Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269280/Gau-101040.inp" -scrdir="/scratch/webmo-1704971/269280/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 101041. 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 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 1/18=20,19=15,26=3,38=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=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C26H28O2N2 Ugi Model CREST 2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 16 D24 0 N 16 B27 15 A26 14 D25 0 C 28 B28 16 A27 15 D26 0 C 29 B29 28 A28 16 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 30 B34 29 A33 28 D32 0 H 35 B35 30 A34 29 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 30 A38 29 D37 0 H 29 B40 28 A39 16 D38 0 H 29 B41 28 A40 16 D39 0 C 28 B42 16 A41 15 D40 0 C 43 B43 28 A42 16 D41 0 C 44 B44 43 A43 28 D42 0 C 45 B45 44 A44 43 D43 0 C 46 B46 45 A45 44 D44 0 C 47 B47 46 A46 45 D45 0 C 44 B48 43 A47 28 D46 0 H 49 B49 44 A48 43 D47 0 H 48 B50 47 A49 46 D48 0 H 47 B51 46 A50 45 D49 0 H 46 B52 45 A51 44 D50 0 H 45 B53 44 A52 43 D51 0 O 43 B54 28 A53 16 D52 0 H 16 B55 15 A54 14 D53 0 O 15 B56 14 A55 1 D54 0 H 14 B57 1 A56 2 D55 0 Variables: B1 1.53104 B2 1.08661 B3 1.08648 B4 1.08797 B5 1.53187 B6 1.08847 B7 1.08676 B8 1.08677 B9 1.52731 B10 1.08784 B11 1.08685 B12 1.08771 B13 1.46174 B14 1.3347 B15 1.54968 B16 1.51338 B17 1.38874 B18 1.38375 B19 1.38353 B20 1.38405 B21 1.38934 B22 1.08065 B23 1.08025 B24 1.07985 B25 1.08014 B26 1.07945 B27 1.4638 B28 1.45613 B29 1.50846 B30 1.38907 B31 1.38286 B32 1.38474 B33 1.3841 B34 1.38774 B35 1.08063 B36 1.07987 B37 1.0799 B38 1.08009 B39 1.07898 B40 1.09566 B41 1.09312 B42 1.35047 B43 1.49494 B44 1.38899 B45 1.38249 B46 1.38463 B47 1.3845 B48 1.38893 B49 1.0811 B50 1.08028 B51 1.07992 B52 1.07966 B53 1.07978 B54 1.22478 B55 1.09745 B56 1.21786 B57 1.0182 A1 110.17748 A2 109.78944 A3 110.27953 A4 110.15561 A5 110.24404 A6 109.75352 A7 110.2205 A8 110.41192 A9 110.43394 A10 110.24358 A11 110.37416 A12 109.48866 A13 125.72596 A14 113.64819 A15 113.51506 A16 120.89611 A17 120.45498 A18 120.29692 A19 119.56475 A20 120.13709 A21 119.80506 A22 120.1109 A23 120.25529 A24 119.63951 A25 119.84628 A26 110.80971 A27 118.53757 A28 112.66489 A29 119.78252 A30 120.36219 A31 120.10059 A32 119.78994 A33 120.97412 A34 119.77022 A35 120.14223 A36 120.11077 A37 119.74319 A38 119.58711 A39 110.14411 A40 107.58318 A41 120.08991 A42 116.65673 A43 119.14009 A44 120.10833 A45 120.08065 A46 119.95922 A47 121.02211 A48 120.0082 A49 120.09174 A50 120.0721 A51 119.78562 A52 119.45422 A53 123.25362 A54 105.43818 A55 126.09184 A56 117.33301 D1 119.92857 D2 -120.05306 D3 -58.73099 D4 -178.72642 D5 -58.59546 D6 61.14256 D7 63.45459 D8 178.42262 D9 -61.46479 D10 58.55447 D11 -179.35802 D12 59.86423 D13 178.06935 D14 57.11219 D15 22.22928 D16 177.86889 D17 -0.21055 D18 -0.8746 D19 -161.55684 D20 2.06861 D21 -179.25836 D22 179.50776 D23 179.73076 D24 -1.57954 D25 -70.21176 D26 -97.83344 D27 119.90825 D28 -51.34972 D29 178.99677 D30 0.54503 D31 0.55525 D32 129.01051 D33 0.08817 D34 179.52188 D35 -179.81187 D36 -179.75587 D37 -1.40304 D38 -117.23498 D39 0.13969 D40 78.43368 D41 176.30599 D42 111.76398 D43 177.6477 D44 -1.15268 D45 -0.57137 D46 -72.9872 D47 2.12654 D48 -178.82039 D49 -179.94825 D50 179.04789 D51 -3.2762 D52 -3.53213 D53 174.46023 D54 -1.05249 D55 -125.06371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.531 estimate D2E/DX2 ! ! R2 R(1,6) 1.5319 estimate D2E/DX2 ! ! R3 R(1,10) 1.5273 estimate D2E/DX2 ! ! R4 R(1,14) 1.4617 estimate D2E/DX2 ! ! R5 R(2,3) 1.0866 estimate D2E/DX2 ! ! R6 R(2,4) 1.0865 estimate D2E/DX2 ! ! R7 R(2,5) 1.088 estimate D2E/DX2 ! ! R8 R(6,7) 1.0885 estimate D2E/DX2 ! ! R9 R(6,8) 1.0868 estimate D2E/DX2 ! ! R10 R(6,9) 1.0868 estimate D2E/DX2 ! ! R11 R(10,11) 1.0878 estimate D2E/DX2 ! ! R12 R(10,12) 1.0869 estimate D2E/DX2 ! ! R13 R(10,13) 1.0877 estimate D2E/DX2 ! ! R14 R(14,15) 1.3347 estimate D2E/DX2 ! ! R15 R(14,58) 1.0182 estimate D2E/DX2 ! ! R16 R(15,16) 1.5497 estimate D2E/DX2 ! ! R17 R(15,57) 1.2179 estimate D2E/DX2 ! ! R18 R(16,17) 1.5134 estimate D2E/DX2 ! ! R19 R(16,28) 1.4638 estimate D2E/DX2 ! ! R20 R(16,56) 1.0974 estimate D2E/DX2 ! ! R21 R(17,18) 1.3887 estimate D2E/DX2 ! ! R22 R(17,22) 1.3893 estimate D2E/DX2 ! ! R23 R(18,19) 1.3837 estimate D2E/DX2 ! ! R24 R(18,27) 1.0795 estimate D2E/DX2 ! ! R25 R(19,20) 1.3835 estimate D2E/DX2 ! ! R26 R(19,26) 1.0801 estimate D2E/DX2 ! ! R27 R(20,21) 1.384 estimate D2E/DX2 ! ! R28 R(20,25) 1.0799 estimate D2E/DX2 ! ! R29 R(21,22) 1.3823 estimate D2E/DX2 ! ! R30 R(21,24) 1.0802 estimate D2E/DX2 ! ! R31 R(22,23) 1.0806 estimate D2E/DX2 ! ! R32 R(28,29) 1.4561 estimate D2E/DX2 ! ! R33 R(28,43) 1.3505 estimate D2E/DX2 ! ! R34 R(29,30) 1.5085 estimate D2E/DX2 ! ! R35 R(29,41) 1.0957 estimate D2E/DX2 ! ! R36 R(29,42) 1.0931 estimate D2E/DX2 ! ! R37 R(30,31) 1.3891 estimate D2E/DX2 ! ! R38 R(30,35) 1.3877 estimate D2E/DX2 ! ! R39 R(31,32) 1.3829 estimate D2E/DX2 ! ! R40 R(31,40) 1.079 estimate D2E/DX2 ! ! R41 R(32,33) 1.3847 estimate D2E/DX2 ! ! R42 R(32,39) 1.0801 estimate D2E/DX2 ! ! R43 R(33,34) 1.3841 estimate D2E/DX2 ! ! R44 R(33,38) 1.0799 estimate D2E/DX2 ! ! R45 R(34,35) 1.3833 estimate D2E/DX2 ! ! R46 R(34,37) 1.0799 estimate D2E/DX2 ! ! R47 R(35,36) 1.0806 estimate D2E/DX2 ! ! R48 R(43,44) 1.4949 estimate D2E/DX2 ! ! R49 R(43,55) 1.2248 estimate D2E/DX2 ! ! R50 R(44,45) 1.389 estimate D2E/DX2 ! ! R51 R(44,49) 1.3889 estimate D2E/DX2 ! ! R52 R(45,46) 1.3825 estimate D2E/DX2 ! ! R53 R(45,54) 1.0798 estimate D2E/DX2 ! ! R54 R(46,47) 1.3846 estimate D2E/DX2 ! ! R55 R(46,53) 1.0797 estimate D2E/DX2 ! ! R56 R(47,48) 1.3845 estimate D2E/DX2 ! ! R57 R(47,52) 1.0799 estimate D2E/DX2 ! ! R58 R(48,49) 1.3837 estimate D2E/DX2 ! ! R59 R(48,51) 1.0803 estimate D2E/DX2 ! ! R60 R(49,50) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.1556 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.4119 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4887 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.3938 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.6269 estimate D2E/DX2 ! ! A6 A(10,1,14) 106.6978 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1775 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.7894 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.2795 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.8967 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.7462 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.9175 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.244 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.7535 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.2205 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.045 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.805 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.739 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.4339 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.2436 estimate D2E/DX2 ! ! A21 A(1,10,13) 110.3742 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.6804 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.4167 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.6363 estimate D2E/DX2 ! ! A25 A(1,14,15) 125.726 estimate D2E/DX2 ! ! A26 A(1,14,58) 117.333 estimate D2E/DX2 ! ! A27 A(15,14,58) 116.7698 estimate D2E/DX2 ! ! A28 A(14,15,16) 113.6482 estimate D2E/DX2 ! ! A29 A(14,15,57) 126.0918 estimate D2E/DX2 ! ! A30 A(16,15,57) 120.2542 estimate D2E/DX2 ! ! A31 A(15,16,17) 113.5151 estimate D2E/DX2 ! ! A32 A(15,16,28) 110.8097 estimate D2E/DX2 ! ! A33 A(15,16,56) 105.4382 estimate D2E/DX2 ! ! A34 A(17,16,28) 112.207 estimate D2E/DX2 ! ! A35 A(17,16,56) 107.4477 estimate D2E/DX2 ! ! A36 A(28,16,56) 106.9114 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.8961 estimate D2E/DX2 ! ! A38 A(16,17,22) 120.1371 estimate D2E/DX2 ! ! A39 A(18,17,22) 118.8608 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.455 estimate D2E/DX2 ! ! A41 A(17,18,27) 119.8463 estimate D2E/DX2 ! ! A42 A(19,18,27) 119.6965 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.2969 estimate D2E/DX2 ! ! A44 A(18,19,26) 119.6395 estimate D2E/DX2 ! ! A45 A(20,19,26) 120.0635 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.5648 estimate D2E/DX2 ! ! A47 A(19,20,25) 120.2553 estimate D2E/DX2 ! ! A48 A(21,20,25) 120.1789 estimate D2E/DX2 ! ! A49 A(20,21,22) 120.1522 estimate D2E/DX2 ! ! A50 A(20,21,24) 120.1109 estimate D2E/DX2 ! ! A51 A(22,21,24) 119.7366 estimate D2E/DX2 ! ! A52 A(17,22,21) 120.6412 estimate D2E/DX2 ! ! A53 A(17,22,23) 119.8051 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.553 estimate D2E/DX2 ! ! A55 A(16,28,29) 118.5376 estimate D2E/DX2 ! ! A56 A(16,28,43) 120.0899 estimate D2E/DX2 ! ! A57 A(29,28,43) 121.2644 estimate D2E/DX2 ! ! A58 A(28,29,30) 112.6649 estimate D2E/DX2 ! ! A59 A(28,29,41) 110.1441 estimate D2E/DX2 ! ! A60 A(28,29,42) 107.5832 estimate D2E/DX2 ! ! A61 A(30,29,41) 109.7133 estimate D2E/DX2 ! ! A62 A(30,29,42) 108.6836 estimate D2E/DX2 ! ! A63 A(41,29,42) 107.9073 estimate D2E/DX2 ! ! A64 A(29,30,31) 119.7825 estimate D2E/DX2 ! ! A65 A(29,30,35) 120.9741 estimate D2E/DX2 ! ! A66 A(31,30,35) 119.2424 estimate D2E/DX2 ! ! A67 A(30,31,32) 120.3622 estimate D2E/DX2 ! ! A68 A(30,31,40) 119.5871 estimate D2E/DX2 ! ! A69 A(32,31,40) 120.0495 estimate D2E/DX2 ! ! A70 A(31,32,33) 120.1006 estimate D2E/DX2 ! ! A71 A(31,32,39) 119.7432 estimate D2E/DX2 ! ! A72 A(33,32,39) 120.1555 estimate D2E/DX2 ! ! A73 A(32,33,34) 119.7899 estimate D2E/DX2 ! ! A74 A(32,33,38) 120.1108 estimate D2E/DX2 ! ! A75 A(34,33,38) 120.0983 estimate D2E/DX2 ! ! A76 A(33,34,35) 120.1144 estimate D2E/DX2 ! ! A77 A(33,34,37) 120.1422 estimate D2E/DX2 ! ! A78 A(35,34,37) 119.7424 estimate D2E/DX2 ! ! A79 A(30,35,34) 120.3746 estimate D2E/DX2 ! ! A80 A(30,35,36) 119.7702 estimate D2E/DX2 ! ! A81 A(34,35,36) 119.8521 estimate D2E/DX2 ! ! A82 A(28,43,44) 116.6567 estimate D2E/DX2 ! ! A83 A(28,43,55) 123.2536 estimate D2E/DX2 ! ! A84 A(44,43,55) 120.0894 estimate D2E/DX2 ! ! A85 A(43,44,45) 119.1401 estimate D2E/DX2 ! ! A86 A(43,44,49) 121.0221 estimate D2E/DX2 ! ! A87 A(45,44,49) 119.6681 estimate D2E/DX2 ! ! A88 A(44,45,46) 120.1083 estimate D2E/DX2 ! ! A89 A(44,45,54) 119.4542 estimate D2E/DX2 ! ! A90 A(46,45,54) 120.4309 estimate D2E/DX2 ! ! A91 A(45,46,47) 120.0807 estimate D2E/DX2 ! ! A92 A(45,46,53) 119.7856 estimate D2E/DX2 ! ! A93 A(47,46,53) 120.1334 estimate D2E/DX2 ! ! A94 A(46,47,48) 119.9592 estimate D2E/DX2 ! ! A95 A(46,47,52) 120.0721 estimate D2E/DX2 ! ! A96 A(48,47,52) 119.9657 estimate D2E/DX2 ! ! A97 A(47,48,49) 120.1219 estimate D2E/DX2 ! ! A98 A(47,48,51) 120.0917 estimate D2E/DX2 ! ! A99 A(49,48,51) 119.7863 estimate D2E/DX2 ! ! A100 A(44,49,48) 120.0209 estimate D2E/DX2 ! ! A101 A(44,49,50) 120.0082 estimate D2E/DX2 ! ! A102 A(48,49,50) 119.9654 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -58.731 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 61.1976 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -178.7841 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 63.4546 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -176.6168 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -56.5985 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -179.358 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -59.4294 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 60.5889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -178.7264 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -58.5955 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 61.1426 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.0773 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.2082 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -61.0538 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -58.1825 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 61.9485 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -178.3135 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 178.4226 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -61.4648 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 58.5545 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -59.532 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 60.5806 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -179.4001 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 59.5233 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 179.6359 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -60.3449 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.8642 estimate D2E/DX2 ! ! D29 D(2,1,14,58) -125.0637 estimate D2E/DX2 ! ! D30 D(6,1,14,15) -61.0839 estimate D2E/DX2 ! ! D31 D(6,1,14,58) 113.9882 estimate D2E/DX2 ! ! D32 D(10,1,14,15) 179.3633 estimate D2E/DX2 ! ! D33 D(10,1,14,58) -5.5647 estimate D2E/DX2 ! ! D34 D(1,14,15,16) 178.0694 estimate D2E/DX2 ! ! D35 D(1,14,15,57) -1.0525 estimate D2E/DX2 ! ! D36 D(58,14,15,16) 2.9726 estimate D2E/DX2 ! ! D37 D(58,14,15,57) -176.1493 estimate D2E/DX2 ! ! D38 D(14,15,16,17) 57.1122 estimate D2E/DX2 ! ! D39 D(14,15,16,28) -70.2118 estimate D2E/DX2 ! ! D40 D(14,15,16,56) 174.4602 estimate D2E/DX2 ! ! D41 D(57,15,16,17) -123.7093 estimate D2E/DX2 ! ! D42 D(57,15,16,28) 108.9667 estimate D2E/DX2 ! ! D43 D(57,15,16,56) -6.3613 estimate D2E/DX2 ! ! D44 D(15,16,17,18) 22.2293 estimate D2E/DX2 ! ! D45 D(15,16,17,22) -161.5568 estimate D2E/DX2 ! ! D46 D(28,16,17,18) 148.8214 estimate D2E/DX2 ! ! D47 D(28,16,17,22) -34.9647 estimate D2E/DX2 ! ! D48 D(56,16,17,18) -93.9426 estimate D2E/DX2 ! ! D49 D(56,16,17,22) 82.2713 estimate D2E/DX2 ! ! D50 D(15,16,28,29) -97.8334 estimate D2E/DX2 ! ! D51 D(15,16,28,43) 78.4337 estimate D2E/DX2 ! ! D52 D(17,16,28,29) 134.1285 estimate D2E/DX2 ! ! D53 D(17,16,28,43) -49.6044 estimate D2E/DX2 ! ! D54 D(56,16,28,29) 16.5726 estimate D2E/DX2 ! ! D55 D(56,16,28,43) -167.1603 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 177.8689 estimate D2E/DX2 ! ! D57 D(16,17,18,27) -1.5795 estimate D2E/DX2 ! ! D58 D(22,17,18,19) 1.6075 estimate D2E/DX2 ! ! D59 D(22,17,18,27) -177.8409 estimate D2E/DX2 ! ! D60 D(16,17,22,21) -178.2367 estimate D2E/DX2 ! ! D61 D(16,17,22,23) 2.0686 estimate D2E/DX2 ! ! D62 D(18,17,22,21) -1.9462 estimate D2E/DX2 ! ! D63 D(18,17,22,23) 178.3591 estimate D2E/DX2 ! ! D64 D(17,18,19,20) -0.2106 estimate D2E/DX2 ! ! D65 D(17,18,19,26) 179.7308 estimate D2E/DX2 ! ! D66 D(27,18,19,20) 179.2387 estimate D2E/DX2 ! ! D67 D(27,18,19,26) -0.82 estimate D2E/DX2 ! ! D68 D(18,19,20,21) -0.8746 estimate D2E/DX2 ! ! D69 D(18,19,20,25) 179.5078 estimate D2E/DX2 ! ! D70 D(26,19,20,21) 179.1843 estimate D2E/DX2 ! ! D71 D(26,19,20,25) -0.4333 estimate D2E/DX2 ! ! D72 D(19,20,21,22) 0.5394 estimate D2E/DX2 ! ! D73 D(19,20,21,24) -179.2584 estimate D2E/DX2 ! ! D74 D(25,20,21,22) -179.8427 estimate D2E/DX2 ! ! D75 D(25,20,21,24) 0.3596 estimate D2E/DX2 ! ! D76 D(20,21,22,17) 0.8851 estimate D2E/DX2 ! ! D77 D(20,21,22,23) -179.4194 estimate D2E/DX2 ! ! D78 D(24,21,22,17) -179.3164 estimate D2E/DX2 ! ! D79 D(24,21,22,23) 0.379 estimate D2E/DX2 ! ! D80 D(16,28,29,30) 119.9082 estimate D2E/DX2 ! ! D81 D(16,28,29,41) -117.235 estimate D2E/DX2 ! ! D82 D(16,28,29,42) 0.1397 estimate D2E/DX2 ! ! D83 D(43,28,29,30) -56.3131 estimate D2E/DX2 ! ! D84 D(43,28,29,41) 66.5436 estimate D2E/DX2 ! ! D85 D(43,28,29,42) -176.0817 estimate D2E/DX2 ! ! D86 D(16,28,43,44) 176.306 estimate D2E/DX2 ! ! D87 D(16,28,43,55) -3.5321 estimate D2E/DX2 ! ! D88 D(29,28,43,44) -7.5306 estimate D2E/DX2 ! ! D89 D(29,28,43,55) 172.6312 estimate D2E/DX2 ! ! D90 D(28,29,30,31) -51.3497 estimate D2E/DX2 ! ! D91 D(28,29,30,35) 129.0105 estimate D2E/DX2 ! ! D92 D(41,29,30,31) -174.4472 estimate D2E/DX2 ! ! D93 D(41,29,30,35) 5.913 estimate D2E/DX2 ! ! D94 D(42,29,30,31) 67.7805 estimate D2E/DX2 ! ! D95 D(42,29,30,35) -111.8593 estimate D2E/DX2 ! ! D96 D(29,30,31,32) 178.9968 estimate D2E/DX2 ! ! D97 D(29,30,31,40) -1.403 estimate D2E/DX2 ! ! D98 D(35,30,31,32) -1.3572 estimate D2E/DX2 ! ! D99 D(35,30,31,40) 178.243 estimate D2E/DX2 ! ! D100 D(29,30,35,34) -179.2769 estimate D2E/DX2 ! ! D101 D(29,30,35,36) 0.0882 estimate D2E/DX2 ! ! D102 D(31,30,35,34) 1.0814 estimate D2E/DX2 ! ! D103 D(31,30,35,36) -179.5535 estimate D2E/DX2 ! ! D104 D(30,31,32,33) 0.545 estimate D2E/DX2 ! ! D105 D(30,31,32,39) -179.7559 estimate D2E/DX2 ! ! D106 D(40,31,32,33) -179.0533 estimate D2E/DX2 ! ! D107 D(40,31,32,39) 0.6458 estimate D2E/DX2 ! ! D108 D(31,32,33,34) 0.5552 estimate D2E/DX2 ! ! D109 D(31,32,33,38) -179.8119 estimate D2E/DX2 ! ! D110 D(39,32,33,34) -179.1426 estimate D2E/DX2 ! ! D111 D(39,32,33,38) 0.4903 estimate D2E/DX2 ! ! D112 D(32,33,34,35) -0.8306 estimate D2E/DX2 ! ! D113 D(32,33,34,37) 179.5219 estimate D2E/DX2 ! ! D114 D(38,33,34,35) 179.5365 estimate D2E/DX2 ! ! D115 D(38,33,34,37) -0.111 estimate D2E/DX2 ! ! D116 D(33,34,35,30) 0.007 estimate D2E/DX2 ! ! D117 D(33,34,35,36) -179.3575 estimate D2E/DX2 ! ! D118 D(37,34,35,30) 179.656 estimate D2E/DX2 ! ! D119 D(37,34,35,36) 0.2914 estimate D2E/DX2 ! ! D120 D(28,43,44,45) 111.764 estimate D2E/DX2 ! ! D121 D(28,43,44,49) -72.9872 estimate D2E/DX2 ! ! D122 D(55,43,44,45) -68.3925 estimate D2E/DX2 ! ! D123 D(55,43,44,49) 106.8564 estimate D2E/DX2 ! ! D124 D(43,44,45,46) 177.6477 estimate D2E/DX2 ! ! D125 D(43,44,45,54) -3.2762 estimate D2E/DX2 ! ! D126 D(49,44,45,46) 2.3334 estimate D2E/DX2 ! ! D127 D(49,44,45,54) -178.5905 estimate D2E/DX2 ! ! D128 D(43,44,49,48) -177.0225 estimate D2E/DX2 ! ! D129 D(43,44,49,50) 2.1265 estimate D2E/DX2 ! ! D130 D(45,44,49,48) -1.7985 estimate D2E/DX2 ! ! D131 D(45,44,49,50) 177.3506 estimate D2E/DX2 ! ! D132 D(44,45,46,47) -1.1527 estimate D2E/DX2 ! ! D133 D(44,45,46,53) 179.0479 estimate D2E/DX2 ! ! D134 D(54,45,46,47) 179.7803 estimate D2E/DX2 ! ! D135 D(54,45,46,53) -0.0191 estimate D2E/DX2 ! ! D136 D(45,46,47,48) -0.5714 estimate D2E/DX2 ! ! D137 D(45,46,47,52) -179.9483 estimate D2E/DX2 ! ! D138 D(53,46,47,48) 179.2274 estimate D2E/DX2 ! ! D139 D(53,46,47,52) -0.1495 estimate D2E/DX2 ! ! D140 D(46,47,48,49) 1.1059 estimate D2E/DX2 ! ! D141 D(46,47,48,51) -178.8204 estimate D2E/DX2 ! ! D142 D(52,47,48,49) -179.5166 estimate D2E/DX2 ! ! D143 D(52,47,48,51) 0.5572 estimate D2E/DX2 ! ! D144 D(47,48,49,44) 0.0844 estimate D2E/DX2 ! ! D145 D(47,48,49,50) -179.065 estimate D2E/DX2 ! ! D146 D(51,48,49,44) -179.9891 estimate D2E/DX2 ! ! D147 D(51,48,49,50) 0.8615 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 319 maximum allowed number of steps= 348. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179505 2.618767 1.043019 2 6 0 -3.512160 3.145224 0.503604 3 1 0 -3.750039 4.101734 0.961010 4 1 0 -3.447156 3.276474 -0.572958 5 1 0 -4.312747 2.442760 0.725598 6 6 0 -1.059716 3.623792 0.755584 7 1 0 -0.107651 3.240878 1.118523 8 1 0 -0.987437 3.796954 -0.314856 9 1 0 -1.267967 4.569454 1.248956 10 6 0 -2.280997 2.349623 2.542993 11 1 0 -1.342903 1.949359 2.921362 12 1 0 -2.506987 3.269626 3.075697 13 1 0 -3.069180 1.627978 2.745763 14 7 0 -1.866918 1.340249 0.407116 15 6 0 -1.706356 1.139925 -0.902655 16 6 0 -1.333901 -0.319484 -1.267222 17 6 0 -2.339164 -1.339444 -0.777896 18 6 0 -3.648466 -0.971980 -0.496322 19 6 0 -4.571438 -1.920145 -0.091522 20 6 0 -4.200091 -3.247076 0.032975 21 6 0 -2.902806 -3.624257 -0.267645 22 6 0 -1.982347 -2.678514 -0.678676 23 1 0 -0.974610 -2.985169 -0.919984 24 1 0 -2.606567 -4.659800 -0.185042 25 1 0 -4.918848 -3.985157 0.356561 26 1 0 -5.585206 -1.619043 0.128285 27 1 0 -3.951796 0.058563 -0.602105 28 7 0 0.028321 -0.632631 -0.832493 29 6 0 1.106266 -0.549350 -1.807902 30 6 0 2.165876 0.451447 -1.419204 31 6 0 1.798850 1.745897 -1.073928 32 6 0 2.758312 2.667141 -0.695722 33 6 0 4.095077 2.306744 -0.669819 34 6 0 4.468918 1.025021 -1.034725 35 6 0 3.508755 0.101640 -1.407617 36 1 0 3.804436 -0.900961 -1.681721 37 1 0 5.510496 0.740202 -1.024015 38 1 0 4.844178 3.025134 -0.371577 39 1 0 2.461348 3.669815 -0.425456 40 1 0 0.759070 2.031992 -1.108527 41 1 0 1.563244 -1.534920 -1.950322 42 1 0 0.666730 -0.241862 -2.760358 43 6 0 0.276884 -0.916013 0.464305 44 6 0 1.677893 -1.307749 0.808618 45 6 0 2.449074 -0.450331 1.582834 46 6 0 3.730193 -0.814147 1.953848 47 6 0 4.239485 -2.044611 1.574677 48 6 0 3.460553 -2.916529 0.833141 49 6 0 2.181939 -2.551470 0.450537 50 1 0 1.570335 -3.240179 -0.115509 51 1 0 3.848859 -3.884733 0.552413 52 1 0 5.239938 -2.329007 1.865277 53 1 0 4.330674 -0.137158 2.542727 54 1 0 2.044972 0.506363 1.878421 55 8 0 -0.579551 -0.867301 1.338505 56 1 0 -1.335316 -0.356059 -2.364059 57 8 0 -1.811760 1.982630 -1.775534 58 1 0 -1.685969 0.546085 1.018095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258631 0.1398353 0.1067043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 3041.4018596863 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.11D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.03D-07 NBFU= 972 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2845 2501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2606 1278. Error on total polarization charges = 0.02302 SCF Done: E(RB3LYP) = -1267.98191341 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11308 -19.09980 -14.36684 -14.32988 -10.29063 Alpha occ. eigenvalues -- -10.27678 -10.23394 -10.22177 -10.21891 -10.19300 Alpha occ. eigenvalues -- -10.19160 -10.18582 -10.18504 -10.18238 -10.18103 Alpha occ. eigenvalues -- -10.18003 -10.17919 -10.17644 -10.17643 -10.17586 Alpha occ. eigenvalues -- -10.17585 -10.17577 -10.17499 -10.17436 -10.17428 Alpha occ. eigenvalues -- -10.17395 -10.17370 -10.16032 -10.15347 -10.15273 Alpha occ. eigenvalues -- -1.07268 -1.05436 -0.97034 -0.93875 -0.87927 Alpha occ. eigenvalues -- -0.87221 -0.86855 -0.81547 -0.79190 -0.78024 Alpha occ. eigenvalues -- -0.76861 -0.76250 -0.75739 -0.75626 -0.72037 Alpha occ. eigenvalues -- -0.70877 -0.69904 -0.69190 -0.64712 -0.62663 Alpha occ. eigenvalues -- -0.62330 -0.61727 -0.61292 -0.61051 -0.59634 Alpha occ. eigenvalues -- -0.57041 -0.56415 -0.54479 -0.53902 -0.52479 Alpha occ. eigenvalues -- -0.51221 -0.50377 -0.49189 -0.47954 -0.47713 Alpha occ. eigenvalues -- -0.47214 -0.46481 -0.46166 -0.46127 -0.45457 Alpha occ. eigenvalues -- -0.45075 -0.44566 -0.43864 -0.43750 -0.43492 Alpha occ. eigenvalues -- -0.43158 -0.43122 -0.42628 -0.42114 -0.41966 Alpha occ. eigenvalues -- -0.40738 -0.40428 -0.39204 -0.39131 -0.38055 Alpha occ. eigenvalues -- -0.37675 -0.37370 -0.37084 -0.36901 -0.36796 Alpha occ. eigenvalues -- -0.35970 -0.35656 -0.35402 -0.35094 -0.34700 Alpha occ. eigenvalues -- -0.34368 -0.34087 -0.30263 -0.28757 -0.27233 Alpha occ. eigenvalues -- -0.27158 -0.27014 -0.26243 -0.26020 -0.25510 Alpha occ. eigenvalues -- -0.25288 -0.24547 Alpha virt. eigenvalues -- -0.03974 -0.02623 -0.02456 -0.02130 -0.01886 Alpha virt. eigenvalues -- -0.01598 -0.00360 -0.00278 0.00496 0.00712 Alpha virt. eigenvalues -- 0.01335 0.01534 0.01952 0.02356 0.02701 Alpha virt. eigenvalues -- 0.02915 0.03645 0.03678 0.03803 0.04241 Alpha virt. eigenvalues -- 0.04613 0.05111 0.05156 0.05591 0.05808 Alpha virt. eigenvalues -- 0.05841 0.06204 0.06469 0.06973 0.07172 Alpha virt. eigenvalues -- 0.07460 0.07896 0.08347 0.08576 0.08968 Alpha virt. eigenvalues -- 0.09274 0.09400 0.09562 0.10008 0.10294 Alpha virt. eigenvalues -- 0.10701 0.10901 0.11257 0.11302 0.11534 Alpha virt. eigenvalues -- 0.11959 0.12162 0.12462 0.12496 0.12639 Alpha virt. eigenvalues -- 0.12812 0.13083 0.13606 0.13754 0.14342 Alpha virt. eigenvalues -- 0.14420 0.14551 0.14957 0.15042 0.15283 Alpha virt. eigenvalues -- 0.15607 0.15821 0.16133 0.16290 0.16375 Alpha virt. eigenvalues -- 0.16727 0.17030 0.17113 0.17197 0.17596 Alpha virt. eigenvalues -- 0.17828 0.17952 0.18164 0.18363 0.18564 Alpha virt. eigenvalues -- 0.18824 0.18964 0.19241 0.19355 0.19693 Alpha virt. eigenvalues -- 0.19783 0.19881 0.20040 0.20343 0.20471 Alpha virt. eigenvalues -- 0.20779 0.20916 0.21051 0.21245 0.21420 Alpha virt. eigenvalues -- 0.21518 0.21823 0.22131 0.22296 0.22468 Alpha virt. eigenvalues -- 0.22612 0.22789 0.23007 0.23090 0.23231 Alpha virt. eigenvalues -- 0.23572 0.24113 0.24197 0.24263 0.24622 Alpha virt. eigenvalues -- 0.24705 0.24953 0.25207 0.25385 0.25550 Alpha virt. eigenvalues -- 0.25739 0.25847 0.26153 0.26390 0.26598 Alpha virt. eigenvalues -- 0.26747 0.27076 0.27303 0.27496 0.27642 Alpha virt. eigenvalues -- 0.27853 0.28103 0.28233 0.28625 0.28898 Alpha virt. eigenvalues -- 0.29192 0.29424 0.29571 0.29633 0.29748 Alpha virt. eigenvalues -- 0.30010 0.30406 0.30667 0.30775 0.31011 Alpha virt. eigenvalues -- 0.31088 0.31603 0.31766 0.31905 0.32192 Alpha virt. eigenvalues -- 0.32474 0.32756 0.33201 0.33379 0.33619 Alpha virt. eigenvalues -- 0.33859 0.34195 0.34443 0.34918 0.35203 Alpha virt. eigenvalues -- 0.35348 0.35518 0.35555 0.36164 0.36441 Alpha virt. eigenvalues -- 0.36747 0.36823 0.37337 0.37747 0.37999 Alpha virt. eigenvalues -- 0.38810 0.39156 0.39773 0.39889 0.40857 Alpha virt. eigenvalues -- 0.41085 0.42195 0.42353 0.43199 0.43751 Alpha virt. eigenvalues -- 0.44173 0.45086 0.45103 0.45651 0.46061 Alpha virt. eigenvalues -- 0.46797 0.46960 0.47052 0.47293 0.48031 Alpha virt. eigenvalues -- 0.48763 0.49113 0.49450 0.49844 0.49904 Alpha virt. eigenvalues -- 0.50986 0.51346 0.51734 0.51781 0.52025 Alpha virt. eigenvalues -- 0.52570 0.52872 0.53109 0.53181 0.53469 Alpha virt. eigenvalues -- 0.53885 0.53962 0.54342 0.54779 0.54972 Alpha virt. eigenvalues -- 0.55261 0.55501 0.55751 0.56213 0.56613 Alpha virt. eigenvalues -- 0.56937 0.57363 0.57719 0.57829 0.58502 Alpha virt. eigenvalues -- 0.58912 0.59091 0.59226 0.59882 0.60414 Alpha virt. eigenvalues -- 0.60800 0.61109 0.61504 0.61878 0.62021 Alpha virt. eigenvalues -- 0.62322 0.62683 0.63090 0.63342 0.63535 Alpha virt. eigenvalues -- 0.63989 0.64292 0.64567 0.64681 0.64818 Alpha virt. eigenvalues -- 0.65038 0.65400 0.65627 0.65782 0.66131 Alpha virt. eigenvalues -- 0.66298 0.66427 0.66809 0.67202 0.67462 Alpha virt. eigenvalues -- 0.67947 0.68044 0.68454 0.68738 0.69158 Alpha virt. eigenvalues -- 0.69321 0.69711 0.70115 0.70128 0.70549 Alpha virt. eigenvalues -- 0.71068 0.71340 0.71927 0.72134 0.72344 Alpha virt. eigenvalues -- 0.72537 0.72893 0.73379 0.73757 0.73987 Alpha virt. eigenvalues -- 0.74077 0.74461 0.74771 0.75347 0.75559 Alpha virt. eigenvalues -- 0.76125 0.76281 0.76694 0.77076 0.77386 Alpha virt. eigenvalues -- 0.77485 0.78102 0.78374 0.78690 0.78975 Alpha virt. eigenvalues -- 0.79460 0.79749 0.80287 0.80473 0.80752 Alpha virt. eigenvalues -- 0.81083 0.81511 0.81794 0.81917 0.82141 Alpha virt. eigenvalues -- 0.82283 0.82356 0.82792 0.83112 0.83365 Alpha virt. eigenvalues -- 0.83937 0.84396 0.84468 0.85350 0.85444 Alpha virt. eigenvalues -- 0.85796 0.86092 0.86437 0.86694 0.86996 Alpha virt. eigenvalues -- 0.87555 0.88068 0.88118 0.89137 0.89521 Alpha virt. eigenvalues -- 0.89788 0.90716 0.91358 0.91460 0.92129 Alpha virt. eigenvalues -- 0.92409 0.93127 0.93262 0.93892 0.94106 Alpha virt. eigenvalues -- 0.94229 0.94928 0.96145 0.96534 0.97346 Alpha virt. eigenvalues -- 0.97764 0.98778 0.99108 0.99984 1.01351 Alpha virt. eigenvalues -- 1.01576 1.02116 1.02328 1.03236 1.04552 Alpha virt. eigenvalues -- 1.04769 1.04964 1.05688 1.06887 1.07376 Alpha virt. eigenvalues -- 1.07735 1.07933 1.08592 1.09416 1.10009 Alpha virt. eigenvalues -- 1.10166 1.11221 1.11955 1.12412 1.13917 Alpha virt. eigenvalues -- 1.14059 1.15181 1.15889 1.16433 1.17135 Alpha virt. eigenvalues -- 1.17443 1.17820 1.18297 1.18966 1.19109 Alpha virt. eigenvalues -- 1.19443 1.19963 1.20446 1.20606 1.20888 Alpha virt. eigenvalues -- 1.21867 1.21917 1.22441 1.23245 1.23609 Alpha virt. eigenvalues -- 1.23927 1.24321 1.25075 1.25305 1.25535 Alpha virt. eigenvalues -- 1.26437 1.26948 1.27243 1.27523 1.28252 Alpha virt. eigenvalues -- 1.28845 1.29435 1.29665 1.30262 1.31273 Alpha virt. eigenvalues -- 1.31395 1.31746 1.32140 1.32820 1.32991 Alpha virt. eigenvalues -- 1.33528 1.34367 1.34550 1.34779 1.35028 Alpha virt. eigenvalues -- 1.35230 1.35833 1.36487 1.36600 1.37186 Alpha virt. eigenvalues -- 1.37593 1.37809 1.38089 1.38640 1.39210 Alpha virt. eigenvalues -- 1.39490 1.39631 1.40346 1.40653 1.41514 Alpha virt. eigenvalues -- 1.41896 1.42902 1.43143 1.43257 1.43788 Alpha virt. eigenvalues -- 1.44277 1.45099 1.46024 1.46856 1.47317 Alpha virt. eigenvalues -- 1.47490 1.48208 1.48937 1.49169 1.49929 Alpha virt. eigenvalues -- 1.50751 1.51085 1.51766 1.51809 1.52476 Alpha virt. eigenvalues -- 1.52574 1.52795 1.54327 1.55321 1.55895 Alpha virt. eigenvalues -- 1.56193 1.56922 1.57317 1.57942 1.58526 Alpha virt. eigenvalues -- 1.58849 1.59288 1.59404 1.60061 1.60313 Alpha virt. eigenvalues -- 1.60967 1.61184 1.61930 1.62300 1.62934 Alpha virt. eigenvalues -- 1.63868 1.64933 1.65324 1.66061 1.66255 Alpha virt. eigenvalues -- 1.67984 1.68913 1.69278 1.69699 1.70493 Alpha virt. eigenvalues -- 1.71425 1.71862 1.72863 1.73656 1.76410 Alpha virt. eigenvalues -- 1.76988 1.77785 1.78667 1.79362 1.80877 Alpha virt. eigenvalues -- 1.81608 1.82016 1.82483 1.83034 1.84107 Alpha virt. eigenvalues -- 1.84657 1.85707 1.86166 1.86314 1.87603 Alpha virt. eigenvalues -- 1.88995 1.90623 1.91985 1.92959 1.93827 Alpha virt. eigenvalues -- 1.94171 1.95240 1.95778 1.96265 1.96675 Alpha virt. eigenvalues -- 1.97329 1.97855 1.98634 1.98977 2.00284 Alpha virt. eigenvalues -- 2.00874 2.01469 2.02494 2.03290 2.04416 Alpha virt. eigenvalues -- 2.05615 2.07000 2.07860 2.08399 2.11308 Alpha virt. eigenvalues -- 2.13008 2.13499 2.13697 2.14750 2.17821 Alpha virt. eigenvalues -- 2.18120 2.19322 2.22357 2.22961 2.23135 Alpha virt. eigenvalues -- 2.24935 2.26244 2.27260 2.28339 2.28792 Alpha virt. eigenvalues -- 2.30100 2.30723 2.31197 2.31808 2.32382 Alpha virt. eigenvalues -- 2.33319 2.34241 2.35430 2.36485 2.36966 Alpha virt. eigenvalues -- 2.37332 2.37593 2.38164 2.38608 2.38859 Alpha virt. eigenvalues -- 2.39309 2.39519 2.41672 2.42955 2.43868 Alpha virt. eigenvalues -- 2.45059 2.45688 2.46332 2.46858 2.48521 Alpha virt. eigenvalues -- 2.49219 2.50804 2.52494 2.54080 2.55173 Alpha virt. eigenvalues -- 2.58423 2.61259 2.61831 2.62654 2.63522 Alpha virt. eigenvalues -- 2.64685 2.66487 2.67665 2.68365 2.68468 Alpha virt. eigenvalues -- 2.68702 2.69124 2.69839 2.70849 2.71599 Alpha virt. eigenvalues -- 2.72206 2.72831 2.74066 2.74473 2.75433 Alpha virt. eigenvalues -- 2.76086 2.76731 2.77539 2.78094 2.78601 Alpha virt. eigenvalues -- 2.78765 2.79035 2.79843 2.80171 2.80990 Alpha virt. eigenvalues -- 2.82185 2.82464 2.82870 2.84976 2.85503 Alpha virt. eigenvalues -- 2.85952 2.86447 2.86666 2.87717 2.88200 Alpha virt. eigenvalues -- 2.88834 2.89774 2.90501 2.92414 2.93163 Alpha virt. eigenvalues -- 2.94025 2.94727 2.95814 2.96909 2.97442 Alpha virt. eigenvalues -- 2.98153 2.98687 2.98921 2.99392 3.00507 Alpha virt. eigenvalues -- 3.00727 3.01954 3.02075 3.03018 3.04059 Alpha virt. eigenvalues -- 3.06325 3.07214 3.08228 3.09285 3.10672 Alpha virt. eigenvalues -- 3.11927 3.12509 3.13276 3.14120 3.14394 Alpha virt. eigenvalues -- 3.14857 3.16316 3.16628 3.16983 3.17977 Alpha virt. eigenvalues -- 3.18474 3.19859 3.20545 3.20678 3.21248 Alpha virt. eigenvalues -- 3.22009 3.22925 3.23367 3.23813 3.24141 Alpha virt. eigenvalues -- 3.24658 3.25280 3.25371 3.26750 3.27136 Alpha virt. eigenvalues -- 3.27765 3.28906 3.29450 3.30694 3.30969 Alpha virt. eigenvalues -- 3.31788 3.32169 3.32931 3.33315 3.33620 Alpha virt. eigenvalues -- 3.33698 3.35147 3.35323 3.36101 3.36847 Alpha virt. eigenvalues -- 3.37302 3.38433 3.39161 3.39496 3.40351 Alpha virt. eigenvalues -- 3.40767 3.42098 3.42548 3.42802 3.43624 Alpha virt. eigenvalues -- 3.44062 3.44856 3.45313 3.46330 3.46379 Alpha virt. eigenvalues -- 3.47399 3.47633 3.48291 3.49036 3.49776 Alpha virt. eigenvalues -- 3.50937 3.51549 3.52259 3.52782 3.53318 Alpha virt. eigenvalues -- 3.53848 3.54636 3.55763 3.56476 3.56780 Alpha virt. eigenvalues -- 3.57166 3.57199 3.58046 3.58912 3.59313 Alpha virt. eigenvalues -- 3.59653 3.59907 3.60138 3.61024 3.61306 Alpha virt. eigenvalues -- 3.61615 3.62148 3.62895 3.63268 3.63387 Alpha virt. eigenvalues -- 3.64145 3.64327 3.65217 3.65797 3.66262 Alpha virt. eigenvalues -- 3.66318 3.67182 3.67509 3.68267 3.68885 Alpha virt. eigenvalues -- 3.69970 3.70111 3.70446 3.71138 3.71887 Alpha virt. eigenvalues -- 3.71937 3.72604 3.73805 3.74861 3.75078 Alpha virt. eigenvalues -- 3.75370 3.76352 3.76847 3.77474 3.77992 Alpha virt. eigenvalues -- 3.78063 3.78703 3.78987 3.79263 3.79660 Alpha virt. eigenvalues -- 3.80246 3.81404 3.82261 3.82940 3.83417 Alpha virt. eigenvalues -- 3.83808 3.84795 3.85678 3.86887 3.87194 Alpha virt. eigenvalues -- 3.87617 3.89082 3.89573 3.90075 3.90491 Alpha virt. eigenvalues -- 3.91090 3.91828 3.92218 3.93102 3.93776 Alpha virt. eigenvalues -- 3.94251 3.94951 3.95555 3.96124 3.96230 Alpha virt. eigenvalues -- 3.96632 3.97920 3.98650 3.99095 3.99578 Alpha virt. eigenvalues -- 3.99981 4.00634 4.01650 4.03562 4.04136 Alpha virt. eigenvalues -- 4.05071 4.07218 4.08323 4.09129 4.11496 Alpha virt. eigenvalues -- 4.13741 4.15066 4.15590 4.17527 4.17815 Alpha virt. eigenvalues -- 4.19669 4.21209 4.23782 4.24435 4.24928 Alpha virt. eigenvalues -- 4.26122 4.26749 4.28595 4.30833 4.32269 Alpha virt. eigenvalues -- 4.33863 4.37653 4.39300 4.40833 4.44179 Alpha virt. eigenvalues -- 4.52859 4.55107 4.56281 4.56625 4.56747 Alpha virt. eigenvalues -- 4.57814 4.60928 4.61815 4.67295 4.68196 Alpha virt. eigenvalues -- 4.69427 4.85717 4.87360 4.87621 4.89307 Alpha virt. eigenvalues -- 4.91035 4.94081 5.06492 5.12298 5.14911 Alpha virt. eigenvalues -- 5.18333 5.19974 5.21863 5.23296 5.25899 Alpha virt. eigenvalues -- 5.27537 5.29189 5.33174 5.33613 5.34011 Alpha virt. eigenvalues -- 5.36686 5.41614 5.51497 5.55435 5.59418 Alpha virt. eigenvalues -- 5.72804 5.76456 5.85335 6.17561 6.21599 Alpha virt. eigenvalues -- 6.88131 6.94116 6.96294 7.00200 7.09429 Alpha virt. eigenvalues -- 7.11220 7.31568 