23:01 2025.