7.32821 7.34249 7.36863 Alpha virt. eigenvalues -- 23.72000 23.73018 23.77798 23.85664 23.95549 Alpha virt. eigenvalues -- 24.00993 24.02097 24.03500 24.04185 24.04580 Alpha virt. eigenvalues -- 24.06783 24.08106 24.09207 24.09316 24.09489 Alpha virt. eigenvalues -- 24.10500 24.12360 24.12955 24.14848 24.15624 Alpha virt. eigenvalues -- 24.16005 24.16586 24.20096 24.25996 24.29144 Alpha virt. eigenvalues -- 24.37202 35.68006 35.77802 50.11668 50.12640 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.582936 2 C -0.528827 3 H 0.128447 4 H 0.151221 5 H 0.125939 6 C -0.585372 7 H 0.132335 8 H 0.150628 9 H 0.129707 10 C -0.519152 11 H 0.139831 12 H 0.135952 13 H 0.140617 14 N -0.167385 15 C -0.215689 16 C 0.038832 17 C 0.432118 18 C -0.112346 19 C -0.233487 20 C -0.140028 21 C -0.257749 22 C -0.096506 23 H 0.107760 24 H 0.101261 25 H 0.101898 26 H 0.101843 27 H 0.119737 28 N 0.210818 29 C -0.745739 30 C 1.143602 31 C -0.519328 32 C -0.146342 33 C -0.169282 34 C -0.303327 35 C 0.032289 36 H 0.103763 37 H 0.106267 38 H 0.101981 39 H 0.108163 40 H 0.115049 41 H 0.161234 42 H 0.173174 43 C 0.095784 44 C 0.319088 45 C -0.136621 46 C -0.209924 47 C -0.160204 48 C -0.153899 49 C -0.283250 50 H 0.125550 51 H 0.107493 52 H 0.107677 53 H 0.108220 54 H 0.123938 55 O -0.411242 56 H 0.160542 57 O -0.455551 58 H 0.325553 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.582936 2 C -0.123221 6 C -0.172702 10 C -0.102752 14 N 0.158168 15 C -0.215689 16 C 0.199374 17 C 0.432118 18 C 0.007391 19 C -0.131644 20 C -0.038130 21 C -0.156487 22 C 0.011253 28 N 0.210818 29 C -0.411331 30 C 1.143602 31 C -0.404279 32 C -0.038178 33 C -0.067301 34 C -0.197060 35 C 0.136052 43 C 0.095784 44 C 0.319088 45 C -0.012683 46 C -0.101703 47 C -0.052526 48 C -0.046406 49 C -0.157700 55 O -0.411242 57 O -0.455551 Electronic spatial extent (au): = 10848.1375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6773 Y= -2.1200 Z= 0.6381 Tot= 4.2923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.0177 YY= -168.4446 ZZ= -188.3879 XY= -2.4967 XZ= -4.2621 YZ= 17.2385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2657 YY= 3.8388 ZZ= -16.1045 XY= -2.4967 XZ= -4.2621 YZ= 17.2385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.7900 YYY= -26.2080 ZZZ= 3.8160 XYY= 15.1899 XXY= -24.6273 XXZ= 50.8143 XZZ= 9.7277 YZZ= 2.0931 YYZ= 24.5939 XYZ= -2.7465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7847.9620 YYYY= -4577.6778 ZZZZ= -1802.5467 XXXY= -16.0826 XXXZ= 24.0191 YYYX= 0.0990 YYYZ= 85.2956 ZZZX= -3.7726 ZZZY= 89.8012 XXYY= -2077.9557 XXZZ= -1793.5155 YYZZ= -1188.0916 XXYZ= 11.9998 YYXZ= -71.8581 ZZXY= -41.6732 N-N= 3.041401859686D+03 E-N=-9.032761516127D+03 KE= 1.263465282829D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007040602 0.002709098 0.003997240 2 6 -0.000192366 0.000228001 -0.000239432 3 1 0.003193585 -0.000483408 0.001590195 4 1 0.000072759 0.000745914 0.002338749 5 1 -0.000801532 -0.002289937 0.001882157 6 6 -0.000323946 -0.000455542 0.000307381 7 1 0.000971141 0.000583778 -0.002157242 8 1 0.000794720 0.002391099 -0.000331176 9 1 0.003457581 0.000124705 0.000654412 10 6 -0.001112919 0.001373942 0.000474705 11 1 0.001147688 -0.000739226 -0.003288961 12 1 0.002295404 -0.000438852 0.000538834 13 1 -0.000669276 -0.003398696 0.000998630 14 7 0.003279470 -0.002470745 -0.000288248 15 6 -0.009826252 -0.013555856 -0.011884041 16 6 -0.001939936 0.000137793 0.006871045 17 6 -0.003829963 0.000509826 0.002620438 18 6 -0.000037890 0.003293077 0.002043177 19 6 0.000487847 -0.003000751 0.004875264 20 6 -0.001923644 -0.005215668 0.001963863 21 6 -0.004206354 -0.000887293 -0.003066220 22 6 -0.002497822 0.002108695 -0.001349465 23 1 -0.000656146 0.000056853 -0.001205701 24 1 -0.001754808 -0.000925307 -0.001513510 25 1 -0.001011592 -0.002334680 0.000674984 26 1 0.000663484 -0.001192799 0.002175114 27 1 0.001220839 -0.001050337 0.001560839 28 7 -0.001830634 -0.003560227 0.004755851 29 6 -0.004568389 0.011091255 -0.006594610 30 6 -0.003066007 0.004994973 0.001274869 31 6 -0.000447407 0.001018632 0.002083556 32 6 0.004056153 0.000434350 0.003350417 33 6 0.003807389 0.002979925 -0.003306867 34 6 -0.001041167 0.003232454 -0.003729493 35 6 -0.004376207 0.003178988 0.001644161 36 1 -0.001698070 -0.000891807 -0.001136144 37 1 -0.000079819 0.000729129 -0.002606466 38 1 0.002106811 0.001126075 -0.001284454 39 1 0.002403743 0.000441281 0.001049809 40 1 0.001561857 -0.000417797 0.001646900 41 1 0.001036513 0.002205909 0.003592419 42 1 -0.001250631 -0.003011950 -0.001667668 43 6 -0.003793572 0.008818925 -0.010129662 44 6 0.000991374 -0.007534879 -0.002565938 45 6 0.002962481 -0.003588409 0.001645904 46 6 0.004580912 -0.001095564 -0.001069965 47 6 -0.000329338 0.000089882 -0.005109417 48 6 -0.004224919 -0.000464487 -0.003149720 49 6 -0.002818287 -0.001337747 0.003685223 50 1 -0.002036675 0.000542132 0.000383470 51 1 -0.001954421 -0.000289041 -0.001138336 52 1 0.000067305 0.000396112 -0.002523236 53 1 0.002218373 0.000563215 -0.001146654 54 1 0.002192445 0.000453471 0.000514956 55 8 0.006835638 -0.013699832 0.001176458 56 1 0.004503558 -0.002317366 -0.002526436 57 8 0.002063693 0.017052437 0.012150391 58 1 -0.001713377 0.003036277 0.000487654 ------------------------------------------------------------------- Cartesian Forces: Max 0.017052437 RMS 0.003721185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035678006 RMS 0.006023306 Search for a local minimum. Step number 1 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00344 0.00355 0.00405 0.00589 Eigenvalues --- 0.00654 0.00833 0.00848 0.00875 0.00949 Eigenvalues --- 0.01236 0.01279 0.01554 0.01576 0.01603 Eigenvalues --- 0.01616 0.01819 0.02244 0.02244 0.02250 Eigenvalues --- 0.02268 0.02269 0.02273 0.02277 0.02278 Eigenvalues --- 0.02280 0.02292 0.02293 0.02294 0.02295 Eigenvalues --- 0.02295 0.02299 0.02300 0.02300 0.02303 Eigenvalues --- 0.02304 0.02305 0.02305 0.02307 0.02308 Eigenvalues --- 0.02313 0.02347 0.02556 0.04445 0.04536 Eigenvalues --- 0.05037 0.05419 0.05653 0.05663 0.05663 Eigenvalues --- 0.05673 0.05705 0.05706 0.05815 0.06259 Eigenvalues --- 0.06593 0.06680 0.10020 0.13303 0.14982 Eigenvalues --- 0.15351 0.15968 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18956 0.19314 0.21996 0.21997 Eigenvalues --- 0.21999 0.21999 0.21999 0.21999 0.22009 Eigenvalues --- 0.22031 0.23456 0.23457 0.23478 0.24913 Eigenvalues --- 0.24944 0.24945 0.24964 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.27678 0.29252 Eigenvalues --- 0.29327 0.29674 0.31013 0.31506 0.32914 Eigenvalues --- 0.33966 0.34167 0.34454 0.34990 0.35048 Eigenvalues --- 0.35064 0.35078 0.35179 0.35189 0.35190 Eigenvalues --- 0.35207 0.35223 0.35861 0.35916 0.35918 Eigenvalues --- 0.35960 0.35965 0.35977 0.35984 0.36003 Eigenvalues --- 0.36006 0.36010 0.36012 0.36021 0.36035 Eigenvalues --- 0.36061 0.36118 0.36493 0.36747 0.37453 Eigenvalues --- 0.43406 0.43482 0.43487 0.43534 0.43559 Eigenvalues --- 0.43562 0.44626 0.47685 0.47687 0.47753 Eigenvalues --- 0.47915 0.47983 0.47989 0.48324 0.48358 Eigenvalues --- 0.48421 0.48544 0.48560 0.48592 0.54921 Eigenvalues --- 0.58410 0.93298 0.96339 RFO step: Lambda=-4.39163380D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.30899536 RMS(Int)= 0.00941818 Iteration 2 RMS(Cart)= 0.06766298 RMS(Int)= 0.00075349 Iteration 3 RMS(Cart)= 0.00176318 RMS(Int)= 0.00062134 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00062134 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89325 0.00557 0.00000 0.01495 0.01495 2.90821 R2 2.89481 0.00503 0.00000 0.01354 0.01354 2.90835 R3 2.88619 0.00383 0.00000 0.01017 0.01017 2.89636 R4 2.76229 0.01721 0.00000 0.03787 0.03787 2.80016 R5 2.05339 0.00355 0.00000 0.00810 0.00810 2.06150 R6 2.05315 0.00137 0.00000 0.00312 0.00312 2.05627 R7 2.05596 0.00289 0.00000 0.00663 0.00663 2.06259 R8 2.05692 0.00215 0.00000 0.00494 0.00494 2.06185 R9 2.05368 0.00153 0.00000 0.00350 0.00350 2.05718 R10 2.05369 0.00349 0.00000 0.00798 0.00798 2.06167 R11 2.05572 0.00327 0.00000 0.00750 0.00750 2.06322 R12 2.05386 0.00237 0.00000 0.00543 0.00543 2.05928 R13 2.05548 0.00339 0.00000 0.00778 0.00778 2.06326 R14 2.52221 0.00987 0.00000 0.01423 0.01423 2.53644 R15 1.92412 -0.00204 0.00000 -0.00377 -0.00377 1.92035 R16 2.92847 0.01245 0.00000 0.03512 0.03512 2.96359 R17 2.30142 0.02102 0.00000 0.01888 0.01888 2.32030 R18 2.85987 0.01528 0.00000 0.03905 0.03905 2.89892 R19 2.76617 0.02106 0.00000 0.04662 0.04662 2.81279 R20 2.07388 -0.00525 0.00000 -0.01240 -0.01240 2.06148 R21 2.62433 0.00821 0.00000 0.01433 0.01435 2.63868 R22 2.62548 0.00790 0.00000 0.01381 0.01383 2.63931 R23 2.61490 0.00862 0.00000 0.01478 0.01478 2.62969 R24 2.03987 0.00139 0.00000 0.00311 0.00311 2.04298 R25 2.61448 0.00612 0.00000 0.01047 0.01046 2.62494 R26 2.04117 0.00257 0.00000 0.00575 0.00575 2.04692 R27 2.61547 0.00738 0.00000 0.01262 0.01261 2.62808 R28 2.04063 0.00263 0.00000 0.00588 0.00588 2.04651 R29 2.61208 0.00775 0.00000 0.01319 0.01319 2.62526 R30 2.04137 0.00250 0.00000 0.00560 0.00560 2.04696 R31 2.04213 0.00121 0.00000 0.00272 0.00272 2.04485 R32 2.75169 0.02646 0.00000 0.05723 0.05723 2.80892 R33 2.55202 0.02525 0.00000 0.03853 0.03853 2.59055 R34 2.85058 0.01072 0.00000 0.02701 0.02701 2.87759 R35 2.07049 -0.00333 0.00000 -0.00781 -0.00781 2.06268 R36 2.06570 -0.00261 0.00000 -0.00609 -0.00609 2.05961 R37 2.62497 0.00783 0.00000 0.01361 0.01364 2.63861 R38 2.62245 0.00605 0.00000 0.01039 0.01043 2.63288 R39 2.61322 0.00776 0.00000 0.01332 0.01332 2.62654 R40 2.03897 0.00186 0.00000 0.00415 0.00415 2.04312 R41 2.61677 0.00736 0.00000 0.01277 0.01273 2.62950 R42 2.04107 0.00265 0.00000 0.00594 0.00594 2.04700 R43 2.61557 0.00637 0.00000 0.01097 0.01094 2.62650 R44 2.04072 0.00271 0.00000 0.00607 0.00607 2.04679 R45 2.61411 0.00789 0.00000 0.01343 0.01343 2.62754 R46 2.04066 0.00269 0.00000 0.00602 0.00602 2.04668 R47 2.04210 0.00212 0.00000 0.00477 0.00477 2.04687 R48 2.82502 0.00837 0.00000 0.02030 0.02030 2.84532 R49 2.31449 0.01465 0.00000 0.01357 0.01357 2.32806 R50 2.62481 0.00658 0.00000 0.01144 0.01148 2.63630 R51 2.62470 0.00634 0.00000 0.01105 0.01109 2.63578 R52 2.61253 0.00640 0.00000 0.01089 0.01089 2.62342 R53 2.04049 0.00214 0.00000 0.00480 0.00480 2.04529 R54 2.61657 0.00745 0.00000 0.01280 0.01276 2.62933 R55 2.04027 0.00256 0.00000 0.00572 0.00572 2.04599 R56 2.61633 0.00671 0.00000 0.01156 0.01152 2.62785 R57 2.04076 0.00255 0.00000 0.00572 0.00572 2.04648 R58 2.61473 0.00753 0.00000 0.01293 0.01293 2.62766 R59 2.04144 0.00227 0.00000 0.00510 0.00510 2.04654 R60 2.04299 0.00184 0.00000 0.00414 0.00414 2.04713 A1 1.92258 0.00000 0.00000 0.00188 0.00163 1.92421 A2 1.92705 -0.00096 0.00000 -0.01120 -0.01120 1.91586 A3 1.91094 0.00129 0.00000 0.01207 0.01194 1.92288 A4 1.92673 -0.00094 0.00000 -0.01005 -0.01004 1.91670 A5 1.91335 0.00178 0.00000 0.01554 0.01544 1.92879 A6 1.86223 -0.00116 0.00000 -0.00808 -0.00798 1.85425 A7 1.92296 -0.00028 0.00000 -0.00228 -0.00228 1.92068 A8 1.91619 0.00281 0.00000 0.01366 0.01363 1.92982 A9 1.92474 0.00081 0.00000 0.00344 0.00341 1.92815 A10 1.90061 -0.00122 0.00000 -0.00511 -0.00511 1.89549 A11 1.89798 -0.00091 0.00000 -0.00632 -0.00632 1.89166 A12 1.90097 -0.00129 0.00000 -0.00370 -0.00376 1.89721 A13 1.92412 0.00089 0.00000 0.00379 0.00376 1.92788 A14 1.91556 0.00283 0.00000 0.01369 0.01366 1.92922 A15 1.92371 -0.00030 0.00000 -0.00232 -0.00232 1.92139 A16 1.90319 -0.00138 0.00000 -0.00425 -0.00431 1.89889 A17 1.89901 -0.00091 0.00000 -0.00623 -0.00623 1.89278 A18 1.89785 -0.00120 0.00000 -0.00501 -0.00501 1.89285 A19 1.92744 0.00148 0.00000 0.00709 0.00707 1.93450 A20 1.92411 -0.00025 0.00000 -0.00229 -0.00228 1.92183 A21 1.92639 0.00139 0.00000 0.00683 0.00681 1.93320 A22 1.89683 -0.00098 0.00000 -0.00561 -0.00560 1.89123 A23 1.89223 -0.00085 0.00000 -0.00153 -0.00158 1.89065 A24 1.89606 -0.00087 0.00000 -0.00485 -0.00485 1.89121 A25 2.19433 0.00752 0.00000 0.02585 0.02585 2.22018 A26 2.04785 -0.00102 0.00000 -0.00065 -0.00066 2.04719 A27 2.03802 -0.00646 0.00000 -0.02481 -0.02482 2.01320 A28 1.98354 0.01824 0.00000 0.05619 0.05617 2.03970 A29 2.20072 -0.00825 0.00000 -0.02536 -0.02538 2.17533 A30 2.09883 -0.00997 0.00000 -0.03066 -0.03068 2.06815 A31 1.98121 0.00293 0.00000 0.03458 0.03130 2.01251 A32 1.93399 0.00379 0.00000 0.03871 0.03553 1.96952 A33 1.84024 -0.00453 0.00000 -0.04687 -0.04597 1.79427 A34 1.95838 0.00465 0.00000 0.04318 0.04020 1.99858 A35 1.87532 -0.00352 0.00000 -0.03843 -0.03740 1.83792 A36 1.86596 -0.00481 0.00000 -0.04613 -0.04504 1.82091 A37 2.11004 0.00274 0.00000 0.00809 0.00793 2.11796 A38 2.09679 0.00117 0.00000 0.00324 0.00309 2.09988 A39 2.07451 -0.00402 0.00000 -0.01297 -0.01302 2.06149 A40 2.10234 0.00234 0.00000 0.00796 0.00799 2.11032 A41 2.09171 0.00051 0.00000 0.00350 0.00348 2.09520 A42 2.08910 -0.00285 0.00000 -0.01144 -0.01146 2.07764 A43 2.09958 0.00023 0.00000 0.00064 0.00063 2.10021 A44 2.08810 -0.00013 0.00000 -0.00037 -0.00037 2.08773 A45 2.09550 -0.00010 0.00000 -0.00027 -0.00026 2.09524 A46 2.08680 -0.00132 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D37 -3.07439 0.00056 0.00000 0.00646 0.00648 -3.06790 D38 0.99680 0.00596 0.00000 0.06319 0.06367 1.06046 D39 -1.22543 -0.00591 0.00000 -0.05586 -0.05637 -1.28179 D40 3.04491 0.00039 0.00000 0.00538 0.00541 3.05031 D41 -2.15913 0.00675 0.00000 0.07592 0.07640 -2.08274 D42 1.90183 -0.00512 0.00000 -0.04313 -0.04364 1.85819 D43 -0.11103 0.00118 0.00000 0.01811 0.01814 -0.09289 D44 0.38797 -0.00505 0.00000 -0.04856 -0.04906 0.33892 D45 -2.81970 -0.00710 0.00000 -0.07828 -0.07894 -2.89863 D46 2.59742 0.00652 0.00000 0.06976 0.07047 2.66789 D47 -0.61025 0.00447 0.00000 0.04005 0.04059 -0.56966 D48 -1.63961 0.00110 0.00000 0.01403 0.01407 -1.62554 D49 1.43590 -0.00095 0.00000 -0.01568 -0.01581 1.42009 D50 -1.70752 0.00277 0.00000 0.01801 0.02017 -1.68735 D51 1.36893 0.00758 0.00000 0.08255 0.08182 1.45074 D52 2.34098 -0.00800 0.00000 -0.09471 -0.09401 2.24697 D53 -0.86576 -0.00319 0.00000 -0.03017 -0.03236 -0.89812 D54 0.28925 -0.00334 0.00000 -0.04348 -0.04200 0.24725 D55 -2.91750 0.00147 0.00000 0.02106 0.01965 -2.89784 D56 3.10440 -0.00142 0.00000 -0.02118 -0.02116 3.08324 D57 -0.02757 -0.00153 0.00000 -0.02298 -0.02295 -0.05052 D58 0.02806 0.00042 0.00000 0.00757 0.00750 0.03556 D59 -3.10391 0.00030 0.00000 0.00577 0.00571 -3.09820 D60 -3.11082 0.00143 0.00000 0.02191 0.02181 -3.08901 D61 0.03610 0.00125 0.00000 0.01947 0.01937 0.05547 D62 -0.03397 -0.00033 0.00000 -0.00642 -0.00635 -0.04032 D63 3.11295 -0.00051 0.00000 -0.00886 -0.00879 3.10416 D64 -0.00367 -0.00021 0.00000 -0.00323 -0.00324 -0.00691 D65 3.13689 -0.00017 0.00000 -0.00255 -0.00255 3.13434 D66 3.12831 -0.00008 0.00000 -0.00136 -0.00138 3.12693 D67 -0.01431 -0.00004 0.00000 -0.00068 -0.00069 -0.01500 D68 -0.01526 -0.00017 0.00000 -0.00261 -0.00261 -0.01788 D69 3.13300 0.00001 0.00000 0.00010 0.00010 3.13310 D70 3.12736 -0.00021 0.00000 -0.00329 -0.00330 3.12406 D71 -0.00756 -0.00004 0.00000 -0.00058 -0.00059 -0.00815 D72 0.00941 0.00027 0.00000 0.00379 0.00379 0.01320 D73 -3.12865 0.00024 0.00000 0.00356 0.00355 -3.12510 D74 -3.13885 0.00009 0.00000 0.00108 0.00108 -3.13777 D75 0.00628 0.00006 0.00000 0.00084 0.00084 0.00711 D76 0.01545 0.00004 0.00000 0.00095 0.00094 0.01639 D77 -3.13146 0.00023 0.00000 0.00341 0.00339 -3.12807 D78 -3.12966 0.00007 0.00000 0.00118 0.00118 -3.12848 D79 0.00662 0.00026 0.00000 0.00364 0.00362 0.01024 D80 2.09279 -0.00549 0.00000 -0.06472 -0.06575 2.02704 D81 -2.04614 0.00503 0.00000 0.02311 0.02352 -2.02262 D82 0.00244 -0.00423 0.00000 -0.03967 -0.03847 -0.03603 D83 -0.98285 -0.00921 0.00000 -0.12652 -0.12794 -1.11079 D84 1.16141 0.00131 0.00000 -0.03870 -0.03867 1.12273 D85 -3.07321 -0.00795 0.00000 -0.10148 -0.10066 3.10932 D86 3.07712 -0.00770 0.00000 -0.11945 -0.12139 2.95573 D87 -0.06165 -0.00151 0.00000 -0.02638 -0.02771 -0.08936 D88 -0.13143 -0.00490 0.00000 -0.05973 -0.05840 -0.18983 D89 3.01298 0.00128 0.00000 0.03333 0.03527 3.04826 D90 -0.89622 0.00353 0.00000 0.03684 0.03805 -0.85817 D91 2.25166 0.00651 0.00000 0.08177 0.08318 2.33483 D92 -3.04468 -0.00616 0.00000 -0.04660 -0.04737 -3.09205 D93 0.10320 -0.00318 0.00000 -0.00167 -0.00225 0.10095 D94 1.18299 0.00185 0.00000 0.00858 0.00785 1.19085 D95 -1.95231 0.00483 0.00000 0.05351 0.05298 -1.89933 D96 3.12408 0.00240 0.00000 0.03485 0.03510 -3.12400 D97 -0.02449 0.00220 0.00000 0.03244 0.03262 0.00814 D98 -0.02369 -0.00053 0.00000 -0.00930 -0.00925 -0.03294 D99 3.11093 -0.00073 0.00000 -0.01171 -0.01173 3.09920 D100 -3.12897 -0.00263 0.00000 -0.03837 -0.03796 3.11625 D101 0.00154 -0.00235 0.00000 -0.03482 -0.03446 -0.03293 D102 0.01887 0.00030 0.00000 0.00622 0.00612 0.02499 D103 -3.13380 0.00058 0.00000 0.00977 0.00961 -3.12419 D104 0.00951 0.00041 0.00000 0.00622 0.00627 0.01579 D105 -3.13733 0.00013 0.00000 0.00214 0.00214 -3.13519 D106 -3.12507 0.00060 0.00000 0.00859 0.00870 -3.11637 D107 0.01127 0.00032 0.00000 0.00451 0.00456 0.01583 D108 0.00969 -0.00001 0.00000 0.00020 0.00017 0.00986 D109 -3.13831 -0.00011 0.00000 -0.00153 -0.00155 -3.13986 D110 -3.12663 0.00027 0.00000 0.00429 0.00431 -3.12232 D111 0.00856 0.00018 0.00000 0.00256 0.00259 0.01115 D112 -0.01450 -0.00022 0.00000 -0.00327 -0.00329 -0.01778 D113 3.13325 -0.00006 0.00000 -0.00137 -0.00133 3.13191 D114 3.13350 -0.00012 0.00000 -0.00154 -0.00156 3.13194 D115 -0.00194 0.00004 0.00000 0.00035 0.00039 -0.00155 D116 0.00012 0.00006 0.00000 -0.00002 0.00005 0.00017 D117 -3.13038 -0.00022 0.00000 -0.00357 -0.00344 -3.13382 D118 3.13559 -0.00011 0.00000 -0.00191 -0.00190 3.13369 D119 0.00509 -0.00038 0.00000 -0.00546 -0.00540 -0.00031 D120 1.95065 0.00755 0.00000 0.11987 0.11952 2.07017 D121 -1.27387 0.00455 0.00000 0.07633 0.07595 -1.19792 D122 -1.19367 0.00159 0.00000 0.02997 0.03035 -1.16333 D123 1.86500 -0.00142 0.00000 -0.01357 -0.01322 1.85178 D124 3.10054 -0.00294 0.00000 -0.04129 -0.04134 3.05920 D125 -0.05718 -0.00225 0.00000 -0.03213 -0.03215 -0.08933 D126 0.04073 0.00002 0.00000 0.00164 0.00163 0.04236 D127 -3.11699 0.00071 0.00000 0.01080 0.01082 -3.10617 D128 -3.08963 0.00265 0.00000 0.03807 0.03800 -3.05163 D129 0.03712 0.00254 0.00000 0.03679 0.03674 0.07385 D130 -0.03139 -0.00030 0.00000 -0.00546 -0.00544 -0.03683 D131 3.09535 -0.00040 0.00000 -0.00673 -0.00670 3.08865 D132 -0.02012 0.00018 0.00000 0.00207 0.00206 -0.01806 D133 3.12498 0.00015 0.00000 0.00168 0.00168 3.12666 D134 3.13776 -0.00053 0.00000 -0.00724 -0.00725 3.13051 D135 -0.00033 -0.00056 0.00000 -0.00763 -0.00763 -0.00796 D136 -0.00997 -0.00013 0.00000 -0.00208 -0.00206 -0.01204 D137 -3.14069 -0.00009 0.00000 -0.00118 -0.00117 3.14133 D138 3.12811 -0.00010 0.00000 -0.00169 -0.00168 3.12642 D139 -0.00261 -0.00006 0.00000 -0.00079 -0.00079 -0.00340 D140 0.01930 -0.00015 0.00000 -0.00176 -0.00176 0.01755 D141 -3.12100 0.00021 0.00000 0.00328 0.00327 -3.11773 D142 -3.13316 -0.00019 0.00000 -0.00266 -0.00265 -3.13580 D143 0.00972 0.00016 0.00000 0.00238 0.00238 0.01210 D144 0.00147 0.00037 0.00000 0.00555 0.00554 0.00701 D145 -3.12527 0.00046 0.00000 0.00677 0.00675 -3.11853 D146 -3.14140 0.00001 0.00000 0.00053 0.00053 -3.14087 D147 0.01504 0.00011 0.00000 0.00175 0.00174 0.01677 Item Value Threshold Converged? Maximum Force 0.035678 0.000450 NO RMS Force 0.006023 0.000300 NO Maximum Displacement 1.888039 0.001800 NO RMS Displacement 0.368030 0.001200 NO Predicted change in Energy=-2.726371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524949 2.533086 1.318857 2 6 0 -3.863171 2.983435 0.706702 3 1 0 -4.228524 3.873807 1.220329 4 1 0 -3.741265 3.217151 -0.349017 5 1 0 -4.612802 2.196422 0.806636 6 6 0 -1.488280 3.666781 1.225754 7 1 0 -0.537228 3.350263 1.656781 8 1 0 -1.325578 3.951170 0.187616 9 1 0 -1.840685 4.542612 1.772550 10 6 0 -2.732475 2.137825 2.785089 11 1 0 -1.796093 1.797982 3.232014 12 1 0 -3.094957 2.992410 3.355873 13 1 0 -3.465035 1.332583 2.868954 14 7 0 -2.030048 1.318989 0.628411 15 6 0 -1.723492 1.193043 -0.672252 16 6 0 -1.206415 -0.209715 -1.145911 17 6 0 -2.187826 -1.371836 -0.946919 18 6 0 -3.554218 -1.146324 -0.768453 19 6 0 -4.445710 -2.209079 -0.657712 20 6 0 -3.988677 -3.518716 -0.731574 21 6 0 -2.634098 -3.755939 -0.938787 22 6 0 -1.747317 -2.692836 -1.054497 23 1 0 -0.698921 -2.896888 -1.228124 24 1 0 -2.266191 -4.771991 -1.013765 25 1 0 -4.680974 -4.346187 -0.637590 26 1 0 -5.500571 -2.010087 -0.512933 27 1 0 -3.934422 -0.135369 -0.721721 28 7 0 0.185096 -0.493388 -0.700093 29 6 0 1.215480 -0.189177 -1.727322 30 6 0 2.251246 0.897035 -1.470185 31 6 0 1.865448 2.160927 -1.019224 32 6 0 2.811660 3.156343 -0.805523 33 6 0 4.157296 2.907871 -1.057948 34 6 0 4.546370 1.662146 -1.536042 35 6 0 3.598429 0.665547 -1.739779 36 1 0 3.910643 -0.304930 -2.105739 37 1 0 5.590308 1.462244 -1.743997 38 1 0 4.895548 3.682452 -0.890185 39 1 0 2.497163 4.129969 -0.449815 40 1 0 0.819958 2.372047 -0.842249 41 1 0 1.719494 -1.110915 -2.023609 42 1 0 0.642281 0.144901 -2.592027 43 6 0 0.415580 -0.984870 0.558710 44 6 0 1.765310 -1.506813 0.974488 45 6 0 2.442601 -0.885824 2.024184 46 6 0 3.641641 -1.409327 2.488399 47 6 0 4.163104 -2.568759 1.922953 48 6 0 3.473357 -3.211190 0.900553 49 6 0 2.275535 -2.685019 0.429548 50 1 0 1.732356 -3.201945 -0.352292 51 1 0 3.864091 -4.126011 0.472443 52 1 0 5.098602 -2.976743 2.285137 53 1 0 4.168209 -0.913669 3.294170 54 1 0 2.031045 0.010274 2.470337 55 8 0 -0.497533 -1.114386 1.375512 56 1 0 -1.123557 -0.084607 -2.226430 57 8 0 -1.818970 2.092976 -1.502085 58 1 0 -1.834764 0.503439 1.202358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1882344 0.1310871 0.0997321 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2933.5450653752 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.14D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.28D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998368 -0.049775 0.016188 -0.022854 Ang= -6.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47044800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2482 2389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2753 2706. Error on total polarization charges = 0.02354 SCF Done: E(RB3LYP) = -1267.98972719 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003500095 0.001730761 0.002538119 2 6 -0.001395321 -0.000179974 -0.001866758 3 1 0.000678876 -0.000275194 -0.000158829 4 1 -0.000051079 0.000491306 0.000761720 5 1 -0.000103469 -0.000418677 0.000442905 6 6 -0.002273100 -0.000814835 0.000006481 7 1 0.000376548 0.000163149 -0.000661763 8 1 0.000112628 0.000792036 -0.000200744 9 1 0.000487293 -0.000484294 0.000246901 10 6 -0.001605071 0.000263378 -0.000369051 11 1 0.000733691 -0.000109507 -0.000722089 12 1 0.000391569 0.000027424 0.000180643 13 1 0.000114062 -0.000738902 0.000322725 14 7 -0.002676589 -0.003032297 -0.005099989 15 6 -0.003918913 -0.004004525 -0.004112558 16 6 0.001648432 -0.006290317 0.003515743 17 6 0.000630326 -0.000200252 -0.000693126 18 6 0.000510326 0.002112148 -0.000932073 19 6 -0.000373147 -0.000175592 0.000752074 20 6 -0.000413143 -0.000760215 0.000551647 21 6 -0.000715148 0.000532772 -0.000262136 22 6 0.000227355 0.001052254 -0.000263274 23 1 0.000070596 -0.000165245 -0.000555584 24 1 -0.000173340 0.000073651 -0.000329742 25 1 -0.000111107 -0.000278805 0.000055418 26 1 0.000272035 0.000088386 0.000309265 27 1 0.001200444 -0.000599037 0.000416120 28 7 0.005207980 0.003371494 0.001169002 29 6 -0.004248282 0.004846875 -0.004547789 30 6 0.003739115 -0.008914087 0.000935141 31 6 0.000388086 -0.000176597 -0.000766544 32 6 0.000229510 0.000193224 0.001068084 33 6 0.000292550 0.000993741 -0.000439087 34 6 0.000398695 0.001384539 -0.000723908 35 6 -0.001933546 -0.002566975 -0.000365288 36 1 -0.000597879 -0.000482412 -0.000800433 37 1 -0.000228331 0.000130554 -0.000304920 38 1 0.000171879 0.000129592 -0.000134185 39 1 0.000270339 -0.000042381 0.000159556 40 1 0.000890724 -0.001074243 0.000701673 41 1 0.000973433 -0.000146241 -0.001010095 42 1 -0.003131057 -0.000306448 -0.002909634 43 6 -0.008099316 -0.001447788 0.000717681 44 6 -0.001145593 0.006757959 0.001755565 45 6 0.000576602 0.001574501 0.001501442 46 6 0.000646092 -0.000003539 -0.000661623 47 6 -0.000551110 -0.000355662 -0.000986926 48 6 -0.000242471 -0.000804184 -0.000601951 49 6 -0.000873108 0.002651266 0.001935261 50 1 -0.000382482 0.001060759 -0.000229888 51 1 -0.000249645 -0.000114408 0.000044263 52 1 0.000066543 0.000010375 -0.000274423 53 1 0.000390164 0.000028576 -0.000189882 54 1 0.000714710 0.000236761 0.000057147 55 8 0.007199382 0.000280982 0.006583626 56 1 0.002974892 -0.001805660 0.000727891 57 8 -0.000284920 0.004504293 0.003417663 58 1 -0.000307811 0.001285535 0.000300535 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914087 RMS 0.002032798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026439817 RMS 0.002996294 Search for a local minimum. Step number 2 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.81D-03 DEPred=-2.73D-02 R= 2.87D-01 Trust test= 2.87D-01 RLast= 4.94D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00344 0.00355 0.00405 0.00589 Eigenvalues --- 0.00657 0.00836 0.00846 0.00875 0.00976 Eigenvalues --- 0.01236 0.01344 0.01543 0.01577 0.01606 Eigenvalues --- 0.01737 0.01882 0.02240 0.02245 0.02249 Eigenvalues --- 0.02268 0.02268 0.02273 0.02277 0.02278 Eigenvalues --- 0.02280 0.02292 0.02293 0.02294 0.02295 Eigenvalues --- 0.02295 0.02299 0.02300 0.02300 0.02303 Eigenvalues --- 0.02304 0.02305 0.02305 0.02307 0.02308 Eigenvalues --- 0.02313 0.02364 0.02559 0.03910 0.04572 Eigenvalues --- 0.04859 0.05271 0.05588 0.05594 0.05599 Eigenvalues --- 0.05658 0.05665 0.05666 0.05886 0.06432 Eigenvalues --- 0.06521 0.06865 0.11145 0.13988 0.14925 Eigenvalues --- 0.15348 0.15912 0.15981 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.20032 0.20280 0.21933 0.21996 Eigenvalues --- 0.21996 0.21998 0.21999 0.21999 0.21999 Eigenvalues --- 0.22587 0.23414 0.23427 0.23460 0.24599 Eigenvalues --- 0.24800 0.24882 0.24939 0.24979 0.25000 Eigenvalues --- 0.25000 0.25000 0.27565 0.29211 0.29304 Eigenvalues --- 0.29652 0.30692 0.31398 0.32809 0.33823 Eigenvalues --- 0.34143 0.34418 0.34783 0.34997 0.35053 Eigenvalues --- 0.35071 0.35126 0.35181 0.35189 0.35200 Eigenvalues --- 0.35220 0.35370 0.35864 0.35909 0.35916 Eigenvalues --- 0.35961 0.35967 0.35979 0.35988 0.36004 Eigenvalues --- 0.36008 0.36011 0.36017 0.36025 0.36038 Eigenvalues --- 0.36055 0.36106 0.36645 0.37043 0.40932 Eigenvalues --- 0.43443 0.43521 0.43536 0.43575 0.43581 Eigenvalues --- 0.43670 0.44620 0.47017 0.47686 0.47693 Eigenvalues --- 0.47767 0.47940 0.47994 0.48315 0.48359 Eigenvalues --- 0.48384 0.48448 0.48553 0.48589 0.57286 Eigenvalues --- 0.58367 0.92768 0.95655 RFO step: Lambda=-5.16075780D-03 EMin= 2.29577627D-03 Quartic linear search produced a step of -0.39376. Iteration 1 RMS(Cart)= 0.24689302 RMS(Int)= 0.00600860 Iteration 2 RMS(Cart)= 0.02334132 RMS(Int)= 0.00048283 Iteration 3 RMS(Cart)= 0.00015359 RMS(Int)= 0.00048087 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00048087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90821 -0.00076 -0.00589 0.00716 0.00127 2.90948 R2 2.90835 -0.00077 -0.00533 0.00631 0.00098 2.90932 R3 2.89636 0.00049 -0.00401 0.00692 0.00291 2.89927 R4 2.80016 0.00109 -0.01491 0.02422 0.00931 2.80947 R5 2.06150 0.00056 -0.00319 0.00574 0.00255 2.06405 R6 2.05627 0.00067 -0.00123 0.00298 0.00175 2.05801 R7 2.06259 0.00053 -0.00261 0.00483 0.00222 2.06481 R8 2.06185 0.00068 -0.00194 0.00409 0.00214 2.06400 R9 2.05718 0.00057 -0.00138 0.00304 0.00166 2.05884 R10 2.06167 0.00056 -0.00314 0.00567 0.00253 2.06420 R11 2.06322 0.00077 -0.00295 0.00574 0.00279 2.06601 R12 2.05928 0.00043 -0.00214 0.00394 0.00180 2.06108 R13 2.06326 0.00063 -0.00306 0.00567 0.00261 2.06586 R14 2.53644 -0.00006 -0.00560 0.00859 0.00299 2.53943 R15 1.92035 -0.00107 0.00149 -0.00371 -0.00222 1.91813 R16 2.96359 -0.00790 -0.01383 0.00331 -0.01052 2.95307 R17 2.32030 0.00559 -0.00744 0.01520 0.00776 2.32807 R18 2.89892 -0.00220 -0.01538 0.01861 0.00323 2.90215 R19 2.81279 -0.00057 -0.01836 0.02669 0.00834 2.82113 R20 2.06148 -0.00283 0.00488 -0.01229 -0.00741 2.05407 R21 2.63868 -0.00048 -0.00565 0.00797 0.00231 2.64099 R22 2.63931 0.00004 -0.00545 0.00832 0.00286 2.64217 R23 2.62969 0.00094 -0.00582 0.01008 0.00426 2.63395 R24 2.04298 0.00092 -0.00122 0.00336 0.00214 2.04512 R25 2.62494 0.00111 -0.00412 0.00775 0.00364 2.62858 R26 2.04692 0.00028 -0.00227 0.00387 0.00161 2.04853 R27 2.62808 0.00149 -0.00496 0.00952 0.00456 2.63264 R28 2.04651 0.00030 -0.00232 0.00398 0.00166 2.04817 R29 2.62526 0.00058 -0.00519 0.00868 0.00348 2.62875 R30 2.04696 0.00030 -0.00220 0.00381 0.00161 2.04857 R31 2.04485 0.00038 -0.00107 0.00225 0.00118 2.04603 R32 2.80892 -0.00200 -0.02253 0.03077 0.00824 2.81716 R33 2.59055 -0.01357 -0.01517 0.00852 -0.00665 2.58390 R34 2.87759 -0.00378 -0.01064 0.00865 -0.00198 2.87561 R35 2.06268 -0.00017 0.00308 -0.00490 -0.00182 2.06086 R36 2.05961 -0.00161 0.00240 -0.00639 -0.00399 2.05562 R37 2.63861 0.00108 -0.00537 0.00955 0.00416 2.64277 R38 2.63288 0.00083 -0.00411 0.00733 0.00321 2.63608 R39 2.62654 0.00078 -0.00524 0.00897 0.00373 2.63027 R40 2.04312 0.00130 -0.00164 0.00462 0.00298 2.04611 R41 2.62950 0.00169 -0.00501 0.00979 0.00480 2.63430 R42 2.04700 0.00030 -0.00234 0.00402 0.00168 2.04869 R43 2.62650 0.00117 -0.00431 0.00808 0.00379 2.63030 R44 2.04679 0.00025 -0.00239 0.00401 0.00162 2.04841 R45 2.62754 0.00189 -0.00529 0.01048 0.00519 2.63273 R46 2.04668 0.00037 -0.00237 0.00419 0.00182 2.04850 R47 2.04687 0.00095 -0.00188 0.00441 0.00253 2.04940 R48 2.84532 -0.00170 -0.00799 0.00884 0.00085 2.84617 R49 2.32806 0.00471 -0.00534 0.01144 0.00610 2.33416 R50 2.63630 0.00085 -0.00452 0.00790 0.00338 2.63967 R51 2.63578 0.00051 -0.00437 0.00720 0.00282 2.63861 R52 2.62342 0.00148 -0.00429 0.00843 0.00415 2.62757 R53 2.04529 0.00066 -0.00189 0.00394 0.00205 2.04734 R54 2.62933 0.00139 -0.00502 0.00956 0.00454 2.63387 R55 2.04599 0.00043 -0.00225 0.00411 0.00185 2.04784 R56 2.62785 0.00098 -0.00454 0.00828 0.00374 2.63159 R57 2.04648 0.00027 -0.00225 0.00384 0.00159 2.04807 R58 2.62766 0.00121 -0.00509 0.00927 0.00417 2.63183 R59 2.04654 0.00020 -0.00201 0.00336 0.00135 2.04789 R60 2.04713 0.00017 -0.00163 0.00273 0.00110 2.04823 A1 1.92421 0.00057 -0.00064 0.00431 0.00377 1.92798 A2 1.91586 -0.00021 0.00441 -0.00395 0.00045 1.91631 A3 1.92288 -0.00004 -0.00470 0.00400 -0.00065 1.92222 A4 1.91670 -0.00009 0.00395 -0.00355 0.00039 1.91709 A5 1.92879 -0.00026 -0.00608 0.00421 -0.00183 1.92696 A6 1.85425 0.00001 0.00314 -0.00546 -0.00236 1.85189 A7 1.92068 -0.00091 0.00090 -0.00513 -0.00423 1.91645 A8 1.92982 0.00096 -0.00537 0.01123 0.00587 1.93569 A9 1.92815 0.00037 -0.00134 0.00338 0.00204 1.93019 A10 1.89549 -0.00006 0.00201 -0.00329 -0.00127 1.89422 A11 1.89166 -0.00002 0.00249 -0.00421 -0.00172 1.88994 A12 1.89721 -0.00036 0.00148 -0.00235 -0.00087 1.89634 A13 1.92788 0.00039 -0.00148 0.00339 0.00191 1.92979 A14 1.92922 0.00096 -0.00538 0.01123 0.00586 1.93508 A15 1.92139 -0.00087 0.00091 -0.00475 -0.00384 1.91756 A16 1.89889 -0.00047 0.00170 -0.00354 -0.00184 1.89705 A17 1.89278 -0.00004 0.00245 -0.00421 -0.00176 1.89102 A18 1.89285 0.00002 0.00197 -0.00249 -0.00051 1.89233 A19 1.93450 0.00054 -0.00278 0.00606 0.00328 1.93779 A20 1.92183 -0.00041 0.00090 -0.00349 -0.00259 1.91925 A21 1.93320 0.00057 -0.00268 0.00622 0.00354 1.93674 A22 1.89123 -0.00032 0.00221 -0.00504 -0.00283 1.88839 A23 1.89065 -0.00016 0.00062 -0.00009 0.00053 1.89118 A24 1.89121 -0.00025 0.00191 -0.00407 -0.00216 1.88905 A25 2.22018 0.00020 -0.01018 0.01497 0.00478 2.22496 A26 2.04719 0.00062 0.00026 0.00149 0.00174 2.04893 A27 2.01320 -0.00084 0.00977 -0.01695 -0.00718 2.00601 A28 2.03970 -0.00773 -0.02212 0.01376 -0.00854 2.03116 A29 2.17533 0.00463 0.01000 -0.00355 0.00626 2.18159 A30 2.06815 0.00309 0.01208 -0.01025 0.00165 2.06980 A31 2.01251 0.00140 -0.01233 0.00468 -0.00673 2.00578 A32 1.96952 -0.00538 -0.01399 -0.01119 -0.02413 1.94539 A33 1.79427 0.00117 0.01810 -0.00583 0.01218 1.80645 A34 1.99858 0.00213 -0.01583 0.01279 -0.00234 1.99624 A35 1.83792 -0.00165 0.01473 -0.01143 0.00289 1.84081 A36 1.82091 0.00279 0.01774 0.00905 0.02651 1.84742 A37 2.11796 -0.00124 -0.00312 0.00168 -0.00138 2.11659 A38 2.09988 0.00006 -0.00122 0.00201 0.00086 2.10074 A39 2.06149 0.00113 0.00513 -0.00487 0.00026 2.06175 A40 2.11032 -0.00038 -0.00315 0.00345 0.00029 2.11061 A41 2.09520 0.00065 -0.00137 0.00400 0.00264 2.09784 A42 2.07764 -0.00027 0.00451 -0.00744 -0.00292 2.07472 A43 2.10021 -0.00006 -0.00025 0.00045 0.00020 2.10041 A44 2.08773 -0.00029 0.00015 -0.00143 -0.00128 2.08645 A45 2.09524 0.00035 0.00010 0.00098 0.00108 2.09632 A46 2.08199 -0.00020 0.00189 -0.00285 -0.00095 2.08104 A47 2.10069 0.00009 -0.00073 0.00111 0.00038 2.10107 A48 2.10046 0.00011 -0.00116 0.00176 0.00059 2.10105 A49 2.09858 -0.00005 -0.00060 0.00100 0.00040 2.09897 A50 2.09571 0.00027 0.00025 0.00046 0.00071 2.09641 A51 2.08890 -0.00021 0.00035 -0.00145 -0.00110 2.08780 A52 2.11303 -0.00042 -0.00293 0.00307 0.00012 2.11315 A53 2.09012 0.00036 0.00034 0.00056 0.00091 2.09103 A54 2.08003 0.00006 0.00258 -0.00362 -0.00103 2.07901 A55 1.98456 0.02644 0.03320 0.01433 0.04696 2.03151 A56 2.09502 -0.00514 0.00037 -0.01319 -0.01334 2.08168 A57 2.20361 -0.02130 -0.03431 -0.00129 -0.03613 2.16748 A58 2.09532 -0.01598 -0.05077 0.02552 -0.02527 2.07005 A59 1.91224 0.00437 0.00399 -0.01636 -0.01156 1.90068 A60 1.81981 0.00612 0.02279 0.00536 0.02766 1.84747 A61 1.91147 0.00338 0.00133 -0.01710 -0.01506 1.89641 A62 1.84736 0.00584 0.01950 0.00793 0.02682 1.87418 A63 1.86119 -0.00244 0.00872 -0.00595 0.00347 1.86466 A64 2.10863 0.00268 -0.00710 0.01701 0.00998 2.11862 A65 2.10192 -0.00353 0.00373 -0.01356 -0.00977 2.09215 A66 2.07151 0.00085 0.00380 -0.00312 0.00062 2.07213 A67 2.10578 -0.00045 -0.00199 0.00162 -0.00044 2.10534 A68 2.09071 0.00054 -0.00138 0.00360 0.00225 2.09295 A69 2.08666 -0.00009 0.00338 -0.00525 -0.00184 2.08483 A70 2.09737 0.00015 -0.00048 0.00112 0.00062 2.09798 A71 2.09041 -0.00015 -0.00020 -0.00024 -0.00042 2.08999 A72 2.09537 0.00001 0.00069 -0.00087 -0.00017 2.09519 A73 2.08651 0.00011 0.00166 -0.00192 -0.00028 2.08624 A74 2.09827 -0.00004 -0.00076 0.00094 0.00017 2.09844 A75 2.09838 -0.00006 -0.00089 0.00103 0.00013 2.09851 A76 2.09667 -0.00018 -0.00011 -0.00010 -0.00023 2.09644 A77 2.09589 0.00024 0.00039 0.00014 0.00054 2.09643 A78 2.09060 -0.00006 -0.00027 -0.00005 -0.00031 2.09028 A79 2.10804 -0.00045 -0.00280 0.00300 0.00014 2.10818 A80 2.08628 0.00033 0.00162 -0.00139 0.00026 2.08654 A81 2.08884 0.00012 0.00117 -0.00157 -0.00037 2.08847 A82 2.12771 -0.01671 -0.03609 0.01721 -0.02341 2.10430 A83 2.11986 0.00263 0.01233 -0.00694 0.00090 2.12076 A84 2.03185 0.01444 0.02524 0.00188 0.02255 2.05440 A85 2.08137 -0.00024 -0.00078 0.00240 0.00148 2.08285 A86 2.10930 -0.00047 0.00116 -0.00097 0.00004 2.10934 A87 2.08563 0.00081 0.00117 0.00148 0.00244 2.08806 A88 2.09794 -0.00045 -0.00065 -0.00052 -0.00120 2.09674 A89 2.08760 0.00051 -0.00107 0.00323 0.00217 2.08977 A90 2.09763 -0.00006 0.00169 -0.00266 -0.00095 2.09667 A91 2.09675 -0.00004 -0.00037 0.00065 0.00025 2.09700 A92 2.09012 -0.00003 0.00021 -0.00054 -0.00031 2.08981 A93 2.09631 0.00007 0.00016 -0.00012 0.00006 2.09637 A94 2.09193 -0.00006 0.00069 -0.00076 -0.00012 2.09181 A95 2.09644 -0.00005 -0.00031 0.00008 -0.00022 2.09622 A96 2.09476 0.00011 -0.00038 0.00077 0.00040 2.09515 A97 2.09613 0.00022 0.00015 0.00041 0.00051 2.09664 A98 2.09662 0.00005 -0.00025 0.00063 0.00040 2.09703 A99 2.09041 -0.00027 0.00010 -0.00102 -0.00090 2.08951 A100 2.09720 -0.00042 -0.00096 -0.00021 -0.00122 2.09597 A101 2.09628 0.00058 -0.00069 0.00302 0.00236 2.09865 A102 2.08960 -0.00016 0.00165 -0.00287 -0.00120 2.08840 D1 -1.01397 -0.00021 -0.00436 0.00013 -0.00423 -1.01820 D2 1.08003 -0.00026 -0.00470 -0.00010 -0.00480 1.07523 D3 -3.10216 0.00016 -0.00717 0.00648 -0.00069 -3.10285 D4 1.09971 -0.00010 0.00306 -0.00408 -0.00102 1.09869 D5 -3.08947 -0.00015 0.00273 -0.00431 -0.00159 -3.09106 D6 -0.98847 0.00027 0.00025 0.00227 0.00252 -0.98595 D7 3.13578 -0.00023 0.00670 -0.01071 -0.00400 3.13178 D8 -1.05340 -0.00028 0.00636 -0.01094 -0.00458 -1.05798 D9 1.04760 0.00014 0.00389 -0.00436 -0.00046 1.04714 D10 -3.13926 -0.00027 0.00784 -0.00974 -0.00189 -3.14116 D11 -1.03673 0.00002 0.00553 -0.00462 0.00092 -1.03582 D12 1.05406 0.00009 0.00515 -0.00362 0.00153 1.05559 D13 1.03074 -0.00032 0.00014 -0.00529 -0.00514 1.02560 D14 3.13327 -0.00003 -0.00216 -0.00017 -0.00233 3.13094 D15 -1.05912 0.00004 -0.00255 0.00083 -0.00172 -1.06084 D16 -1.00932 -0.00012 -0.00242 0.00101 -0.00142 -1.01074 D17 1.09321 0.00017 -0.00473 0.00613 0.00140 1.09460 D18 -3.09919 0.00024 -0.00511 0.00713 0.00201 -3.09717 D19 3.12389 0.00011 -0.00387 0.00587 0.00200 3.12589 D20 -1.06685 -0.00021 -0.00233 0.00120 -0.00112 -1.06797 D21 1.02473 -0.00042 -0.00109 -0.00215 -0.00323 1.02150 D22 -1.04109 0.00062 0.00081 0.00641 0.00722 -1.03387 D23 1.05135 0.00030 0.00236 0.00175 0.00410 1.05545 D24 -3.14026 0.00009 0.00360 -0.00160 0.00199 -3.13826 D25 1.04515 0.00026 -0.00247 0.00635 0.00388 1.04903 D26 3.13758 -0.00005 -0.00092 0.00169 0.00077 3.13835 D27 -1.05402 -0.00027 0.00032 -0.00166 -0.00134 -1.05536 D28 1.05625 0.00048 -0.00450 0.01166 0.00714 1.06339 D29 -2.16714 0.00020 -0.00615 0.00326 -0.00294 -2.17009 D30 -1.07447 -0.00003 0.00329 0.00072 0.00406 -1.07041 D31 1.98532 -0.00031 0.00163 -0.00768 -0.00602 1.97929 D32 3.13039 0.00021 0.00003 0.00592 0.00596 3.13636 D33 -0.09301 -0.00006 -0.00162 -0.00248 -0.00412 -0.09712 D34 3.13313 -0.00041 -0.00994 -0.01594 -0.02589 3.10724 D35 -0.00675 0.00040 -0.00458 0.01589 0.01137 0.00462 D36 0.07197 -0.00020 -0.00791 -0.00839 -0.01636 0.05561 D37 -3.06790 0.00061 -0.00255 0.02344 0.02089 -3.04701 D38 1.06046 0.00141 -0.02507 0.10326 0.07810 1.13857 D39 -1.28179 0.00244 0.02220 0.09083 0.11306 -1.16873 D40 3.05031 0.00079 -0.00213 0.08812 0.08597 3.13628 D41 -2.08274 0.00065 -0.03008 0.07347 0.04335 -2.03938 D42 1.85819 0.00169 0.01718 0.06104 0.07831 1.93650 D43 -0.09289 0.00004 -0.00714 0.05833 0.05122 -0.04167 D44 0.33892 0.00177 0.01932 -0.01526 0.00429 0.34321 D45 -2.89863 0.00118 0.03108 -0.03019 0.00119 -2.89744 D46 2.66789 -0.00271 -0.02775 -0.01363 -0.04169 2.62620 D47 -0.56966 -0.00330 -0.01598 -0.02856 -0.04479 -0.61445 D48 -1.62554 0.00070 -0.00554 -0.00336 -0.00892 -1.63446 D49 1.42009 0.00011 0.00623 -0.01829 -0.01202 1.40808 D50 -1.68735 -0.00245 -0.00794 -0.06960 -0.07759 -1.76494 D51 1.45074 -0.00337 -0.03222 -0.11455 -0.14700 1.30375 D52 2.24697 -0.00111 0.03702 -0.07820 -0.04083 2.20614 D53 -0.89812 -0.00204 0.01274 -0.12314 -0.11024 -1.00836 D54 0.24725 -0.00189 0.01654 -0.07631 -0.05979 0.18746 D55 -2.89784 -0.00281 -0.00774 -0.12125 -0.12920 -3.02705 D56 3.08324 -0.00090 0.00833 -0.02059 -0.01227 3.07097 D57 -0.05052 -0.00100 0.00904 -0.02275 -0.01372 -0.06424 D58 0.03556 -0.00026 -0.00296 -0.00634 -0.00927 0.02629 D59 -3.09820 -0.00037 -0.00225 -0.00850 -0.01073 -3.10893 D60 -3.08901 0.00101 -0.00859 0.02167 0.01313 -3.07589 D61 0.05547 0.00078 -0.00763 0.01669 0.00910 0.06457 D62 -0.04032 0.00031 0.00250 0.00756 0.01003 -0.03029 D63 3.10416 0.00008 0.00346 0.00258 0.00601 3.11017 D64 -0.00691 0.00009 0.00128 0.00168 0.00296 -0.00396 D65 3.13434 0.00004 0.00100 0.00083 0.00184 3.13618 D66 3.12693 0.00019 0.00054 0.00387 0.00442 3.13135 D67 -0.01500 0.00015 0.00027 0.00302 0.00330 -0.01171 D68 -0.01788 0.00009 0.00103 0.00184 0.00286 -0.01501 D69 3.13310 -0.00003 -0.00004 -0.00056 -0.00060 3.13251 D70 3.12406 0.00013 0.00130 0.00269 0.00399 3.12805 D71 -0.00815 0.00002 0.00023 0.00030 0.00053 -0.00762 D72 0.01320 -0.00004 -0.00149 -0.00063 -0.00212 0.01108 D73 -3.12510 -0.00009 -0.00140 -0.00175 -0.00315 -3.12824 D74 -3.13777 0.00007 -0.00042 0.00176 0.00134 -3.13644 D75 0.00711 0.00003 -0.00033 0.00064 0.00031 0.00742 D76 0.01639 -0.00018 -0.00037 -0.00409 -0.00446 0.01193 D77 -3.12807 0.00004 -0.00133 0.00087 -0.00046 -3.12854 D78 -3.12848 -0.00014 -0.00047 -0.00297 -0.00344 -3.13192 D79 0.01024 0.00009 -0.00143 0.00199 0.00056 0.01080 D80 2.02704 0.00238 0.02589 0.02746 0.05347 2.08051 D81 -2.02262 -0.00267 -0.00926 0.00886 -0.00050 -2.02312 D82 -0.03603 -0.00050 0.01515 -0.00240 0.01219 -0.02384 D83 -1.11079 0.00333 0.05038 0.07574 0.12660 -0.98419 D84 1.12273 -0.00172 0.01523 0.05714 0.07263 1.19537 D85 3.10932 0.00044 0.03964 0.04589 0.08533 -3.08854 D86 2.95573 0.00246 0.04780 0.08468 0.13158 3.08732 D87 -0.08936 -0.00296 0.01091 -0.07067 -0.05969 -0.14905 D88 -0.18983 0.00151 0.02300 0.03367 0.05660 -0.13324 D89 3.04826 -0.00390 -0.01389 -0.12168 -0.13468 2.91358 D90 -0.85817 -0.00254 -0.01498 -0.03494 -0.05018 -0.90836 D91 2.33483 -0.00263 -0.03275 -0.04222 -0.07530 2.25953 D92 -3.09205 0.00205 0.01865 -0.01668 0.00206 -3.08999 D93 0.10095 0.00196 0.00089 -0.02395 -0.02306 0.07789 D94 1.19085 0.00025 -0.00309 -0.00576 -0.00856 1.18228 D95 -1.89933 0.00016 -0.02086 -0.01304 -0.03368 -1.93302 D96 -3.12400 0.00083 -0.01382 0.01415 0.00009 -3.12391 D97 0.00814 0.00066 -0.01285 0.01000 -0.00303 0.00510 D98 -0.03294 0.00079 0.00364 0.02098 0.02462 -0.00832 D99 3.09920 0.00062 0.00462 0.01683 0.02150 3.12069 D100 3.11625 -0.00066 0.01495 -0.01351 0.00114 3.11739 D101 -0.03293 -0.00040 0.01357 -0.00681 0.00652 -0.02641 D102 0.02499 -0.00080 -0.00241 -0.02124 -0.02360 0.00139 D103 -3.12419 -0.00054 -0.00379 -0.01453 -0.01822 3.14078 D104 0.01579 -0.00028 -0.00247 -0.00742 -0.00994 0.00585 D105 -3.13519 -0.00021 -0.00084 -0.00547 -0.00631 -3.14150 D106 -3.11637 -0.00011 -0.00343 -0.00333 -0.00685 -3.12322 D107 0.01583 -0.00004 -0.00180 -0.00138 -0.00322 0.01261 D108 0.00986 -0.00025 -0.00007 -0.00617 -0.00621 0.00365 D109 -3.13986 0.00004 0.00061 0.00109 0.00173 -3.13814 D110 -3.12232 -0.00032 -0.00170 -0.00813 -0.00985 -3.13217 D111 0.01115 -0.00003 -0.00102 -0.00087 -0.00192 0.00923 D112 -0.01778 0.00024 0.00129 0.00594 0.00726 -0.01053 D113 3.13191 0.00027 0.00053 0.00701 0.00751 3.13942 D114 3.13194 -0.00005 0.00062 -0.00132 -0.00068 3.13126 D115 -0.00155 -0.00002 -0.00015 -0.00025 -0.00043 -0.00198 D116 0.00017 0.00030 -0.00002 0.00794 0.00787 0.00804 D117 -3.13382 0.00004 0.00136 0.00122 0.00248 -3.13134 D118 3.13369 0.00027 0.00075 0.00688 0.00762 3.14131 D119 -0.00031 0.00001 0.00212 0.00016 0.00223 0.00192 D120 2.07017 -0.00192 -0.04706 -0.07586 -0.12323 1.94693 D121 -1.19792 -0.00091 -0.02991 -0.04910 -0.07932 -1.27724 D122 -1.16333 0.00273 -0.01195 0.07156 0.05992 -1.10340 D123 1.85178 0.00373 0.00521 0.09832 0.10383 1.95561 D124 3.05920 -0.00012 0.01628 -0.00025 0.01607 3.07527 D125 -0.08933 0.00018 0.01266 0.00753 0.02022 -0.06911 D126 0.04236 -0.00102 -0.00064 -0.02646 -0.02712 0.01524 D127 -3.10617 -0.00071 -0.00426 -0.01868 -0.02298 -3.12914 D128 -3.05163 0.00029 -0.01496 0.00379 -0.01114 -3.06277 D129 0.07385 0.00013 -0.01447 -0.00039 -0.01483 0.05902 D130 -0.03683 0.00122 0.00214 0.03068 0.03283 -0.00400 D131 3.08865 0.00106 0.00264 0.02650 0.02915 3.11779 D132 -0.01806 0.00021 -0.00081 0.00635 0.00553 -0.01253 D133 3.12666 0.00029 -0.00066 0.00751 0.00683 3.13349 D134 3.13051 -0.00009 0.00285 -0.00150 0.00136 3.13187 D135 -0.00796 -0.00002 0.00300 -0.00034 0.00266 -0.00530 D136 -0.01204 0.00042 0.00081 0.00975 0.01055 -0.00149 D137 3.14133 0.00007 0.00046 0.00106 0.00152 -3.14034 D138 3.12642 0.00034 0.00066 0.00859 0.00924 3.13566 D139 -0.00340 -0.00001 0.00031 -0.00009 0.00022 -0.00318 D140 0.01755 -0.00021 0.00069 -0.00550 -0.00481 0.01274 D141 -3.11773 -0.00042 -0.00129 -0.01024 -0.01152 -3.12925 D142 -3.13580 0.00014 0.00104 0.00317 0.00421 -3.13160 D143 0.01210 -0.00007 -0.00094 -0.00157 -0.00251 0.00960 D144 0.00701 -0.00063 -0.00218 -0.01484 -0.01699 -0.00998 D145 -3.11853 -0.00047 -0.00266 -0.01073 -0.01336 -3.13189 D146 -3.14087 -0.00042 -0.00021 -0.01010 -0.01030 3.13201 D147 0.01677 -0.00026 -0.00068 -0.00600 -0.00667 0.01010 Item Value Threshold Converged? Maximum Force 0.026440 0.000450 NO RMS Force 0.002996 0.000300 NO Maximum Displacement 1.030150 0.001800 NO RMS Displacement 0.261451 0.001200 NO Predicted change in Energy=-3.424871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135754 2.757467 1.169619 2 6 0 -3.505167 3.280661 0.699056 3 1 0 -3.722770 4.235363 1.182991 4 1 0 -3.514574 3.429374 -0.379756 5 1 0 -4.297008 2.574957 0.961456 6 6 0 -1.029743 3.778949 0.847867 7 1 0 -0.057351 3.409258 1.180621 8 1 0 -0.981290 3.974249 -0.222883 9 1 0 -1.233616 4.721055 1.361723 10 6 0 -2.173120 2.488736 2.679667 11 1 0 -1.213957 2.100806 3.032926 12 1 0 -2.385321 3.413622 3.217377 13 1 0 -2.951083 1.762149 2.928564 14 7 0 -1.838144 1.451029 0.525453 15 6 0 -1.714529 1.196382 -0.788203 16 6 0 -1.349330 -0.271811 -1.179434 17 6 0 -2.419898 -1.318236 -0.836777 18 6 0 -3.748370 -0.949103 -0.608634 19 6 0 -4.730333 -1.911673 -0.380696 20 6 0 -4.402765 -3.263539 -0.381264 21 6 0 -3.086025 -3.644461 -0.630089 22 6 0 -2.109460 -2.681284 -0.861805 23 1 0 -1.094445 -2.998445 -1.065325 24 1 0 -2.817382 -4.694582 -0.646199 25 1 0 -5.164247 -4.012173 -0.195754 26 1 0 -5.752958 -1.599975 -0.201201 27 1 0 -4.031428 0.095447 -0.612458 28 7 0 0.028551 -0.630147 -0.730304 29 6 0 1.094038 -0.600691 -1.772553 30 6 0 2.265912 0.352650 -1.589685 31 6 0 2.065272 1.712684 -1.333102 32 6 0 3.148722 2.574528 -1.189280 33 6 0 4.450587 2.090195 -1.306902 34 6 0 4.658855 0.740024 -1.573413 35 6 0 3.572395 -0.121526 -1.708670 36 1 0 3.743447 -1.173957 -1.906819 37 1 0 5.667182 0.353659 -1.668774 38 1 0 5.294731 2.760394 -1.191797 39 1 0 2.976744 3.626300 -0.990505 40 1 0 1.059034 2.105059 -1.256382 41 1 0 1.483508 -1.610255 -1.908231 42 1 0 0.595080 -0.328188 -2.699948 43 6 0 0.257087 -0.875138 0.595354 44 6 0 1.619487 -1.306756 1.070744 45 6 0 2.377509 -0.436088 1.857218 46 6 0 3.602678 -0.846705 2.370743 47 6 0 4.072797 -2.133737 2.115461 48 6 0 3.311678 -3.009726 1.345644 49 6 0 2.090383 -2.596866 0.818752 50 1 0 1.499990 -3.287870 0.228208 51 1 0 3.667222 -4.015281 1.153702 52 1 0 5.027322 -2.453425 2.517062 53 1 0 4.188937 -0.163400 2.973848 54 1 0 2.008199 0.561355 2.063346 55 8 0 -0.607245 -0.657441 1.450469 56 1 0 -1.309445 -0.242658 -2.265280 57 8 0 -1.828361 2.034304 -1.684112 58 1 0 -1.629970 0.666470 1.134892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2043547 0.1285456 0.1029293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2960.4502813063 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.18D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.69D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997027 0.063658 -0.011680 0.041808 Ang= 8.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46854912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3870 1265. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2779 1358. Error on total polarization charges = 0.02333 SCF Done: E(RB3LYP) = -1267.99056202 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001653074 0.002932121 0.002151296 2 6 0.000044493 -0.000252982 -0.001531806 3 1 -0.000001863 -0.000196906 0.000053807 4 1 0.000061410 0.000231415 0.000048131 5 1 0.000150568 0.000162813 -0.000118292 6 6 -0.000910335 -0.001032812 0.000474333 7 1 0.000150574 -0.000055867 0.000057474 8 1 -0.000113178 0.000004521 -0.000111681 9 1 0.000020053 -0.000117015 -0.000131927 10 6 -0.000821107 0.000245778 -0.000294486 11 1 0.000293678 0.000018975 0.000444065 12 1 0.000091013 -0.000022866 0.000099482 13 1 0.000266518 0.000219481 -0.000013514 14 7 0.002315234 0.004017017 0.009078120 15 6 0.003225449 -0.000843240 -0.003595255 16 6 0.004165788 -0.007419848 0.000496784 17 6 -0.000188462 -0.000645642 -0.001190694 18 6 -0.000157881 0.001013507 -0.000652482 19 6 -0.000181882 0.000611824 -0.000462452 20 6 0.000202585 0.000646098 -0.000388549 21 6 0.000282312 -0.000181040 0.000665723 22 6 0.000802366 0.000743320 -0.000087829 23 1 0.000176919 -0.000137886 -0.000487542 24 1 0.000262148 0.000178794 0.000119121 25 1 0.000157786 0.000320289 -0.000104428 26 1 0.000099322 0.000260861 -0.000287286 27 1 0.000684386 -0.000335877 -0.000202387 28 7 0.000914090 -0.000218912 0.000810883 29 6 -0.003097252 -0.000200085 -0.005508640 30 6 0.004400508 -0.006061947 0.000928055 31 6 -0.001106644 0.001300956 -0.000692619 32 6 -0.000732270 -0.000122477 0.000096990 33 6 -0.000521017 -0.000452552 0.000270710 34 6 0.000104750 0.000285567 0.000549760 35 6 -0.000497917 0.000416152 0.000685167 36 1 0.000372188 -0.000223886 -0.000139388 37 1 0.000030476 -0.000221809 0.000258181 38 1 -0.000264823 -0.000151313 0.000238820 39 1 -0.000312597 -0.000140028 -0.000116042 40 1 0.000380371 -0.000782917 0.000408437 41 1 -0.000596924 0.000281799 0.000013672 42 1 -0.001806408 -0.001456147 0.000709748 43 6 0.010163255 0.011418959 0.000307383 44 6 -0.007224916 0.002111522 0.000599129 45 6 -0.000077686 -0.001352711 0.000825324 46 6 -0.000691363 -0.000216610 0.000398434 47 6 -0.000531367 -0.000056976 0.000664535 48 6 0.000634515 0.000148284 -0.000017340 49 6 0.000713226 0.000584343 -0.000054967 50 1 0.000098345 0.000562614 -0.000046956 51 1 0.000235164 -0.000029894 0.000164281 52 1 0.000054747 -0.000152195 0.000329687 53 1 -0.000259592 0.000118734 0.000207036 54 1 -0.000207633 -0.000018399 -0.000229055 55 8 -0.008968899 -0.009153431 -0.006953943 56 1 0.001421747 0.001980066 -0.001323368 57 8 -0.001085793 0.001665730 0.003461485 58 1 -0.000965100 -0.000227271 -0.000873128 ------------------------------------------------------------------- Cartesian Forces: Max 0.011418959 RMS 0.002245193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024441537 RMS 0.003483859 Search for a local minimum. Step number 3 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.35D-04 DEPred=-3.42D-03 R= 2.44D-01 Trust test= 2.44D-01 RLast= 4.93D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00344 0.00355 0.00405 0.00587 Eigenvalues --- 0.00644 0.00836 0.00875 0.00926 0.01079 Eigenvalues --- 0.01251 0.01366 0.01540 0.01582 0.01609 Eigenvalues --- 0.01763 0.02036 0.02220 0.02244 0.02247 Eigenvalues --- 0.02268 0.02268 0.02273 0.02277 0.02278 Eigenvalues --- 0.02280 0.02291 0.02293 0.02294 0.02295 Eigenvalues --- 0.02295 0.02299 0.02300 0.02300 0.02303 Eigenvalues --- 0.02304 0.02305 0.02305 0.02307 0.02308 Eigenvalues --- 0.02313 0.02558 0.03124 0.04164 0.04630 Eigenvalues --- 0.05266 0.05538 0.05553 0.05555 0.05667 Eigenvalues --- 0.05674 0.05681 0.05723 0.05920 0.06328 Eigenvalues --- 0.06535 0.07219 0.10940 0.13824 0.14935 Eigenvalues --- 0.15275 0.15357 0.15978 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.19578 0.20316 0.21142 0.21998 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22003 Eigenvalues --- 0.22252 0.23079 0.23459 0.23461 0.23650 Eigenvalues --- 0.24874 0.24914 0.24935 0.24967 0.24984 Eigenvalues --- 0.24988 0.27386 0.28109 0.29279 0.29470 Eigenvalues --- 0.29806 0.31338 0.32000 0.33034 0.34001 Eigenvalues --- 0.34199 0.34444 0.34989 0.35052 0.35065 Eigenvalues --- 0.35087 0.35181 0.35187 0.35196 0.35219 Eigenvalues --- 0.35227 0.35861 0.35885 0.35915 0.35959 Eigenvalues --- 0.35962 0.35974 0.35982 0.35995 0.36005 Eigenvalues --- 0.36008 0.36011 0.36017 0.36033 0.36049 Eigenvalues --- 0.36100 0.36440 0.36901 0.38674 0.43438 Eigenvalues --- 0.43486 0.43532 0.43563 0.43588 0.43604 Eigenvalues --- 0.44093 0.44874 0.47686 0.47692 0.47766 Eigenvalues --- 0.47939 0.47989 0.48305 0.48348 0.48359 Eigenvalues --- 0.48440 0.48553 0.48586 0.54104 0.56743 Eigenvalues --- 0.62731 0.90860 0.94882 RFO step: Lambda=-7.08783938D-03 EMin= 2.44000933D-03 Quartic linear search produced a step of -0.42260. Iteration 1 RMS(Cart)= 0.18494308 RMS(Int)= 0.00533906 Iteration 2 RMS(Cart)= 0.01625960 RMS(Int)= 0.00032135 Iteration 3 RMS(Cart)= 0.00013640 RMS(Int)= 0.00031787 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90948 -0.00154 -0.00054 0.00117 0.00063 2.91010 R2 2.90932 -0.00149 -0.00041 0.00071 0.00029 2.90962 R3 2.89927 -0.00054 -0.00123 0.00413 0.00290 2.90217 R4 2.80947 -0.00197 -0.00394 0.01349 0.00955 2.81903 R5 2.06405 0.00003 -0.00108 0.00411 0.00303 2.06707 R6 2.05801 0.00017 -0.00074 0.00276 0.00202 2.06003 R7 2.06481 -0.00024 -0.00094 0.00323 0.00230 2.06710 R8 2.06400 -0.00006 -0.00091 0.00318 0.00227 2.06627 R9 2.05884 0.00000 -0.00070 0.00249 0.00179 2.06063 R10 2.06420 -0.00001 -0.00107 0.00402 0.00296 2.06715 R11 2.06601 -0.00044 -0.00118 0.00383 0.00265 2.06866 R12 2.06108 0.00012 -0.00076 0.00298 0.00222 2.06330 R13 2.06586 -0.00032 -0.00110 0.00377 0.00266 2.06853 R14 2.53943 -0.00676 -0.00126 0.00035 -0.00091 2.53851 R15 1.91813 0.00101 0.00094 -0.00229 -0.00136 1.91677 R16 2.95307 0.00585 0.00445 -0.00150 0.00295 2.95602 R17 2.32807 0.00323 -0.00328 0.01255 0.00927 2.33733 R18 2.90215 -0.00394 -0.00137 0.00321 0.00185 2.90400 R19 2.82113 0.00403 -0.00352 0.01954 0.01602 2.83715 R20 2.05407 0.00032 0.00313 -0.01043 -0.00730 2.04677 R21 2.64099 -0.00205 -0.00098 0.00248 0.00152 2.64251 R22 2.64217 -0.00141 -0.00121 0.00371 0.00252 2.64469 R23 2.63395 -0.00127 -0.00180 0.00567 0.00387 2.63781 R24 2.04512 0.00031 -0.00091 0.00340 0.00249 2.04761 R25 2.62858 -0.00040 -0.00154 0.00521 0.00365 2.63223 R26 2.04853 -0.00035 -0.00068 0.00225 0.00157 2.05010 R27 2.63264 -0.00079 -0.00193 0.00627 0.00433 2.63697 R28 2.04817 -0.00037 -0.00070 0.00230 0.00160 2.04977 R29 2.62875 -0.00076 -0.00147 0.00498 0.00351 2.63226 R30 2.04857 -0.00032 -0.00068 0.00226 0.00158 2.05015 R31 2.04603 0.00030 -0.00050 0.00211 0.00161 2.04764 R32 2.81716 -0.00482 -0.00348 0.01091 0.00743 2.82459 R33 2.58390 -0.00322 0.00281 -0.00787 -0.00506 2.57884 R34 2.87561 -0.00347 0.00084 -0.00415 -0.00331 2.87230 R35 2.06086 0.00042 0.00077 -0.00263 -0.00186 2.05900 R36 2.05562 0.00041 0.00169 -0.00529 -0.00360 2.05201 R37 2.64277 -0.00149 -0.00176 0.00527 0.00352 2.64629 R38 2.63608 -0.00098 -0.00135 0.00422 0.00287 2.63895 R39 2.63027 -0.00133 -0.00157 0.00481 0.00324 2.63350 R40 2.04611 0.00074 -0.00126 0.00506 0.00380 2.04991 R41 2.63430 -0.00065 -0.00203 0.00669 0.00465 2.63895 R42 2.04869 -0.00035 -0.00071 0.00235 0.00164 2.05033 R43 2.63030 -0.00076 -0.00160 0.00517 0.00356 2.63386 R44 2.04841 -0.00038 -0.00068 0.00226 0.00158 2.04999 R45 2.63273 -0.00087 -0.00219 0.00712 0.00492 2.63766 R46 2.04850 -0.00032 -0.00077 0.00257 0.00180 2.05030 R47 2.04940 -0.00022 -0.00107 0.00348 0.00241 2.05181 R48 2.84617 -0.00298 -0.00036 -0.00044 -0.00080 2.84537 R49 2.33416 0.00032 -0.00258 0.00887 0.00629 2.34046 R50 2.63967 -0.00153 -0.00143 0.00409 0.00264 2.64231 R51 2.63861 -0.00109 -0.00119 0.00371 0.00249 2.64110 R52 2.62757 -0.00096 -0.00175 0.00548 0.00372 2.63129 R53 2.04734 -0.00030 -0.00087 0.00278 0.00191 2.04925 R54 2.63387 -0.00059 -0.00192 0.00640 0.00450 2.63837 R55 2.04784 -0.00031 -0.00078 0.00260 0.00182 2.04966 R56 2.63159 -0.00119 -0.00158 0.00476 0.00320 2.63479 R57 2.04807 -0.00033 -0.00067 0.00223 0.00156 2.04963 R58 2.63183 -0.00083 -0.00176 0.00578 0.00401 2.63584 R59 2.04789 -0.00028 -0.00057 0.00193 0.00135 2.04924 R60 2.04823 -0.00019 -0.00047 0.00161 0.00114 2.04938 A1 1.92798 0.00014 -0.00159 0.00607 0.00445 1.93243 A2 1.91631 -0.00019 -0.00019 -0.00449 -0.00467 1.91164 A3 1.92222 0.00010 0.00028 0.00399 0.00423 1.92646 A4 1.91709 -0.00003 -0.00017 -0.00375 -0.00390 1.91318 A5 1.92696 -0.00011 0.00077 0.00273 0.00347 1.93043 A6 1.85189 0.00010 0.00100 -0.00508 -0.00407 1.84782 A7 1.91645 0.00008 0.00179 -0.00619 -0.00440 1.91205 A8 1.93569 -0.00002 -0.00248 0.01027 0.00779 1.94347 A9 1.93019 -0.00008 -0.00086 0.00292 0.00204 1.93223 A10 1.89422 -0.00001 0.00054 -0.00233 -0.00179 1.89243 A11 1.88994 -0.00008 0.00073 -0.00453 -0.00381 1.88613 A12 1.89634 0.00010 0.00037 -0.00052 -0.00018 1.89617 A13 1.92979 0.00003 -0.00081 0.00293 0.00211 1.93191 A14 1.93508 0.00001 -0.00248 0.01038 0.00789 1.94298 A15 1.91756 -0.00007 0.00162 -0.00594 -0.00431 1.91324 A16 1.89705 -0.00001 0.00078 -0.00235 -0.00159 1.89546 A17 1.89102 -0.00009 0.00075 -0.00466 -0.00392 1.88710 A18 1.89233 0.00013 0.00022 -0.00073 -0.00050 1.89183 A19 1.93779 0.00016 -0.00139 0.00611 0.00471 1.94249 A20 1.91925 -0.00013 0.00109 -0.00481 -0.00371 1.91554 A21 1.93674 0.00009 -0.00150 0.00629 0.00478 1.94153 A22 1.88839 -0.00009 0.00120 -0.00556 -0.00436 1.88404 A23 1.89118 0.00003 -0.00023 0.00192 0.00167 1.89285 A24 1.88905 -0.00006 0.00091 -0.00441 -0.00349 1.88556 A25 2.22496 -0.00448 -0.00202 0.00155 -0.00047 2.22449 A26 2.04893 0.00304 -0.00074 0.00851 0.00777 2.05670 A27 2.00601 0.00143 0.00304 -0.01075 -0.00772 1.99830 A28 2.03116 0.01776 0.00361 0.02368 0.02717 2.05833 A29 2.18159 -0.00777 -0.00265 -0.00648 -0.00924 2.17235 A30 2.06980 -0.00988 -0.00070 -0.01648 -0.01730 2.05250 A31 2.00578 -0.00138 0.00284 0.01852 0.01969 2.02547 A32 1.94539 0.01856 0.01020 0.03380 0.04277 1.98816 A33 1.80645 -0.00957 -0.00515 -0.04849 -0.05301 1.75343 A34 1.99624 -0.00954 0.00099 0.01189 0.01106 2.00730 A35 1.84081 0.00559 -0.00122 -0.01386 -0.01485 1.82596 A36 1.84742 -0.00525 -0.01120 -0.01648 -0.02696 1.82046 A37 2.11659 -0.00108 0.00058 -0.00329 -0.00285 2.11374 A38 2.10074 -0.00066 -0.00036 -0.00028 -0.00079 2.09995 A39 2.06175 0.00174 -0.00011 0.00105 0.00088 2.06263 A40 2.11061 -0.00082 -0.00012 0.00006 -0.00003 2.11058 A41 2.09784 0.00038 -0.00112 0.00469 0.00355 2.10139 A42 2.07472 0.00044 0.00123 -0.00472 -0.00351 2.07121 A43 2.10041 -0.00004 -0.00008 0.00030 0.00022 2.10063 A44 2.08645 -0.00018 0.00054 -0.00219 -0.00165 2.08480 A45 2.09632 0.00022 -0.00046 0.00189 0.00143 2.09775 A46 2.08104 0.00028 0.00040 -0.00129 -0.00090 2.08014 A47 2.10107 -0.00011 -0.00016 0.00050 0.00034 2.10142 A48 2.10105 -0.00017 -0.00025 0.00081 0.00057 2.10162 A49 2.09897 -0.00022 -0.00017 0.00048 0.00031 2.09929 A50 2.09641 0.00022 -0.00030 0.00122 0.00092 2.09734 A51 2.08780 0.00000 0.00046 -0.00170 -0.00124 2.08656 A52 2.11315 -0.00092 -0.00005 -0.00031 -0.00032 2.11282 A53 2.09103 0.00048 -0.00038 0.00190 0.00150 2.09253 A54 2.07901 0.00044 0.00043 -0.00160 -0.00119 2.07782 A55 2.03151 -0.00705 -0.01984 0.04138 0.02144 2.05295 A56 2.08168 0.02444 0.00564 0.02238 0.02791 2.10959 A57 2.16748 -0.01715 0.01527 -0.06213 -0.04702 2.12046 A58 2.07005 -0.00891 0.01068 -0.03036 -0.01951 2.05054 A59 1.90068 0.00310 0.00489 -0.00443 0.00069 1.90137 A60 1.84747 0.00097 -0.01169 0.02175 0.01008 1.85755 A61 1.89641 0.00326 0.00636 -0.00634 0.00022 1.89663 A62 1.87418 0.00349 -0.01133 0.03063 0.01927 1.89345 A63 1.86466 -0.00148 -0.00147 -0.00841 -0.00996 1.85470 A64 2.11862 -0.00060 -0.00422 0.01369 0.00941 2.12803 A65 2.09215 -0.00026 0.00413 -0.01458 -0.01050 2.08165 A66 2.07213 0.00084 -0.00026 0.00059 0.00031 2.07244 A67 2.10534 -0.00033 0.00019 -0.00054 -0.00034 2.10499 A68 2.09295 0.00012 -0.00095 0.00375 0.00280 2.09575 A69 2.08483 0.00021 0.00078 -0.00325 -0.00248 2.08234 A70 2.09798 -0.00006 -0.00026 0.00081 0.00055 2.09854 A71 2.08999 -0.00004 0.00018 -0.00055 -0.00037 2.08962 A72 2.09519 0.00009 0.00007 -0.00025 -0.00018 2.09501 A73 2.08624 0.00023 0.00012 -0.00048 -0.00037 2.08587 A74 2.09844 -0.00014 -0.00007 0.00018 0.00011 2.09855 A75 2.09851 -0.00009 -0.00006 0.00030 0.00024 2.09875 A76 2.09644 -0.00020 0.00010 -0.00053 -0.00043 2.09601 A77 2.09643 0.00019 -0.00023 0.00090 0.00067 2.09710 A78 2.09028 0.00001 0.00013 -0.00038 -0.00025 2.09004 A79 2.10818 -0.00048 -0.00006 0.00030 0.00025 2.10843 A80 2.08654 0.00032 -0.00011 0.00037 0.00024 2.08678 A81 2.08847 0.00017 0.00016 -0.00065 -0.00050 2.08796 A82 2.10430 -0.01387 0.00989 -0.04246 -0.03082 2.07348 A83 2.12076 0.01591 -0.00038 0.02137 0.02273 2.14349 A84 2.05440 -0.00125 -0.00953 0.01886 0.01109 2.06549 A85 2.08285 -0.00137 -0.00063 -0.00099 -0.00147 2.08138 A86 2.10934 0.00072 -0.00002 -0.00014 -0.00001 2.10933 A87 2.08806 0.00064 -0.00103 0.00310 0.00209 2.09015 A88 2.09674 -0.00053 0.00051 -0.00210 -0.00167 2.09507 A89 2.08977 0.00034 -0.00092 0.00383 0.00292 2.09269 A90 2.09667 0.00019 0.00040 -0.00169 -0.00128 2.09540 A91 2.09700 0.00018 -0.00010 0.00077 0.00066 2.09765 A92 2.08981 -0.00017 0.00013 -0.00083 -0.00069 2.08912 A93 2.09637 -0.00001 -0.00003 0.00005 0.00003 2.09640 A94 2.09181 0.00008 0.00005 -0.00032 -0.00027 2.09155 A95 2.09622 -0.00009 0.00009 -0.00038 -0.00029 2.09593 A96 2.09515 0.00001 -0.00017 0.00072 0.00055 2.09570 A97 2.09664 -0.00025 -0.00022 0.00018 -0.00006 2.09658 A98 2.09703 0.00014 -0.00017 0.00086 0.00070 2.09773 A99 2.08951 0.00011 0.00038 -0.00104 -0.00065 2.08887 A100 2.09597 -0.00012 0.00052 -0.00132 -0.00087 2.09510 A101 2.09865 0.00004 -0.00100 0.00336 0.00240 2.10104 A102 2.08840 0.00008 0.00051 -0.00210 -0.00156 2.08683 D1 -1.01820 -0.00008 0.00179 -0.00714 -0.00535 -1.02355 D2 1.07523 -0.00005 0.00203 -0.00753 -0.00550 1.06973 D3 -3.10285 0.00002 0.00029 0.00056 0.00087 -3.10198 D4 1.09869 -0.00015 0.00043 -0.01084 -0.01040 1.08829 D5 -3.09106 -0.00012 0.00067 -0.01122 -0.01055 -3.10162 D6 -0.98595 -0.00006 -0.00107 -0.00313 -0.00419 -0.99014 D7 3.13178 -0.00009 0.00169 -0.01732 -0.01563 3.11614 D8 -1.05798 -0.00006 0.00193 -0.01770 -0.01578 -1.07376 D9 1.04714 0.00000 0.00020 -0.00961 -0.00942 1.03772 D10 -3.14116 -0.00018 0.00080 -0.01275 -0.01196 3.13007 D11 -1.03582 -0.00017 -0.00039 -0.00689 -0.00728 -1.04309 D12 1.05559 -0.00005 -0.00065 -0.00504 -0.00570 1.04990 D13 1.02560 -0.00001 0.00217 -0.00862 -0.00645 1.01914 D14 3.13094 0.00001 0.00099 -0.00276 -0.00177 3.12917 D15 -1.06084 0.00012 0.00073 -0.00091 -0.00019 -1.06102 D16 -1.01074 -0.00004 0.00060 -0.00180 -0.00120 -1.01194 D17 1.09460 -0.00003 -0.00059 0.00407 0.00349 1.09809 D18 -3.09717 0.00009 -0.00085 0.00591 0.00507 -3.09211 D19 3.12589 0.00016 -0.00084 0.01067 0.00984 3.13573 D20 -1.06797 0.00006 0.00047 0.00451 0.00498 -1.06299 D21 1.02150 -0.00004 0.00136 -0.00009 0.00126 1.02276 D22 -1.03387 0.00018 -0.00305 0.01291 0.00987 -1.02401 D23 1.05545 0.00009 -0.00173 0.00674 0.00501 1.06046 D24 -3.13826 -0.00002 -0.00084 0.00214 0.00129 -3.13698 D25 1.04903 0.00009 -0.00164 0.01122 0.00959 1.05862 D26 3.13835 -0.00001 -0.00032 0.00506 0.00473 -3.14010 D27 -1.05536 -0.00011 0.00057 0.00045 0.00101 -1.05435 D28 1.06339 0.00009 -0.00302 0.01576 0.01275 1.07615 D29 -2.17009 0.00009 0.00124 0.00551 0.00676 -2.16333 D30 -1.07041 -0.00008 -0.00172 0.00362 0.00190 -1.06851 D31 1.97929 -0.00007 0.00255 -0.00663 -0.00410 1.97520 D32 3.13636 -0.00004 -0.00252 0.00960 0.00709 -3.13974 D33 -0.09712 -0.00003 0.00174 -0.00065 0.00109 -0.09604 D34 3.10724 0.00190 0.01094 0.01568 0.02667 3.13391 D35 0.00462 -0.00123 -0.00480 -0.00595 -0.01079 -0.00617 D36 0.05561 0.00181 0.00691 0.02486 0.03181 0.08743 D37 -3.04701 -0.00132 -0.00883 0.00324 -0.00565 -3.05266 D38 1.13857 -0.00127 -0.03301 0.14272 0.11019 1.24876 D39 -1.16873 -0.00431 -0.04778 0.07453 0.02614 -1.14260 D40 3.13628 -0.00114 -0.03633 0.10483 0.06873 -3.07817 D41 -2.03938 0.00164 -0.01832 0.16306 0.14514 -1.89424 D42 1.93650 -0.00140 -0.03309 0.09486 0.06109 1.99759 D43 -0.04167 0.00177 -0.02164 0.12516 0.10369 0.06202 D44 0.34321 -0.00848 -0.00181 -0.06274 -0.06457 0.27863 D45 -2.89744 -0.00847 -0.00050 -0.09293 -0.09342 -2.99086 D46 2.62620 0.00818 0.01762 0.01803 0.03560 2.66180 D47 -0.61445 0.00819 0.01893 -0.01216 0.00675 -0.60769 D48 -1.63446 0.00032 0.00377 -0.00462 -0.00084 -1.63530 D49 1.40808 0.00032 0.00508 -0.03481 -0.02968 1.37839 D50 -1.76494 0.00874 0.03279 0.02739 0.05948 -1.70546 D51 1.30375 0.01144 0.06212 0.04831 0.11187 1.41561 D52 2.20614 0.00170 0.01726 -0.04366 -0.02779 2.17835 D53 -1.00836 0.00440 0.04659 -0.02274 0.02460 -0.98376 D54 0.18746 0.00332 0.02527 -0.02255 0.00160 0.18906 D55 -3.02705 0.00602 0.05460 -0.00162 0.05399 -2.97306 D56 3.07097 -0.00038 0.00518 -0.03923 -0.03403 3.03694 D57 -0.06424 -0.00051 0.00580 -0.04460 -0.03880 -0.10305 D58 0.02629 -0.00026 0.00392 -0.00963 -0.00570 0.02059 D59 -3.10893 -0.00039 0.00453 -0.01500 -0.01047 -3.11940 D60 -3.07589 0.00039 -0.00555 0.04077 0.03525 -3.04064 D61 0.06457 0.00039 -0.00385 0.03384 0.03002 0.09459 D62 -0.03029 0.00024 -0.00424 0.01128 0.00703 -0.02326 D63 3.11017 0.00024 -0.00254 0.00435 0.00180 3.11197 D64 -0.00396 0.00010 -0.00125 0.00239 0.00114 -0.00282 D65 3.13618 0.00003 -0.00078 0.00065 -0.00013 3.13605 D66 3.13135 0.00023 -0.00187 0.00773 0.00585 3.13720 D67 -0.01171 0.00016 -0.00139 0.00599 0.00459 -0.00712 D68 -0.01501 0.00012 -0.00121 0.00349 0.00227 -0.01274 D69 3.13251 -0.00000 0.00025 -0.00063 -0.00038 3.13212 D70 3.12805 0.00019 -0.00169 0.00524 0.00355 3.13160 D71 -0.00762 0.00007 -0.00023 0.00112 0.00090 -0.00672 D72 0.01108 -0.00014 0.00090 -0.00187 -0.00097 0.01011 D73 -3.12824 -0.00013 0.00133 -0.00305 -0.00171 -3.12995 D74 -3.13644 -0.00002 -0.00056 0.00225 0.00169 -3.13475 D75 0.00742 -0.00001 -0.00013 0.00108 0.00095 0.00837 D76 0.01193 -0.00007 0.00189 -0.00568 -0.00379 0.00814 D77 -3.12854 -0.00007 0.00019 0.00120 0.00140 -3.12714 D78 -3.13192 -0.00008 0.00145 -0.00451 -0.00305 -3.13497 D79 0.01080 -0.00008 -0.00024 0.00237 0.00214 0.01294 D80 2.08051 0.00116 -0.02260 0.03798 0.01495 2.09546 D81 -2.02312 0.00138 0.00021 0.00094 0.00062 -2.02250 D82 -0.02384 0.00161 -0.00515 0.00014 -0.00548 -0.02932 D83 -0.98419 -0.00364 -0.05350 0.01169 -0.04128 -1.02548 D84 1.19537 -0.00343 -0.03069 -0.02535 -0.05562 1.13975 D85 -3.08854 -0.00319 -0.03606 -0.02614 -0.06172 3.13293 D86 3.08732 -0.00286 -0.05561 0.02099 -0.03365 3.05367 D87 -0.14905 0.00696 0.02523 -0.00643 0.01951 -0.12955 D88 -0.13324 0.00071 -0.02392 0.04862 0.02399 -0.10925 D89 2.91358 0.01053 0.05692 0.02120 0.07715 2.99072 D90 -0.90836 0.00039 0.02121 -0.04767 -0.02650 -0.93486 D91 2.25953 0.00114 0.03182 -0.03433 -0.00256 2.25697 D92 -3.08999 0.00023 -0.00087 -0.01168 -0.01246 -3.10246 D93 0.07789 0.00097 0.00975 0.00165 0.01148 0.08937 D94 1.18228 -0.00150 0.00362 -0.01458 -0.01100 1.17129 D95 -1.93302 -0.00076 0.01423 -0.00124 0.01295 -1.92007 D96 -3.12391 0.00075 -0.00004 0.03818 0.03833 -3.08559 D97 0.00510 0.00086 0.00128 0.03417 0.03560 0.04070 D98 -0.00832 -0.00000 -0.01040 0.02477 0.01434 0.00603 D99 3.12069 0.00010 -0.00909 0.02076 0.01162 3.13231 D100 3.11739 -0.00078 -0.00048 -0.03866 -0.03896 3.07843 D101 -0.02641 -0.00074 -0.00275 -0.02879 -0.03139 -0.05780 D102 0.00139 -0.00004 0.00997 -0.02588 -0.01592 -0.01453 D103 3.14078 0.00000 0.00770 -0.01601 -0.00836 3.13242 D104 0.00585 0.00005 0.00420 -0.00774 -0.00350 0.00235 D105 -3.14150 0.00004 0.00267 -0.00591 -0.00324 3.13844 D106 -3.12322 -0.00006 0.00290 -0.00380 -0.00084 -3.12406 D107 0.01261 -0.00007 0.00136 -0.00197 -0.00058 0.01204 D108 0.00365 -0.00006 0.00262 -0.00861 -0.00601 -0.00236 D109 -3.13814 -0.00005 -0.00073 0.00045 -0.00030 -3.13843 D110 -3.13217 -0.00005 0.00416 -0.01045 -0.00627 -3.13844 D111 0.00923 -0.00004 0.00081 -0.00139 -0.00056 0.00867 D112 -0.01053 0.00002 -0.00307 0.00755 0.00446 -0.00606 D113 3.13942 0.00005 -0.00317 0.00902 0.00586 -3.13790 D114 3.13126 0.00001 0.00029 -0.00152 -0.00125 3.13001 D115 -0.00198 0.00005 0.00018 -0.00005 0.00015 -0.00182 D116 0.00804 0.00003 -0.00333 0.00994 0.00665 0.01469 D117 -3.13134 -0.00001 -0.00105 0.00006 -0.00093 -3.13227 D118 3.14131 -0.00000 -0.00322 0.00848 0.00526 -3.13662 D119 0.00192 -0.00004 -0.00094 -0.00140 -0.00231 -0.00039 D120 1.94693 0.00671 0.05208 0.05899 0.11118 2.05811 D121 -1.27724 0.00652 0.03352 0.08670 0.12032 -1.15692 D122 -1.10340 -0.00369 -0.02532 0.08509 0.05966 -1.04374 D123 1.95561 -0.00388 -0.04388 0.11280 0.06881 2.02442 D124 3.07527 -0.00019 -0.00679 -0.00896 -0.01577 3.05951 D125 -0.06911 -0.00016 -0.00854 0.00317 -0.00538 -0.07449 D126 0.01524 -0.00002 0.01146 -0.03618 -0.02471 -0.00948 D127 -3.12914 0.00002 0.00971 -0.02404 -0.01432 3.13972 D128 -3.06277 0.00031 0.00471 0.01457 0.01928 -3.04349 D129 0.05902 0.00046 0.00627 0.01085 0.01712 0.07614 D130 -0.00400 0.00003 -0.01387 0.04217 0.02830 0.02431 D131 3.11779 0.00018 -0.01232 0.03845 0.02614 -3.13925 D132 -0.01253 -0.00004 -0.00234 0.00795 0.00560 -0.00693 D133 3.13349 -0.00004 -0.00289 0.00981 0.00691 3.14040 D134 3.13187 -0.00007 -0.00057 -0.00424 -0.00481 3.12705 D135 -0.00530 -0.00007 -0.00112 -0.00238 -0.00350 -0.00880 D136 -0.00149 0.00008 -0.00446 0.01446 0.01000 0.00851 D137 -3.14034 0.00008 -0.00064 0.00263 0.00199 -3.13834 D138 3.13566 0.00008 -0.00391 0.01259 0.00868 -3.13884 D139 -0.00318 0.00008 -0.00009 0.00076 0.00067 -0.00251 D140 0.01274 -0.00006 0.00203 -0.00841 -0.00638 0.00636 D141 -3.12925 -0.00004 0.00487 -0.01432 -0.00944 -3.13869 D142 -3.13160 -0.00006 -0.00178 0.00340 0.00163 -3.12997 D143 0.00960 -0.00004 0.00106 -0.00250 -0.00144 0.00816 D144 -0.00998 0.00000 0.00718 -0.02000 -0.01281 -0.02279 D145 -3.13189 -0.00015 0.00565 -0.01636 -0.01071 3.14058 D146 3.13201 -0.00002 0.00435 -0.01412 -0.00976 3.12224 D147 0.01010 -0.00017 0.00282 -0.01049 -0.00766 0.00244 Item Value Threshold Converged? Maximum Force 0.024442 0.000450 NO RMS Force 0.003484 0.000300 NO Maximum Displacement 0.873554 0.001800 NO RMS Displacement 0.195918 0.001200 NO Predicted change in Energy=-6.389347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377024 2.815946 1.047220 2 6 0 -3.824554 3.115726 0.615631 3 1 0 -4.134725 4.082951 1.021554 4 1 0 -3.915504 3.152479 -0.470068 5 1 0 -4.508216 2.352294 0.998146 6 6 0 -1.422610 3.920191 0.556892 7 1 0 -0.396796 3.712856 0.873579 8 1 0 -1.440495 4.005924 -0.530026 9 1 0 -1.722837 4.881484 0.983948 10 6 0 -2.307833 2.717029 2.578232 11 1 0 -1.290117 2.498191 2.916921 12 1 0 -2.613891 3.665820 3.023503 13 1 0 -2.974264 1.934959 2.955626 14 7 0 -1.946861 1.483535 0.532437 15 6 0 -1.846810 1.096748 -0.750101 16 6 0 -1.359018 -0.360976 -1.039932 17 6 0 -2.352944 -1.484273 -0.705488 18 6 0 -3.707683 -1.210637 -0.492871 19 6 0 -4.628576 -2.243984 -0.312298 20 6 0 -4.211190 -3.572508 -0.344455 21 6 0 -2.864657 -3.857287 -0.574570 22 6 0 -1.949370 -2.823324 -0.757398 23 1 0 -0.911040 -3.067399 -0.948222 24 1 0 -2.524015 -4.886574 -0.613643 25 1 0 -4.924685 -4.375811 -0.195494 26 1 0 -5.673126 -2.004201 -0.143908 27 1 0 -4.062867 -0.187288 -0.466777 28 7 0 0.058926 -0.622713 -0.621612 29 6 0 1.118804 -0.535106 -1.671915 30 6 0 2.225433 0.486751 -1.468342 31 6 0 1.950125 1.838695 -1.228659 32 6 0 2.985763 2.763867 -1.112013 33 6 0 4.314241 2.351706 -1.236126 34 6 0 4.596746 1.007867 -1.474678 35 6 0 3.557327 0.082370 -1.580910 36 1 0 3.786315 -0.964076 -1.758163 37 1 0 5.625236 0.675624 -1.569471 38 1 0 5.120535 3.071369 -1.142414 39 1 0 2.756032 3.808375 -0.929187 40 1 0 0.923118 2.178024 -1.146004 41 1 0 1.571053 -1.517971 -1.800823 42 1 0 0.609514 -0.310000 -2.604162 43 6 0 0.364705 -0.905740 0.677889 44 6 0 1.782796 -1.273163 1.025969 45 6 0 2.503483 -0.458994 1.905085 46 6 0 3.780127 -0.834538 2.314945 47 6 0 4.341777 -2.027907 1.857019 48 6 0 3.625085 -2.839820 0.978869 49 6 0 2.353164 -2.457931 0.552347 50 1 0 1.804114 -3.095877 -0.131522 51 1 0 4.054702 -3.769234 0.621703 52 1 0 5.335133 -2.320356 2.179685 53 1 0 4.334684 -0.198253 2.996149 54 1 0 2.063892 0.461662 2.272664 55 8 0 -0.465437 -0.832146 1.594060 56 1 0 -1.319911 -0.343803 -2.122194 57 8 0 -2.112872 1.815621 -1.720804 58 1 0 -1.613651 0.801020 1.204726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2018095 0.1281273 0.0987728 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2942.5209023466 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.03D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 7.53D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 0.003439 -0.005351 -0.029838 Ang= 3.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46523532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3221 1746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2501 270. Error on total polarization charges = 0.02341 SCF Done: E(RB3LYP) = -1267.99269158 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0046 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001121743 0.000158704 -0.000702558 2 6 -0.000293046 -0.000219239 -0.000840614 3 1 -0.001005279 0.000024723 -0.000588417 4 1 0.000282030 -0.000117048 -0.000671637 5 1 0.000336565 0.000949677 -0.000512944 6 6 -0.000404893 -0.000384989 0.000065532 7 1 -0.000106824 -0.000394633 0.000785214 8 1 -0.000084956 -0.000842987 -0.000076029 9 1 -0.001037418 -0.000054029 -0.000368359 10 6 0.000142270 -0.000475841 -0.000331045 11 1 -0.000281541 0.000161901 0.001252587 12 1 -0.000631245 0.000030709 -0.000211601 13 1 0.000272196 0.001323323 -0.000121502 14 7 -0.002860520 0.000588940 -0.002015629 15 6 0.001529696 0.003800007 0.003206871 16 6 0.001141774 -0.000238312 -0.005231291 17 6 0.001651942 -0.000667616 -0.000411625 18 6 -0.000028075 -0.000420081 -0.000955960 19 6 -0.000294817 0.000742668 -0.001789392 20 6 0.001115085 0.001728542 -0.000747588 21 6 0.001647452 -0.000059698 0.001240050 22 6 0.000518388 0.000156375 0.000507726 23 1 0.000383528 -0.000294302 0.000242165 24 1 0.000769696 0.000244254 0.000497292 25 1 0.000455770 0.000881337 -0.000247140 26 1 -0.000144495 0.000444803 -0.000838164 27 1 -0.000099844 0.000018444 -0.000718991 28 7 0.001365867 -0.000864737 0.003599645 29 6 -0.000635581 -0.002776008 -0.001706991 30 6 0.002969038 -0.001422369 0.000884046 31 6 -0.001550283 0.001297575 -0.000809893 32 6 -0.001413081 -0.000523237 -0.001036766 33 6 -0.001152781 -0.001664269 0.001004599 34 6 0.000160755 -0.001048816 0.001659630 35 6 0.000863262 0.003205064 0.000788695 36 1 0.001419296 0.000269495 0.000497189 37 1 0.000249914 -0.000436427 0.000848718 38 1 -0.000680794 -0.000388776 0.000630635 39 1 -0.000861179 -0.000247302 -0.000377671 40 1 -0.000324628 -0.000186226 -0.000769575 41 1 -0.000103682 0.000737793 0.000617211 42 1 -0.000365174 -0.000204957 0.002640840 43 6 0.007768511 0.001217852 0.001490583 44 6 -0.004188202 0.000990771 -0.000399865 45 6 -0.001585444 -0.002932218 -0.001275527 46 6 -0.001618954 0.000096719 0.000742852 47 6 0.000093331 0.000296209 0.002112943 48 6 0.001357899 0.000166409 0.001211283 49 6 0.002189742 -0.002214305 -0.003038135 50 1 0.000787180 -0.000675895 -0.000567721 51 1 0.000710092 -0.000035472 0.000311034 52 1 0.000013285 -0.000346087 0.000893288 53 1 -0.000844429 0.000204384 0.000439220 54 1 -0.001055222 -0.000074020 -0.000275105 55 8 -0.002757130 0.004707573 0.003368000 56 1 -0.002256269 0.003610015 -0.000779357 57 8 -0.000630519 -0.005286191 -0.002564206 58 1 0.000223484 -0.002558180 -0.000556550 ------------------------------------------------------------------- Cartesian Forces: Max 0.007768511 RMS 0.001546800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017747835 RMS 0.002478771 Search for a local minimum. Step number 4 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.13D-03 DEPred=-6.39D-03 R= 3.33D-01 Trust test= 3.33D-01 RLast= 4.19D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00344 0.00355 0.00405 0.00586 Eigenvalues --- 0.00645 0.00843 0.00875 0.00902 0.01068 Eigenvalues --- 0.01247 0.01384 0.01537 0.01584 0.01601 Eigenvalues --- 0.01802 0.02007 0.02214 0.02247 0.02259 Eigenvalues --- 0.02267 0.02269 0.02274 0.02277 0.02279 Eigenvalues --- 0.02286 0.02292 0.02293 0.02294 0.02295 Eigenvalues --- 0.02298 0.02299 0.02300 0.02300 0.02303 Eigenvalues --- 0.02304 0.02305 0.02306 0.02308 0.02308 Eigenvalues --- 0.02313 0.02564 0.03014 0.04518 0.04631 Eigenvalues --- 0.05226 0.05485 0.05496 0.05497 0.05681 Eigenvalues --- 0.05689 0.05698 0.05761 0.05975 0.06525 Eigenvalues --- 0.06592 0.07245 0.10779 0.13730 0.14932 Eigenvalues --- 0.15328 0.15723 0.15975 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.20545 0.21325 0.21949 0.21998 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22011 Eigenvalues --- 0.22858 0.23390 0.23457 0.23483 0.23644 Eigenvalues --- 0.24792 0.24945 0.24980 0.24990 0.24999 Eigenvalues --- 0.25010 0.27435 0.29159 0.29293 0.29574 Eigenvalues --- 0.30240 0.31355 0.32199 0.33096 0.34002 Eigenvalues --- 0.34197 0.34449 0.34988 0.35051 0.35064 Eigenvalues --- 0.35085 0.35180 0.35186 0.35194 0.35215 Eigenvalues --- 0.35221 0.35862 0.35893 0.35917 0.35950 Eigenvalues --- 0.35962 0.35971 0.35981 0.35993 0.36005 Eigenvalues --- 0.36008 0.36011 0.36017 0.36032 0.36050 Eigenvalues --- 0.36099 0.36287 0.36891 0.39121 0.43460 Eigenvalues --- 0.43539 0.43562 0.43594 0.43608 0.43625 Eigenvalues --- 0.44608 0.46235 0.47687 0.47695 0.47764 Eigenvalues --- 0.47939 0.47992 0.48304 0.48352 0.48372 Eigenvalues --- 0.48442 0.48552 0.48586 0.56504 0.57753 Eigenvalues --- 0.67100 0.90922 0.94944 RFO step: Lambda=-6.79556395D-03 EMin= 2.41062894D-03 Quartic linear search produced a step of -0.39309. Iteration 1 RMS(Cart)= 0.24723868 RMS(Int)= 0.00648152 Iteration 2 RMS(Cart)= 0.02069228 RMS(Int)= 0.00059158 Iteration 3 RMS(Cart)= 0.00014354 RMS(Int)= 0.00059029 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00059029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91010 -0.00263 -0.00025 -0.01107 -0.01132 2.89878 R2 2.90962 -0.00229 -0.00011 -0.00990 -0.01002 2.89960 R3 2.90217 -0.00128 -0.00114 -0.00649 -0.00763 2.89454 R4 2.81903 -0.00454 -0.00376 -0.02176 -0.02552 2.79351 R5 2.06707 -0.00116 -0.00119 -0.00479 -0.00598 2.06110 R6 2.06003 -0.00053 -0.00079 -0.00203 -0.00283 2.05720 R7 2.06710 -0.00108 -0.00090 -0.00440 -0.00530 2.06180 R8 2.06627 -0.00084 -0.00089 -0.00335 -0.00425 2.06202 R9 2.06063 -0.00065 -0.00070 -0.00245 -0.00316 2.05748 R10 2.06715 -0.00110 -0.00116 -0.00468 -0.00585 2.06131 R11 2.06866 -0.00124 -0.00104 -0.00522 -0.00626 2.06240 R12 2.06330 -0.00067 -0.00087 -0.00296 -0.00384 2.05947 R13 2.06853 -0.00130 -0.00105 -0.00524 -0.00629 2.06224 R14 2.53851 -0.00294 0.00036 -0.01149 -0.01113 2.52739 R15 1.91677 0.00204 0.00053 0.00500 0.00553 1.92231 R16 2.95602 -0.00744 -0.00116 -0.01625 -0.01741 2.93861 R17 2.33733 -0.00569 -0.00364 -0.01037 -0.01402 2.32332 R18 2.90400 -0.00626 -0.00073 -0.02686 -0.02759 2.87641 R19 2.83715 -0.01367 -0.00630 -0.03385 -0.04015 2.79700 R20 2.04677 0.00375 0.00287 0.01196 0.01483 2.06160 R21 2.64251 -0.00335 -0.00060 -0.01025 -0.01085 2.63166 R22 2.64469 -0.00305 -0.00099 -0.00944 -0.01043 2.63426 R23 2.63781 -0.00293 -0.00152 -0.00977 -0.01129 2.62652 R24 2.04761 -0.00049 -0.00098 -0.00193 -0.00291 2.04470 R25 2.63223 -0.00237 -0.00144 -0.00710 -0.00854 2.62370 R26 2.05010 -0.00096 -0.00062 -0.00385 -0.00447 2.04563 R27 2.63697 -0.00266 -0.00170 -0.00853 -0.01023 2.62673 R28 2.04977 -0.00100 -0.00063 -0.00399 -0.00462 2.04515 R29 2.63226 -0.00271 -0.00138 -0.00847 -0.00985 2.62240 R30 2.05015 -0.00095 -0.00062 -0.00377 -0.00439 2.04576 R31 2.04764 -0.00043 -0.00063 -0.00151 -0.00214 2.04550 R32 2.82459 -0.00431 -0.00292 -0.02875 -0.03167 2.79291 R33 2.57884 -0.00371 0.00199 -0.01574 -0.01375 2.56509 R34 2.87230 -0.00244 0.00130 -0.01461 -0.01331 2.85899 R35 2.05900 -0.00039 0.00073 0.00232 0.00305 2.06204 R36 2.05201 0.00209 0.00142 0.00657 0.00798 2.06000 R37 2.64629 -0.00360 -0.00138 -0.01039 -0.01178 2.63451 R38 2.63895 -0.00210 -0.00113 -0.00698 -0.00811 2.63084 R39 2.63350 -0.00301 -0.00127 -0.00935 -0.01062 2.62289 R40 2.04991 -0.00070 -0.00149 -0.00243 -0.00392 2.04599 R41 2.63895 -0.00300 -0.00183 -0.00907 -0.01089 2.62806 R42 2.05033 -0.00097 -0.00065 -0.00394 -0.00459 2.04574 R43 2.63386 -0.00262 -0.00140 -0.00785 -0.00924 2.62462 R44 2.04999 -0.00097 -0.00062 -0.00399 -0.00461 2.04538 R45 2.63766 -0.00325 -0.00194 -0.00967 -0.01160 2.62605 R46 2.05030 -0.00098 -0.00071 -0.00400 -0.00470 2.04559 R47 2.05181 -0.00152 -0.00095 -0.00461 -0.00556 2.04626 R48 2.84537 -0.00082 0.00032 -0.00991 -0.00960 2.83577 R49 2.34046 -0.00397 -0.00247 -0.00820 -0.01068 2.32978 R50 2.64231 -0.00284 -0.00104 -0.00856 -0.00957 2.63274 R51 2.64110 -0.00208 -0.00098 -0.00707 -0.00802 2.63307 R52 2.63129 -0.00266 -0.00146 -0.00805 -0.00951 2.62178 R53 2.04925 -0.00105 -0.00075 -0.00379 -0.00454 2.04471 R54 2.63837 -0.00300 -0.00177 -0.00904 -0.01083 2.62754 R55 2.04966 -0.00094 -0.00072 -0.00384 -0.00455 2.04511 R56 2.63479 -0.00290 -0.00126 -0.00870 -0.00999 2.62480 R57 2.04963 -0.00092 -0.00061 -0.00376 -0.00437 2.04526 R58 2.63584 -0.00300 -0.00158 -0.00897 -0.01056 2.62529 R59 2.04924 -0.00077 -0.00053 -0.00325 -0.00378 2.04546 R60 2.04938 -0.00094 -0.00045 -0.00312 -0.00357 2.04581 A1 1.93243 0.00017 -0.00175 -0.00040 -0.00217 1.93026 A2 1.91164 0.00025 0.00184 0.00185 0.00369 1.91533 A3 1.92646 -0.00060 -0.00166 -0.00423 -0.00591 1.92055 A4 1.91318 0.00006 0.00153 0.00203 0.00356 1.91675 A5 1.93043 -0.00025 -0.00136 -0.00275 -0.00414 1.92629 A6 1.84782 0.00037 0.00160 0.00376 0.00537 1.85320 A7 1.91205 -0.00002 0.00173 0.00138 0.00311 1.91516 A8 1.94347 -0.00065 -0.00306 -0.00646 -0.00953 1.93394 A9 1.93223 -0.00027 -0.00080 -0.00228 -0.00310 1.92913 A10 1.89243 0.00031 0.00070 0.00249 0.00320 1.89563 A11 1.88613 0.00025 0.00150 0.00208 0.00358 1.88971 A12 1.89617 0.00042 0.00007 0.00314 0.00319 1.89936 A13 1.93191 -0.00024 -0.00083 -0.00218 -0.00302 1.92889 A14 1.94298 -0.00073 -0.00310 -0.00658 -0.00970 1.93328 A15 1.91324 0.00007 0.00170 0.00136 0.00306 1.91630 A16 1.89546 0.00046 0.00063 0.00338 0.00398 1.89944 A17 1.88710 0.00015 0.00154 0.00152 0.00306 1.89016 A18 1.89183 0.00033 0.00020 0.00285 0.00305 1.89488 A19 1.94249 -0.00045 -0.00185 -0.00351 -0.00536 1.93713 A20 1.91554 0.00016 0.00146 0.00123 0.00269 1.91823 A21 1.94153 -0.00046 -0.00188 -0.00363 -0.00552 1.93600 A22 1.88404 0.00020 0.00171 0.00217 0.00389 1.88792 A23 1.89285 0.00037 -0.00066 0.00207 0.00139 1.89424 A24 1.88556 0.00021 0.00137 0.00201 0.00338 1.88894 A25 2.22449 -0.00235 0.00019 -0.01921 -0.01905 2.20544 A26 2.05670 0.00013 -0.00306 0.00405 0.00097 2.05767 A27 1.99830 0.00223 0.00303 0.01619 0.01920 2.01750 A28 2.05833 -0.01037 -0.01068 -0.01612 -0.02683 2.03150 A29 2.17235 0.00508 0.00363 0.00784 0.01144 2.18380 A30 2.05250 0.00529 0.00680 0.00833 0.01509 2.06759 A31 2.02547 -0.00159 -0.00774 -0.00840 -0.01584 2.00963 A32 1.98816 -0.00192 -0.01681 0.01973 0.00274 1.99090 A33 1.75343 0.00312 0.02084 0.00150 0.02212 1.77555 A34 2.00730 -0.00024 -0.00435 -0.02043 -0.02430 1.98300 A35 1.82596 0.00127 0.00584 0.02182 0.02778 1.85375 A36 1.82046 0.00069 0.01060 -0.01042 0.00001 1.82047 A37 2.11374 -0.00105 0.00112 -0.00539 -0.00428 2.10946 A38 2.09995 -0.00076 0.00031 -0.00354 -0.00323 2.09672 A39 2.06263 0.00186 -0.00034 0.00962 0.00929 2.07192 A40 2.11058 -0.00099 0.00001 -0.00568 -0.00566 2.10492 A41 2.10139 0.00002 -0.00140 -0.00117 -0.00256 2.09883 A42 2.07121 0.00097 0.00138 0.00685 0.00823 2.07943 A43 2.10063 -0.00014 -0.00009 -0.00054 -0.00063 2.10000 A44 2.08480 0.00004 0.00065 0.00011 0.00076 2.08556 A45 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2.07348 0.01198 0.01212 -0.00394 0.00259 2.07607 A83 2.14349 -0.01190 -0.00894 0.00018 -0.01427 2.12922 A84 2.06549 0.00004 -0.00436 0.01158 0.00150 2.06699 A85 2.08138 -0.00173 0.00058 -0.00809 -0.00815 2.07323 A86 2.10933 0.00243 0.00000 0.00562 0.00492 2.11425 A87 2.09015 -0.00080 -0.00082 -0.00158 -0.00302 2.08713 A88 2.09507 0.00041 0.00066 0.00085 0.00149 2.09657 A89 2.09269 -0.00051 -0.00115 -0.00249 -0.00365 2.08904 A90 2.09540 0.00010 0.00050 0.00169 0.00218 2.09757 A91 2.09765 0.00001 -0.00026 -0.00007 -0.00039 2.09727 A92 2.08912 0.00005 0.00027 0.00016 0.00046 2.08957 A93 2.09640 -0.00006 -0.00001 -0.00009 -0.00007 2.09633 A94 2.09155 0.00003 0.00010 0.00039 0.00037 2.09192 A95 2.09593 -0.00003 0.00011 -0.00023 -0.00010 2.09582 A96 2.09570 0.00001 -0.00021 -0.00010 -0.00030 2.09540 A97 2.09658 -0.00013 0.00002 -0.00059 -0.00064 2.09594 A98 2.09773 -0.00002 -0.00028 -0.00023 -0.00048 2.09725 A99 2.08887 0.00015 0.00025 0.00084 0.00112 2.08999 A100 2.09510 0.00051 0.00034 0.00156 0.00190 2.09700 A101 2.10104 -0.00020 -0.00094 -0.00166 -0.00260 2.09844 A102 2.08683 -0.00031 0.00061 0.00014 0.00075 2.08759 D1 -1.02355 -0.00031 0.00210 -0.00322 -0.00112 -1.02467 D2 1.06973 -0.00035 0.00216 -0.00331 -0.00116 1.06857 D3 -3.10198 -0.00044 -0.00034 -0.00525 -0.00558 -3.10756 D4 1.08829 0.00004 0.00409 0.00026 0.00435 1.09264 D5 -3.10162 0.00000 0.00415 0.00017 0.00431 -3.09731 D6 -0.99014 -0.00008 0.00165 -0.00177 -0.00012 -0.99026 D7 3.11614 0.00030 0.00615 0.00347 0.00961 3.12575 D8 -1.07376 0.00026 0.00620 0.00338 0.00957 -1.06419 D9 1.03772 0.00017 0.00370 0.00144 0.00514 1.04286 D10 3.13007 0.00045 0.00470 0.00381 0.00851 3.13858 D11 -1.04309 0.00037 0.00286 0.00217 0.00504 -1.03805 D12 1.04990 0.00037 0.00224 0.00243 0.00467 1.05457 D13 1.01914 -0.00001 0.00254 0.00044 0.00297 1.02211 D14 3.12917 -0.00009 0.00069 -0.00120 -0.00050 3.12867 D15 -1.06102 -0.00009 0.00007 -0.00094 -0.00087 -1.06190 D16 -1.01194 -0.00036 0.00047 -0.00374 -0.00328 -1.01522 D17 1.09809 -0.00044 -0.00137 -0.00538 -0.00675 1.09134 D18 -3.09211 -0.00044 -0.00199 -0.00513 -0.00712 -3.09922 D19 3.13573 -0.00031 -0.00387 -0.00261 -0.00647 3.12926 D20 -1.06299 -0.00024 -0.00196 -0.00132 -0.00328 -1.06627 D21 1.02276 -0.00016 -0.00050 -0.00032 -0.00082 1.02194 D22 -1.02401 0.00010 -0.00388 -0.00064 -0.00451 -1.02852 D23 1.06046 0.00017 -0.00197 0.00065 -0.00132 1.05914 D24 -3.13698 0.00025 -0.00051 0.00165 0.00114 -3.13584 D25 1.05862 0.00005 -0.00377 -0.00069 -0.00445 1.05416 D26 -3.14010 0.00013 -0.00186 0.00060 -0.00126 -3.14137 D27 -1.05435 0.00020 -0.00040 0.00159 0.00119 -1.05316 D28 1.07615 -0.00039 -0.00501 -0.00973 -0.01471 1.06144 D29 -2.16333 -0.00001 -0.00266 0.00501 0.00235 -2.16098 D30 -1.06851 -0.00003 -0.00075 -0.00443 -0.00516 -1.07367 D31 1.97520 0.00035 0.00161 0.01032 0.01190 1.98710 D32 -3.13974 -0.00019 -0.00279 -0.00758 -0.01035 3.13310 D33 -0.09604 0.00019 -0.00043 0.00716 0.00671 -0.08932 D34 3.13391 -0.00033 -0.01048 0.02151 0.01104 -3.13823 D35 -0.00617 -0.00069 0.00424 -0.02145 -0.01716 -0.02333 D36 0.08743 -0.00061 -0.01251 0.00768 -0.00486 0.08256 D37 -3.05266 -0.00096 0.00222 -0.03527 -0.03307 -3.08572 D38 1.24876 -0.00227 -0.04332 -0.06218 -0.10571 1.14305 D39 -1.14260 0.00228 -0.01028 -0.04278 -0.05270 -1.19530 D40 -3.07817 0.00048 -0.02702 -0.03883 -0.06602 3.13900 D41 -1.89424 -0.00194 -0.05705 -0.02222 -0.07947 -1.97371 D42 1.99759 0.00261 -0.02401 -0.00282 -0.02646 1.97113 D43 0.06202 0.00082 -0.04076 0.00114 -0.03978 0.02224 D44 0.27863 0.00246 0.02538 -0.00252 0.02267 0.30130 D45 -2.99086 0.00311 0.03672 0.00460 0.04105 -2.94981 D46 2.66180 -0.00286 -0.01399 -0.00493 -0.01855 2.64325 D47 -0.60769 -0.00221 -0.00265 0.00220 -0.00017 -0.60787 D48 -1.63530 -0.00135 0.00033 -0.01390 -0.01361 -1.64891 D49 1.37839 -0.00070 0.01167 -0.00677 0.00476 1.38316 D50 -1.70546 -0.00394 -0.02338 -0.03120 -0.05424 -1.75969 D51 1.41561 -0.00431 -0.04397 0.01366 -0.03094 1.38468 D52 2.17835 0.00114 0.01092 -0.01708 -0.00556 2.17279 D53 -0.98376 0.00078 -0.00967 0.02778 0.01774 -0.96602 D54 0.18906 -0.00071 -0.00063 -0.02696 -0.02708 0.16198 D55 -2.97306 -0.00107 -0.02122 0.01790 -0.00378 -2.97684 D56 3.03694 0.00023 0.01338 0.00319 0.01659 3.05353 D57 -0.10305 0.00013 0.01525 0.00060 0.01589 -0.08716 D58 0.02059 -0.00022 0.00224 -0.00288 -0.00066 0.01993 D59 -3.11940 -0.00033 0.00412 -0.00546 -0.00136 -3.12076 D60 -3.04064 -0.00023 -0.01386 -0.00364 -0.01753 -3.05817 D61 0.09459 -0.00010 -0.01180 -0.00036 -0.01221 0.08238 D62 -0.02326 0.00019 -0.00276 0.00223 -0.00050 -0.02376 D63 3.11197 0.00032 -0.00071 0.00551 0.00482 3.11679 D64 -0.00282 0.00005 -0.00045 0.00037 -0.00007 -0.00288 D65 3.13605 0.00005 0.00005 0.00021 0.00027 3.13632 D66 3.13720 0.00016 -0.00230 0.00290 0.00061 3.13781 D67 -0.00712 0.00015 -0.00180 0.00275 0.00095 -0.00617 D68 -0.01274 0.00018 -0.00089 0.00296 0.00207 -0.01067 D69 3.13212 0.00007 0.00015 0.00158 0.00172 3.13385 D70 3.13160 0.00018 -0.00140 0.00311 0.00173 3.13333 D71 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-0.25644 D89 2.99072 -0.00186 -0.03033 0.08590 0.05511 3.04583 D90 -0.93486 0.00278 0.01042 0.07003 0.08015 -0.85471 D91 2.25697 0.00341 0.00101 0.11156 0.11221 2.36919 D92 -3.10246 -0.00034 0.00490 0.01781 0.02272 -3.07974 D93 0.08937 0.00028 -0.00451 0.05933 0.05478 0.14415 D94 1.17129 -0.00135 0.00432 0.00784 0.01253 1.18382 D95 -1.92007 -0.00072 -0.00509 0.04937 0.04459 -1.87547 D96 -3.08559 0.00003 -0.01507 0.01753 0.00214 -3.08345 D97 0.04070 0.00042 -0.01400 0.02665 0.01237 0.05308 D98 0.00603 -0.00052 -0.00564 -0.02358 -0.02922 -0.02320 D99 3.13231 -0.00013 -0.00457 -0.01446 -0.01899 3.11333 D100 3.07843 -0.00020 0.01531 -0.01879 -0.00386 3.07458 D101 -0.05780 -0.00045 0.01234 -0.02536 -0.01333 -0.07113 D102 -0.01453 0.00051 0.00626 0.02198 0.02829 0.01376 D103 3.13242 0.00026 0.00329 0.01541 0.01881 -3.13195 D104 0.00235 0.00024 0.00138 0.01106 0.01236 0.01470 D105 3.13844 0.00020 0.00127 0.00766 0.00894 -3.13580 D106 -3.12406 -0.00015 0.00033 0.00206 0.00222 -3.12184 D107 0.01204 -0.00018 0.00023 -0.00134 -0.00120 0.01084 D108 -0.00236 0.00007 0.00236 0.00352 0.00591 0.00355 D109 -3.13843 -0.00013 0.00012 -0.00405 -0.00389 3.14086 D110 -3.13844 0.00010 0.00246 0.00693 0.00934 -3.12910 D111 0.00867 -0.00009 0.00022 -0.00064 -0.00046 0.00821 D112 -0.00606 -0.00008 -0.00175 -0.00518 -0.00688 -0.01295 D113 -3.13790 -0.00010 -0.00230 -0.00536 -0.00768 3.13761 D114 3.13001 0.00012 0.00049 0.00239 0.00292 3.13293 D115 -0.00182 0.00009 -0.00006 0.00221 0.00213 0.00030 D116 0.01469 -0.00022 -0.00261 -0.00781 -0.01046 0.00422 D117 -3.13227 0.00003 0.00036 -0.00123 -0.00099 -3.13326 D118 -3.13662 -0.00020 -0.00207 -0.00762 -0.00967 3.13689 D119 -0.00039 0.00005 0.00091 -0.00104 -0.00020 -0.00059 D120 2.05811 0.00171 -0.04370 0.14244 0.09908 2.15718 D121 -1.15692 0.00011 -0.04730 0.07854 0.03158 -1.12534 D122 -1.04374 -0.00111 -0.02345 -0.07179 -0.09558 -1.13932 D123 2.02442 -0.00272 -0.02705 -0.13569 -0.16308 1.86134 D124 3.05951 -0.00026 0.00620 -0.02609 -0.01965 3.03986 D125 -0.07449 -0.00069 0.00211 -0.03435 -0.03202 -0.10651 D126 -0.00948 0.00119 0.00971 0.03679 0.04644 0.03696 D127 3.13972 0.00075 0.00563 0.02853 0.03406 -3.10941 D128 -3.04349 0.00055 -0.00758 0.02718 0.01981 -3.02367 D129 0.07614 0.00051 -0.00673 0.02913 0.02257 0.09871 D130 0.02431 -0.00110 -0.01113 -0.03731 -0.04842 -0.02412 D131 -3.13925 -0.00114 -0.01028 -0.03537 -0.04567 3.09827 D132 -0.00693 -0.00052 -0.00220 -0.01407 -0.01626 -0.02318 D133 3.14040 -0.00048 -0.00272 -0.01272 -0.01546 3.12494 D134 3.12705 -0.00009 0.00189 -0.00581 -0.00385 3.12321 D135 -0.00880 -0.00005 0.00138 -0.00447 -0.00305 -0.01185 D136 0.00851 -0.00021 -0.00393 -0.00820 -0.01217 -0.00366 D137 -3.13834 0.00021 -0.00078 0.00435 0.00355 -3.13479 D138 -3.13884 -0.00026 -0.00341 -0.00956 -0.01297 3.13138 D139 -0.00251 0.00016 -0.00026 0.00300 0.00275 0.00024 D140 0.00636 0.00029 0.00251 0.00765 0.01015 0.01651 D141 -3.13869 0.00044 0.00371 0.01423 0.01798 -3.12072 D142 -3.12997 -0.00013 -0.00064 -0.00490 -0.00557 -3.13554 D143 0.00816 0.00002 0.00057 0.00167 0.00226 0.01042 D144 -0.02279 0.00036 0.00504 0.01514 0.02024 -0.00255 D145 3.14058 0.00040 0.00421 0.01324 0.01754 -3.12506 D146 3.12224 0.00021 0.00384 0.00860 0.01245 3.13469 D147 0.00244 0.00024 0.00301 0.00670 0.00975 0.01219 Item Value Threshold Converged? Maximum Force 0.017748 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 1.117391 0.001800 NO RMS Displacement 0.252695 0.001200 NO Predicted change in Energy=-5.160733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549825 2.498794 1.276342 2 6 0 -3.959408 2.784362 0.742867 3 1 0 -4.368004 3.667099 1.236243 4 1 0 -3.937407 2.965136 -0.330419 5 1 0 -4.622796 1.941938 0.944474 6 6 0 -1.628046 3.701842 1.036777 7 1 0 -0.626602 3.498512 1.419442 8 1 0 -1.558740 3.929588 -0.025649 9 1 0 -2.021346 4.577517 1.554798 10 6 0 -2.617084 2.186172 2.774316 11 1 0 -1.624959 1.967287 3.172913 12 1 0 -3.018908 3.043144 3.314548 13 1 0 -3.264385 1.328479 2.964783 14 7 0 -1.997892 1.290512 0.627746 15 6 0 -1.777732 1.123378 -0.680814 16 6 0 -1.191257 -0.250371 -1.113274 17 6 0 -2.106560 -1.444988 -0.885262 18 6 0 -3.471335 -1.268756 -0.671462 19 6 0 -4.318739 -2.365556 -0.567812 20 6 0 -3.814220 -3.654182 -0.679864 21 6 0 -2.455597 -3.837344 -0.909463 22 6 0 -1.611274 -2.741323 -1.017240 23 1 0 -0.557535 -2.900480 -1.206881 24 1 0 -2.050216 -4.836328 -1.007746 25 1 0 -4.472917 -4.508385 -0.592012 26 1 0 -5.375942 -2.207936 -0.396660 27 1 0 -3.885424 -0.272893 -0.584713 28 7 0 0.202501 -0.478153 -0.670248 29 6 0 1.265085 -0.271858 -1.676571 30 6 0 2.196850 0.889852 -1.409848 31 6 0 1.693264 2.150272 -1.091547 32 6 0 2.549738 3.228188 -0.915441 33 6 0 3.921686 3.063569 -1.072702 34 6 0 4.429231 1.815791 -1.411013 35 6 0 3.570491 0.735726 -1.575770 36 1 0 3.973803 -0.235995 -1.831944 37 1 0 5.495325 1.678762 -1.539209 38 1 0 4.589518 3.904308 -0.936037 39 1 0 2.144940 4.200014 -0.663198 40 1 0 0.625358 2.293158 -0.984876 41 1 0 1.828430 -1.190626 -1.847441 42 1 0 0.735438 -0.062748 -2.606126 43 6 0 0.457269 -0.861294 0.606778 44 6 0 1.813605 -1.407391 0.944421 45 6 0 2.551222 -0.794243 1.954839 46 6 0 3.753283 -1.346779 2.372690 47 6 0 4.213593 -2.529384 1.804484 48 6 0 3.464999 -3.160421 0.819255 49 6 0 2.268557 -2.601185 0.388241 50 1 0 1.683633 -3.107476 -0.369085 51 1 0 3.809100 -4.091343 0.387287 52 1 0 5.148407 -2.962587 2.135906 53 1 0 4.328598 -0.856694 3.147311 54 1 0 2.184398 0.116890 2.408746 55 8 0 -0.432365 -0.932082 1.457364 56 1 0 -1.113810 -0.128006 -2.194573 57 8 0 -2.027270 1.954358 -1.551871 58 1 0 -1.689900 0.527717 1.226129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1902678 0.1355110 0.1011372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2956.3406735326 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.03D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.76D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997852 -0.058812 0.008721 -0.027504 Ang= -7.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2994 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2583 1096. Error on total polarization charges = 0.02345 SCF Done: E(RB3LYP) = -1267.99357000 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001985822 -0.000280061 0.000784417 2 6 -0.000101777 0.000287138 0.000473465 3 1 0.000777004 -0.000200835 0.000534601 4 1 0.000098775 -0.000013853 0.000576085 5 1 -0.000325790 -0.000620843 0.000459366 6 6 -0.000221382 0.000326284 -0.000119823 7 1 0.000214629 0.000234145 -0.000615168 8 1 0.000161434 0.000584423 -0.000051047 9 1 0.000815027 0.000124123 0.000300583 10 6 0.000192273 0.000111077 0.000079617 11 1 0.000308806 -0.000080335 -0.000915749 12 1 0.000571037 -0.000193299 0.000194072 13 1 -0.000275833 -0.000902099 0.000132175 14 7 0.001059391 -0.001011067 -0.002793314 15 6 -0.003704274 -0.004771267 -0.001781704 16 6 -0.000313993 0.003579022 0.000895494 17 6 0.000538778 0.000662682 0.001205805 18 6 0.000408006 0.000035209 0.000825239 19 6 0.000017254 -0.001061612 0.001472283 20 6 -0.000726557 -0.001328096 0.000627316 21 6 -0.001238797 -0.000432033 -0.000995419 22 6 -0.000599933 0.000418369 -0.000616720 23 1 -0.000193554 -0.000210657 0.000349874 24 1 -0.000576018 -0.000296887 -0.000388356 25 1 -0.000485475 -0.000579660 0.000253073 26 1 0.000053866 -0.000464559 0.000644657 27 1 0.000006715 -0.000386642 0.000138611 28 7 0.001982900 0.002059448 0.001159065 29 6 -0.000384406 0.003055914 0.002261635 30 6 -0.002032395 0.000382002 -0.000050430 31 6 0.001025172 -0.001306185 0.000709292 32 6 0.001211334 0.000248750 0.000888203 33 6 0.000899162 0.001406646 -0.000732462 34 6 0.000403624 0.000804574 -0.001713392 35 6 -0.000982396 -0.001018241 -0.000559859 36 1 -0.000825830 -0.000330368 -0.000535387 37 1 -0.000045686 0.000397906 -0.000699308 38 1 0.000517876 0.000531934 -0.000283423 39 1 0.000655045 0.000167802 0.000343598 40 1 0.000566203 0.000323410 -0.000155239 41 1 0.002633184 -0.000690389 -0.000577181 42 1 -0.001812952 0.000337580 -0.001732348 43 6 -0.017436965 -0.005367993 -0.001337420 44 6 0.005784327 0.000179058 -0.000416057 45 6 0.000700359 0.000980113 -0.000339076 46 6 0.001665116 0.000123013 -0.001327265 47 6 0.000177207 -0.000225025 -0.001698581 48 6 -0.001311498 -0.000198663 -0.000332188 49 6 -0.001383614 0.001262299 0.001726332 50 1 -0.000483249 0.000309418 -0.000231762 51 1 -0.000593107 -0.000088468 -0.000105502 52 1 -0.000052901 0.000013520 -0.000731199 53 1 0.000594869 -0.000009714 -0.000548317 54 1 0.000828092 0.000106494 0.000184400 55 8 0.008958211 -0.000537150 0.002210429 56 1 0.000672101 -0.001678017 0.000057356 57 8 0.000438733 0.004269896 0.002887411 58 1 -0.000813950 0.000961766 0.000009241 ------------------------------------------------------------------- Cartesian Forces: Max 0.017436965 RMS 0.001941027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007774051 RMS 0.001522444 Search for a local minimum. Step number 5 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.78D-04 DEPred=-5.16D-03 R= 1.70D-01 Trust test= 1.70D-01 RLast= 5.03D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00344 0.00355 0.00405 0.00581 Eigenvalues --- 0.00657 0.00874 0.00878 0.00944 0.01224 Eigenvalues --- 0.01267 0.01455 0.01541 0.01599 0.01681 Eigenvalues --- 0.01854 0.02137 0.02247 0.02256 0.02267 Eigenvalues --- 0.02269 0.02274 0.02277 0.02279 0.02287 Eigenvalues --- 0.02292 0.02293 0.02294 0.02295 0.02299 Eigenvalues --- 0.02300 0.02300 0.02301 0.02304 0.02305 Eigenvalues --- 0.02305 0.02306 0.02308 0.02312 0.02314 Eigenvalues --- 0.02563 0.02832 0.03276 0.04624 0.05229 Eigenvalues --- 0.05338 0.05529 0.05562 0.05566 0.05678 Eigenvalues --- 0.05688 0.05698 0.05924 0.06123 0.06529 Eigenvalues --- 0.06696 0.07347 0.10428 0.13458 0.14956 Eigenvalues --- 0.15216 0.15496 0.15984 0.15993 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.17988 0.20214 0.21873 0.21989 Eigenvalues --- 0.21999 0.21999 0.21999 0.22000 0.22025 Eigenvalues --- 0.22115 0.23383 0.23410 0.23503 0.24324 Eigenvalues --- 0.24702 0.24845 0.24865 0.24932 0.24988 Eigenvalues --- 0.25628 0.27459 0.29191 0.29308 0.29672 Eigenvalues --- 0.30735 0.31490 0.32732 0.33068 0.33885 Eigenvalues --- 0.34279 0.34636 0.34814 0.34999 0.35053 Eigenvalues --- 0.35071 0.35130 0.35183 0.35193 0.35200 Eigenvalues --- 0.35225 0.35485 0.35868 0.35920 0.35940 Eigenvalues --- 0.35962 0.35967 0.35979 0.35987 0.36004 Eigenvalues --- 0.36008 0.36011 0.36018 0.36019 0.36038 Eigenvalues --- 0.36073 0.36210 0.36752 0.37283 0.43435 Eigenvalues --- 0.43508 0.43528 0.43548 0.43577 0.43594 Eigenvalues --- 0.44673 0.46974 0.47689 0.47725 0.47772 Eigenvalues --- 0.47939 0.47978 0.48303 0.48353 0.48392 Eigenvalues --- 0.48461 0.48552 0.48589 0.54073 0.57631 Eigenvalues --- 0.65718 0.91141 0.94912 RFO step: Lambda=-1.28870018D-03 EMin= 2.43534880D-03 Quartic linear search produced a step of -0.45006. Iteration 1 RMS(Cart)= 0.15573663 RMS(Int)= 0.00429934 Iteration 2 RMS(Cart)= 0.01101644 RMS(Int)= 0.00008997 Iteration 3 RMS(Cart)= 0.00005577 RMS(Int)= 0.00008852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89878 0.00203 0.00509 -0.00119 0.00390 2.90269 R2 2.89960 0.00166 0.00451 -0.00130 0.00321 2.90281 R3 2.89454 0.00142 0.00343 -0.00005 0.00338 2.89792 R4 2.79351 0.00459 0.01149 -0.00105 0.01043 2.80394 R5 2.06110 0.00094 0.00269 -0.00032 0.00237 2.06346 R6 2.05720 0.00015 0.00127 -0.00051 0.00076 2.05797 R7 2.06180 0.00079 0.00239 -0.00051 0.00188 2.06368 R8 2.06202 0.00065 0.00191 -0.00032 0.00159 2.06362 R9 2.05748 0.00038 0.00142 -0.00038 0.00104 2.05852 R10 2.06131 0.00086 0.00263 -0.00038 0.00225 2.06356 R11 2.06240 0.00094 0.00282 -0.00064 0.00218 2.06458 R12 2.05947 0.00061 0.00173 -0.00009 0.00164 2.06110 R13 2.06224 0.00092 0.00283 -0.00065 0.00218 2.06442 R14 2.52739 0.00383 0.00501 -0.00110 0.00390 2.53129 R15 1.92231 -0.00051 -0.00249 0.00178 -0.00072 1.92159 R16 2.93861 0.00092 0.00784 -0.00433 0.00351 2.94212 R17 2.32332 0.00515 0.00631 -0.00015 0.00616 2.32948 R18 2.87641 0.00529 0.01242 -0.00224 0.01018 2.88659 R19 2.79700 0.00507 0.01807 -0.00680 0.01127 2.80827 R20 2.06160 -0.00165 -0.00667 0.00281 -0.00387 2.05773 R21 2.63166 0.00318 0.00488 -0.00052 0.00436 2.63602 R22 2.63426 0.00253 0.00469 -0.00079 0.00390 2.63816 R23 2.62652 0.00282 0.00508 -0.00052 0.00457 2.63109 R24 2.04470 -0.00003 0.00131 -0.00068 0.00063 2.04533 R25 2.62370 0.00156 0.00384 -0.00092 0.00292 2.62662 R26 2.04563 0.00078 0.00201 -0.00035 0.00166 2.04730 R27 2.62673 0.00191 0.00461 -0.00106 0.00355 2.63028 R28 2.04515 0.00079 0.00208 -0.00040 0.00168 2.04683 R29 2.62240 0.00253 0.00443 -0.00036 0.00407 2.62648 R30 2.04576 0.00075 0.00197 -0.00037 0.00160 2.04737 R31 2.04550 -0.00036 0.00096 -0.00098 -0.00001 2.04549 R32 2.79291 0.00421 0.01426 -0.00295 0.01130 2.80422 R33 2.56509 0.00316 0.00619 -0.00070 0.00549 2.57058 R34 2.85899 0.00299 0.00599 -0.00036 0.00563 2.86462 R35 2.06204 -0.00147 -0.00137 -0.00195 -0.00332 2.05872 R36 2.06000 -0.00046 -0.00359 0.00230 -0.00129 2.05870 R37 2.63451 0.00294 0.00530 -0.00094 0.00437 2.63887 R38 2.63084 0.00247 0.00365 0.00009 0.00374 2.63459 R39 2.62289 0.00262 0.00478 -0.00073 0.00405 2.62694 R40 2.04599 -0.00019 0.00177 -0.00105 0.00072 2.04671 R41 2.62806 0.00231 0.00490 -0.00092 0.00398 2.63204 R42 2.04574 0.00076 0.00207 -0.00042 0.00165 2.04739 R43 2.62462 0.00179 0.00416 -0.00104 0.00312 2.62774 R44 2.04538 0.00079 0.00207 -0.00037 0.00170 2.04708 R45 2.62605 0.00292 0.00522 -0.00057 0.00465 2.63071 R46 2.04559 0.00080 0.00212 -0.00037 0.00175 2.04734 R47 2.04626 0.00103 0.00250 -0.00059 0.00191 2.04817 R48 2.83577 0.00319 0.00432 0.00181 0.00613 2.84190 R49 2.32978 0.00481 0.00481 0.00015 0.00495 2.33473 R50 2.63274 0.00320 0.00431 0.00006 0.00436 2.63711 R51 2.63307 0.00192 0.00361 -0.00049 0.00312 2.63619 R52 2.62178 0.00248 0.00428 -0.00045 0.00383 2.62562 R53 2.04471 0.00083 0.00204 -0.00037 0.00167 2.04638 R54 2.62754 0.00190 0.00488 -0.00129 0.00359 2.63113 R55 2.04511 0.00080 0.00205 -0.00032 0.00173 2.04684 R56 2.62480 0.00257 0.00450 -0.00063 0.00388 2.62868 R57 2.04526 0.00073 0.00197 -0.00037 0.00160 2.04685 R58 2.62529 0.00221 0.00475 -0.00101 0.00374 2.62903 R59 2.04546 0.00059 0.00170 -0.00035 0.00135 2.04681 R60 2.04581 0.00025 0.00161 -0.00090 0.00070 2.04651 A1 1.93026 0.00005 0.00098 0.00040 0.00139 1.93164 A2 1.91533 -0.00034 -0.00166 -0.00005 -0.00171 1.91362 A3 1.92055 0.00051 0.00266 0.00012 0.00279 1.92334 A4 1.91675 -0.00003 -0.00160 0.00027 -0.00134 1.91541 A5 1.92629 -0.00003 0.00186 -0.00152 0.00035 1.92664 A6 1.85320 -0.00017 -0.00242 0.00080 -0.00163 1.85157 A7 1.91516 0.00002 -0.00140 0.00046 -0.00094 1.91422 A8 1.93394 0.00074 0.00429 -0.00008 0.00421 1.93815 A9 1.92913 0.00022 0.00139 -0.00033 0.00107 1.93021 A10 1.89563 -0.00036 -0.00144 -0.00010 -0.00154 1.89409 A11 1.88971 -0.00027 -0.00161 -0.00033 -0.00195 1.88777 A12 1.89936 -0.00038 -0.00144 0.00038 -0.00105 1.89831 A13 1.92889 0.00020 0.00136 -0.00030 0.00107 1.92996 A14 1.93328 0.00061 0.00436 -0.00068 0.00369 1.93697 A15 1.91630 0.00006 -0.00138 0.00071 -0.00067 1.91564 A16 1.89944 -0.00037 -0.00179 0.00023 -0.00155 1.89789 A17 1.89016 -0.00020 -0.00138 -0.00017 -0.00155 1.88861 A18 1.89488 -0.00033 -0.00137 0.00022 -0.00116 1.89372 A19 1.93713 0.00024 0.00241 -0.00065 0.00177 1.93890 A20 1.91823 0.00010 -0.00121 0.00082 -0.00039 1.91784 A21 1.93600 0.00027 0.00248 -0.00066 0.00183 1.93783 A22 1.88792 -0.00022 -0.00175 0.00010 -0.00166 1.88627 A23 1.89424 -0.00019 -0.00063 0.00036 -0.00025 1.89399 A24 1.88894 -0.00022 -0.00152 0.00006 -0.00147 1.88747 A25 2.20544 0.00321 0.00857 -0.00118 0.00740 2.21284 A26 2.05767 -0.00052 -0.00044 0.00162 0.00119 2.05887 A27 2.01750 -0.00270 -0.00864 -0.00035 -0.00898 2.00852 A28 2.03150 -0.00107 0.01208 -0.00600 0.00611 2.03761 A29 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3.12926 0.00025 0.00291 0.00541 0.00832 3.13758 D20 -1.06627 0.00019 0.00147 0.00565 0.00712 -1.05914 D21 1.02194 0.00015 0.00037 0.00583 0.00620 1.02814 D22 -1.02852 0.00007 0.00203 0.00605 0.00807 -1.02044 D23 1.05914 0.00002 0.00059 0.00629 0.00688 1.06602 D24 -3.13584 -0.00002 -0.00051 0.00647 0.00596 -3.12988 D25 1.05416 -0.00008 0.00200 0.00484 0.00684 1.06100 D26 -3.14137 -0.00013 0.00057 0.00508 0.00565 -3.13572 D27 -1.05316 -0.00017 -0.00054 0.00526 0.00473 -1.04843 D28 1.06144 0.00048 0.00662 0.00529 0.01190 1.07334 D29 -2.16098 0.00024 -0.00106 0.00675 0.00570 -2.15529 D30 -1.07367 0.00009 0.00232 0.00573 0.00805 -1.06562 D31 1.98710 -0.00015 -0.00536 0.00719 0.00184 1.98894 D32 3.13310 0.00024 0.00466 0.00576 0.01041 -3.13968 D33 -0.08932 0.00001 -0.00302 0.00722 0.00420 -0.08512 D34 -3.13823 -0.00054 -0.00497 -0.00160 -0.00658 3.13837 D35 -0.02333 0.00070 0.00772 -0.00663 0.00109 -0.02224 D36 0.08256 -0.00038 0.00219 -0.00311 -0.00091 0.08165 D37 -3.08572 0.00086 0.01488 -0.00814 0.00675 -3.07897 D38 1.14305 0.00215 0.04758 0.09249 0.14007 1.28311 D39 -1.19530 0.00126 0.02372 0.11243 0.13611 -1.05919 D40 3.13900 0.00079 0.02971 0.10422 0.13397 -3.01022 D41 -1.97371 0.00099 0.03577 0.09715 0.13292 -1.84079 D42 1.97113 0.00010 0.01191 0.11709 0.12896 2.10009 D43 0.02224 -0.00036 0.01790 0.10888 0.12682 0.14906 D44 0.30130 0.00076 -0.01020 -0.02366 -0.03377 0.26753 D45 -2.94981 0.00046 -0.01847 -0.01524 -0.03359 -2.98340 D46 2.64325 -0.00154 0.00835 -0.04106 -0.03286 2.61039 D47 -0.60787 -0.00184 0.00008 -0.03263 -0.03267 -0.64054 D48 -1.64891 0.00045 0.00613 -0.03294 -0.02680 -1.67571 D49 1.38316 0.00015 -0.00214 -0.02452 -0.02661 1.35655 D50 -1.75969 -0.00077 0.02441 0.02645 0.05079 -1.70891 D51 1.38468 -0.00156 0.01392 0.02622 0.04020 1.42487 D52 2.17279 0.00010 0.00250 0.04810 0.05055 2.22334 D53 -0.96602 -0.00069 -0.00798 0.04787 0.03996 -0.92606 D54 0.16198 -0.00024 0.01219 0.03627 0.04840 0.21037 D55 -2.97684 -0.00103 0.00170 0.03604 0.03780 -2.93904 D56 3.05353 -0.00011 -0.00746 0.00267 -0.00480 3.04872 D57 -0.08716 -0.00018 -0.00715 -0.00067 -0.00784 -0.09500 D58 0.01993 0.00001 0.00030 -0.00563 -0.00532 0.01461 D59 -3.12076 -0.00005 0.00061 -0.00897 -0.00835 -3.12911 D60 -3.05817 0.00008 0.00789 -0.00330 0.00460 -3.05357 D61 0.08238 -0.00001 0.00549 -0.00278 0.00273 0.08511 D62 -0.02376 -0.00001 0.00023 0.00496 0.00517 -0.01859 D63 3.11679 -0.00010 -0.00217 0.00548 0.00330 3.12009 D64 -0.00288 -0.00003 0.00003 0.00139 0.00142 -0.00146 D65 3.13632 -0.00002 -0.00012 0.00075 0.00063 3.13695 D66 3.13781 0.00004 -0.00028 0.00470 0.00442 -3.14096 D67 -0.00617 0.00005 -0.00043 0.00406 0.00363 -0.00254 D68 -0.01067 0.00000 -0.00093 0.00360 0.00267 -0.00800 D69 3.13385 0.00004 -0.00078 0.00184 0.00107 3.13491 D70 3.13333 -0.00000 -0.00078 0.00424 0.00346 3.13679 D71 -0.00534 0.00004 -0.00062 0.00248 0.00186 -0.00348 D72 0.00687 0.00000 0.00146 -0.00427 -0.00281 0.00406 D73 -3.13206 0.00004 0.00095 -0.00304 -0.00209 -3.13415 D74 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-3.07974 0.00088 -0.01022 0.02680 0.01652 -3.06322 D93 0.14415 0.00035 -0.02466 0.02683 0.00213 0.14628 D94 1.18382 0.00173 -0.00564 0.02278 0.01709 1.20091 D95 -1.87547 0.00120 -0.02007 0.02281 0.00270 -1.87278 D96 -3.08345 -0.00005 -0.00096 -0.00056 -0.00146 -3.08490 D97 0.05308 -0.00018 -0.00557 0.00404 -0.00146 0.05162 D98 -0.02320 0.00040 0.01315 -0.00052 0.01263 -0.01057 D99 3.11333 0.00028 0.00855 0.00408 0.01262 3.12595 D100 3.07458 0.00043 0.00174 0.00253 0.00435 3.07892 D101 -0.07113 0.00035 0.00600 -0.00290 0.00317 -0.06796 D102 0.01376 -0.00031 -0.01273 0.00250 -0.01024 0.00352 D103 -3.13195 -0.00038 -0.00847 -0.00293 -0.01142 3.13982 D104 0.01470 -0.00017 -0.00556 0.00010 -0.00545 0.00925 D105 -3.13580 -0.00014 -0.00402 0.00073 -0.00330 -3.13910 D106 -3.12184 -0.00005 -0.00100 -0.00450 -0.00546 -3.12730 D107 0.01084 -0.00001 0.00054 -0.00387 -0.00331 0.00754 D108 0.00355 -0.00013 -0.00266 -0.00160 -0.00426 -0.00071 D109 3.14086 0.00003 0.00175 -0.00143 0.00031 3.14117 D110 -3.12910 -0.00017 -0.00421 -0.00223 -0.00643 -3.13552 D111 0.00821 -0.00001 0.00021 -0.00206 -0.00185 0.00636 D112 -0.01295 0.00023 0.00310 0.00356 0.00665 -0.00630 D113 3.13761 0.00018 0.00345 0.00192 0.00537 -3.14020 D114 3.13293 0.00006 -0.00131 0.00339 0.00207 3.13500 D115 0.00030 0.00001 -0.00096 0.00174 0.00079 0.00109 D116 0.00422 -0.00001 0.00471 -0.00405 0.00067 0.00489 D117 -3.13326 0.00007 0.00044 0.00138 0.00185 -3.13141 D118 3.13689 0.00004 0.00435 -0.00241 0.00194 3.13883 D119 -0.00059 0.00012 0.00009 0.00302 0.00312 0.00253 D120 2.15718 -0.00391 -0.04459 -0.00818 -0.05300 2.10419 D121 -1.12534 -0.00322 -0.01421 -0.01781 -0.03223 -1.15756 D122 -1.13932 0.00382 0.04302 0.04879 0.09202 -1.04730 D123 1.86134 0.00450 0.07340 0.03916 0.11279 1.97413 D124 3.03986 0.00021 0.00884 0.00103 0.00976 3.04962 D125 -0.10651 0.00031 0.01441 -0.00439 0.00992 -0.09658 D126 0.03696 -0.00048 -0.02090 0.01006 -0.01081 0.02615 D127 -3.10941 -0.00038 -0.01533 0.00464 -0.01064 -3.12005 D128 -3.02367 -0.00027 -0.00892 0.00203 -0.00697 -3.03065 D129 0.09871 -0.00029 -0.01016 0.00297 -0.00726 0.09145 D130 -0.02412 0.00055 0.02179 -0.00762 0.01416 -0.00996 D131 3.09827 0.00053 0.02055 -0.00668 0.01387 3.11214 D132 -0.02318 0.00012 0.00732 -0.00643 0.00089 -0.02229 D133 3.12494 0.00013 0.00696 -0.00543 0.00154 3.12649 D134 3.12321 0.00002 0.00173 -0.00098 0.00072 3.12392 D135 -0.01185 0.00004 0.00137 0.00002 0.00137 -0.01048 D136 -0.00366 0.00018 0.00548 0.00026 0.00575 0.00209 D137 -3.13479 -0.00001 -0.00160 0.00347 0.00187 -3.13292 D138 3.13138 0.00016 0.00584 -0.00074 0.00509 3.13647 D139 0.00024 -0.00002 -0.00124 0.00246 0.00122 0.00146 D140 0.01651 -0.00011 -0.00457 0.00216 -0.00241 0.01410 D141 -3.12072 -0.00020 -0.00809 0.00294 -0.00518 -3.12589 D142 -3.13554 0.00007 0.00250 -0.00105 0.00146 -3.13407 D143 0.01042 -0.00002 -0.00102 -0.00027 -0.00130 0.00912 D144 -0.00255 -0.00024 -0.00911 0.00157 -0.00757 -0.01013 D145 -3.12506 -0.00023 -0.00790 0.00061 -0.00733 -3.13239 D146 3.13469 -0.00015 -0.00560 0.00080 -0.00482 3.12987 D147 0.01219 -0.00015 -0.00439 -0.00016 -0.00458 0.00761 Item Value Threshold Converged? Maximum Force 0.007774 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.671118 0.001800 NO RMS Displacement 0.161987 0.001200 NO Predicted change in Energy=-2.215727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210334 2.727137 1.214207 2 6 0 -3.684081 3.019425 0.894767 3 1 0 -3.988087 3.949150 1.380071 4 1 0 -3.838675 3.122649 -0.178280 5 1 0 -4.324197 2.216422 1.266274 6 6 0 -1.311584 3.872061 0.723279 7 1 0 -0.265493 3.667741 0.960873 8 1 0 -1.405902 4.007695 -0.353440 9 1 0 -1.597857 4.803432 1.216266 10 6 0 -2.037134 2.544744 2.726954 11 1 0 -0.996106 2.331295 2.980567 12 1 0 -2.331826 3.457191 3.246762 13 1 0 -2.659169 1.726429 3.096915 14 7 0 -1.796773 1.443578 0.595298 15 6 0 -1.783603 1.150790 -0.711747 16 6 0 -1.298869 -0.275380 -1.105465 17 6 0 -2.287289 -1.399689 -0.801712 18 6 0 -3.624547 -1.123286 -0.516832 19 6 0 -4.544538 -2.154816 -0.349225 20 6 0 -4.141999 -3.480096 -0.465630 21 6 0 -2.811952 -3.764915 -0.760918 22 6 0 -1.896278 -2.733476 -0.932436 23 1 0 -0.868725 -2.974111 -1.173010 24 1 0 -2.484864 -4.792865 -0.861576 25 1 0 -4.855991 -4.283089 -0.329233 26 1 0 -5.577291 -1.917131 -0.124183 27 1 0 -3.961999 -0.099396 -0.420745 28 7 0 0.097892 -0.573665 -0.694989 29 6 0 1.159517 -0.414030 -1.719445 30 6 0 2.171708 0.684539 -1.461502 31 6 0 1.768650 1.981740 -1.137719 32 6 0 2.707422 2.993197 -0.970137 33 6 0 4.064133 2.724618 -1.134871 34 6 0 4.473612 1.437968 -1.467220 35 6 0 3.531637 0.425350 -1.626136 36 1 0 3.859240 -0.577152 -1.875902 37 1 0 5.526598 1.218182 -1.596393 38 1 0 4.795313 3.513202 -1.004565 39 1 0 2.379176 3.994128 -0.716726 40 1 0 0.716130 2.208197 -1.019559 41 1 0 1.674906 -1.361015 -1.875813 42 1 0 0.640102 -0.192201 -2.651021 43 6 0 0.363410 -0.966717 0.579923 44 6 0 1.738308 -1.464405 0.931461 45 6 0 2.465851 -0.796484 1.917349 46 6 0 3.691237 -1.296103 2.340772 47 6 0 4.186809 -2.480493 1.802048 48 6 0 3.453103 -3.161802 0.836401 49 6 0 2.234974 -2.653368 0.396907 50 1 0 1.668272 -3.196729 -0.349032 51 1 0 3.826586 -4.091198 0.424222 52 1 0 5.138387 -2.873631 2.138431 53 1 0 4.256526 -0.764386 3.096365 54 1 0 2.073319 0.116016 2.348548 55 8 0 -0.496655 -0.939118 1.466462 56 1 0 -1.254156 -0.198267 -2.190717 57 8 0 -2.141600 1.913909 -1.611220 58 1 0 -1.414991 0.722662 1.202364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1934358 0.1353058 0.1013404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2957.8254360690 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.11D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.54D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999235 0.021503 -0.014493 0.029270 Ang= 4.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45559827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3126 2907. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2845 637. Error on total polarization charges = 0.02350 SCF Done: E(RB3LYP) = -1267.99557765 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000668403 0.000044894 0.000011302 2 6 -0.000134549 -0.000005203 -0.000027889 3 1 0.000117944 -0.000019897 0.000028264 4 1 0.000007706 -0.000026240 0.000113282 5 1 -0.000107441 -0.000079064 0.000047459 6 6 0.000006507 0.000015543 0.000067660 7 1 0.000232238 -0.000051665 0.000026502 8 1 0.000073606 0.000134475 0.000058718 9 1 0.000102211 0.000071275 0.000032200 10 6 0.000081844 -0.000044873 -0.000012399 11 1 0.000044688 0.000015437 -0.000176168 12 1 0.000066266 -0.000009038 0.000033386 13 1 -0.000042739 -0.000123271 0.000005738 14 7 0.000377195 0.000625895 -0.002442421 15 6 -0.001984505 -0.001490226 0.001489371 16 6 0.000853731 0.002577021 -0.001727055 17 6 0.000584794 0.000108672 0.001746049 18 6 0.000253046 -0.000132998 -0.000280733 19 6 0.000093354 -0.000277571 0.000168713 20 6 -0.000044782 -0.000260229 0.000123841 21 6 -0.000096607 -0.000012455 -0.000183860 22 6 -0.000414510 0.000477139 0.000188796 23 1 -0.000058524 0.000045467 -0.000201409 24 1 -0.000083359 -0.000056215 -0.000088753 25 1 -0.000127965 -0.000063816 0.000088262 26 1 0.000018207 -0.000094689 0.000104866 27 1 0.000066982 0.000029386 0.000075664 28 7 -0.000600957 -0.000616584 0.000289885 29 6 -0.000108444 -0.000058942 0.000303257 30 6 -0.000133341 0.000227244 0.000716132 31 6 -0.000048865 -0.000187178 -0.000108586 32 6 0.000254337 0.000015551 0.000135373 33 6 0.000175076 0.000163542 -0.000126054 34 6 0.000040604 0.000077126 -0.000287998 35 6 -0.000148874 -0.000136931 -0.000111000 36 1 -0.000252132 -0.000050540 -0.000146420 37 1 -0.000015414 0.000029296 -0.000119773 38 1 0.000078915 0.000104359 -0.000019641 39 1 0.000110511 0.000039102 0.000057993 40 1 0.000134422 0.000239640 -0.000401256 41 1 0.000748046 -0.000307482 -0.000218386 42 1 -0.000705463 -0.000090962 -0.000324230 43 6 0.000215131 0.001515892 -0.001950357 44 6 -0.001239486 -0.000720891 0.000684963 45 6 0.000425537 0.000072130 0.000162239 46 6 0.000306829 0.000073913 -0.000046751 47 6 -0.000012334 -0.000033312 -0.000262341 48 6 -0.000355055 0.000113357 -0.000132720 49 6 -0.000098679 0.000487967 -0.000185491 50 1 -0.000175837 0.000033945 0.000096143 51 1 -0.000091445 -0.000036463 -0.000034655 52 1 -0.000015302 0.000002253 -0.000120652 53 1 0.000095246 0.000016585 -0.000018702 54 1 0.000101717 -0.000069305 0.000093341 55 8 0.002012748 0.000075353 0.001309140 56 1 -0.000572630 -0.000247266 -0.000387914 57 8 -0.000075540 -0.000098618 0.000493552 58 1 -0.000603065 -0.002030534 0.001391524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577021 RMS 0.000569440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003617315 RMS 0.000551985 Search for a local minimum. Step number 6 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.01D-03 DEPred=-2.22D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 5.0454D-01 1.2905D+00 Trust test= 9.06D-01 RLast= 4.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00349 0.00365 0.00405 0.00534 Eigenvalues --- 0.00665 0.00849 0.00874 0.00942 0.01239 Eigenvalues --- 0.01295 0.01459 0.01592 0.01641 0.01748 Eigenvalues --- 0.01863 0.02125 0.02246 0.02256 0.02267 Eigenvalues --- 0.02269 0.02274 0.02277 0.02279 0.02286 Eigenvalues --- 0.02292 0.02293 0.02294 0.02295 0.02298 Eigenvalues --- 0.02299 0.02300 0.02300 0.02303 0.02304 Eigenvalues --- 0.02305 0.02306 0.02308 0.02308 0.02313 Eigenvalues --- 0.02535 0.02988 0.03520 0.04620 0.05103 Eigenvalues --- 0.05235 0.05489 0.05535 0.05540 0.05613 Eigenvalues --- 0.05686 0.05692 0.05704 0.05975 0.06580 Eigenvalues --- 0.06625 0.07076 0.10510 0.13450 0.14976 Eigenvalues --- 0.15213 0.15490 0.15985 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16018 0.18047 0.20131 0.21849 0.21990 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.22006 Eigenvalues --- 0.22201 0.23393 0.23440 0.23473 0.24255 Eigenvalues --- 0.24711 0.24847 0.24892 0.24954 0.24996 Eigenvalues --- 0.25543 0.27521 0.29168 0.29307 0.29654 Eigenvalues --- 0.30695 0.31442 0.32580 0.33057 0.33686 Eigenvalues --- 0.34263 0.34535 0.34812 0.34998 0.35053 Eigenvalues --- 0.35071 0.35121 0.35183 0.35193 0.35200 Eigenvalues --- 0.35223 0.35398 0.35869 0.35920 0.35938 Eigenvalues --- 0.35961 0.35966 0.35979 0.35986 0.36004 Eigenvalues --- 0.36008 0.36011 0.36012 0.36018 0.36036 Eigenvalues --- 0.36060 0.36097 0.36752 0.37195 0.43452 Eigenvalues --- 0.43518 0.43540 0.43548 0.43579 0.43596 Eigenvalues --- 0.44666 0.46619 0.47691 0.47708 0.47767 Eigenvalues --- 0.47938 0.47977 0.48303 0.48353 0.48382 Eigenvalues --- 0.48450 0.48552 0.48587 0.54002 0.57925 Eigenvalues --- 0.61854 0.90909 0.94919 RFO step: Lambda=-1.63349240D-03 EMin= 3.43497916D-03 Quartic linear search produced a step of -0.07875. Iteration 1 RMS(Cart)= 0.14492793 RMS(Int)= 0.00330257 Iteration 2 RMS(Cart)= 0.00737386 RMS(Int)= 0.00005605 Iteration 3 RMS(Cart)= 0.00002358 RMS(Int)= 0.00005536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90269 0.00019 -0.00031 0.00076 0.00045 2.90314 R2 2.90281 0.00030 -0.00025 0.00079 0.00054 2.90335 R3 2.89792 0.00027 -0.00027 0.00180 0.00153 2.89945 R4 2.80394 0.00111 -0.00082 0.00523 0.00441 2.80834 R5 2.06346 0.00012 -0.00019 0.00093 0.00075 2.06421 R6 2.05797 0.00003 -0.00006 0.00004 -0.00002 2.05794 R7 2.06368 0.00012 -0.00015 0.00058 0.00043 2.06412 R8 2.06362 -0.00002 -0.00013 0.00029 0.00016 2.06378 R9 2.05852 0.00009 -0.00008 0.00032 0.00023 2.05875 R10 2.06356 0.00011 -0.00018 0.00081 0.00064 2.06420 R11 2.06458 0.00018 -0.00017 0.00068 0.00051 2.06509 R12 2.06110 0.00007 -0.00013 0.00074 0.00061 2.06171 R13 2.06442 0.00013 -0.00017 0.00060 0.00042 2.06485 R14 2.53129 0.00179 -0.00031 0.00238 0.00208 2.53337 R15 1.92159 0.00029 0.00006 0.00166 0.00172 1.92331 R16 2.94212 -0.00085 -0.00028 -0.00220 -0.00248 2.93964 R17 2.32948 0.00028 -0.00049 0.00269 0.00220 2.33168 R18 2.88659 0.00053 -0.00080 0.00270 0.00190 2.88849 R19 2.80827 0.00095 -0.00089 0.00273 0.00184 2.81011 R20 2.05773 -0.00000 0.00030 0.00061 0.00091 2.05865 R21 2.63602 0.00027 -0.00034 0.00138 0.00104 2.63706 R22 2.63816 0.00039 -0.00031 0.00136 0.00106 2.63922 R23 2.63109 0.00044 -0.00036 0.00189 0.00153 2.63261 R24 2.04533 0.00010 -0.00005 0.00007 0.00002 2.04535 R25 2.62662 0.00026 -0.00023 0.00085 0.00062 2.62724 R26 2.04730 0.00014 -0.00013 0.00062 0.00049 2.04778 R27 2.63028 0.00042 -0.00028 0.00121 0.00092 2.63120 R28 2.04683 0.00015 -0.00013 0.00060 0.00047 2.04730 R29 2.62648 0.00034 -0.00032 0.00173 0.00141 2.62788 R30 2.04737 0.00013 -0.00013 0.00057 0.00044 2.04781 R31 2.04549 0.00021 0.00000 -0.00010 -0.00010 2.04539 R32 2.80422 0.00025 -0.00089 0.00183 0.00094 2.80516 R33 2.57058 -0.00048 -0.00043 0.00066 0.00023 2.57080 R34 2.86462 0.00061 -0.00044 0.00268 0.00224 2.86685 R35 2.05872 -0.00037 0.00026 -0.00332 -0.00305 2.05567 R36 2.05870 -0.00001 0.00010 0.00116 0.00126 2.05996 R37 2.63887 0.00020 -0.00034 0.00104 0.00070 2.63957 R38 2.63459 0.00053 -0.00029 0.00219 0.00190 2.63648 R39 2.62694 0.00045 -0.00032 0.00155 0.00123 2.62817 R40 2.04671 -0.00044 -0.00006 -0.00132 -0.00138 2.04533 R41 2.63204 0.00029 -0.00031 0.00123 0.00092 2.63296 R42 2.04739 0.00013 -0.00013 0.00055 0.00042 2.04781 R43 2.62774 0.00024 -0.00025 0.00077 0.00052 2.62825 R44 2.04708 0.00013 -0.00013 0.00058 0.00045 2.04753 R45 2.63071 0.00041 -0.00037 0.00188 0.00151 2.63221 R46 2.04734 0.00012 -0.00014 0.00060 0.00046 2.04780 R47 2.04817 0.00029 -0.00015 0.00092 0.00077 2.04894 R48 2.84190 -0.00019 -0.00048 0.00226 0.00177 2.84367 R49 2.33473 0.00124 -0.00039 0.00306 0.00267 2.33740 R50 2.63711 0.00042 -0.00034 0.00208 0.00174 2.63885 R51 2.63619 0.00050 -0.00025 0.00149 0.00124 2.63744 R52 2.62562 0.00028 -0.00030 0.00140 0.00110 2.62672 R53 2.04638 0.00013 -0.00013 0.00059 0.00046 2.04684 R54 2.63113 0.00048 -0.00028 0.00123 0.00095 2.63208 R55 2.04684 0.00009 -0.00014 0.00055 0.00042 2.04726 R56 2.62868 0.00043 -0.00031 0.00159 0.00129 2.62996 R57 2.04685 0.00012 -0.00013 0.00054 0.00042 2.04727 R58 2.62903 0.00034 -0.00029 0.00115 0.00086 2.62989 R59 2.04681 0.00010 -0.00011 0.00042 0.00032 2.04713 R60 2.04651 0.00020 -0.00006 0.00009 0.00004 2.04655 A1 1.93164 -0.00005 -0.00011 0.00044 0.00033 1.93198 A2 1.91362 0.00011 0.00013 -0.00136 -0.00123 1.91239 A3 1.92334 -0.00024 -0.00022 -0.00075 -0.00097 1.92237 A4 1.91541 -0.00016 0.00011 -0.00081 -0.00071 1.91470 A5 1.92664 0.00042 -0.00003 0.00280 0.00277 1.92942 A6 1.85157 -0.00008 0.00013 -0.00039 -0.00026 1.85131 A7 1.91422 -0.00005 0.00007 -0.00016 -0.00008 1.91414 A8 1.93815 0.00016 -0.00033 0.00217 0.00184 1.93999 A9 1.93021 0.00001 -0.00008 0.00011 0.00002 1.93023 A10 1.89409 -0.00004 0.00012 -0.00075 -0.00063 1.89346 A11 1.88777 0.00001 0.00015 -0.00087 -0.00071 1.88706 A12 1.89831 -0.00009 0.00008 -0.00059 -0.00051 1.89780 A13 1.92996 0.00006 -0.00008 0.00055 0.00046 1.93042 A14 1.93697 0.00018 -0.00029 0.00199 0.00170 1.93867 A15 1.91564 0.00002 0.00005 -0.00003 0.00002 1.91566 A16 1.89789 -0.00002 0.00012 0.00028 0.00040 1.89829 A17 1.88861 -0.00013 0.00012 -0.00194 -0.00182 1.88679 A18 1.89372 -0.00012 0.00009 -0.00098 -0.00088 1.89283 A19 1.93890 0.00004 -0.00014 0.00049 0.00035 1.93925 A20 1.91784 -0.00001 0.00003 0.00030 0.00033 1.91816 A21 1.93783 0.00002 -0.00014 0.00030 0.00016 1.93799 A22 1.88627 -0.00002 0.00013 -0.00062 -0.00049 1.88577 A23 1.89399 -0.00002 0.00002 0.00008 0.00010 1.89409 A24 1.88747 -0.00001 0.00012 -0.00060 -0.00048 1.88699 A25 2.21284 0.00064 -0.00058 0.00346 0.00252 2.21536 A26 2.05887 -0.00053 -0.00009 0.00137 0.00091 2.05978 A27 2.00852 -0.00004 0.00071 -0.00128 -0.00094 2.00758 A28 2.03761 -0.00184 -0.00048 -0.00214 -0.00279 2.03483 A29 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-0.00033 0.00053 0.02668 D127 -3.12005 -0.00008 0.00084 -0.00404 -0.00319 -3.12324 D128 -3.03065 -0.00015 0.00055 -0.01132 -0.01079 -3.04144 D129 0.09145 -0.00013 0.00057 -0.00928 -0.00873 0.08272 D130 -0.00996 0.00008 -0.00111 0.00329 0.00218 -0.00778 D131 3.11214 0.00010 -0.00109 0.00533 0.00424 3.11638 D132 -0.02229 0.00002 -0.00007 -0.00308 -0.00316 -0.02545 D133 3.12649 0.00001 -0.00012 -0.00262 -0.00274 3.12375 D134 3.12392 0.00003 -0.00006 0.00064 0.00058 3.12450 D135 -0.01048 0.00001 -0.00011 0.00110 0.00099 -0.00949 D136 0.00209 0.00003 -0.00045 0.00351 0.00306 0.00516 D137 -3.13292 -0.00000 -0.00015 0.00297 0.00282 -3.13010 D138 3.13647 0.00004 -0.00040 0.00305 0.00265 3.13912 D139 0.00146 0.00001 -0.00010 0.00251 0.00241 0.00387 D140 0.01410 -0.00003 0.00019 -0.00057 -0.00038 0.01373 D141 -3.12589 -0.00003 0.00041 -0.00128 -0.00087 -3.12677 D142 -3.13407 0.00000 -0.00012 -0.00002 -0.00014 -3.13421 D143 0.00912 0.00001 0.00010 -0.00073 -0.00063 0.00849 D144 -0.01013 -0.00002 0.00060 -0.00284 -0.00224 -0.01237 D145 -3.13239 -0.00004 0.00058 -0.00489 -0.00432 -3.13671 D146 3.12987 -0.00003 0.00038 -0.00213 -0.00175 3.12812 D147 0.00761 -0.00005 0.00036 -0.00418 -0.00383 0.00379 Item Value Threshold Converged? Maximum Force 0.003617 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.654197 0.001800 NO RMS Displacement 0.147923 0.001200 NO Predicted change in Energy=-9.260671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494898 2.581213 1.203264 2 6 0 -3.921205 2.861681 0.706146 3 1 0 -4.316942 3.748823 1.205713 4 1 0 -3.935665 3.035380 -0.368833 5 1 0 -4.579975 2.020894 0.934577 6 6 0 -1.571477 3.771971 0.903480 7 1 0 -0.563388 3.580188 1.277199 8 1 0 -1.517307 3.965934 -0.167189 9 1 0 -1.952171 4.668257 1.398374 10 6 0 -2.520383 2.313805 2.713892 11 1 0 -1.516318 2.111301 3.094752 12 1 0 -2.911413 3.186529 3.239013 13 1 0 -3.160081 1.460121 2.950405 14 7 0 -1.968376 1.341696 0.574853 15 6 0 -1.790731 1.115213 -0.734481 16 6 0 -1.236004 -0.283206 -1.130164 17 6 0 -2.206162 -1.430723 -0.850208 18 6 0 -3.539606 -1.183566 -0.521296 19 6 0 -4.442895 -2.233162 -0.368996 20 6 0 -4.026928 -3.548058 -0.544741 21 6 0 -2.699665 -3.804072 -0.878705 22 6 0 -1.800947 -2.754440 -1.034882 23 1 0 -0.775722 -2.973559 -1.304005 24 1 0 -2.361670 -4.823605 -1.022289 25 1 0 -4.727861 -4.365170 -0.423307 26 1 0 -5.472710 -2.017887 -0.109355 27 1 0 -3.886577 -0.168915 -0.374407 28 7 0 0.158450 -0.548754 -0.687123 29 6 0 1.240098 -0.420560 -1.695651 30 6 0 2.238653 0.697634 -1.463176 31 6 0 1.828995 2.007742 -1.204628 32 6 0 2.763961 3.026218 -1.053715 33 6 0 4.125292 2.751747 -1.166558 34 6 0 4.543198 1.451011 -1.426942 35 6 0 3.604059 0.432664 -1.572469 36 1 0 3.938518 -0.580815 -1.763778 37 1 0 5.599659 1.225111 -1.511559 38 1 0 4.852900 3.546098 -1.050039 39 1 0 2.429286 4.037023 -0.852295 40 1 0 0.775320 2.240474 -1.120558 41 1 0 1.776475 -1.363873 -1.771806 42 1 0 0.746584 -0.271295 -2.656092 43 6 0 0.413282 -0.902354 0.601576 44 6 0 1.792371 -1.363000 0.989338 45 6 0 2.488788 -0.649189 1.966812 46 6 0 3.724775 -1.099381 2.415988 47 6 0 4.261269 -2.282761 1.914217 48 6 0 3.559500 -3.010085 0.957454 49 6 0 2.332332 -2.549214 0.490101 50 1 0 1.794442 -3.127197 -0.251160 51 1 0 3.965055 -3.938290 0.573421 52 1 0 5.219679 -2.639172 2.272137 53 1 0 4.265874 -0.530589 3.162555 54 1 0 2.064705 0.262781 2.368885 55 8 0 -0.446184 -0.804346 1.485678 56 1 0 -1.164764 -0.202704 -2.214237 57 8 0 -2.082637 1.904320 -1.637000 58 1 0 -1.679909 0.581000 1.186399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1975383 0.1305786 0.1007880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.1438392032 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.14D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.44D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999785 0.001933 0.012055 -0.016748 Ang= 2.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45864300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3859 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2184 723. Error on total polarization charges = 0.02342 SCF Done: E(RB3LYP) = -1267.99505955 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000704716 -0.000551086 0.000297132 2 6 0.000513971 0.000063094 0.000381709 3 1 -0.000058844 -0.000116155 0.000004731 4 1 -0.000070315 -0.000089644 -0.000070212 5 1 0.000101680 -0.000048304 0.000115608 6 6 -0.000391850 -0.000093257 -0.000200035 7 1 -0.000195032 0.000074390 -0.000054745 8 1 -0.000086640 0.000080732 0.000087965 9 1 -0.000114988 -0.000010666 0.000099896 10 6 0.000087756 0.000188504 -0.000210137 11 1 -0.000132978 -0.000012608 0.000078971 12 1 -0.000134376 0.000057045 0.000034977 13 1 0.000014066 -0.000027748 0.000016622 14 7 0.001774655 0.002132844 -0.000766112 15 6 -0.000510585 -0.001903344 0.002626593 16 6 0.000464098 0.001109195 -0.001074032 17 6 0.000231617 -0.000773585 0.000809593 18 6 -0.000765819 -0.000814869 0.000605617 19 6 -0.000218769 0.000177120 -0.000158143 20 6 0.000250753 -0.000047457 -0.000082210 21 6 -0.000037021 0.000187861 -0.000173408 22 6 -0.000192027 -0.000110585 0.000188839 23 1 -0.000106148 0.000318973 -0.000274087 24 1 0.000018723 0.000029135 0.000021077 25 1 0.000017944 0.000004239 -0.000043860 26 1 -0.000009907 0.000062896 -0.000024201 27 1 -0.001066358 -0.000361366 0.000026343 28 7 -0.002419270 -0.000202313 0.000271918 29 6 -0.000717988 -0.001115803 -0.000787305 30 6 0.000326909 0.000662823 0.000840698 31 6 0.000008149 -0.000145922 -0.000357800 32 6 0.000014010 0.000104231 -0.000199633 33 6 0.000133620 -0.000167918 0.000165155 34 6 -0.000418972 -0.000025116 0.000302450 35 6 0.000132868 0.000027047 -0.000165828 36 1 -0.000063402 0.000136685 0.000049158 37 1 -0.000038722 -0.000060946 0.000044887 38 1 -0.000005619 -0.000057689 -0.000002378 39 1 -0.000046488 -0.000015138 0.000026220 40 1 -0.000056212 -0.000178327 0.000669259 41 1 -0.000623673 0.000573250 -0.000056512 42 1 0.000572072 -0.000190625 -0.000234296 43 6 0.009155396 0.003076918 0.000508213 44 6 -0.002569129 -0.001492321 0.000655469 45 6 0.000392957 0.000127267 0.000296378 46 6 -0.000294803 -0.000138313 0.000306580 47 6 -0.000074860 -0.000032249 0.000109049 48 6 -0.000016588 0.000004118 0.000009376 49 6 0.000283823 0.000157739 -0.000615386 50 1 -0.000040657 -0.000226077 0.000123126 51 1 0.000041713 -0.000016320 -0.000018271 52 1 -0.000039251 0.000073366 0.000034836 53 1 -0.000041262 -0.000034282 0.000119520 54 1 -0.000156504 -0.000125614 0.000060519 55 8 -0.004212641 -0.002746386 -0.001176103 56 1 0.000411579 -0.000400912 -0.000131757 57 8 0.001037076 0.000987503 -0.001814274 58 1 0.000646978 0.001915971 -0.001297757 ------------------------------------------------------------------- Cartesian Forces: Max 0.009155396 RMS 0.001022918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006274508 RMS 0.000902648 Search for a local minimum. Step number 7 out of a maximum of 319 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 4 5 6 7 DE= 5.18D-04 DEPred=-9.26D-04 R=-5.59D-01 Trust test=-5.59D-01 RLast= 3.50D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 0 0 0 Eigenvalues --- 0.00304 0.00348 0.00361 0.00405 0.00610 Eigenvalues --- 0.00658 0.00801 0.00877 0.00924 0.01271 Eigenvalues --- 0.01403 0.01575 0.01632 0.01755 0.01879 Eigenvalues --- 0.01892 0.02167 0.02245 0.02256 0.02269 Eigenvalues --- 0.02270 0.02274 0.02277 0.02279 0.02288 Eigenvalues --- 0.02292 0.02293 0.02294 0.02295 0.02299 Eigenvalues --- 0.02299 0.02300 0.02301 0.02303 0.02304 Eigenvalues --- 0.02305 0.02306 0.02308 0.02313 0.02315 Eigenvalues --- 0.02770 0.03359 0.03588 0.04636 0.05195 Eigenvalues --- 0.05301 0.05502 0.05525 0.05526 0.05676 Eigenvalues --- 0.05683 0.05692 0.05928 0.06150 0.06599 Eigenvalues --- 0.06647 0.06925 0.10526 0.13416 0.14992 Eigenvalues --- 0.15224 0.15495 0.15977 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16018 Eigenvalues --- 0.16025 0.18146 0.21097 0.21856 0.21993 Eigenvalues --- 0.21999 0.22000 0.22000 0.22003 0.22020 Eigenvalues --- 0.22341 0.23396 0.23444 0.23524 0.24255 Eigenvalues --- 0.24425 0.24872 0.24945 0.24972 0.25416 Eigenvalues --- 0.27176 0.28182 0.29159 0.29356 0.29652 Eigenvalues --- 0.31002 0.31573 0.32631 0.33041 0.33837 Eigenvalues --- 0.34270 0.34661 0.34907 0.35004 0.35054 Eigenvalues --- 0.35071 0.35130 0.35184 0.35200 0.35204 Eigenvalues --- 0.35219 0.35506 0.35870 0.35922 0.35953 Eigenvalues --- 0.35962 0.35968 0.35979 0.35988 0.36004 Eigenvalues --- 0.36008 0.36010 0.36012 0.36022 0.36037 Eigenvalues --- 0.36044 0.36230 0.36762 0.37214 0.43443 Eigenvalues --- 0.43484 0.43543 0.43555 0.43586 0.43591 Eigenvalues --- 0.44678 0.46470 0.47691 0.47696 0.47754 Eigenvalues --- 0.47938 0.47978 0.48300 0.48357 0.48379 Eigenvalues --- 0.48449 0.48550 0.48585 0.52439 0.57183 Eigenvalues --- 0.58895 0.90906 0.94897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-2.00143502D-03. DidBck=T Rises=T En-DIIS coefs: 0.44001 0.55999 Iteration 1 RMS(Cart)= 0.11589202 RMS(Int)= 0.00275367 Iteration 2 RMS(Cart)= 0.00687950 RMS(Int)= 0.00005709 Iteration 3 RMS(Cart)= 0.00002391 RMS(Int)= 0.00005678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90314 0.00041 -0.00025 0.00078 0.00053 2.90367 R2 2.90335 -0.00035 -0.00030 0.00002 -0.00028 2.90307 R3 2.89945 -0.00021 -0.00086 0.00045 -0.00041 2.89905 R4 2.80834 -0.00081 -0.00247 0.00101 -0.00146 2.80688 R5 2.06421 -0.00004 -0.00042 0.00007 -0.00035 2.06386 R6 2.05794 -0.00006 0.00001 -0.00032 -0.00031 2.05764 R7 2.06412 0.00002 -0.00024 0.00003 -0.00021 2.06391 R8 2.06378 0.00004 -0.00009 -0.00018 -0.00027 2.06350 R9 2.05875 0.00014 -0.00013 0.00010 -0.00003 2.05872 R10 2.06420 -0.00006 -0.00036 -0.00003 -0.00038 2.06381 R11 2.06509 -0.00009 -0.00029 -0.00006 -0.00034 2.06475 R12 2.06171 -0.00011 -0.00034 -0.00001 -0.00035 2.06136 R13 2.06485 0.00002 -0.00024 -0.00002 -0.00025 2.06459 R14 2.53337 -0.00121 -0.00116 0.00099 -0.00017 2.53319 R15 1.92331 -0.00056 -0.00096 0.00092 -0.00004 1.92327 R16 2.93964 0.00150 0.00139 0.00015 0.00154 2.94118 R17 2.33168 -0.00042 -0.00123 -0.00005 -0.00129 2.33039 R18 2.88849 0.00227 -0.00106 0.00369 0.00262 2.89111 R19 2.81011 -0.00129 -0.00103 -0.00103 -0.00206 2.80804 R20 2.05865 -0.00058 -0.00051 0.00082 0.00031 2.05896 R21 2.63706 0.00065 -0.00058 0.00098 0.00040 2.63746 R22 2.63922 0.00039 -0.00059 0.00073 0.00013 2.63935 R23 2.63261 -0.00006 -0.00085 0.00048 -0.00037 2.63224 R24 2.04535 -0.00094 -0.00001 -0.00118 -0.00120 2.04415 R25 2.62724 -0.00027 -0.00035 -0.00026 -0.00060 2.62664 R26 2.04778 -0.00006 -0.00027 0.00009 -0.00018 2.04760 R27 2.63120 -0.00033 -0.00052 -0.00019 -0.00070 2.63050 R28 2.04730 -0.00003 -0.00026 0.00011 -0.00015 2.04715 R29 2.62788 -0.00041 -0.00079 0.00016 -0.00063 2.62725 R30 2.04781 -0.00003 -0.00025 0.00008 -0.00016 2.04764 R31 2.04539 0.00042 0.00006 0.00028 0.00033 2.04572 R32 2.80516 -0.00026 -0.00053 -0.00131 -0.00183 2.80333 R33 2.57080 0.00167 -0.00013 0.00119 0.00107 2.57187 R34 2.86685 -0.00039 -0.00125 0.00142 0.00017 2.86702 R35 2.05567 0.00038 0.00171 -0.00131 0.00040 2.05607 R36 2.05996 -0.00052 -0.00070 0.00065 -0.00005 2.05991 R37 2.63957 -0.00008 -0.00039 -0.00008 -0.00047 2.63910 R38 2.63648 -0.00022 -0.00106 0.00078 -0.00028 2.63620 R39 2.62817 -0.00008 -0.00069 0.00039 -0.00030 2.62786 R40 2.04533 0.00066 0.00077 -0.00093 -0.00016 2.04517 R41 2.63296 -0.00015 -0.00051 -0.00008 -0.00060 2.63236 R42 2.04781 -0.00003 -0.00023 0.00006 -0.00017 2.04763 R43 2.62825 0.00017 -0.00029 0.00003 -0.00026 2.62800 R44 2.04753 -0.00004 -0.00025 0.00007 -0.00018 2.04735 R45 2.63221 -0.00043 -0.00085 0.00007 -0.00077 2.63144 R46 2.04780 -0.00006 -0.00026 0.00003 -0.00023 2.04758 R47 2.04894 -0.00000 -0.00043 0.00037 -0.00006 2.04888 R48 2.84367 -0.00109 -0.00099 -0.00052 -0.00151 2.84216 R49 2.33740 -0.00028 -0.00150 0.00089 -0.00061 2.33680 R50 2.63885 -0.00044 -0.00097 0.00050 -0.00048 2.63837 R51 2.63744 0.00001 -0.00070 0.00057 -0.00013 2.63731 R52 2.62672 -0.00034 -0.00062 -0.00001 -0.00063 2.62609 R53 2.04684 -0.00011 -0.00026 -0.00000 -0.00026 2.04658 R54 2.63208 0.00002 -0.00053 0.00017 -0.00035 2.63172 R55 2.04726 -0.00010 -0.00023 -0.00006 -0.00029 2.04697 R56 2.62996 -0.00023 -0.00072 0.00034 -0.00037 2.62959 R57 2.04727 -0.00003 -0.00023 0.00006 -0.00017 2.04710 R58 2.62989 -0.00021 -0.00048 -0.00006 -0.00054 2.62934 R59 2.04713 -0.00003 -0.00018 0.00002 -0.00016 2.04696 R60 2.04655 0.00010 -0.00002 0.00010 0.00008 2.04663 A1 1.93198 -0.00006 -0.00019 -0.00051 -0.00070 1.93128 A2 1.91239 -0.00030 0.00069 -0.00052 0.00017 1.91256 A3 1.92237 0.00070 0.00054 0.00103 0.00157 1.92394 A4 1.91470 0.00043 0.00040 0.00018 0.00057 1.91528 A5 1.92942 -0.00072 -0.00155 -0.00018 -0.00173 1.92768 A6 1.85131 -0.00004 0.00015 0.00002 0.00017 1.85148 A7 1.91414 0.00004 0.00005 0.00054 0.00059 1.91473 A8 1.93999 -0.00006 -0.00103 0.00032 -0.00070 1.93928 A9 1.93023 0.00014 -0.00001 -0.00003 -0.00004 1.93018 A10 1.89346 0.00006 0.00035 0.00011 0.00046 1.89392 A11 1.88706 -0.00014 0.00040 -0.00053 -0.00013 1.88692 A12 1.89780 -0.00004 0.00029 -0.00044 -0.00015 1.89764 A13 1.93042 -0.00002 -0.00026 0.00015 -0.00011 1.93031 A14 1.93867 -0.00009 -0.00095 0.00001 -0.00094 1.93772 A15 1.91566 -0.00006 -0.00001 0.00042 0.00040 1.91606 A16 1.89829 0.00000 -0.00022 0.00050 0.00028 1.89857 A17 1.88679 0.00015 0.00102 -0.00035 0.00067 1.88746 A18 1.89283 0.00003 0.00050 -0.00076 -0.00026 1.89257 A19 1.93925 -0.00005 -0.00019 -0.00036 -0.00055 1.93870 A20 1.91816 -0.00011 -0.00018 0.00035 0.00017 1.91833 A21 1.93799 0.00004 -0.00009 -0.00041 -0.00050 1.93749 A22 1.88577 0.00012 0.00028 0.00054 0.00082 1.88659 A23 1.89409 -0.00001 -0.00006 -0.00015 -0.00021 1.89389 A24 1.88699 0.00002 0.00027 0.00005 0.00032 1.88731 A25 2.21536 -0.00013 -0.00141 0.00141 0.00020 2.21556 A26 2.05978 0.00041 -0.00051 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0.00390 -0.08270 D126 0.02668 0.00002 -0.00030 0.00118 0.00088 0.02756 D127 -3.12324 0.00009 0.00179 -0.00035 0.00143 -3.12181 D128 -3.04144 0.00008 0.00604 -0.01014 -0.00408 -3.04552 D129 0.08272 -0.00001 0.00489 -0.00962 -0.00473 0.07800 D130 -0.00778 -0.00007 -0.00122 -0.00057 -0.00179 -0.00957 D131 3.11638 -0.00016 -0.00238 -0.00005 -0.00243 3.11395 D132 -0.02545 0.00005 0.00177 -0.00106 0.00071 -0.02474 D133 3.12375 0.00003 0.00154 -0.00132 0.00022 3.12396 D134 3.12450 -0.00002 -0.00032 0.00048 0.00016 3.12467 D135 -0.00949 -0.00004 -0.00055 0.00023 -0.00033 -0.00982 D136 0.00516 -0.00007 -0.00171 0.00032 -0.00140 0.00376 D137 -3.13010 -0.00005 -0.00158 0.00057 -0.00101 -3.13111 D138 3.13912 -0.00005 -0.00148 0.00058 -0.00091 3.13822 D139 0.00387 -0.00003 -0.00135 0.00082 -0.00052 0.00335 D140 0.01373 0.00003 0.00021 0.00028 0.00049 0.01422 D141 -3.12677 0.00007 0.00049 0.00069 0.00118 -3.12559 D142 -3.13421 0.00001 0.00008 0.00003 0.00011 -3.13410 D143 0.00849 0.00005 0.00035 0.00044 0.00080 0.00928 D144 -0.01237 0.00004 0.00126 -0.00015 0.00111 -0.01126 D145 -3.13671 0.00013 0.00242 -0.00067 0.00175 -3.13495 D146 3.12812 -0.00000 0.00098 -0.00055 0.00043 3.12855 D147 0.00379 0.00009 0.00214 -0.00107 0.00107 0.00486 Item Value Threshold Converged? Maximum Force 0.006275 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.578290 0.001800 NO RMS Displacement 0.119547 0.001200 NO Predicted change in Energy=-1.071770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269294 2.695382 1.224704 2 6 0 -3.746496 2.966699 0.900268 3 1 0 -4.072198 3.879982 1.402881 4 1 0 -3.896611 3.089363 -0.171190 5 1 0 -4.374006 2.144202 1.250365 6 6 0 -1.388006 3.862529 0.754467 7 1 0 -0.341076 3.678292 1.004203 8 1 0 -1.471681 4.006363 -0.322176 9 1 0 -1.699050 4.784052 1.251235 10 6 0 -2.103004 2.497133 2.736835 11 1 0 -1.059579 2.301219 2.995081 12 1 0 -2.419987 3.396496 3.266522 13 1 0 -2.710919 1.661514 3.091536 14 7 0 -1.829330 1.425406 0.592387 15 6 0 -1.807354 1.143109 -0.717876 16 6 0 -1.280706 -0.265652 -1.118414 17 6 0 -2.263499 -1.402696 -0.832277 18 6 0 -3.597102 -1.150052 -0.507308 19 6 0 -4.503144 -2.196025 -0.348396 20 6 0 -4.091100 -3.513089 -0.514367 21 6 0 -2.765354 -3.775009 -0.848232 22 6 0 -1.864180 -2.729018 -1.011554 23 1 0 -0.839787 -2.952900 -1.280637 24 1 0 -2.430625 -4.796288 -0.986298 25 1 0 -4.794450 -4.327243 -0.387871 26 1 0 -5.532620 -1.976198 -0.091638 27 1 0 -3.942767 -0.134234 -0.370409 28 7 0 0.111073 -0.552416 -0.683931 29 6 0 1.185674 -0.436706 -1.700044 30 6 0 2.195019 0.674592 -1.480916 31 6 0 1.797578 1.986690 -1.214839 32 6 0 2.741403 2.997584 -1.069673 33 6 0 4.099174 2.713265 -1.196277 34 6 0 4.504744 1.410633 -1.465802 35 6 0 3.557077 0.399895 -1.605050 36 1 0 3.882070 -0.615241 -1.803564 37 1 0 5.558477 1.177225 -1.561766 38 1 0 4.833747 3.501688 -1.084152 39 1 0 2.416221 4.010157 -0.862171 40 1 0 0.746512 2.226860 -1.120738 41 1 0 1.713689 -1.384647 -1.780122 42 1 0 0.685195 -0.283921 -2.656286 43 6 0 0.367062 -0.912415 0.603361 44 6 0 1.729967 -1.427281 0.976772 45 6 0 2.449585 -0.757786 1.968335 46 6 0 3.672402 -1.255090 2.402593 47 6 0 4.172443 -2.441149 1.870908 48 6 0 3.446771 -3.125001 0.900304 49 6 0 2.232474 -2.617441 0.448833 50 1 0 1.674243 -3.162339 -0.302442 51 1 0 3.823378 -4.055692 0.493711 52 1 0 5.121055 -2.833797 2.216525 53 1 0 4.231833 -0.720510 3.160619 54 1 0 2.053225 0.156236 2.393028 55 8 0 -0.496931 -0.841744 1.485208 56 1 0 -1.216892 -0.189586 -2.203434 57 8 0 -2.161681 1.911839 -1.614686 58 1 0 -1.473490 0.688650 1.197685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1931383 0.1339198 0.1015598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2954.5316517492 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.11D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.38D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999874 0.000042 -0.008603 0.013332 Ang= 1.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45770508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2719 2000. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2530 301. Error on total polarization charges = 0.02337 SCF Done: E(RB3LYP) = -1267.99600625 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000334407 -0.000026681 0.000424773 2 6 0.000131521 -0.000139276 -0.000090920 3 1 0.000046728 0.000038640 0.000022726 4 1 -0.000143276 0.000143757 0.000079738 5 1 -0.000061256 -0.000051294 0.000010334 6 6 -0.000154973 0.000011735 0.000069387 7 1 -0.000024661 0.000064673 -0.000103548 8 1 -0.000012659 0.000031037 -0.000026101 9 1 0.000056779 -0.000070379 0.000048775 10 6 -0.000096788 0.000182113 -0.000095917 11 1 0.000004670 -0.000029713 -0.000053167 12 1 -0.000006627 0.000045785 0.000037184 13 1 0.000014428 -0.000110899 0.000006674 14 7 0.000688108 0.001063145 0.000734010 15 6 0.001231116 0.001847797 -0.001901703 16 6 0.000304618 -0.000229732 0.000670091 17 6 -0.000389284 -0.000511454 0.000692213 18 6 0.000001344 0.000048079 -0.000625865 19 6 0.000031792 0.000104375 0.000036499 20 6 -0.000005244 -0.000075186 0.000060268 21 6 -0.000138463 0.000175075 -0.000230437 22 6 -0.000111490 -0.000100000 -0.000013815 23 1 -0.000077919 0.000139009 -0.000103529 24 1 -0.000032088 0.000029777 -0.000022263 25 1 0.000029743 -0.000057057 -0.000016209 26 1 0.000070954 0.000041033 0.000012550 27 1 0.000264795 0.000113487 0.000250046 28 7 -0.000083797 -0.000423758 -0.000272718 29 6 -0.000490688 -0.000011506 -0.000879744 30 6 0.000408819 0.000002899 0.000574018 31 6 -0.000057314 -0.000069567 -0.000247371 32 6 0.000057085 0.000125345 -0.000001853 33 6 0.000148189 -0.000002655 0.000070239 34 6 -0.000287659 0.000119502 0.000104202 35 6 -0.000100046 -0.000201764 -0.000166198 36 1 -0.000078210 0.000081790 0.000000462 37 1 -0.000042174 -0.000009953 -0.000022464 38 1 0.000037542 -0.000029493 -0.000035862 39 1 0.000009699 -0.000016247 0.000046513 40 1 0.000015836 -0.000186921 0.000484726 41 1 -0.000353527 0.000514369 0.000090068 42 1 0.000359625 -0.000218708 -0.000277075 43 6 -0.000515681 0.000270750 -0.000718316 44 6 -0.000351381 0.000177819 0.000403541 45 6 0.000238718 0.000245155 0.000205689 46 6 -0.000071852 -0.000152558 0.000032797 47 6 0.000017298 -0.000024742 -0.000047333 48 6 0.000004211 -0.000166908 0.000034539 49 6 0.000033058 0.000183764 -0.000081520 50 1 -0.000036789 -0.000170722 -0.000027966 51 1 -0.000006097 -0.000015912 -0.000001368 52 1 -0.000013170 0.000074337 -0.000024724 53 1 0.000026246 -0.000039614 0.000015008 54 1 0.000024692 -0.000055558 0.000034129 55 8 0.000004176 -0.000702835 -0.000630311 56 1 0.000769074 -0.000366931 -0.000047958 57 8 -0.000523368 -0.000741806 0.001082910 58 1 -0.000429976 -0.000865418 0.000432151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001901703 RMS 0.000360977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454654 RMS 0.000391187 Search for a local minimum. Step number 8 out of a maximum of 319 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 4 5 6 7 8 DE= -9.47D-04 DEPred=-1.07D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.2426D-01 8.2800D-01 Trust test= 8.83D-01 RLast= 2.76D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00293 0.00346 0.00358 0.00405 0.00606 Eigenvalues --- 0.00655 0.00814 0.00889 0.00923 0.01358 Eigenvalues --- 0.01395 0.01584 0.01642 0.01772 0.01894 Eigenvalues --- 0.02128 0.02200 0.02245 0.02257 0.02268 Eigenvalues --- 0.02272 0.02277 0.02279 0.02286 0.02288 Eigenvalues --- 0.02292 0.02294 0.02294 0.02295 0.02299 Eigenvalues --- 0.02300 0.02301 0.02302 0.02304 0.02305 Eigenvalues --- 0.02305 0.02307 0.02309 0.02313 0.02317 Eigenvalues --- 0.02817 0.03554 0.04468 0.04657 0.05229 Eigenvalues --- 0.05373 0.05508 0.05531 0.05533 0.05675 Eigenvalues --- 0.05683 0.05696 0.05986 0.06266 0.06626 Eigenvalues --- 0.06722 0.07158 0.10534 0.13416 0.14987 Eigenvalues --- 0.15243 0.15500 0.15982 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16013 0.16015 Eigenvalues --- 0.16032 0.18317 0.21101 0.21963 0.21993 Eigenvalues --- 0.22000 0.22000 0.22003 0.22011 0.22097 Eigenvalues --- 0.22597 0.23434 0.23518 0.23553 0.24035 Eigenvalues --- 0.24421 0.24934 0.24957 0.25003 0.25492 Eigenvalues --- 0.27039 0.27856 0.29117 0.29316 0.29651 Eigenvalues --- 0.30449 0.31506 0.33015 0.33293 0.33870 Eigenvalues --- 0.34277 0.34685 0.34903 0.35010 0.35054 Eigenvalues --- 0.35071 0.35131 0.35184 0.35200 0.35205 Eigenvalues --- 0.35229 0.35514 0.35871 0.35922 0.35957 Eigenvalues --- 0.35962 0.35968 0.35979 0.35988 0.36004 Eigenvalues --- 0.36008 0.36011 0.36018 0.36022 0.36041 Eigenvalues --- 0.36162 0.36314 0.36750 0.37643 0.43458 Eigenvalues --- 0.43524 0.43548 0.43581 0.43592 0.43688 Eigenvalues --- 0.44692 0.46635 0.47699 0.47736 0.47765 Eigenvalues --- 0.47940 0.47983 0.48297 0.48352 0.48384 Eigenvalues --- 0.48455 0.48550 0.48594 0.53787 0.58064 Eigenvalues --- 0.64964 0.90815 0.94897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.68361043D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32309 -0.19793 -0.12516 Iteration 1 RMS(Cart)= 0.03992584 RMS(Int)= 0.00028525 Iteration 2 RMS(Cart)= 0.00055562 RMS(Int)= 0.00003070 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90367 0.00002 0.00023 -0.00022 0.00001 2.90367 R2 2.90307 -0.00003 -0.00002 -0.00042 -0.00045 2.90262 R3 2.89905 -0.00005 0.00006 0.00003 0.00009 2.89914 R4 2.80688 -0.00040 0.00008 -0.00036 -0.00028 2.80660 R5 2.06386 0.00005 -0.00002 0.00023 0.00021 2.06407 R6 2.05764 0.00021 -0.00010 0.00054 0.00044 2.05807 R7 2.06391 0.00008 -0.00001 0.00025 0.00024 2.06414 R8 2.06350 0.00011 -0.00007 0.00035 0.00028 2.06379 R9 2.05872 0.00002 0.00002 0.00014 0.00016 2.05888 R10 2.06381 0.00007 -0.00004 0.00028 0.00023 2.06405 R11 2.06475 0.00005 -0.00005 0.00023 0.00018 2.06492 R12 2.06136 0.00000 -0.00004 0.00012 0.00008 2.06144 R13 2.06459 0.00010 -0.00003 0.00030 0.00027 2.06486 R14 2.53319 -0.00076 0.00020 -0.00092 -0.00072 2.53248 R15 1.92327 0.00031 0.00020 0.00057 0.00077 1.92404 R16 2.94118 0.00083 0.00019 -0.00056 -0.00037 2.94081 R17 2.33039 0.00022 -0.00014 0.00070 0.00056 2.33095 R18 2.89111 0.00026 0.00109 0.00016 0.00124 2.89236 R19 2.80804 0.00114 -0.00044 0.00106 0.00062 2.80867 R20 2.05896 -0.00072 0.00021 -0.00179 -0.00157 2.05738 R21 2.63746 -0.00049 0.00026 -0.00085 -0.00059 2.63687 R22 2.63935 0.00019 0.00018 0.00029 0.00046 2.63981 R23 2.63224 -0.00007 0.00007 0.00005 0.00012 2.63236 R24 2.04415 0.00038 -0.00038 0.00083 0.00045 2.04460 R25 2.62664 0.00022 -0.00012 0.00046 0.00034 2.62698 R26 2.04760 0.00001 0.00000 0.00006 0.00006 2.04766 R27 2.63050 0.00024 -0.00011 0.00058 0.00047 2.63097 R28 2.04715 0.00002 0.00001 0.00009 0.00010 2.04725 R29 2.62725 -0.00012 -0.00003 -0.00008 -0.00011 2.62714 R30 2.04764 0.00003 0.00000 0.00011 0.00011 2.04776 R31 2.04572 0.00018 0.00009 0.00044 0.00053 2.04625 R32 2.80333 0.00028 -0.00047 0.00058 0.00010 2.80343 R33 2.57187 0.00048 0.00037 -0.00072 -0.00035 2.57152 R34 2.86702 -0.00032 0.00033 -0.00140 -0.00107 2.86595 R35 2.05607 0.00010 -0.00025 -0.00018 -0.00043 2.05564 R36 2.05991 -0.00048 0.00014 -0.00110 -0.00096 2.05894 R37 2.63910 0.00003 -0.00006 0.00009 0.00002 2.63912 R38 2.63620 -0.00002 0.00015 0.00016 0.00030 2.63650 R39 2.62786 0.00007 0.00006 0.00021 0.00026 2.62813 R40 2.04517 0.00051 -0.00023 0.00123 0.00100 2.04617 R41 2.63236 0.00009 -0.00008 0.00033 0.00025 2.63262 R42 2.04763 0.00003 -0.00000 0.00011 0.00011 2.04774 R43 2.62800 0.00028 -0.00002 0.00056 0.00054 2.62853 R44 2.04735 0.00002 -0.00000 0.00009 0.00009 2.04744 R45 2.63144 -0.00006 -0.00006 0.00014 0.00008 2.63152 R46 2.04758 0.00002 -0.00002 0.00011 0.00009 2.04767 R47 2.04888 0.00005 0.00008 0.00020 0.00028 2.04915 R48 2.84216 -0.00053 -0.00027 -0.00128 -0.00154 2.84061 R49 2.33680 0.00032 0.00014 0.00077 0.00091 2.33770 R50 2.63837 0.00002 0.00006 0.00015 0.00021 2.63858 R51 2.63731 0.00003 0.00012 0.00017 0.00029 2.63760 R52 2.62609 -0.00001 -0.00006 0.00017 0.00010 2.62619 R53 2.04658 0.00004 -0.00003 0.00016 0.00014 2.04672 R54 2.63172 0.00005 0.00000 0.00022 0.00023 2.63195 R55 2.04697 0.00001 -0.00004 0.00010 0.00006 2.04703 R56 2.62959 0.00005 0.00004 0.00016 0.00020 2.62979 R57 2.04710 0.00002 -0.00000 0.00010 0.00009 2.04719 R58 2.62934 -0.00000 -0.00007 0.00011 0.00005 2.62939 R59 2.04696 0.00001 -0.00001 0.00005 0.00004 2.04700 R60 2.04663 0.00002 0.00003 0.00001 0.00004 2.04667 A1 1.93128 0.00000 -0.00018 0.00056 0.00037 1.93165 A2 1.91256 0.00004 -0.00010 0.00047 0.00037 1.91293 A3 1.92394 0.00001 0.00039 0.00004 0.00042 1.92437 A4 1.91528 -0.00000 0.00010 0.00001 0.00011 1.91538 A5 1.92768 -0.00005 -0.00021 -0.00087 -0.00108 1.92660 A6 1.85148 0.00000 0.00002 -0.00023 -0.00021 1.85127 A7 1.91473 0.00001 0.00018 -0.00041 -0.00023 1.91449 A8 1.93928 -0.00004 0.00000 0.00037 0.00037 1.93966 A9 1.93018 0.00000 -0.00001 0.00022 0.00021 1.93039 A10 1.89392 0.00001 0.00007 -0.00004 0.00003 1.89396 A11 1.88692 0.00002 -0.00013 0.00000 -0.00013 1.88679 A12 1.89764 -0.00000 -0.00011 -0.00015 -0.00027 1.89738 A13 1.93031 0.00004 0.00002 0.00037 0.00039 1.93070 A14 1.93772 0.00004 -0.00009 0.00075 0.00066 1.93839 A15 1.91606 -0.00011 0.00013 -0.00096 -0.00083 1.91524 A16 1.89857 -0.00005 0.00014 -0.00026 -0.00012 1.89845 A17 1.88746 0.00004 -0.00001 -0.00007 -0.00008 1.88738 A18 1.89257 0.00004 -0.00020 0.00015 -0.00005 1.89252 A19 1.93870 0.00006 -0.00013 0.00061 0.00047 1.93917 A20 1.91833 -0.00011 0.00010 -0.00086 -0.00077 1.91757 A21 1.93749 0.00008 -0.00014 0.00072 0.00058 1.93807 A22 1.88659 0.00002 0.00020 -0.00027 -0.00007 1.88652 A23 1.89389 -0.00005 -0.00005 0.00016 0.00011 1.89400 A24 1.88731 -0.00001 0.00004 -0.00040 -0.00035 1.88696 A25 2.21556 -0.00079 0.00038 -0.00231 -0.00206 2.21350 A26 2.05932 0.00046 -0.00003 0.00209 0.00193 2.06125 A27 2.00771 0.00034 -0.00008 0.00088 0.00067 2.00838 A28 2.03499 0.00245 -0.00030 0.00395 0.00341 2.03840 A29 2.18320 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0.00006 0.00165 0.00172 -3.12009 D128 -3.04552 0.00019 -0.00267 0.00668 0.00401 -3.04151 D129 0.07800 0.00005 -0.00262 0.00166 -0.00096 0.07704 D130 -0.00957 0.00002 -0.00031 0.00189 0.00159 -0.00799 D131 3.11395 -0.00012 -0.00026 -0.00313 -0.00339 3.11056 D132 -0.02474 0.00005 -0.00017 0.00066 0.00049 -0.02425 D133 3.12396 0.00004 -0.00027 0.00109 0.00081 3.12478 D134 3.12467 -0.00004 0.00013 -0.00225 -0.00213 3.12254 D135 -0.00982 -0.00005 0.00002 -0.00182 -0.00181 -0.01162 D136 0.00376 -0.00005 -0.00007 -0.00071 -0.00078 0.00298 D137 -3.13111 -0.00003 0.00003 -0.00038 -0.00035 -3.13146 D138 3.13822 -0.00005 0.00004 -0.00114 -0.00111 3.13711 D139 0.00335 -0.00003 0.00013 -0.00081 -0.00068 0.00267 D140 0.01422 0.00004 0.00011 0.00137 0.00148 0.01570 D141 -3.12559 0.00005 0.00027 0.00144 0.00171 -3.12388 D142 -3.13410 0.00003 0.00002 0.00104 0.00105 -3.13305 D143 0.00928 0.00004 0.00018 0.00110 0.00128 0.01056 D144 -0.01126 -0.00003 0.00008 -0.00197 -0.00189 -0.01315 D145 -3.13495 0.00012 0.00003 0.00299 0.00302 -3.13194 D146 3.12855 -0.00004 -0.00008 -0.00203 -0.00211 3.12644 D147 0.00486 0.00010 -0.00013 0.00293 0.00280 0.00765 Item Value Threshold Converged? Maximum Force 0.002455 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.161384 0.001800 NO RMS Displacement 0.039842 0.001200 NO Predicted change in Energy=-1.372512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251197 2.704371 1.223883 2 6 0 -3.742117 2.934876 0.932276 3 1 0 -4.077516 3.847818 1.429343 4 1 0 -3.921849 3.037238 -0.136987 5 1 0 -4.340772 2.103064 1.310184 6 6 0 -1.410120 3.884092 0.713836 7 1 0 -0.353171 3.729634 0.941219 8 1 0 -1.522623 4.008658 -0.362667 9 1 0 -1.732178 4.805685 1.203680 10 6 0 -2.042508 2.533792 2.734181 11 1 0 -0.988669 2.366005 2.969312 12 1 0 -2.367071 3.434323 3.257342 13 1 0 -2.622140 1.690600 3.117589 14 7 0 -1.795287 1.436010 0.600026 15 6 0 -1.801078 1.135788 -0.706029 16 6 0 -1.275900 -0.274016 -1.104050 17 6 0 -2.260793 -1.410873 -0.820883 18 6 0 -3.585046 -1.160206 -0.459521 19 6 0 -4.491720 -2.206211 -0.303891 20 6 0 -4.089489 -3.520934 -0.509318 21 6 0 -2.772878 -3.780579 -0.880105 22 6 0 -1.871302 -2.734437 -1.039703 23 1 0 -0.854198 -2.955896 -1.337990 24 1 0 -2.445810 -4.799638 -1.049777 25 1 0 -4.793521 -4.334949 -0.385292 26 1 0 -5.513958 -1.987925 -0.018381 27 1 0 -3.923673 -0.146432 -0.291540 28 7 0 0.117425 -0.569057 -0.679042 29 6 0 1.188471 -0.442459 -1.697686 30 6 0 2.173720 0.689795 -1.480079 31 6 0 1.750167 1.990051 -1.196665 32 6 0 2.673051 3.020558 -1.053443 33 6 0 4.035270 2.767700 -1.199066 34 6 0 4.466527 1.476752 -1.485845 35 6 0 3.540110 0.445998 -1.621723 36 1 0 3.885250 -0.559822 -1.833977 37 1 0 5.523957 1.267584 -1.596478 38 1 0 4.753454 3.571324 -1.088247 39 1 0 2.327788 4.023628 -0.832375 40 1 0 0.694780 2.206033 -1.087404 41 1 0 1.733925 -1.379960 -1.780623 42 1 0 0.682921 -0.299457 -2.652192 43 6 0 0.383205 -0.931584 0.605358 44 6 0 1.748082 -1.448096 0.965775 45 6 0 2.479355 -0.769067 1.942375 46 6 0 3.704594 -1.265392 2.371066 47 6 0 4.195913 -2.459342 1.848677 48 6 0 3.458522 -3.152574 0.893531 49 6 0 2.242091 -2.645894 0.446765 50 1 0 1.673894 -3.199914 -0.290265 51 1 0 3.827505 -4.090021 0.495504 52 1 0 5.146619 -2.850991 2.189796 53 1 0 4.272517 -0.723869 3.117808 54 1 0 2.088759 0.150172 2.361295 55 8 0 -0.470646 -0.853364 1.497064 56 1 0 -1.216243 -0.193567 -2.188154 57 8 0 -2.208814 1.879835 -1.601370 58 1 0 -1.426854 0.707578 1.208538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1919606 0.1346864 0.1014630 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2954.2679533424 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.12D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.20D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.000834 -0.003147 -0.001897 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46169787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2998 2568. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1824 231. Error on total polarization charges = 0.02338 SCF Done: E(RB3LYP) = -1267.99615538 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000264057 -0.000206850 0.000111321 2 6 0.000137286 -0.000127622 0.000097613 3 1 -0.000014253 0.000022167 -0.000010316 4 1 -0.000025716 0.000034467 -0.000053434 5 1 0.000007651 -0.000002502 -0.000013291 6 6 0.000065077 0.000073683 0.000072444 7 1 -0.000015223 -0.000000848 0.000002193 8 1 -0.000008572 -0.000039479 -0.000021373 9 1 -0.000019344 -0.000000567 -0.000001110 10 6 0.000047904 0.000156932 -0.000034332 11 1 -0.000043671 -0.000002268 0.000024332 12 1 -0.000018057 -0.000003150 0.000010948 13 1 0.000006468 -0.000013852 0.000005343 14 7 0.000451043 0.001074516 -0.000503307 15 6 -0.000282267 -0.000999742 0.001124708 16 6 0.000519658 0.000880994 -0.000148833 17 6 0.000190458 -0.000346959 0.000675526 18 6 0.000127959 -0.000004967 -0.000498860 19 6 -0.000042683 -0.000016437 -0.000058576 20 6 0.000034811 0.000023905 0.000092023 21 6 0.000035275 0.000069430 -0.000099978 22 6 -0.000108039 0.000078796 -0.000225244 23 1 -0.000040161 0.000150031 -0.000022413 24 1 0.000005875 0.000024520 0.000024870 25 1 0.000045448 -0.000021175 -0.000017464 26 1 0.000018963 0.000013747 -0.000017398 27 1 0.000130798 0.000127772 0.000070585 28 7 -0.000690468 -0.000773335 -0.000635999 29 6 0.000392696 -0.000073704 0.000210910 30 6 0.000140856 0.000321225 -0.000078351 31 6 -0.000079972 0.000000150 -0.000064546 32 6 -0.000044073 0.000085612 -0.000087803 33 6 0.000016964 0.000000776 0.000083981 34 6 -0.000110076 -0.000055932 0.000069435 35 6 0.000033191 0.000144658 0.000008369 36 1 0.000010290 0.000057948 0.000056221 37 1 0.000007136 0.000003329 0.000009196 38 1 -0.000001688 -0.000033304 -0.000020566 39 1 -0.000016487 -0.000016934 -0.000001051 40 1 -0.000010037 0.000090605 -0.000064114 41 1 -0.000141409 -0.000225754 -0.000098844 42 1 0.000030066 0.000096155 -0.000024976 43 6 0.000300110 0.000140903 0.000072455 44 6 -0.000150219 -0.000075068 -0.000113968 45 6 0.000115491 0.000094052 -0.000034655 46 6 -0.000083768 -0.000066855 0.000012344 47 6 0.000034019 -0.000041596 0.000009773 48 6 0.000153775 0.000005305 -0.000015562 49 6 -0.000000313 -0.000053471 0.000153837 50 1 0.000007219 -0.000010557 0.000159937 51 1 0.000009905 0.000025045 -0.000000553 52 1 0.000000529 0.000032311 0.000006828 53 1 -0.000000962 -0.000022045 -0.000003525 54 1 -0.000019180 0.000001550 -0.000025635 55 8 -0.000541076 -0.000143630 -0.000278510 56 1 0.000059536 -0.000013312 -0.000047036 57 8 -0.000155722 0.000077320 -0.000382855 58 1 -0.000208961 -0.000515990 0.000539285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124708 RMS 0.000236661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758171 RMS 0.000218836 Search for a local minimum. Step number 9 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.49D-04 DEPred=-1.37D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 7.1352D-01 4.6970D-01 Trust test= 1.09D+00 RLast= 1.57D-01 DXMaxT set to 4.70D-01 ITU= 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00182 0.00345 0.00356 0.00405 0.00614 Eigenvalues --- 0.00682 0.00804 0.00877 0.00931 0.01315 Eigenvalues --- 0.01490 0.01639 0.01653 0.01771 0.01896 Eigenvalues --- 0.02126 0.02204 0.02245 0.02258 0.02269 Eigenvalues --- 0.02272 0.02277 0.02279 0.02285 0.02290 Eigenvalues --- 0.02293 0.02294 0.02295 0.02298 0.02299 Eigenvalues --- 0.02300 0.02300 0.02304 0.02304 0.02305 Eigenvalues --- 0.02306 0.02307 0.02309 0.02313 0.02336 Eigenvalues --- 0.02852 0.03584 0.04596 0.04722 0.05247 Eigenvalues --- 0.05355 0.05506 0.05527 0.05529 0.05676 Eigenvalues --- 0.05687 0.05695 0.06018 0.06135 0.06605 Eigenvalues --- 0.06747 0.07179 0.10476 0.13527 0.14986 Eigenvalues --- 0.15250 0.15510 0.15984 0.15990 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16014 0.16021 Eigenvalues --- 0.16036 0.18227 0.21364 0.21967 0.21993 Eigenvalues --- 0.21999 0.22000 0.22002 0.22011 0.22078 Eigenvalues --- 0.23117 0.23417 0.23451 0.23629 0.24245 Eigenvalues --- 0.24756 0.24948 0.24976 0.25305 0.25916 Eigenvalues --- 0.27262 0.28625 0.29088 0.29338 0.29664 Eigenvalues --- 0.30504 0.32133 0.32728 0.33129 0.33990 Eigenvalues --- 0.34276 0.34667 0.35004 0.35053 0.35066 Eigenvalues --- 0.35083 0.35163 0.35186 0.35200 0.35224 Eigenvalues --- 0.35387 0.35502 0.35871 0.35927 0.35952 Eigenvalues --- 0.35962 0.35968 0.35979 0.35987 0.36004 Eigenvalues --- 0.36008 0.36012 0.36019 0.36021 0.36041 Eigenvalues --- 0.36186 0.36432 0.36908 0.37336 0.43458 Eigenvalues --- 0.43523 0.43549 0.43580 0.43602 0.43688 Eigenvalues --- 0.44688 0.46767 0.47701 0.47753 0.47789 Eigenvalues --- 0.47940 0.47982 0.48305 0.48349 0.48394 Eigenvalues --- 0.48449 0.48553 0.48585 0.53463 0.57818 Eigenvalues --- 0.60313 0.90984 0.94896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.75916427D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.01375 -0.60119 -0.05592 -0.35664 Iteration 1 RMS(Cart)= 0.05648667 RMS(Int)= 0.00084801 Iteration 2 RMS(Cart)= 0.00160479 RMS(Int)= 0.00007065 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00007064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90367 0.00003 0.00039 0.00017 0.00056 2.90423 R2 2.90262 0.00003 -0.00038 0.00015 -0.00022 2.90240 R3 2.89914 -0.00010 0.00047 -0.00064 -0.00016 2.89898 R4 2.80660 -0.00005 0.00068 -0.00081 -0.00012 2.80648 R5 2.06407 -0.00002 0.00034 -0.00020 0.00014 2.06421 R6 2.05807 0.00001 0.00031 0.00002 0.00032 2.05840 R7 2.06414 -0.00000 0.00031 -0.00006 0.00025 2.06439 R8 2.06379 -0.00000 0.00023 0.00000 0.00024 2.06402 R9 2.05888 -0.00004 0.00023 -0.00018 0.00005 2.05892 R10 2.06405 -0.00002 0.00031 -0.00017 0.00014 2.06418 R11 2.06492 -0.00003 0.00022 -0.00014 0.00008 2.06500 R12 2.06144 -0.00001 0.00015 -0.00015 0.00001 2.06145 R13 2.06486 0.00001 0.00032 0.00000 0.00033 2.06519 R14 2.53248 -0.00023 -0.00006 -0.00056 -0.00062 2.53186 R15 1.92404 -0.00004 0.00138 -0.00062 0.00076 1.92479 R16 2.94081 0.00014 -0.00063 -0.00037 -0.00100 2.93980 R17 2.33095 -0.00023 0.00082 -0.00072 0.00010 2.33105 R18 2.89236 -0.00032 0.00302 -0.00160 0.00142 2.89378 R19 2.80867 0.00057 0.00044 0.00098 0.00142 2.81008 R20 2.05738 -0.00006 -0.00114 -0.00045 -0.00159 2.05579 R21 2.63687 -0.00047 -0.00006 -0.00140 -0.00146 2.63541 R22 2.63981 0.00006 0.00090 -0.00001 0.00089 2.64070 R23 2.63236 -0.00004 0.00051 -0.00030 0.00022 2.63257 R24 2.04460 0.00017 -0.00003 0.00064 0.00060 2.04520 R25 2.62698 0.00001 0.00032 -0.00001 0.00031 2.62729 R26 2.04766 -0.00002 0.00016 -0.00012 0.00004 2.04770 R27 2.63097 0.00013 0.00052 0.00029 0.00080 2.63178 R28 2.04725 -0.00002 0.00021 -0.00011 0.00010 2.04734 R29 2.62714 -0.00011 0.00013 -0.00044 -0.00031 2.62683 R30 2.04776 -0.00002 0.00020 -0.00014 0.00007 2.04782 R31 2.04625 0.00011 0.00064 0.00027 0.00091 2.04716 R32 2.80343 0.00027 -0.00032 0.00119 0.00087 2.80429 R33 2.57152 0.00004 0.00017 -0.00019 -0.00002 2.57150 R34 2.86595 0.00035 -0.00021 0.00130 0.00109 2.86704 R35 2.05564 0.00020 -0.00136 0.00127 -0.00009 2.05555 R36 2.05894 0.00001 -0.00055 -0.00017 -0.00072 2.05823 R37 2.63912 -0.00011 0.00008 -0.00025 -0.00017 2.63895 R38 2.63650 -0.00001 0.00087 -0.00029 0.00058 2.63708 R39 2.62813 0.00000 0.00058 -0.00011 0.00047 2.62860 R40 2.04617 -0.00010 0.00046 -0.00015 0.00031 2.04648 R41 2.63262 -0.00012 0.00034 -0.00040 -0.00007 2.63255 R42 2.04774 -0.00002 0.00019 -0.00010 0.00008 2.04782 R43 2.62853 -0.00004 0.00062 -0.00019 0.00043 2.62897 R44 2.04744 -0.00001 0.00018 -0.00009 0.00008 2.04752 R45 2.63152 -0.00013 0.00030 -0.00049 -0.00020 2.63132 R46 2.04767 -0.00001 0.00017 -0.00007 0.00009 2.04776 R47 2.04915 -0.00005 0.00053 -0.00032 0.00021 2.04937 R48 2.84061 -0.00016 -0.00156 -0.00034 -0.00190 2.83872 R49 2.33770 -0.00023 0.00162 -0.00082 0.00080 2.33851 R50 2.63858 0.00007 0.00064 0.00007 0.00071 2.63929 R51 2.63760 -0.00026 0.00068 -0.00092 -0.00023 2.63737 R52 2.62619 -0.00004 0.00024 -0.00015 0.00009 2.62628 R53 2.04672 -0.00003 0.00020 -0.00014 0.00006 2.04678 R54 2.63195 -0.00007 0.00042 -0.00035 0.00007 2.63202 R55 2.04703 0.00000 0.00009 -0.00002 0.00007 2.04710 R56 2.62979 -0.00001 0.00051 -0.00017 0.00034 2.63013 R57 2.04719 -0.00001 0.00017 -0.00007 0.00010 2.04729 R58 2.62939 0.00003 0.00013 0.00000 0.00013 2.62952 R59 2.04700 -0.00001 0.00009 -0.00006 0.00002 2.04703 R60 2.04667 0.00008 0.00009 0.00024 0.00033 2.04700 A1 1.93165 -0.00002 0.00021 -0.00026 -0.00005 1.93160 A2 1.91293 -0.00000 0.00001 0.00033 0.00034 1.91326 A3 1.92437 0.00006 0.00073 0.00123 0.00197 1.92633 A4 1.91538 -0.00000 0.00009 -0.00029 -0.00019 1.91519 A5 1.92660 -0.00002 -0.00082 -0.00111 -0.00194 1.92466 A6 1.85127 -0.00001 -0.00024 0.00012 -0.00012 1.85115 A7 1.91449 0.00001 -0.00002 0.00000 -0.00002 1.91447 A8 1.93966 -0.00009 0.00074 -0.00113 -0.00039 1.93927 A9 1.93039 0.00000 0.00020 0.00010 0.00030 1.93069 A10 1.89396 0.00004 -0.00000 0.00030 0.00030 1.89425 A11 1.88679 0.00001 -0.00044 0.00040 -0.00004 1.88675 A12 1.89738 0.00004 -0.00052 0.00038 -0.00014 1.89724 A13 1.93070 -0.00001 0.00052 -0.00016 0.00035 1.93105 A14 1.93839 -0.00004 0.00089 -0.00068 0.00021 1.93859 A15 1.91524 0.00000 -0.00066 0.00009 -0.00057 1.91467 A16 1.89845 0.00001 0.00014 -0.00022 -0.00008 1.89837 A17 1.88738 0.00001 -0.00045 0.00062 0.00017 1.88755 A18 1.89252 0.00002 -0.00047 0.00038 -0.00009 1.89243 A19 1.93917 -0.00003 0.00037 -0.00033 0.00004 1.93921 A20 1.91757 -0.00000 -0.00059 0.00004 -0.00055 1.91702 A21 1.93807 0.00001 0.00044 0.00001 0.00045 1.93852 A22 1.88652 0.00003 0.00009 0.00043 0.00052 1.88704 A23 1.89400 0.00000 0.00006 -0.00010 -0.00004 1.89396 A24 1.88696 -0.00001 -0.00040 -0.00003 -0.00043 1.88653 A25 2.21350 -0.00011 -0.00111 -0.00013 -0.00193 2.21157 A26 2.06125 0.00003 0.00209 -0.00022 0.00117 2.06242 A27 2.00838 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-0.00352 0.00142 -0.08150 D126 0.02667 -0.00002 -0.00035 -0.00184 -0.00219 0.02448 D127 -3.12009 0.00002 0.00119 0.00066 0.00186 -3.11823 D128 -3.04151 -0.00000 -0.00147 0.00354 0.00205 -3.03946 D129 0.07704 0.00001 -0.00604 0.00360 -0.00245 0.07459 D130 -0.00799 -0.00001 0.00165 -0.00042 0.00123 -0.00675 D131 3.11056 0.00000 -0.00292 -0.00035 -0.00327 3.10729 D132 -0.02425 0.00004 -0.00033 0.00278 0.00245 -0.02180 D133 3.12478 0.00002 -0.00006 0.00197 0.00190 3.12668 D134 3.12254 0.00000 -0.00188 0.00027 -0.00162 3.12092 D135 -0.01162 -0.00001 -0.00161 -0.00054 -0.00216 -0.01378 D136 0.00298 -0.00002 -0.00028 -0.00144 -0.00172 0.00126 D137 -3.13146 -0.00003 0.00023 -0.00238 -0.00215 -3.13361 D138 3.13711 -0.00001 -0.00055 -0.00062 -0.00117 3.13594 D139 0.00267 -0.00002 -0.00004 -0.00156 -0.00161 0.00106 D140 0.01570 -0.00001 0.00157 -0.00080 0.00077 0.01647 D141 -3.12388 -0.00001 0.00190 -0.00071 0.00119 -3.12269 D142 -3.13305 0.00000 0.00106 0.00014 0.00120 -3.13184 D143 0.01056 0.00000 0.00140 0.00023 0.00163 0.01218 D144 -0.01315 0.00003 -0.00226 0.00173 -0.00053 -0.01368 D145 -3.13194 0.00002 0.00224 0.00171 0.00394 -3.12799 D146 3.12644 0.00003 -0.00259 0.00164 -0.00095 3.12549 D147 0.00765 0.00002 0.00191 0.00161 0.00352 0.01118 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.218916 0.001800 NO RMS Displacement 0.056824 0.001200 NO Predicted change in Energy=-9.074066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239934 2.716413 1.223354 2 6 0 -3.744672 2.909381 0.977505 3 1 0 -4.083876 3.823379 1.470193 4 1 0 -3.961236 2.989076 -0.087027 5 1 0 -4.312252 2.071419 1.388690 6 6 0 -1.442787 3.905629 0.667247 7 1 0 -0.375851 3.779823 0.864212 8 1 0 -1.591162 4.008593 -0.407217 9 1 0 -1.771677 4.828006 1.151202 10 6 0 -1.977732 2.575467 2.728270 11 1 0 -0.913399 2.432806 2.930634 12 1 0 -2.303682 3.478090 3.246951 13 1 0 -2.526949 1.727530 3.145029 14 7 0 -1.773290 1.449574 0.604520 15 6 0 -1.811389 1.132143 -0.696578 16 6 0 -1.267819 -0.268746 -1.099284 17 6 0 -2.247773 -1.413916 -0.828697 18 6 0 -3.549097 -1.184031 -0.383043 19 6 0 -4.446519 -2.238877 -0.232524 20 6 0 -4.057179 -3.540570 -0.527395 21 6 0 -2.762920 -3.778654 -0.983196 22 6 0 -1.870668 -2.723819 -1.136392 23 1 0 -0.871375 -2.926453 -1.502336 24 1 0 -2.446735 -4.786752 -1.224209 25 1 0 -4.754213 -4.361173 -0.406862 26 1 0 -5.451210 -2.037467 0.119915 27 1 0 -3.877367 -0.180689 -0.144586 28 7 0 0.124338 -0.570973 -0.672877 29 6 0 1.200224 -0.431559 -1.685397 30 6 0 2.165810 0.718904 -1.471174 31 6 0 1.724844 2.008401 -1.166419 32 6 0 2.632075 3.053847 -1.029135 33 6 0 3.995628 2.827050 -1.202264 34 6 0 4.444071 1.547075 -1.512061 35 6 0 3.533741 0.501330 -1.640882 36 1 0 3.892592 -0.495323 -1.873259 37 1 0 5.502730 1.357873 -1.645093 38 1 0 4.701540 3.642034 -1.095190 39 1 0 2.272923 4.048058 -0.790645 40 1 0 0.667996 2.205554 -1.036096 41 1 0 1.762322 -1.359701 -1.761581 42 1 0 0.698449 -0.302989 -2.643507 43 6 0 0.385339 -0.948905 0.608047 44 6 0 1.745261 -1.476671 0.966703 45 6 0 2.476075 -0.806769 1.950460 46 6 0 3.696155 -1.312873 2.382567 47 6 0 4.183835 -2.505801 1.854363 48 6 0 3.446942 -3.189156 0.891487 49 6 0 2.235215 -2.673507 0.441991 50 1 0 1.665294 -3.221542 -0.298431 51 1 0 3.812534 -4.126333 0.489678 52 1 0 5.131398 -2.904275 2.196487 53 1 0 4.262939 -0.779470 3.136041 54 1 0 2.087042 0.110797 2.374550 55 8 0 -0.471630 -0.878639 1.498012 56 1 0 -1.206376 -0.177581 -2.181594 57 8 0 -2.245112 1.863226 -1.590457 58 1 0 -1.414170 0.719098 1.216808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1893683 0.1356101 0.1014435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2952.1712220397 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.17D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002733 -0.001150 -0.001476 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46405467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2280 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-12 for 3159 3098. Error on total polarization charges = 0.02352 SCF Done: E(RB3LYP) = -1267.99627476 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000002392 -0.000294247 -0.000116072 2 6 -0.000035016 -0.000103343 0.000000818 3 1 -0.000095498 0.000027147 -0.000008611 4 1 0.000028696 0.000044067 -0.000064514 5 1 0.000067383 0.000042562 -0.000029313 6 6 0.000198055 0.000186133 0.000157019 7 1 0.000025638 -0.000110579 0.000141180 8 1 0.000075475 -0.000130128 -0.000075883 9 1 -0.000057127 -0.000018537 -0.000077545 10 6 0.000103661 0.000089200 -0.000024593 11 1 -0.000040789 0.000010523 0.000094562 12 1 -0.000009173 -0.000033524 -0.000029478 13 1 0.000011718 0.000066521 0.000005902 14 7 -0.000247311 -0.000444111 -0.000495205 15 6 0.000113086 0.001329110 -0.000691207 16 6 -0.000263176 -0.000679952 0.000311504 17 6 0.000335342 0.000023288 0.000259115 18 6 -0.000046010 -0.000057422 -0.000158704 19 6 -0.000188680 -0.000158109 -0.000039269 20 6 0.000171686 0.000071970 0.000080588 21 6 0.000206707 -0.000018882 -0.000060123 22 6 -0.000212516 0.000166253 -0.000047052 23 1 0.000012835 0.000028813 0.000048344 24 1 0.000020514 -0.000020293 0.000072529 25 1 0.000036064 0.000028425 -0.000010805 26 1 -0.000063712 -0.000023285 -0.000026361 27 1 -0.000119241 -0.000004474 -0.000096051 28 7 0.000006495 0.000190093 -0.000558269 29 6 0.000765198 -0.000224226 0.000770069 30 6 0.000000452 0.000106036 -0.000301475 31 6 -0.000083407 -0.000002662 0.000122269 32 6 -0.000130774 0.000018191 -0.000171986 33 6 -0.000069893 0.000007595 0.000103691 34 6 0.000070957 -0.000169675 0.000015808 35 6 -0.000014425 0.000275246 0.000127541 36 1 0.000116560 -0.000043047 0.000035769 37 1 0.000030195 0.000006811 0.000044235 38 1 -0.000043359 -0.000029149 0.000005535 39 1 -0.000038698 0.000016057 -0.000043304 40 1 -0.000076949 0.000071149 -0.000378681 41 1 0.000060884 -0.000578295 -0.000118514 42 1 -0.000180993 0.000255394 0.000300927 43 6 0.000000913 -0.000787249 0.001084704 44 6 0.000632893 0.000227117 -0.000580099 45 6 -0.000193157 -0.000141396 -0.000189600 46 6 -0.000056597 0.000108336 0.000001945 47 6 -0.000050577 -0.000004469 0.000088935 48 6 0.000198292 0.000075161 -0.000075305 49 6 -0.000097283 -0.000327694 0.000248680 50 1 0.000060911 0.000179532 0.000120141 51 1 0.000018582 0.000044957 -0.000015439 52 1 0.000008578 -0.000042762 0.000046080 53 1 -0.000028114 -0.000000528 -0.000015348 54 1 -0.000030661 0.000080158 -0.000071568 55 8 -0.000400140 0.000788778 -0.000021894 56 1 -0.000393734 0.000381600 -0.000245937 57 8 -0.000201781 -0.000643700 0.000051807 58 1 0.000093411 0.000145514 0.000498505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001329110 RMS 0.000259332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398661 RMS 0.000214147 Search for a local minimum. Step number 10 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.19D-04 DEPred=-9.07D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 7.8994D-01 7.5216D-01 Trust test= 1.32D+00 RLast= 2.51D-01 DXMaxT set to 7.52D-01 ITU= 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00088 0.00345 0.00356 0.00405 0.00627 Eigenvalues --- 0.00697 0.00822 0.00875 0.00975 0.01385 Eigenvalues --- 0.01483 0.01621 0.01654 0.01758 0.01948 Eigenvalues --- 0.02131 0.02243 0.02257 0.02268 0.02272 Eigenvalues --- 0.02277 0.02278 0.02283 0.02288 0.02293 Eigenvalues --- 0.02294 0.02295 0.02296 0.02299 0.02299 Eigenvalues --- 0.02300 0.02304 0.02304 0.02305 0.02305 Eigenvalues --- 0.02307 0.02308 0.02313 0.02314 0.02732 Eigenvalues --- 0.02953 0.03578 0.04597 0.04772 0.05253 Eigenvalues --- 0.05471 0.05508 0.05525 0.05534 0.05682 Eigenvalues --- 0.05690 0.05695 0.06015 0.06326 0.06599 Eigenvalues --- 0.06847 0.07198 0.10534 0.13649 0.15107 Eigenvalues --- 0.15291 0.15654 0.15979 0.15989 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16013 0.16017 0.16019 Eigenvalues --- 0.16050 0.18555 0.21689 0.21910 0.21993 Eigenvalues --- 0.21999 0.22000 0.22006 0.22016 0.22144 Eigenvalues --- 0.22628 0.23413 0.23435 0.23558 0.24280 Eigenvalues --- 0.24809 0.24927 0.25041 0.25198 0.26044 Eigenvalues --- 0.27215 0.28348 0.29199 0.29370 0.29666 Eigenvalues --- 0.30925 0.32025 0.33034 0.33689 0.34099 Eigenvalues --- 0.34397 0.34691 0.35014 0.35054 0.35067 Eigenvalues --- 0.35088 0.35158 0.35186 0.35200 0.35224 Eigenvalues --- 0.35378 0.35559 0.35870 0.35922 0.35959 Eigenvalues --- 0.35966 0.35969 0.35980 0.35987 0.36004 Eigenvalues --- 0.36008 0.36012 0.36019 0.36021 0.36046 Eigenvalues --- 0.36199 0.36459 0.36998 0.38178 0.43458 Eigenvalues --- 0.43529 0.43549 0.43583 0.43612 0.43691 Eigenvalues --- 0.44852 0.46803 0.47669 0.47748 0.47782 Eigenvalues --- 0.47941 0.47987 0.48315 0.48347 0.48413 Eigenvalues --- 0.48445 0.48552 0.48590 0.53597 0.58104 Eigenvalues --- 0.65862 0.91879 0.94936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.59266218D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26407 0.53158 -0.46939 -0.08370 -0.24257 Iteration 1 RMS(Cart)= 0.05161575 RMS(Int)= 0.00074379 Iteration 2 RMS(Cart)= 0.00131483 RMS(Int)= 0.00010887 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00010887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90423 -0.00010 0.00043 0.00004 0.00047 2.90470 R2 2.90240 0.00002 -0.00038 0.00035 -0.00002 2.90237 R3 2.89898 -0.00007 0.00027 -0.00037 -0.00010 2.89888 R4 2.80648 0.00024 0.00034 0.00009 0.00042 2.80690 R5 2.06421 -0.00009 0.00027 -0.00029 -0.00002 2.06419 R6 2.05840 -0.00002 0.00033 -0.00016 0.00016 2.05856 R7 2.06439 -0.00007 0.00029 -0.00021 0.00008 2.06448 R8 2.06402 -0.00016 0.00024 -0.00036 -0.00013 2.06390 R9 2.05892 -0.00017 0.00019 -0.00041 -0.00022 2.05870 R10 2.06418 -0.00008 0.00025 -0.00028 -0.00002 2.06416 R11 2.06500 -0.00009 0.00017 -0.00026 -0.00009 2.06491 R12 2.06145 -0.00002 0.00010 -0.00013 -0.00003 2.06142 R13 2.06519 -0.00006 0.00032 -0.00019 0.00014 2.06533 R14 2.53186 0.00041 -0.00029 0.00047 0.00018 2.53204 R15 1.92479 -0.00048 0.00122 -0.00106 0.00015 1.92495 R16 2.93980 -0.00030 -0.00066 0.00026 -0.00040 2.93940 R17 2.33105 -0.00039 0.00058 -0.00076 -0.00018 2.33087 R18 2.89378 -0.00011 0.00268 -0.00045 0.00223 2.89601 R19 2.81008 -0.00052 0.00064 -0.00042 0.00023 2.81031 R20 2.05579 0.00044 -0.00135 0.00101 -0.00034 2.05545 R21 2.63541 -0.00009 -0.00047 -0.00023 -0.00070 2.63470 R22 2.64070 0.00002 0.00090 -0.00002 0.00088 2.64159 R23 2.63257 0.00008 0.00040 -0.00002 0.00038 2.63295 R24 2.04520 -0.00015 0.00013 -0.00025 -0.00012 2.04508 R25 2.62729 -0.00031 0.00031 -0.00050 -0.00020 2.62709 R26 2.04770 -0.00003 0.00012 -0.00009 0.00003 2.04773 R27 2.63178 -0.00008 0.00058 -0.00019 0.00039 2.63217 R28 2.04734 -0.00005 0.00017 -0.00013 0.00004 2.04738 R29 2.62683 -0.00009 -0.00004 -0.00022 -0.00026 2.62657 R30 2.04782 -0.00005 0.00016 -0.00015 0.00001 2.04783 R31 2.04716 -0.00002 0.00075 -0.00014 0.00061 2.04777 R32 2.80429 -0.00058 -0.00006 -0.00054 -0.00060 2.80369 R33 2.57150 -0.00048 0.00012 0.00010 0.00022 2.57172 R34 2.86704 0.00014 0.00004 0.00114 0.00117 2.86822 R35 2.05555 0.00013 -0.00098 0.00080 -0.00018 2.05538 R36 2.05823 0.00043 -0.00067 0.00091 0.00024 2.05847 R37 2.63895 -0.00032 -0.00001 -0.00043 -0.00044 2.63851 R38 2.63708 -0.00006 0.00076 -0.00026 0.00050 2.63758 R39 2.62860 -0.00006 0.00053 -0.00015 0.00038 2.62899 R40 2.04648 -0.00038 0.00049 -0.00092 -0.00043 2.04605 R41 2.63255 -0.00022 0.00021 -0.00048 -0.00027 2.63228 R42 2.04782 -0.00005 0.00015 -0.00014 0.00001 2.04783 R43 2.62897 -0.00022 0.00058 -0.00045 0.00013 2.62910 R44 2.04752 -0.00005 0.00014 -0.00013 0.00001 2.04754 R45 2.63132 -0.00014 0.00012 -0.00038 -0.00026 2.63107 R46 2.04776 -0.00004 0.00014 -0.00012 0.00002 2.04778 R47 2.04937 -0.00011 0.00044 -0.00036 0.00009 2.04945 R48 2.83872 0.00042 -0.00179 0.00118 -0.00061 2.83810 R49 2.33851 -0.00082 0.00138 -0.00113 0.00025 2.33876 R50 2.63929 -0.00006 0.00062 -0.00009 0.00053 2.63982 R51 2.63737 -0.00019 0.00043 -0.00056 -0.00013 2.63723 R52 2.62628 -0.00004 0.00017 -0.00014 0.00003 2.62631 R53 2.04678 -0.00006 0.00015 -0.00019 -0.00004 2.04674 R54 2.63202 -0.00012 0.00031 -0.00033 -0.00002 2.63200 R55 2.04710 -0.00002 0.00007 -0.00006 0.00001 2.04711 R56 2.63013 -0.00017 0.00044 -0.00031 0.00013 2.63026 R57 2.04729 -0.00005 0.00014 -0.00012 0.00002 2.04731 R58 2.62952 0.00000 0.00010 -0.00003 0.00007 2.62960 R59 2.04703 -0.00001 0.00006 -0.00004 0.00002 2.04704 R60 2.04700 0.00001 0.00016 0.00007 0.00023 2.04723 A1 1.93160 -0.00004 0.00014 -0.00062 -0.00048 1.93112 A2 1.91326 0.00013 0.00014 0.00016 0.00030 1.91356 A3 1.92633 -0.00016 0.00114 -0.00030 0.00083 1.92717 A4 1.91519 -0.00015 0.00005 -0.00069 -0.00065 1.91454 A5 1.92466 0.00024 -0.00127 0.00124 -0.00002 1.92464 A6 1.85115 -0.00001 -0.00021 0.00024 0.00004 1.85118 A7 1.91447 0.00005 -0.00002 0.00040 0.00038 1.91485 A8 1.93927 -0.00011 0.00041 -0.00106 -0.00065 1.93862 A9 1.93069 -0.00001 0.00024 -0.00003 0.00020 1.93089 A10 1.89425 0.00001 0.00010 0.00000 0.00010 1.89435 A11 1.88675 -0.00001 -0.00033 0.00026 -0.00007 1.88668 A12 1.89724 0.00007 -0.00042 0.00047 0.00005 1.89729 A13 1.93105 -0.00007 0.00048 -0.00055 -0.00007 1.93099 A14 1.93859 0.00000 0.00069 -0.00043 0.00026 1.93885 A15 1.91467 -0.00000 -0.00067 0.00032 -0.00035 1.91431 A16 1.89837 0.00005 0.00007 0.00022 0.00029 1.89867 A17 1.88755 -0.00000 -0.00024 0.00009 -0.00015 1.88740 A18 1.89243 0.00003 -0.00036 0.00037 0.00001 1.89245 A19 1.93921 -0.00007 0.00029 -0.00061 -0.00032 1.93889 A20 1.91702 0.00008 -0.00062 0.00066 0.00004 1.91705 A21 1.93852 -0.00003 0.00045 -0.00038 0.00007 1.93859 A22 1.88704 0.00001 0.00023 0.00033 0.00056 1.88760 A23 1.89396 0.00003 0.00004 -0.00014 -0.00010 1.89386 A24 1.88653 -0.00002 -0.00041 0.00016 -0.00024 1.88629 A25 2.21157 0.00052 -0.00147 0.00201 -0.00055 2.21102 A26 2.06242 -0.00034 0.00191 -0.00160 -0.00078 2.06164 A27 2.00852 -0.00019 0.00039 -0.00048 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-0.07874 D126 0.02448 0.00002 -0.00087 -0.00000 -0.00087 0.02361 D127 -3.11823 -0.00003 0.00155 -0.00122 0.00033 -3.11790 D128 -3.03946 -0.00010 -0.00022 -0.00194 -0.00217 -3.04163 D129 0.07459 0.00003 -0.00507 0.00243 -0.00266 0.07193 D130 -0.00675 -0.00002 0.00153 -0.00133 0.00020 -0.00655 D131 3.10729 0.00011 -0.00332 0.00303 -0.00029 3.10700 D132 -0.02180 -0.00002 0.00050 0.00052 0.00102 -0.02078 D133 3.12668 -0.00001 0.00056 0.00025 0.00081 3.12749 D134 3.12092 0.00002 -0.00193 0.00175 -0.00019 3.12073 D135 -0.01378 0.00004 -0.00187 0.00148 -0.00040 -0.01418 D136 0.00126 0.00003 -0.00079 0.00029 -0.00049 0.00077 D137 -3.13361 0.00002 -0.00049 -0.00054 -0.00103 -3.13464 D138 3.13594 0.00002 -0.00084 0.00056 -0.00028 3.13565 D139 0.00106 0.00000 -0.00055 -0.00027 -0.00082 0.00024 D140 0.01647 -0.00004 0.00145 -0.00162 -0.00017 0.01629 D141 -3.12269 -0.00006 0.00184 -0.00199 -0.00015 -3.12284 D142 -3.13184 -0.00002 0.00116 -0.00079 0.00037 -3.13148 D143 0.01218 -0.00004 0.00155 -0.00116 0.00038 0.01257 D144 -0.01368 0.00003 -0.00183 0.00215 0.00032 -0.01337 D145 -3.12799 -0.00010 0.00297 -0.00214 0.00082 -3.12717 D146 3.12549 0.00005 -0.00222 0.00251 0.00030 3.12579 D147 0.01118 -0.00007 0.00258 -0.00177 0.00080 0.01198 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.213009 0.001800 NO RMS Displacement 0.051862 0.001200 NO Predicted change in Energy=-7.310850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264548 2.714487 1.219650 2 6 0 -3.783802 2.835378 1.019824 3 1 0 -4.149394 3.739362 1.512084 4 1 0 -4.036518 2.890891 -0.038345 5 1 0 -4.299223 1.977890 1.458634 6 6 0 -1.541691 3.932840 0.626364 7 1 0 -0.464791 3.860472 0.793330 8 1 0 -1.725983 4.014985 -0.444207 9 1 0 -1.900224 4.844559 1.109432 10 6 0 -1.948592 2.604323 2.716732 11 1 0 -0.873037 2.511610 2.885817 12 1 0 -2.298409 3.497805 3.235656 13 1 0 -2.445544 1.737972 3.160529 14 7 0 -1.758257 1.463322 0.599556 15 6 0 -1.822844 1.129249 -0.696419 16 6 0 -1.256656 -0.262154 -1.100029 17 6 0 -2.227388 -1.419436 -0.841297 18 6 0 -3.511130 -1.219870 -0.335291 19 6 0 -4.392705 -2.288974 -0.189968 20 6 0 -4.004603 -3.574305 -0.550456 21 6 0 -2.728107 -3.781839 -1.067767 22 6 0 -1.852110 -2.712898 -1.215675 23 1 0 -0.866894 -2.890608 -1.630436 24 1 0 -2.414067 -4.776538 -1.361513 25 1 0 -4.689309 -4.405804 -0.433828 26 1 0 -5.383829 -2.111574 0.210551 27 1 0 -3.838192 -0.230053 -0.044650 28 7 0 0.133600 -0.560638 -0.664463 29 6 0 1.214695 -0.422301 -1.671100 30 6 0 2.173056 0.736999 -1.467959 31 6 0 1.728938 2.023599 -1.156672 32 6 0 2.632068 3.074155 -1.029703 33 6 0 3.994612 2.855441 -1.219267 34 6 0 4.446363 1.578169 -1.535643 35 6 0 3.540362 0.527666 -1.654420 36 1 0 3.902029 -0.466554 -1.892989 37 1 0 5.504380 1.394860 -1.681502 38 1 0 4.697223 3.674204 -1.119483 39 1 0 2.270085 4.066014 -0.785738 40 1 0 0.673085 2.215157 -1.012538 41 1 0 1.785102 -1.346562 -1.729230 42 1 0 0.719131 -0.312689 -2.634927 43 6 0 0.387147 -0.940942 0.617380 44 6 0 1.742537 -1.474730 0.982857 45 6 0 2.468306 -0.809795 1.974091 46 6 0 3.684764 -1.319655 2.412001 47 6 0 4.174275 -2.510697 1.881272 48 6 0 3.442588 -3.188635 0.910530 49 6 0 2.234177 -2.669739 0.455750 50 1 0 1.667487 -3.213676 -0.290328 51 1 0 3.809733 -4.124305 0.506607 52 1 0 5.119413 -2.911801 2.227049 53 1 0 4.247272 -0.790586 3.171720 54 1 0 2.077365 0.106126 2.399929 55 8 0 -0.476102 -0.873943 1.501695 56 1 0 -1.187663 -0.166517 -2.181317 57 8 0 -2.313818 1.831230 -1.583859 58 1 0 -1.385540 0.740260 1.212654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1878906 0.1355325 0.1014044 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.4337336166 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.34D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.000485 0.000549 -0.003318 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46523532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2905 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2756 2368. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99629330 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000151199 -0.000145068 -0.000171879 2 6 -0.000162885 -0.000045665 -0.000067862 3 1 -0.000090626 0.000021282 -0.000017771 4 1 0.000043327 0.000018401 -0.000051221 5 1 0.000112523 0.000044763 -0.000015467 6 6 0.000116040 0.000148976 0.000160904 7 1 -0.000016873 -0.000040965 0.000070477 8 1 0.000055531 -0.000095790 -0.000087510 9 1 -0.000050894 -0.000044252 -0.000098538 10 6 0.000025408 0.000031992 -0.000036483 11 1 -0.000021026 0.000005236 0.000093465 12 1 -0.000005712 -0.000027132 -0.000038658 13 1 0.000034747 0.000073444 0.000005679 14 7 -0.000159379 -0.000372694 -0.000695017 15 6 -0.000740985 -0.000196953 0.000826616 16 6 -0.000168101 -0.000808448 0.000269534 17 6 0.000266483 0.000241333 0.000189239 18 6 -0.000022141 0.000020660 -0.000083865 19 6 -0.000111830 -0.000130651 -0.000080321 20 6 0.000121920 0.000150758 0.000059688 21 6 0.000208776 -0.000088624 -0.000024456 22 6 -0.000063586 0.000197033 -0.000048303 23 1 0.000157920 -0.000137079 0.000018961 24 1 0.000031504 -0.000019558 0.000069936 25 1 0.000027250 0.000043056 -0.000020226 26 1 -0.000067810 -0.000002572 -0.000025354 27 1 -0.000114046 0.000045537 -0.000154267 28 7 0.000788909 0.000690031 -0.000752135 29 6 0.000459268 -0.000252088 0.000447939 30 6 0.000025266 -0.000238027 -0.000305285 31 6 -0.000086332 0.000065624 0.000152145 32 6 -0.000110242 -0.000008983 -0.000138705 33 6 -0.000073437 -0.000023244 0.000112369 34 6 0.000079382 -0.000153186 0.000025982 35 6 -0.000085722 0.000239591 0.000135775 36 1 0.000148580 -0.000104119 0.000008987 37 1 0.000025301 0.000003906 0.000053963 38 1 -0.000053663 -0.000028456 0.000021063 39 1 -0.000037464 0.000004824 -0.000029534 40 1 -0.000025868 -0.000131125 -0.000247087 41 1 -0.000026158 -0.000397807 -0.000012013 42 1 -0.000089880 0.000281603 0.000303938 43 6 -0.001041057 -0.001253075 0.001288523 44 6 0.001206095 0.000623190 -0.000789880 45 6 -0.000405490 -0.000195732 -0.000166168 46 6 -0.000048340 0.000128813 -0.000007064 47 6 -0.000089605 0.000038186 0.000119861 48 6 0.000169952 0.000026255 -0.000067342 49 6 -0.000135673 -0.000398054 0.000279767 50 1 0.000034586 0.000241686 0.000068893 51 1 0.000023275 0.000036033 -0.000016580 52 1 0.000014883 -0.000066659 0.000058898 53 1 -0.000034613 0.000010193 -0.000017979 54 1 -0.000009257 0.000110012 -0.000087794 55 8 -0.000064151 0.001147074 -0.000040388 56 1 -0.000382402 0.000443949 -0.000173380 57 8 0.000021150 0.000036421 -0.000692821 58 1 0.000245972 0.000236145 0.000418750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288523 RMS 0.000305451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135988 RMS 0.000201083 Search for a local minimum. Step number 11 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.85D-05 DEPred=-7.31D-05 R= 2.54D-01 Trust test= 2.54D-01 RLast= 2.28D-01 DXMaxT set to 7.52D-01 ITU= 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00144 0.00345 0.00356 0.00405 0.00609 Eigenvalues --- 0.00692 0.00819 0.00878 0.00975 0.01370 Eigenvalues --- 0.01488 0.01590 0.01651 0.01780 0.02000 Eigenvalues --- 0.02167 0.02243 0.02256 0.02269 0.02272 Eigenvalues --- 0.02278 0.02278 0.02284 0.02292 0.02293 Eigenvalues --- 0.02294 0.02295 0.02296 0.02299 0.02300 Eigenvalues --- 0.02301 0.02303 0.02304 0.02305 0.02305 Eigenvalues --- 0.02307 0.02308 0.02313 0.02357 0.02719 Eigenvalues --- 0.03404 0.03781 0.04600 0.04772 0.05255 Eigenvalues --- 0.05462 0.05513 0.05526 0.05535 0.05683 Eigenvalues --- 0.05690 0.05696 0.06019 0.06318 0.06604 Eigenvalues --- 0.06881 0.07168 0.10575 0.13653 0.15101 Eigenvalues --- 0.15292 0.15643 0.15969 0.15987 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16006 0.16009 0.16016 0.16025 Eigenvalues --- 0.16049 0.18481 0.21712 0.21969 0.21994 Eigenvalues --- 0.22000 0.22000 0.22010 0.22062 0.22140 Eigenvalues --- 0.23156 0.23391 0.23440 0.23963 0.24303 Eigenvalues --- 0.24788 0.24934 0.25028 0.25715 0.26037 Eigenvalues --- 0.27465 0.28087 0.29198 0.29356 0.29663 Eigenvalues --- 0.31042 0.31892 0.33058 0.33713 0.34082 Eigenvalues --- 0.34402 0.34690 0.35013 0.35053 0.35057 Eigenvalues --- 0.35074 0.35148 0.35185 0.35200 0.35222 Eigenvalues --- 0.35304 0.35550 0.35870 0.35922 0.35961 Eigenvalues --- 0.35967 0.35980 0.35983 0.35990 0.36005 Eigenvalues --- 0.36008 0.36012 0.36019 0.36029 0.36046 Eigenvalues --- 0.36176 0.36424 0.36971 0.38543 0.43457 Eigenvalues --- 0.43532 0.43550 0.43583 0.43614 0.43652 Eigenvalues --- 0.44900 0.46722 0.47639 0.47753 0.47788 Eigenvalues --- 0.47941 0.47992 0.48313 0.48348 0.48404 Eigenvalues --- 0.48444 0.48551 0.48590 0.53587 0.58111 Eigenvalues --- 0.66029 0.92074 0.94936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-6.51541949D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71639 0.30034 -0.15035 0.09273 0.01930 RFO-DIIS coefs: 0.02161 Iteration 1 RMS(Cart)= 0.02238973 RMS(Int)= 0.00012856 Iteration 2 RMS(Cart)= 0.00022505 RMS(Int)= 0.00001931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90470 -0.00015 -0.00016 -0.00031 -0.00047 2.90423 R2 2.90237 0.00001 0.00006 -0.00003 0.00003 2.90241 R3 2.89888 -0.00005 -0.00000 -0.00018 -0.00019 2.89869 R4 2.80690 0.00006 -0.00012 -0.00017 -0.00029 2.80661 R5 2.06419 -0.00009 -0.00002 -0.00022 -0.00024 2.06395 R6 2.05856 -0.00004 -0.00009 -0.00004 -0.00012 2.05844 R7 2.06448 -0.00009 -0.00005 -0.00018 -0.00023 2.06424 R8 2.06390 -0.00008 0.00001 -0.00021 -0.00020 2.06370 R9 2.05870 -0.00014 0.00004 -0.00030 -0.00026 2.05844 R10 2.06416 -0.00009 -0.00002 -0.00020 -0.00022 2.06394 R11 2.06491 -0.00009 0.00001 -0.00022 -0.00021 2.06470 R12 2.06142 -0.00002 -0.00000 -0.00008 -0.00008 2.06133 R13 2.06533 -0.00008 -0.00007 -0.00017 -0.00024 2.06508 R14 2.53204 0.00047 -0.00000 0.00037 0.00037 2.53241 R15 1.92495 -0.00051 -0.00017 -0.00070 -0.00087 1.92408 R16 2.93940 -0.00063 0.00014 -0.00076 -0.00062 2.93878 R17 2.33087 -0.00051 -0.00002 -0.00051 -0.00052 2.33035 R18 2.89601 -0.00053 -0.00092 -0.00061 -0.00153 2.89448 R19 2.81031 -0.00030 -0.00008 -0.00063 -0.00071 2.80960 R20 2.05545 0.00051 0.00025 0.00087 0.00112 2.05657 R21 2.63470 -0.00022 0.00021 -0.00031 -0.00010 2.63461 R22 2.64159 -0.00020 -0.00033 -0.00022 -0.00055 2.64104 R23 2.63295 0.00000 -0.00014 -0.00006 -0.00020 2.63275 R24 2.04508 -0.00017 0.00003 -0.00036 -0.00033 2.04475 R25 2.62709 -0.00027 0.00003 -0.00044 -0.00042 2.62667 R26 2.04773 -0.00004 -0.00002 -0.00010 -0.00012 2.04761 R27 2.63217 -0.00014 -0.00015 -0.00026 -0.00041 2.63176 R28 2.04738 -0.00006 -0.00003 -0.00013 -0.00015 2.04723 R29 2.62657 -0.00010 0.00008 -0.00025 -0.00017 2.62640 R30 2.04783 -0.00006 -0.00002 -0.00012 -0.00014 2.04769 R31 2.04777 -0.00014 -0.00024 -0.00018 -0.00042 2.04735 R32 2.80369 -0.00091 0.00023 -0.00188 -0.00166 2.80204 R33 2.57172 -0.00082 -0.00007 -0.00075 -0.00082 2.57091 R34 2.86822 -0.00027 -0.00023 -0.00066 -0.00089 2.86732 R35 2.05538 0.00009 0.00016 0.00026 0.00042 2.05580 R36 2.05847 0.00040 0.00002 0.00069 0.00071 2.05918 R37 2.63851 -0.00026 0.00012 -0.00048 -0.00036 2.63815 R38 2.63758 -0.00015 -0.00020 -0.00027 -0.00047 2.63711 R39 2.62899 -0.00014 -0.00015 -0.00023 -0.00038 2.62860 R40 2.04605 -0.00016 0.00003 -0.00025 -0.00022 2.04583 R41 2.63228 -0.00020 0.00004 -0.00035 -0.00031 2.63197 R42 2.04783 -0.00005 -0.00002 -0.00011 -0.00013 2.04770 R43 2.62910 -0.00015 -0.00010 -0.00022 -0.00032 2.62878 R44 2.04754 -0.00006 -0.00002 -0.00014 -0.00016 2.04738 R45 2.63107 -0.00012 0.00006 -0.00030 -0.00024 2.63083 R46 2.04778 -0.00005 -0.00002 -0.00012 -0.00014 2.04764 R47 2.04945 -0.00011 -0.00007 -0.00022 -0.00029 2.04916 R48 2.83810 0.00059 0.00037 0.00086 0.00123 2.83934 R49 2.33876 -0.00097 -0.00021 -0.00078 -0.00099 2.33777 R50 2.63982 -0.00021 -0.00019 -0.00036 -0.00055 2.63928 R51 2.63723 -0.00010 -0.00003 -0.00015 -0.00018 2.63705 R52 2.62631 -0.00003 -0.00002 -0.00015 -0.00017 2.62614 R53 2.04674 -0.00005 -0.00001 -0.00013 -0.00013 2.04661 R54 2.63200 -0.00012 -0.00003 -0.00023 -0.00026 2.63174 R55 2.04711 -0.00002 -0.00001 -0.00008 -0.00009 2.04702 R56 2.63026 -0.00022 -0.00007 -0.00038 -0.00045 2.62980 R57 2.04731 -0.00006 -0.00002 -0.00013 -0.00015 2.04716 R58 2.62960 -0.00005 -0.00002 -0.00015 -0.00017 2.62942 R59 2.04704 -0.00001 -0.00001 -0.00005 -0.00006 2.04698 R60 2.04723 0.00001 -0.00007 -0.00000 -0.00007 2.04716 A1 1.93112 0.00001 0.00011 -0.00013 -0.00002 1.93110 A2 1.91356 0.00009 -0.00011 0.00032 0.00021 1.91377 A3 1.92717 -0.00012 -0.00030 -0.00064 -0.00095 1.92622 A4 1.91454 -0.00011 0.00016 -0.00045 -0.00029 1.91425 A5 1.92464 0.00012 0.00013 0.00082 0.00095 1.92560 A6 1.85118 0.00001 0.00001 0.00009 0.00010 1.85128 A7 1.91485 0.00002 -0.00010 0.00014 0.00004 1.91489 A8 1.93862 -0.00006 0.00012 -0.00041 -0.00029 1.93833 A9 1.93089 0.00001 -0.00008 0.00006 -0.00002 1.93088 A10 1.89435 0.00000 -0.00003 -0.00009 -0.00012 1.89423 A11 1.88668 -0.00002 0.00006 -0.00009 -0.00003 1.88665 A12 1.89729 0.00006 0.00004 0.00040 0.00043 1.89772 A13 1.93099 -0.00004 -0.00003 -0.00030 -0.00033 1.93066 A14 1.93885 0.00001 -0.00016 0.00008 -0.00007 1.93877 A15 1.91431 -0.00004 0.00018 -0.00017 0.00002 1.91433 A16 1.89867 0.00001 -0.00009 0.00010 0.00001 1.89868 A17 1.88740 0.00001 0.00007 -0.00013 -0.00006 1.88734 A18 1.89245 0.00005 0.00003 0.00042 0.00045 1.89290 A19 1.93889 -0.00006 0.00004 -0.00030 -0.00026 1.93863 A20 1.91705 0.00007 0.00007 0.00031 0.00038 1.91743 A21 1.93859 -0.00001 -0.00007 -0.00007 -0.00014 1.93845 A22 1.88760 -0.00001 -0.00016 0.00006 -0.00010 1.88750 A23 1.89386 0.00002 0.00002 0.00002 0.00004 1.89389 A24 1.88629 -0.00003 0.00011 -0.00001 0.00010 1.88639 A25 2.21102 0.00037 0.00034 0.00080 0.00133 2.21236 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-0.00198 -0.00309 -0.08183 D126 0.02361 0.00003 0.00028 0.00083 0.00112 0.02473 D127 -3.11790 -0.00003 -0.00028 -0.00076 -0.00105 -3.11895 D128 -3.04163 -0.00007 0.00051 0.00018 0.00069 -3.04093 D129 0.07193 0.00007 0.00122 0.00335 0.00457 0.07650 D130 -0.00655 -0.00001 -0.00022 -0.00077 -0.00099 -0.00754 D131 3.10700 0.00013 0.00049 0.00240 0.00289 3.10989 D132 -0.02078 -0.00005 -0.00028 -0.00087 -0.00114 -0.02192 D133 3.12749 -0.00002 -0.00026 -0.00044 -0.00069 3.12680 D134 3.12073 0.00001 0.00029 0.00074 0.00103 3.12176 D135 -0.01418 0.00004 0.00031 0.00117 0.00148 -0.01270 D136 0.00077 0.00005 0.00021 0.00083 0.00103 0.00180 D137 -3.13464 0.00004 0.00028 0.00072 0.00100 -3.13364 D138 3.13565 0.00002 0.00019 0.00040 0.00058 3.13624 D139 0.00024 0.00001 0.00026 0.00029 0.00055 0.00079 D140 0.01629 -0.00003 -0.00015 -0.00076 -0.00091 0.01538 D141 -3.12284 -0.00006 -0.00019 -0.00126 -0.00145 -3.12430 D142 -3.13148 -0.00002 -0.00023 -0.00065 -0.00088 -3.13235 D143 0.01257 -0.00005 -0.00027 -0.00115 -0.00142 0.01115 D144 -0.01337 0.00001 0.00016 0.00074 0.00089 -0.01247 D145 -3.12717 -0.00013 -0.00055 -0.00239 -0.00294 -3.13011 D146 3.12579 0.00004 0.00020 0.00123 0.00143 3.12722 D147 0.01198 -0.00009 -0.00050 -0.00190 -0.00240 0.00957 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.081648 0.001800 NO RMS Displacement 0.022406 0.001200 NO Predicted change in Energy=-3.235726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279599 2.709747 1.212600 2 6 0 -3.794117 2.846464 0.990194 3 1 0 -4.157864 3.753150 1.478555 4 1 0 -4.029927 2.906708 -0.071545 5 1 0 -4.324719 1.993612 1.419533 6 6 0 -1.535945 3.923947 0.636710 7 1 0 -0.462313 3.838477 0.817279 8 1 0 -1.705203 4.014727 -0.435503 9 1 0 -1.890617 4.836287 1.121188 10 6 0 -1.987441 2.589359 2.713621 11 1 0 -0.915595 2.485173 2.898145 12 1 0 -2.336032 3.483638 3.231904 13 1 0 -2.499395 1.725838 3.145404 14 7 0 -1.777489 1.456253 0.594184 15 6 0 -1.824975 1.127532 -0.704098 16 6 0 -1.259876 -0.265524 -1.102227 17 6 0 -2.227555 -1.423318 -0.839184 18 6 0 -3.521557 -1.220432 -0.361567 19 6 0 -4.400876 -2.290677 -0.212045 20 6 0 -3.999839 -3.580611 -0.539572 21 6 0 -2.712612 -3.791832 -1.027372 22 6 0 -1.839043 -2.721737 -1.180347 23 1 0 -0.844738 -2.902734 -1.570705 24 1 0 -2.388375 -4.790660 -1.294542 25 1 0 -4.682577 -4.413144 -0.419579 26 1 0 -5.400436 -2.110680 0.165530 27 1 0 -3.858117 -0.226699 -0.096944 28 7 0 0.131132 -0.555834 -0.664825 29 6 0 1.210187 -0.419250 -1.672599 30 6 0 2.176204 0.732039 -1.463759 31 6 0 1.738409 2.018825 -1.145218 32 6 0 2.646444 3.064413 -1.014478 33 6 0 4.007430 2.840379 -1.207773 34 6 0 4.452824 1.562705 -1.530731 35 6 0 3.541901 0.517129 -1.653773 36 1 0 3.898484 -0.477751 -1.896513 37 1 0 5.509729 1.375445 -1.679059 38 1 0 4.713962 3.655294 -1.105116 39 1 0 2.289640 4.056617 -0.764660 40 1 0 0.683787 2.213304 -0.996925 41 1 0 1.772992 -1.347984 -1.737321 42 1 0 0.712797 -0.298961 -2.634637 43 6 0 0.385362 -0.933808 0.617115 44 6 0 1.744306 -1.460696 0.982086 45 6 0 2.470249 -0.795461 1.972584 46 6 0 3.688628 -1.303119 2.407424 47 6 0 4.179197 -2.492936 1.875289 48 6 0 3.447355 -3.171338 0.905331 49 6 0 2.237048 -2.654503 0.453536 50 1 0 1.671203 -3.197160 -0.294060 51 1 0 3.816120 -4.105458 0.499386 52 1 0 5.125413 -2.892660 2.219463 53 1 0 4.251775 -0.773531 3.166241 54 1 0 2.079300 0.120055 2.399106 55 8 0 -0.476887 -0.865607 1.501582 56 1 0 -1.188449 -0.175073 -2.184399 57 8 0 -2.292838 1.837528 -1.597245 58 1 0 -1.411195 0.732076 1.209075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1887681 0.1353876 0.1013790 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.5678940474 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.21D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000885 0.000947 -0.000413 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46689075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3070 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3154 2910. Error on total polarization charges = 0.02355 SCF Done: E(RB3LYP) = -1267.99633845 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000122485 -0.000119079 -0.000033916 2 6 -0.000083069 -0.000026345 -0.000038680 3 1 -0.000013543 0.000014030 0.000030884 4 1 0.000006469 0.000034007 -0.000000720 5 1 0.000031699 0.000002298 -0.000007203 6 6 0.000006873 0.000067842 0.000087525 7 1 -0.000004505 0.000010886 0.000000049 8 1 0.000010584 -0.000010450 -0.000032813 9 1 -0.000006127 -0.000028124 -0.000037163 10 6 0.000000586 0.000028140 -0.000033378 11 1 0.000005327 0.000012605 0.000008495 12 1 0.000009564 -0.000013741 -0.000003006 13 1 0.000012677 -0.000003156 -0.000003111 14 7 -0.000070901 -0.000162107 -0.000311224 15 6 -0.000379529 0.000109494 0.000092850 16 6 -0.000370323 -0.000322002 0.000340443 17 6 0.000266653 0.000090606 0.000018547 18 6 0.000027269 0.000076850 -0.000047554 19 6 -0.000069085 -0.000088031 0.000016105 20 6 0.000060671 0.000001135 0.000046770 21 6 0.000031837 0.000030877 -0.000035248 22 6 -0.000107851 0.000010701 -0.000067221 23 1 -0.000009215 -0.000048994 0.000054444 24 1 -0.000007412 -0.000018368 0.000018453 25 1 -0.000001891 -0.000003483 -0.000007595 26 1 -0.000016228 -0.000011461 -0.000001940 27 1 0.000025516 0.000023983 -0.000037511 28 7 0.000346385 0.000378499 -0.000321202 29 6 0.000104855 -0.000108375 0.000194913 30 6 -0.000027691 -0.000085177 -0.000122417 31 6 -0.000003417 -0.000024759 0.000067061 32 6 -0.000002615 0.000016469 -0.000033210 33 6 0.000019632 0.000011807 0.000034934 34 6 0.000007712 -0.000044519 -0.000018593 35 6 -0.000082893 0.000107924 0.000059178 36 1 0.000031018 -0.000051303 -0.000015225 37 1 0.000008866 0.000012840 -0.000000515 38 1 -0.000010040 0.000009959 0.000001988 39 1 0.000004695 0.000007629 0.000005003 40 1 0.000002906 -0.000091996 -0.000103267 41 1 -0.000017149 -0.000048878 0.000001317 42 1 0.000006968 0.000177333 0.000004236 43 6 -0.000086138 -0.000494694 0.000508482 44 6 0.000642112 0.000156267 -0.000366735 45 6 -0.000206381 -0.000066842 -0.000009828 46 6 0.000017841 0.000044460 -0.000018094 47 6 -0.000036657 0.000021649 0.000013556 48 6 -0.000021623 0.000010978 -0.000039979 49 6 -0.000136201 -0.000147280 0.000133685 50 1 0.000024556 0.000033957 -0.000008034 51 1 -0.000004559 0.000004575 -0.000016336 52 1 0.000008767 -0.000030459 0.000000325 53 1 0.000004009 0.000009619 -0.000013799 54 1 0.000024837 0.000046397 -0.000025288 55 8 -0.000125531 0.000394098 0.000020251 56 1 -0.000103591 0.000059941 0.000031238 57 8 0.000080190 -0.000032280 -0.000105359 58 1 0.000050605 0.000064050 0.000125435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642112 RMS 0.000127222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515599 RMS 0.000098596 Search for a local minimum. Step number 12 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.52D-05 DEPred=-3.24D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 1.2650D+00 2.8079D-01 Trust test= 1.40D+00 RLast= 9.36D-02 DXMaxT set to 7.52D-01 ITU= 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00151 0.00338 0.00351 0.00405 0.00470 Eigenvalues --- 0.00689 0.00803 0.00846 0.00901 0.01385 Eigenvalues --- 0.01493 0.01635 0.01708 0.01787 0.01978 Eigenvalues --- 0.02146 0.02225 0.02254 0.02267 0.02271 Eigenvalues --- 0.02278 0.02279 0.02286 0.02293 0.02293 Eigenvalues --- 0.02294 0.02296 0.02299 0.02299 0.02300 Eigenvalues --- 0.02300 0.02304 0.02305 0.02305 0.02307 Eigenvalues --- 0.02307 0.02311 0.02313 0.02356 0.02758 Eigenvalues --- 0.03504 0.03898 0.04613 0.05065 0.05304 Eigenvalues --- 0.05488 0.05523 0.05531 0.05540 0.05684 Eigenvalues --- 0.05688 0.05696 0.06042 0.06261 0.06590 Eigenvalues --- 0.06960 0.07285 0.10669 0.13668 0.15026 Eigenvalues --- 0.15271 0.15513 0.15941 0.15986 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16019 0.16037 Eigenvalues --- 0.16050 0.18467 0.21634 0.21842 0.21981 Eigenvalues --- 0.21994 0.22000 0.22001 0.22012 0.22110 Eigenvalues --- 0.22959 0.23313 0.23430 0.23522 0.24271 Eigenvalues --- 0.24765 0.24883 0.25083 0.25842 0.26049 Eigenvalues --- 0.27376 0.28031 0.29245 0.29365 0.29691 Eigenvalues --- 0.30813 0.31892 0.32864 0.33759 0.34077 Eigenvalues --- 0.34467 0.34895 0.34976 0.35028 0.35054 Eigenvalues --- 0.35071 0.35171 0.35186 0.35189 0.35206 Eigenvalues --- 0.35242 0.35683 0.35882 0.35915 0.35956 Eigenvalues --- 0.35964 0.35973 0.35983 0.35996 0.36005 Eigenvalues --- 0.36008 0.36011 0.36018 0.36029 0.36126 Eigenvalues --- 0.36230 0.36451 0.37321 0.38186 0.43457 Eigenvalues --- 0.43535 0.43553 0.43586 0.43617 0.43740 Eigenvalues --- 0.44778 0.47387 0.47634 0.47769 0.47936 Eigenvalues --- 0.47983 0.48038 0.48320 0.48362 0.48432 Eigenvalues --- 0.48475 0.48564 0.48637 0.54926 0.58390 Eigenvalues --- 0.63214 0.90678 0.94907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-4.91112865D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36772 -0.44901 -0.88135 -0.56966 0.28902 RFO-DIIS coefs: 0.05701 0.18628 Iteration 1 RMS(Cart)= 0.02769810 RMS(Int)= 0.00024071 Iteration 2 RMS(Cart)= 0.00043163 RMS(Int)= 0.00005071 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90423 -0.00002 -0.00040 0.00017 -0.00023 2.90400 R2 2.90241 0.00003 0.00022 0.00012 0.00035 2.90275 R3 2.89869 0.00002 -0.00059 0.00055 -0.00005 2.89864 R4 2.80661 0.00006 -0.00033 0.00061 0.00028 2.80689 R5 2.06395 -0.00000 -0.00051 0.00034 -0.00017 2.06378 R6 2.05844 0.00002 -0.00016 0.00024 0.00008 2.05851 R7 2.06424 -0.00001 -0.00039 0.00020 -0.00019 2.06405 R8 2.06370 0.00000 -0.00049 0.00034 -0.00016 2.06354 R9 2.05844 -0.00003 -0.00068 0.00028 -0.00040 2.05804 R10 2.06394 -0.00002 -0.00047 0.00025 -0.00022 2.06371 R11 2.06470 -0.00000 -0.00048 0.00031 -0.00017 2.06453 R12 2.06133 0.00001 -0.00021 0.00019 -0.00002 2.06131 R13 2.06508 -0.00000 -0.00035 0.00025 -0.00011 2.06498 R14 2.53241 0.00021 0.00068 0.00033 0.00102 2.53342 R15 1.92408 -0.00014 -0.00173 0.00039 -0.00135 1.92274 R16 2.93878 -0.00033 -0.00097 -0.00062 -0.00159 2.93720 R17 2.33035 -0.00010 -0.00127 0.00068 -0.00059 2.32976 R18 2.89448 -0.00018 -0.00164 0.00048 -0.00116 2.89331 R19 2.80960 0.00014 -0.00088 0.00181 0.00093 2.81053 R20 2.05657 0.00011 0.00175 -0.00060 0.00115 2.05773 R21 2.63461 -0.00005 -0.00081 0.00046 -0.00035 2.63426 R22 2.64104 0.00010 -0.00038 0.00055 0.00017 2.64121 R23 2.63275 0.00008 -0.00018 0.00044 0.00027 2.63302 R24 2.04475 0.00001 -0.00049 0.00022 -0.00027 2.04449 R25 2.62667 -0.00007 -0.00089 0.00035 -0.00054 2.62613 R26 2.04761 -0.00000 -0.00021 0.00016 -0.00005 2.04756 R27 2.63176 0.00003 -0.00042 0.00035 -0.00008 2.63168 R28 2.04723 0.00000 -0.00027 0.00020 -0.00007 2.04716 R29 2.62640 -0.00001 -0.00053 0.00036 -0.00018 2.62622 R30 2.04769 0.00000 -0.00029 0.00021 -0.00007 2.04762 R31 2.04735 -0.00007 -0.00032 -0.00009 -0.00041 2.04694 R32 2.80204 -0.00015 -0.00257 0.00052 -0.00205 2.79999 R33 2.57091 -0.00005 -0.00103 0.00050 -0.00053 2.57038 R34 2.86732 -0.00006 0.00001 -0.00081 -0.00080 2.86653 R35 2.05580 0.00002 0.00111 -0.00062 0.00049 2.05629 R36 2.05918 0.00009 0.00146 -0.00056 0.00090 2.06008 R37 2.63815 -0.00003 -0.00092 0.00046 -0.00046 2.63769 R38 2.63711 -0.00001 -0.00061 0.00032 -0.00029 2.63682 R39 2.62860 0.00002 -0.00045 0.00036 -0.00009 2.62851 R40 2.04583 -0.00005 -0.00092 0.00058 -0.00035 2.04549 R41 2.63197 -0.00002 -0.00083 0.00053 -0.00030 2.63167 R42 2.04770 0.00001 -0.00026 0.00023 -0.00002 2.04768 R43 2.62878 0.00002 -0.00062 0.00060 -0.00003 2.62875 R44 2.04738 -0.00000 -0.00028 0.00019 -0.00009 2.04729 R45 2.63083 0.00002 -0.00070 0.00057 -0.00014 2.63069 R46 2.04764 0.00000 -0.00025 0.00020 -0.00006 2.04759 R47 2.04916 -0.00001 -0.00058 0.00037 -0.00022 2.04895 R48 2.83934 0.00033 0.00191 0.00048 0.00240 2.84174 R49 2.33777 -0.00036 -0.00192 0.00055 -0.00138 2.33640 R50 2.63928 -0.00011 -0.00055 -0.00013 -0.00068 2.63860 R51 2.63705 0.00009 -0.00073 0.00094 0.00021 2.63726 R52 2.62614 0.00005 -0.00031 0.00037 0.00006 2.62620 R53 2.04661 0.00001 -0.00031 0.00026 -0.00005 2.04656 R54 2.63174 0.00002 -0.00058 0.00056 -0.00003 2.63171 R55 2.04702 0.00001 -0.00014 0.00015 0.00000 2.04703 R56 2.62980 -0.00003 -0.00074 0.00036 -0.00038 2.62942 R57 2.04716 -0.00000 -0.00026 0.00018 -0.00008 2.04707 R58 2.62942 0.00003 -0.00021 0.00027 0.00006 2.62948 R59 2.04698 0.00001 -0.00010 0.00015 0.00005 2.04703 R60 2.04716 -0.00002 0.00008 -0.00010 -0.00002 2.04714 A1 1.93110 0.00000 -0.00056 0.00032 -0.00024 1.93086 A2 1.91377 0.00006 0.00056 0.00038 0.00094 1.91471 A3 1.92622 -0.00006 -0.00089 -0.00061 -0.00150 1.92472 A4 1.91425 -0.00004 -0.00107 0.00034 -0.00073 1.91352 A5 1.92560 0.00004 0.00169 -0.00039 0.00131 1.92690 A6 1.85128 0.00001 0.00029 -0.00005 0.00025 1.85153 A7 1.91489 0.00004 0.00040 0.00007 0.00047 1.91536 A8 1.93833 -0.00003 -0.00138 0.00066 -0.00071 1.93761 A9 1.93088 -0.00000 0.00007 0.00008 0.00015 1.93102 A10 1.89423 -0.00002 -0.00008 -0.00039 -0.00046 1.89376 A11 1.88665 -0.00001 0.00012 -0.00028 -0.00016 1.88648 A12 1.89772 0.00003 0.00091 -0.00018 0.00073 1.89845 A13 1.93066 0.00000 -0.00077 0.00041 -0.00036 1.93030 A14 1.93877 0.00002 -0.00030 0.00075 0.00045 1.93922 A15 1.91433 -0.00003 0.00002 -0.00049 -0.00048 1.91385 A16 1.89868 -0.00002 0.00021 -0.00033 -0.00012 1.89856 A17 1.88734 0.00000 0.00000 -0.00034 -0.00034 1.88700 A18 1.89290 0.00002 0.00088 -0.00002 0.00085 1.89375 A19 1.93863 -0.00002 -0.00083 0.00043 -0.00040 1.93824 A20 1.91743 0.00002 0.00083 -0.00040 0.00043 1.91786 A21 1.93845 0.00002 -0.00032 0.00050 0.00018 1.93863 A22 1.88750 -0.00000 0.00033 -0.00040 -0.00007 1.88743 A23 1.89389 0.00000 -0.00007 0.00010 0.00003 1.89392 A24 1.88639 -0.00002 0.00009 -0.00027 -0.00018 1.88621 A25 2.21236 0.00011 0.00183 -0.00049 0.00184 2.21420 A26 2.06060 -0.00009 -0.00318 0.00062 -0.00205 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0.02473 0.00002 0.00081 0.00081 0.00161 0.02634 D127 -3.11895 -0.00001 -0.00172 -0.00009 -0.00181 -3.12076 D128 -3.04093 -0.00002 -0.00010 0.00111 0.00101 -3.03992 D129 0.07650 0.00000 0.00701 -0.00135 0.00566 0.08216 D130 -0.00754 -0.00001 -0.00194 0.00072 -0.00122 -0.00876 D131 3.10989 0.00002 0.00517 -0.00173 0.00343 3.11332 D132 -0.02192 -0.00003 -0.00038 -0.00147 -0.00186 -0.02378 D133 3.12680 -0.00002 -0.00011 -0.00092 -0.00103 3.12576 D134 3.12176 0.00000 0.00216 -0.00058 0.00158 3.12334 D135 -0.01270 0.00002 0.00243 -0.00003 0.00240 -0.01030 D136 0.00180 0.00002 0.00108 0.00060 0.00169 0.00349 D137 -3.13364 0.00002 0.00025 0.00150 0.00175 -3.13190 D138 3.13624 0.00000 0.00081 0.00005 0.00086 3.13710 D139 0.00079 0.00001 -0.00002 0.00094 0.00092 0.00171 D140 0.01538 -0.00000 -0.00221 0.00092 -0.00130 0.01409 D141 -3.12430 -0.00001 -0.00311 0.00121 -0.00190 -3.12620 D142 -3.13235 -0.00001 -0.00138 0.00003 -0.00135 -3.13371 D143 0.01115 -0.00001 -0.00228 0.00032 -0.00196 0.00919 D144 -0.01247 -0.00000 0.00265 -0.00158 0.00107 -0.01141 D145 -3.13011 -0.00003 -0.00435 0.00082 -0.00353 -3.13365 D146 3.12722 0.00001 0.00354 -0.00187 0.00167 3.12889 D147 0.00957 -0.00002 -0.00346 0.00053 -0.00293 0.00665 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.161740 0.001800 NO RMS Displacement 0.027676 0.001200 NO Predicted change in Energy=-2.131490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290594 2.715491 1.189826 2 6 0 -3.805405 2.846431 0.966794 3 1 0 -4.171559 3.756731 1.446357 4 1 0 -4.040990 2.896562 -0.095563 5 1 0 -4.333863 1.996537 1.404309 6 6 0 -1.551163 3.930713 0.610179 7 1 0 -0.476856 3.846969 0.787010 8 1 0 -1.724152 4.020679 -0.461289 9 1 0 -1.905276 4.842321 1.096176 10 6 0 -1.996819 2.601206 2.690983 11 1 0 -0.924487 2.501354 2.874542 12 1 0 -2.347850 3.495879 3.206908 13 1 0 -2.505262 1.737427 3.126242 14 7 0 -1.786294 1.460877 0.575114 15 6 0 -1.831134 1.126376 -0.722341 16 6 0 -1.266125 -0.268862 -1.109531 17 6 0 -2.230322 -1.426036 -0.834819 18 6 0 -3.524554 -1.221693 -0.358992 19 6 0 -4.401036 -2.292594 -0.196746 20 6 0 -3.996260 -3.584670 -0.509683 21 6 0 -2.708616 -3.797729 -0.995461 22 6 0 -1.838277 -2.727125 -1.161852 23 1 0 -0.843508 -2.909894 -1.549595 24 1 0 -2.382239 -4.798773 -1.251338 25 1 0 -4.676293 -4.417870 -0.379707 26 1 0 -5.401072 -2.111613 0.179016 27 1 0 -3.862937 -0.225856 -0.105412 28 7 0 0.126650 -0.547141 -0.668276 29 6 0 1.204302 -0.411622 -1.676099 30 6 0 2.185593 0.723574 -1.453862 31 6 0 1.765110 2.004147 -1.091095 32 6 0 2.684158 3.038860 -0.951600 33 6 0 4.038694 2.809751 -1.179934 34 6 0 4.466915 1.537492 -1.544723 35 6 0 3.545117 0.502765 -1.677305 36 1 0 3.888358 -0.488554 -1.951320 37 1 0 5.519081 1.346275 -1.719180 38 1 0 4.753986 3.616006 -1.070307 39 1 0 2.341032 4.026480 -0.666939 40 1 0 0.715926 2.200295 -0.911135 41 1 0 1.754220 -1.347368 -1.753684 42 1 0 0.706924 -0.270759 -2.635887 43 6 0 0.380082 -0.920795 0.614789 44 6 0 1.741182 -1.444798 0.981105 45 6 0 2.473904 -0.778407 1.965308 46 6 0 3.692061 -1.289469 2.396871 47 6 0 4.174363 -2.484712 1.869396 48 6 0 3.435663 -3.164393 0.905846 49 6 0 2.225775 -2.643988 0.456941 50 1 0 1.655439 -3.185412 -0.288117 51 1 0 3.799005 -4.101757 0.502427 52 1 0 5.119617 -2.887532 2.212460 53 1 0 4.261360 -0.758663 3.150231 54 1 0 2.090693 0.142262 2.387677 55 8 0 -0.483094 -0.851652 1.497259 56 1 0 -1.193402 -0.188814 -2.193049 57 8 0 -2.293284 1.833173 -1.620552 58 1 0 -1.423035 0.739302 1.193673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1898536 0.1352779 0.1012884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.7799334994 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.34D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001688 0.000712 0.000474 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46665408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3650 114. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3145 1528. Error on total polarization charges = 0.02355 SCF Done: E(RB3LYP) = -1267.99637046 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000030898 0.000057668 0.000116559 2 6 0.000046510 0.000026421 -0.000019594 3 1 0.000057655 -0.000003356 0.000052004 4 1 -0.000016838 0.000001850 0.000029198 5 1 -0.000047725 -0.000017533 0.000007338 6 6 -0.000143495 -0.000106790 -0.000028609 7 1 0.000046702 0.000034833 -0.000055484 8 1 -0.000049732 0.000075856 0.000033766 9 1 0.000025974 0.000007950 0.000029429 10 6 -0.000058435 0.000003866 -0.000007158 11 1 0.000019588 0.000008798 -0.000049205 12 1 0.000000224 0.000014213 0.000036830 13 1 -0.000014405 -0.000033863 -0.000007194 14 7 0.000139311 0.000269411 0.000171519 15 6 -0.000009141 0.000021519 -0.000052073 16 6 -0.000287240 0.000229788 0.000148428 17 6 0.000031524 0.000029054 -0.000208281 18 6 0.000069794 0.000022592 0.000057751 19 6 0.000061605 0.000074239 0.000043100 20 6 -0.000043782 -0.000082629 -0.000014587 21 6 -0.000119944 0.000101078 -0.000005199 22 6 0.000032698 -0.000167783 -0.000010853 23 1 -0.000114128 0.000081326 -0.000010517 24 1 -0.000011839 0.000001032 -0.000043462 25 1 -0.000021906 -0.000023449 -0.000000153 26 1 0.000046712 0.000016584 0.000009478 27 1 0.000086792 -0.000031922 0.000070262 28 7 -0.000104300 0.000067508 0.000365460 29 6 -0.000226509 -0.000119012 -0.000346380 30 6 0.000127916 0.000054947 0.000181640 31 6 0.000058072 -0.000071647 -0.000112770 32 6 0.000054343 0.000041694 0.000044663 33 6 0.000110129 -0.000030979 -0.000044726 34 6 -0.000104481 0.000078180 0.000026695 35 6 -0.000044599 -0.000011183 0.000005976 36 1 -0.000099840 0.000025879 -0.000033387 37 1 -0.000011183 -0.000007761 -0.000035214 38 1 0.000013986 0.000036175 -0.000004587 39 1 0.000019541 0.000013595 0.000019526 40 1 0.000007183 -0.000037924 0.000065710 41 1 -0.000167831 0.000230197 -0.000034417 42 1 0.000156202 -0.000036104 -0.000281277 43 6 0.000172683 0.000225696 -0.000531476 44 6 -0.000092105 -0.000197554 0.000230732 45 6 0.000015536 0.000153569 0.000148147 46 6 0.000026551 -0.000120742 -0.000020695 47 6 0.000069632 0.000006855 -0.000060358 48 6 -0.000134205 -0.000015531 0.000059695 49 6 -0.000064984 0.000250913 0.000004650 50 1 0.000020943 -0.000139954 -0.000047187 51 1 -0.000004625 -0.000031155 0.000015120 52 1 0.000009532 0.000031632 -0.000037022 53 1 0.000016711 0.000006640 0.000013086 54 1 0.000038187 -0.000037782 0.000031671 55 8 0.000189630 -0.000393879 0.000018656 56 1 0.000131594 -0.000328132 0.000084782 57 8 0.000176903 0.000012935 0.000262724 58 1 -0.000117989 -0.000267830 -0.000282728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531476 RMS 0.000118437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406526 RMS 0.000093684 Search for a local minimum. Step number 13 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.20D-05 DEPred=-2.13D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 1.2650D+00 2.9188D-01 Trust test= 1.50D+00 RLast= 9.73D-02 DXMaxT set to 7.52D-01 ITU= 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00089 0.00290 0.00348 0.00373 0.00406 Eigenvalues --- 0.00698 0.00784 0.00873 0.00895 0.01402 Eigenvalues --- 0.01483 0.01649 0.01715 0.01787 0.01999 Eigenvalues --- 0.02142 0.02233 0.02254 0.02268 0.02271 Eigenvalues --- 0.02278 0.02280 0.02286 0.02293 0.02293 Eigenvalues --- 0.02295 0.02297 0.02299 0.02300 0.02300 Eigenvalues --- 0.02302 0.02304 0.02305 0.02305 0.02307 Eigenvalues --- 0.02307 0.02311 0.02313 0.02434 0.02786 Eigenvalues --- 0.03497 0.03956 0.04616 0.05162 0.05371 Eigenvalues --- 0.05509 0.05527 0.05537 0.05675 0.05684 Eigenvalues --- 0.05695 0.05710 0.06067 0.06311 0.06613 Eigenvalues --- 0.07172 0.07215 0.10665 0.13813 0.15138 Eigenvalues --- 0.15294 0.15649 0.15936 0.15987 0.15995 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16009 0.16012 0.16024 0.16042 Eigenvalues --- 0.16126 0.18657 0.21543 0.21981 0.21993 Eigenvalues --- 0.21997 0.22001 0.22011 0.22094 0.22278 Eigenvalues --- 0.22955 0.23323 0.23450 0.23522 0.24260 Eigenvalues --- 0.24783 0.24885 0.25178 0.26021 0.26928 Eigenvalues --- 0.27630 0.28569 0.29212 0.29441 0.29698 Eigenvalues --- 0.30635 0.31978 0.33072 0.33637 0.34079 Eigenvalues --- 0.34388 0.34854 0.35015 0.35054 0.35071 Eigenvalues --- 0.35147 0.35170 0.35186 0.35202 0.35230 Eigenvalues --- 0.35460 0.35824 0.35911 0.35929 0.35963 Eigenvalues --- 0.35970 0.35982 0.35994 0.36004 0.36007 Eigenvalues --- 0.36010 0.36015 0.36019 0.36035 0.36168 Eigenvalues --- 0.36258 0.36553 0.37197 0.40486 0.43475 Eigenvalues --- 0.43537 0.43557 0.43588 0.43620 0.43803 Eigenvalues --- 0.45625 0.47555 0.47643 0.47780 0.47938 Eigenvalues --- 0.47981 0.48135 0.48332 0.48367 0.48436 Eigenvalues --- 0.48542 0.48578 0.50377 0.56613 0.58736 Eigenvalues --- 0.65854 0.92601 0.94968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.68368125D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87403 0.08248 -0.08025 -0.63656 -0.20334 RFO-DIIS coefs: -0.09317 0.02321 0.03360 Iteration 1 RMS(Cart)= 0.05212565 RMS(Int)= 0.00069296 Iteration 2 RMS(Cart)= 0.00121065 RMS(Int)= 0.00005727 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00005727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90400 0.00006 -0.00015 0.00014 -0.00001 2.90399 R2 2.90275 -0.00004 0.00024 -0.00026 -0.00001 2.90274 R3 2.89864 -0.00001 -0.00038 0.00012 -0.00026 2.89839 R4 2.80689 -0.00003 0.00023 0.00002 0.00026 2.80715 R5 2.06378 0.00007 -0.00036 0.00028 -0.00008 2.06370 R6 2.05851 0.00002 0.00021 0.00005 0.00025 2.05877 R7 2.06405 0.00004 -0.00025 0.00016 -0.00009 2.06396 R8 2.06354 0.00007 -0.00036 0.00027 -0.00009 2.06345 R9 2.05804 0.00009 -0.00079 0.00039 -0.00040 2.05764 R10 2.06371 0.00004 -0.00039 0.00020 -0.00019 2.06352 R11 2.06453 0.00005 -0.00041 0.00022 -0.00018 2.06434 R12 2.06131 0.00001 -0.00012 0.00009 -0.00003 2.06128 R13 2.06498 0.00004 -0.00012 0.00014 0.00002 2.06500 R14 2.53342 -0.00009 0.00116 -0.00032 0.00085 2.53427 R15 1.92274 0.00040 -0.00172 0.00113 -0.00058 1.92215 R16 2.93720 0.00021 -0.00259 0.00068 -0.00191 2.93528 R17 2.32976 0.00020 -0.00113 0.00054 -0.00059 2.32916 R18 2.89331 -0.00006 -0.00035 -0.00011 -0.00046 2.89285 R19 2.81053 0.00036 0.00075 0.00066 0.00141 2.81194 R20 2.05773 -0.00031 0.00129 -0.00099 0.00030 2.05803 R21 2.63426 0.00009 -0.00144 0.00037 -0.00107 2.63318 R22 2.64121 0.00013 0.00059 0.00013 0.00072 2.64194 R23 2.63302 -0.00003 0.00040 -0.00006 0.00033 2.63335 R24 2.04449 0.00010 -0.00042 0.00028 -0.00014 2.04434 R25 2.62613 0.00016 -0.00095 0.00048 -0.00047 2.62566 R26 2.04756 0.00001 -0.00013 0.00006 -0.00007 2.04750 R27 2.63168 0.00010 0.00010 0.00020 0.00030 2.63198 R28 2.04716 0.00003 -0.00016 0.00011 -0.00004 2.04712 R29 2.62622 0.00001 -0.00064 0.00015 -0.00048 2.62574 R30 2.04762 0.00003 -0.00018 0.00012 -0.00006 2.04756 R31 2.04694 0.00009 0.00000 0.00024 0.00024 2.04718 R32 2.79999 0.00039 -0.00362 0.00131 -0.00231 2.79768 R33 2.57038 0.00038 -0.00113 0.00054 -0.00060 2.56978 R34 2.86653 0.00011 -0.00038 0.00009 -0.00029 2.86624 R35 2.05629 0.00010 0.00072 -0.00006 0.00066 2.05694 R36 2.06008 -0.00030 0.00143 -0.00096 0.00047 2.06055 R37 2.63769 0.00008 -0.00116 0.00034 -0.00082 2.63687 R38 2.63682 0.00006 -0.00016 0.00020 0.00003 2.63686 R39 2.62851 0.00010 -0.00001 0.00020 0.00019 2.62871 R40 2.04549 0.00008 -0.00072 0.00040 -0.00032 2.04517 R41 2.63167 0.00008 -0.00080 0.00033 -0.00047 2.63121 R42 2.04768 0.00003 -0.00011 0.00011 -0.00001 2.04768 R43 2.62875 0.00013 -0.00010 0.00031 0.00021 2.62896 R44 2.04729 0.00003 -0.00020 0.00013 -0.00007 2.04722 R45 2.63069 0.00004 -0.00062 0.00024 -0.00038 2.63031 R46 2.04759 0.00003 -0.00014 0.00011 -0.00004 2.04755 R47 2.04895 0.00010 -0.00035 0.00033 -0.00002 2.04893 R48 2.84174 -0.00034 0.00225 -0.00129 0.00096 2.84270 R49 2.33640 0.00041 -0.00176 0.00085 -0.00091 2.33549 R50 2.63860 -0.00006 -0.00050 -0.00001 -0.00051 2.63809 R51 2.63726 0.00006 -0.00019 0.00022 0.00003 2.63729 R52 2.62620 0.00003 -0.00006 0.00010 0.00004 2.62625 R53 2.04656 0.00005 -0.00018 0.00016 -0.00002 2.04655 R54 2.63171 0.00007 -0.00028 0.00023 -0.00005 2.63166 R55 2.04703 0.00001 -0.00005 0.00004 -0.00001 2.04701 R56 2.62942 0.00016 -0.00059 0.00041 -0.00018 2.62924 R57 2.04707 0.00004 -0.00017 0.00013 -0.00005 2.04702 R58 2.62948 -0.00000 -0.00001 0.00003 0.00002 2.62950 R59 2.04703 -0.00000 0.00001 0.00001 0.00002 2.04705 R60 2.04714 -0.00004 0.00019 -0.00012 0.00007 2.04721 A1 1.93086 -0.00001 -0.00062 0.00020 -0.00042 1.93044 A2 1.91471 -0.00002 0.00141 -0.00017 0.00123 1.91595 A3 1.92472 0.00004 -0.00106 0.00040 -0.00066 1.92406 A4 1.91352 0.00005 -0.00154 0.00065 -0.00088 1.91263 A5 1.92690 -0.00006 0.00154 -0.00096 0.00058 1.92748 A6 1.85153 -0.00000 0.00031 -0.00013 0.00018 1.85171 A7 1.91536 0.00003 0.00073 -0.00000 0.00073 1.91609 A8 1.93761 0.00002 -0.00157 0.00054 -0.00103 1.93658 A9 1.93102 -0.00001 0.00037 -0.00006 0.00031 1.93133 A10 1.89376 -0.00002 -0.00037 -0.00004 -0.00040 1.89336 A11 1.88648 -0.00000 -0.00022 -0.00001 -0.00022 1.88626 A12 1.89845 -0.00002 0.00108 -0.00045 0.00063 1.89908 A13 1.93030 0.00004 -0.00060 0.00043 -0.00016 1.93014 A14 1.93922 0.00001 0.00062 0.00014 0.00076 1.93999 A15 1.91385 -0.00001 -0.00090 -0.00005 -0.00095 1.91290 A16 1.89856 -0.00002 0.00011 -0.00006 0.00005 1.89861 A17 1.88700 -0.00002 -0.00043 -0.00016 -0.00059 1.88641 A18 1.89375 -0.00001 0.00121 -0.00033 0.00088 1.89463 A19 1.93824 0.00003 -0.00083 0.00040 -0.00042 1.93781 A20 1.91786 -0.00005 0.00059 -0.00050 0.00009 1.91795 A21 1.93863 0.00001 0.00024 0.00012 0.00037 1.93900 A22 1.88743 0.00001 0.00042 -0.00010 0.00033 1.88775 A23 1.89392 -0.00001 -0.00003 0.00007 0.00004 1.89396 A24 1.88621 0.00001 -0.00039 -0.00001 -0.00040 1.88581 A25 2.21420 -0.00031 0.00177 -0.00160 -0.00040 2.21380 A26 2.05855 0.00019 -0.00312 0.00142 -0.00227 2.05628 A27 2.00794 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-0.00302 -0.08955 D126 0.02634 -0.00003 0.00109 -0.00116 -0.00007 0.02627 D127 -3.12076 0.00001 -0.00176 0.00062 -0.00113 -3.12189 D128 -3.03992 0.00002 0.00088 0.00028 0.00114 -3.03878 D129 0.08216 -0.00006 0.00693 -0.00380 0.00311 0.08527 D130 -0.00876 0.00002 -0.00145 0.00125 -0.00020 -0.00896 D131 3.11332 -0.00007 0.00459 -0.00282 0.00177 3.11509 D132 -0.02378 0.00003 -0.00115 0.00107 -0.00008 -0.02386 D133 3.12576 0.00001 -0.00029 0.00031 0.00002 3.12579 D134 3.12334 -0.00000 0.00171 -0.00072 0.00098 3.12432 D135 -0.01030 -0.00003 0.00257 -0.00148 0.00108 -0.00922 D136 0.00349 -0.00003 0.00157 -0.00106 0.00051 0.00400 D137 -3.13190 -0.00002 0.00101 -0.00058 0.00044 -3.13146 D138 3.13710 -0.00001 0.00071 -0.00030 0.00041 3.13751 D139 0.00171 0.00000 0.00015 0.00019 0.00034 0.00205 D140 0.01409 0.00002 -0.00193 0.00115 -0.00078 0.01331 D141 -3.12620 0.00004 -0.00288 0.00188 -0.00100 -3.12720 D142 -3.13371 0.00001 -0.00138 0.00067 -0.00071 -3.13442 D143 0.00919 0.00003 -0.00232 0.00140 -0.00093 0.00826 D144 -0.01141 -0.00001 0.00188 -0.00125 0.00062 -0.01078 D145 -3.13365 0.00007 -0.00408 0.00278 -0.00131 -3.13496 D146 3.12889 -0.00003 0.00282 -0.00198 0.00084 3.12973 D147 0.00665 0.00005 -0.00314 0.00205 -0.00110 0.00555 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.217853 0.001800 NO RMS Displacement 0.052235 0.001200 NO Predicted change in Energy=-2.638879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313252 2.726775 1.156598 2 6 0 -3.836235 2.805905 0.967430 3 1 0 -4.219735 3.716254 1.433048 4 1 0 -4.097196 2.822615 -0.090175 5 1 0 -4.327846 1.951625 1.437986 6 6 0 -1.627204 3.954233 0.538398 7 1 0 -0.546971 3.907792 0.690882 8 1 0 -1.827973 4.020193 -0.529754 9 1 0 -1.998562 4.861994 1.018460 10 6 0 -1.979337 2.649673 2.651583 11 1 0 -0.900232 2.586853 2.809476 12 1 0 -2.345963 3.542232 3.160236 13 1 0 -2.449163 1.778759 3.115131 14 7 0 -1.784453 1.477401 0.551549 15 6 0 -1.848744 1.119209 -0.739209 16 6 0 -1.267127 -0.271728 -1.112986 17 6 0 -2.219941 -1.436427 -0.831795 18 6 0 -3.498661 -1.251595 -0.309939 19 6 0 -4.360554 -2.332957 -0.137704 20 6 0 -3.955601 -3.615488 -0.486511 21 6 0 -2.683097 -3.809057 -1.018594 22 6 0 -1.827899 -2.728258 -1.195152 23 1 0 -0.845022 -2.895097 -1.619069 24 1 0 -2.358055 -4.802646 -1.303456 25 1 0 -4.623927 -4.456822 -0.348637 26 1 0 -5.348994 -2.167634 0.274125 27 1 0 -3.835992 -0.263300 -0.027419 28 7 0 0.126890 -0.535592 -0.664349 29 6 0 1.206033 -0.398952 -1.668621 30 6 0 2.194257 0.728136 -1.437073 31 6 0 1.788455 1.991565 -1.005642 32 6 0 2.711855 3.022105 -0.863015 33 6 0 4.055664 2.805549 -1.156251 34 6 0 4.469325 1.549472 -1.588170 35 6 0 3.543638 0.518949 -1.724215 36 1 0 3.875928 -0.460266 -2.050271 37 1 0 5.513668 1.367639 -1.812441 38 1 0 4.774521 3.608180 -1.043766 39 1 0 2.380289 3.996438 -0.524058 40 1 0 0.748334 2.175565 -0.769895 41 1 0 1.750198 -1.337776 -1.754051 42 1 0 0.711042 -0.246002 -2.628075 43 6 0 0.377613 -0.907951 0.619290 44 6 0 1.739243 -1.431610 0.986214 45 6 0 2.478089 -0.765478 1.965619 46 6 0 3.694792 -1.281684 2.395233 47 6 0 4.169040 -2.481415 1.870721 48 6 0 3.424237 -3.160431 0.911550 49 6 0 2.215644 -2.635250 0.464698 50 1 0 1.640198 -3.174746 -0.277883 51 1 0 3.781925 -4.100746 0.509929 52 1 0 5.112960 -2.888133 2.212776 53 1 0 4.269313 -0.751362 3.144952 54 1 0 2.101881 0.159282 2.385317 55 8 0 -0.486632 -0.837251 1.499917 56 1 0 -1.190175 -0.200199 -2.196969 57 8 0 -2.341414 1.801298 -1.639867 58 1 0 -1.418545 0.764521 1.178067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1898062 0.1354199 0.1011548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.6798700934 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.73D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001573 0.000336 -0.001967 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46193328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1886 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3138 1521. Error on total polarization charges = 0.02353 SCF Done: E(RB3LYP) = -1267.99639522 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000081566 0.000201771 0.000169581 2 6 0.000088057 0.000091170 0.000022935 3 1 0.000097271 -0.000023923 0.000052108 4 1 0.000008191 -0.000079291 0.000040500 5 1 -0.000084200 -0.000034328 0.000025331 6 6 -0.000206825 -0.000185112 -0.000141396 7 1 0.000059268 0.000088270 -0.000079246 8 1 -0.000067165 0.000123713 0.000061350 9 1 0.000054226 0.000033040 0.000069682 10 6 -0.000078594 -0.000065693 0.000032855 11 1 0.000028272 0.000005356 -0.000084029 12 1 0.000007580 0.000018765 0.000044455 13 1 -0.000033265 -0.000038466 -0.000011720 14 7 0.000166431 0.000120060 0.000322614 15 6 -0.000021360 -0.000159708 0.000158631 16 6 -0.000340785 0.000470417 -0.000061034 17 6 -0.000282756 0.000207937 -0.000478915 18 6 0.000097139 -0.000036958 0.000233667 19 6 0.000189763 0.000154853 0.000055740 20 6 -0.000145783 -0.000102819 -0.000075690 21 6 -0.000218888 0.000051811 0.000060060 22 6 0.000180750 -0.000269064 0.000072584 23 1 -0.000031492 0.000077206 -0.000039982 24 1 -0.000016251 0.000006526 -0.000080973 25 1 -0.000043714 -0.000028758 0.000015711 26 1 0.000070696 0.000018708 0.000024248 27 1 0.000090422 -0.000053139 0.000078550 28 7 -0.000232603 0.000032168 0.000852465 29 6 -0.000510330 -0.000069973 -0.000515735 30 6 0.000198405 0.000128109 0.000373542 31 6 0.000135196 -0.000148050 -0.000184438 32 6 0.000089975 0.000074567 0.000033527 33 6 0.000195613 -0.000017522 -0.000063607 34 6 -0.000162237 0.000106266 0.000016741 35 6 -0.000056581 -0.000078286 -0.000053345 36 1 -0.000161733 0.000064900 -0.000044338 37 1 -0.000023086 -0.000010639 -0.000055255 38 1 0.000029455 0.000057168 -0.000008126 39 1 0.000029912 0.000011780 0.000018960 40 1 0.000030381 -0.000057437 0.000198627 41 1 -0.000191180 0.000305875 0.000006780 42 1 0.000187554 -0.000060938 -0.000418866 43 6 0.000568491 0.000641844 -0.001146941 44 6 -0.000527834 -0.000465414 0.000572684 45 6 0.000123353 0.000201540 0.000201500 46 6 0.000054942 -0.000148128 -0.000039879 47 6 0.000119927 -0.000004431 -0.000108883 48 6 -0.000235445 -0.000019814 0.000110116 49 6 -0.000009812 0.000431960 -0.000145187 50 1 -0.000028972 -0.000208669 -0.000103602 51 1 -0.000009554 -0.000047207 0.000022444 52 1 0.000006451 0.000053975 -0.000059226 53 1 0.000027221 0.000009690 0.000018881 54 1 0.000030438 -0.000073922 0.000072106 55 8 0.000392457 -0.000717590 0.000199255 56 1 0.000192091 -0.000489443 0.000164275 57 8 0.000188357 0.000155117 0.000227620 58 1 -0.000099401 -0.000249842 -0.000629714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146941 RMS 0.000222903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827685 RMS 0.000147942 Search for a local minimum. Step number 14 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.48D-05 DEPred=-2.64D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.2650D+00 6.2921D-01 Trust test= 9.38D-01 RLast= 2.10D-01 DXMaxT set to 7.52D-01 ITU= 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00080 0.00275 0.00349 0.00369 0.00406 Eigenvalues --- 0.00709 0.00795 0.00877 0.00902 0.01418 Eigenvalues --- 0.01501 0.01645 0.01720 0.01808 0.02006 Eigenvalues --- 0.02145 0.02243 0.02259 0.02268 0.02271 Eigenvalues --- 0.02279 0.02284 0.02287 0.02293 0.02293 Eigenvalues --- 0.02295 0.02297 0.02299 0.02300 0.02300 Eigenvalues --- 0.02303 0.02305 0.02305 0.02305 0.02307 Eigenvalues --- 0.02308 0.02312 0.02314 0.02464 0.02789 Eigenvalues --- 0.03509 0.03894 0.04623 0.05179 0.05371 Eigenvalues --- 0.05508 0.05525 0.05540 0.05655 0.05682 Eigenvalues --- 0.05688 0.05713 0.06065 0.06348 0.06621 Eigenvalues --- 0.07185 0.07232 0.10662 0.13775 0.15197 Eigenvalues --- 0.15299 0.15725 0.15946 0.15980 0.15992 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16010 0.16018 0.16026 0.16064 Eigenvalues --- 0.16181 0.18688 0.21589 0.21981 0.21993 Eigenvalues --- 0.21996 0.22001 0.22011 0.22109 0.22278 Eigenvalues --- 0.23194 0.23424 0.23493 0.23546 0.24306 Eigenvalues --- 0.24754 0.25007 0.25189 0.26122 0.27088 Eigenvalues --- 0.27663 0.28640 0.29258 0.29501 0.29715 Eigenvalues --- 0.30892 0.31991 0.33118 0.33714 0.34127 Eigenvalues --- 0.34425 0.34886 0.35017 0.35054 0.35071 Eigenvalues --- 0.35155 0.35172 0.35186 0.35203 0.35239 Eigenvalues --- 0.35476 0.35863 0.35910 0.35949 0.35964 Eigenvalues --- 0.35972 0.35982 0.35997 0.36005 0.36008 Eigenvalues --- 0.36011 0.36019 0.36028 0.36053 0.36222 Eigenvalues --- 0.36435 0.36545 0.37220 0.40872 0.43470 Eigenvalues --- 0.43549 0.43566 0.43588 0.43625 0.43806 Eigenvalues --- 0.45822 0.47556 0.47687 0.47796 0.47942 Eigenvalues --- 0.47999 0.48133 0.48328 0.48366 0.48435 Eigenvalues --- 0.48545 0.48582 0.51231 0.58258 0.59852 Eigenvalues --- 0.65916 0.93888 0.95669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.61065522D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75319 -1.02241 0.30863 -0.26678 -0.06771 RFO-DIIS coefs: 0.25584 0.06581 -0.00717 -0.01940 Iteration 1 RMS(Cart)= 0.02137362 RMS(Int)= 0.00017929 Iteration 2 RMS(Cart)= 0.00030304 RMS(Int)= 0.00004417 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90399 0.00014 -0.00021 0.00039 0.00018 2.90417 R2 2.90274 -0.00002 -0.00001 0.00015 0.00014 2.90288 R3 2.89839 0.00002 -0.00010 0.00006 -0.00004 2.89835 R4 2.80715 0.00005 0.00010 0.00031 0.00041 2.80756 R5 2.06370 0.00011 -0.00006 0.00018 0.00012 2.06382 R6 2.05877 -0.00003 0.00001 -0.00009 -0.00008 2.05869 R7 2.06396 0.00007 -0.00013 0.00017 0.00004 2.06400 R8 2.06345 0.00011 -0.00009 0.00020 0.00011 2.06356 R9 2.05764 0.00015 -0.00017 0.00020 0.00003 2.05767 R10 2.06352 0.00008 -0.00013 0.00020 0.00007 2.06359 R11 2.06434 0.00008 -0.00011 0.00017 0.00006 2.06440 R12 2.06128 0.00002 -0.00002 0.00006 0.00004 2.06132 R13 2.06500 0.00005 -0.00010 0.00013 0.00003 2.06503 R14 2.53427 0.00006 0.00058 0.00009 0.00068 2.53495 R15 1.92215 0.00065 -0.00037 0.00074 0.00037 1.92252 R16 2.93528 0.00031 -0.00064 0.00065 0.00000 2.93528 R17 2.32916 0.00027 -0.00031 0.00021 -0.00010 2.32907 R18 2.89285 -0.00000 -0.00096 0.00016 -0.00081 2.89205 R19 2.81194 0.00025 0.00027 0.00037 0.00064 2.81258 R20 2.05803 -0.00044 0.00060 -0.00093 -0.00033 2.05770 R21 2.63318 0.00024 -0.00007 0.00008 0.00000 2.63319 R22 2.64194 -0.00000 0.00002 -0.00017 -0.00015 2.64178 R23 2.63335 -0.00008 0.00004 -0.00009 -0.00005 2.63330 R24 2.04434 0.00011 -0.00025 0.00035 0.00011 2.04445 R25 2.62566 0.00031 -0.00029 0.00051 0.00022 2.62588 R26 2.04750 0.00003 -0.00006 0.00008 0.00002 2.04752 R27 2.63198 0.00011 -0.00011 0.00025 0.00014 2.63212 R28 2.04712 0.00005 -0.00005 0.00010 0.00005 2.04716 R29 2.62574 0.00010 -0.00016 0.00022 0.00006 2.62580 R30 2.04756 0.00005 -0.00005 0.00009 0.00004 2.04760 R31 2.04718 0.00009 -0.00015 0.00016 0.00001 2.04719 R32 2.79768 0.00060 -0.00141 0.00145 0.00004 2.79772 R33 2.56978 0.00066 -0.00034 0.00074 0.00040 2.57018 R34 2.86624 0.00021 -0.00054 0.00078 0.00024 2.86648 R35 2.05694 0.00008 0.00041 0.00006 0.00047 2.05741 R36 2.06055 -0.00042 0.00036 -0.00066 -0.00031 2.06024 R37 2.63687 0.00022 -0.00036 0.00040 0.00004 2.63691 R38 2.63686 0.00014 -0.00018 0.00027 0.00009 2.63694 R39 2.62871 0.00019 -0.00007 0.00035 0.00028 2.62899 R40 2.04517 0.00020 -0.00022 0.00046 0.00024 2.04542 R41 2.63121 0.00013 -0.00021 0.00019 -0.00002 2.63118 R42 2.04768 0.00004 -0.00003 0.00006 0.00002 2.04770 R43 2.62896 0.00023 -0.00002 0.00031 0.00029 2.62925 R44 2.04722 0.00006 -0.00006 0.00012 0.00006 2.04727 R45 2.63031 0.00008 -0.00014 0.00011 -0.00003 2.63027 R46 2.04755 0.00005 -0.00005 0.00010 0.00005 2.04760 R47 2.04893 0.00015 -0.00005 0.00021 0.00016 2.04909 R48 2.84270 -0.00052 0.00088 -0.00097 -0.00009 2.84261 R49 2.33549 0.00083 -0.00065 0.00067 0.00002 2.33552 R50 2.63809 -0.00001 -0.00054 0.00029 -0.00025 2.63784 R51 2.63729 0.00017 0.00007 0.00016 0.00023 2.63752 R52 2.62625 0.00006 -0.00002 0.00012 0.00010 2.62635 R53 2.04655 0.00006 -0.00002 0.00007 0.00005 2.04660 R54 2.63166 0.00010 -0.00006 0.00013 0.00008 2.63174 R55 2.04701 0.00001 -0.00004 0.00006 0.00002 2.04704 R56 2.62924 0.00025 -0.00017 0.00035 0.00018 2.62941 R57 2.04702 0.00006 -0.00005 0.00011 0.00006 2.04708 R58 2.62950 0.00000 -0.00007 0.00011 0.00004 2.62954 R59 2.04705 0.00000 -0.00001 0.00003 0.00001 2.04706 R60 2.04721 -0.00003 -0.00009 0.00009 0.00000 2.04721 A1 1.93044 0.00001 -0.00015 0.00033 0.00017 1.93062 A2 1.91595 -0.00012 0.00048 -0.00072 -0.00024 1.91571 A3 1.92406 0.00015 -0.00089 0.00125 0.00035 1.92442 A4 1.91263 0.00013 -0.00028 0.00033 0.00005 1.91269 A5 1.92748 -0.00014 0.00075 -0.00071 0.00004 1.92752 A6 1.85171 -0.00003 0.00011 -0.00052 -0.00041 1.85130 A7 1.91609 0.00000 0.00037 -0.00020 0.00017 1.91625 A8 1.93658 0.00011 -0.00033 0.00055 0.00022 1.93680 A9 1.93133 0.00000 0.00005 -0.00002 0.00003 1.93136 A10 1.89336 -0.00003 -0.00030 0.00011 -0.00018 1.89318 A11 1.88626 -0.00000 -0.00011 0.00002 -0.00009 1.88617 A12 1.89908 -0.00008 0.00032 -0.00048 -0.00016 1.89892 A13 1.93014 0.00010 -0.00014 0.00051 0.00037 1.93051 A14 1.93999 0.00002 0.00031 -0.00002 0.00029 1.94028 A15 1.91290 0.00001 -0.00030 0.00008 -0.00022 1.91268 A16 1.89861 -0.00005 0.00005 -0.00028 -0.00023 1.89838 A17 1.88641 -0.00004 -0.00039 0.00006 -0.00032 1.88609 A18 1.89463 -0.00004 0.00045 -0.00037 0.00008 1.89472 A19 1.93781 0.00006 -0.00019 0.00026 0.00007 1.93789 A20 1.91795 -0.00006 0.00016 -0.00016 -0.00000 1.91795 A21 1.93900 -0.00001 0.00004 -0.00008 -0.00004 1.93896 A22 1.88775 0.00001 -0.00000 0.00006 0.00006 1.88781 A23 1.89396 -0.00002 0.00005 -0.00011 -0.00006 1.89390 A24 1.88581 0.00003 -0.00005 0.00004 -0.00002 1.88580 A25 2.21380 -0.00030 0.00009 -0.00028 0.00025 2.21405 A26 2.05628 0.00022 -0.00144 0.00059 -0.00040 2.05588 A27 2.00743 0.00009 -0.00018 -0.00007 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D127 -3.12189 0.00001 -0.00112 0.00035 -0.00077 -3.12266 D128 -3.03878 0.00003 0.00003 -0.00063 -0.00060 -3.03938 D129 0.08527 -0.00010 0.00207 -0.00338 -0.00131 0.08396 D130 -0.00896 0.00003 -0.00034 0.00111 0.00077 -0.00819 D131 3.11509 -0.00009 0.00170 -0.00164 0.00006 3.11515 D132 -0.02386 0.00005 -0.00062 0.00127 0.00064 -0.02322 D133 3.12579 0.00001 -0.00056 0.00069 0.00013 3.12592 D134 3.12432 0.00000 0.00097 -0.00047 0.00050 3.12482 D135 -0.00922 -0.00003 0.00104 -0.00105 -0.00002 -0.00923 D136 0.00400 -0.00004 0.00064 -0.00086 -0.00022 0.00378 D137 -3.13146 -0.00003 0.00081 -0.00116 -0.00035 -3.13182 D138 3.13751 -0.00001 0.00058 -0.00029 0.00029 3.13780 D139 0.00205 0.00000 0.00075 -0.00059 0.00016 0.00221 D140 0.01331 0.00003 -0.00051 0.00059 0.00008 0.01339 D141 -3.12720 0.00006 -0.00067 0.00082 0.00015 -3.12705 D142 -3.13442 0.00002 -0.00068 0.00089 0.00021 -3.13420 D143 0.00826 0.00005 -0.00083 0.00112 0.00028 0.00855 D144 -0.01078 -0.00002 0.00036 -0.00072 -0.00036 -0.01114 D145 -3.13496 0.00010 -0.00166 0.00201 0.00034 -3.13461 D146 3.12973 -0.00005 0.00051 -0.00095 -0.00043 3.12930 D147 0.00555 0.00007 -0.00151 0.00178 0.00027 0.00582 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.130571 0.001800 NO RMS Displacement 0.021377 0.001200 NO Predicted change in Energy=-1.182811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321856 2.732144 1.139377 2 6 0 -3.845552 2.806915 0.953440 3 1 0 -4.230111 3.719027 1.414862 4 1 0 -4.109312 2.817129 -0.103508 5 1 0 -4.334200 1.954203 1.429941 6 6 0 -1.639786 3.958059 0.513574 7 1 0 -0.559226 3.916033 0.665429 8 1 0 -1.841388 4.017570 -0.554819 9 1 0 -2.013434 4.867382 0.988962 10 6 0 -1.984583 2.663117 2.633983 11 1 0 -0.904946 2.604292 2.789977 12 1 0 -2.352949 3.556927 3.139217 13 1 0 -2.450779 1.792932 3.102579 14 7 0 -1.791173 1.480694 0.539756 15 6 0 -1.855867 1.115781 -0.749471 16 6 0 -1.271246 -0.275882 -1.115791 17 6 0 -2.220666 -1.440835 -0.826606 18 6 0 -3.500854 -1.254519 -0.308885 19 6 0 -4.360660 -2.336385 -0.129739 20 6 0 -3.951964 -3.620917 -0.467103 21 6 0 -2.677486 -3.816132 -0.994026 22 6 0 -1.824354 -2.734776 -1.177287 23 1 0 -0.839627 -2.902442 -1.596571 24 1 0 -2.349196 -4.811385 -1.269279 25 1 0 -4.618750 -4.462631 -0.323998 26 1 0 -5.350489 -2.169780 0.278249 27 1 0 -3.840984 -0.264573 -0.035431 28 7 0 0.124018 -0.532622 -0.665774 29 6 0 1.202973 -0.396421 -1.670341 30 6 0 2.199253 0.722205 -1.431550 31 6 0 1.806608 1.976537 -0.962928 32 6 0 2.736566 3.000659 -0.815315 33 6 0 4.073520 2.786580 -1.139964 34 6 0 4.473937 1.539180 -1.608458 35 6 0 3.542042 0.514977 -1.749576 36 1 0 3.864311 -0.457665 -2.104379 37 1 0 5.513055 1.359050 -1.857161 38 1 0 4.797452 3.584131 -1.023671 39 1 0 2.415462 3.968019 -0.447497 40 1 0 0.772043 2.157560 -0.701264 41 1 0 1.740049 -1.338624 -1.765977 42 1 0 0.708064 -0.230560 -2.627505 43 6 0 0.376052 -0.900035 0.619258 44 6 0 1.738332 -1.422095 0.985862 45 6 0 2.479421 -0.752832 1.961239 46 6 0 3.697063 -1.267868 2.389772 47 6 0 4.170287 -2.469079 1.867623 48 6 0 3.423389 -3.151001 0.912011 49 6 0 2.213770 -2.627119 0.466342 50 1 0 1.636633 -3.169036 -0.273160 51 1 0 3.780210 -4.092501 0.512379 52 1 0 5.115116 -2.874586 2.208698 53 1 0 4.273336 -0.735188 3.136486 54 1 0 2.104281 0.173349 2.378821 55 8 0 -0.487408 -0.826721 1.500459 56 1 0 -1.195593 -0.211387 -2.200131 57 8 0 -2.350854 1.792077 -1.653152 58 1 0 -1.422865 0.771849 1.169758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1904692 0.1352822 0.1010742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2952.1101172924 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.85D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001472 0.000276 -0.000065 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46429068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3035 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3228 1403. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99641992 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000011355 0.000215890 0.000101858 2 6 0.000073375 0.000092077 -0.000003458 3 1 0.000068040 -0.000014966 0.000013994 4 1 -0.000018870 -0.000036551 0.000048198 5 1 -0.000083280 -0.000018635 0.000010640 6 6 -0.000174596 -0.000193623 -0.000125466 7 1 0.000034137 0.000050653 -0.000050941 8 1 -0.000068924 0.000090452 0.000068278 9 1 0.000035971 0.000042751 0.000068241 10 6 -0.000030817 -0.000074129 0.000024798 11 1 0.000026908 0.000001136 -0.000061206 12 1 0.000003555 0.000019462 0.000029906 13 1 -0.000024858 -0.000028302 -0.000003619 14 7 0.000088240 0.000200931 0.000327196 15 6 0.000149476 -0.000201218 0.000110728 16 6 -0.000123279 0.000508119 -0.000279846 17 6 -0.000218174 0.000025053 -0.000486714 18 6 0.000038019 -0.000038015 0.000276131 19 6 0.000120310 0.000150347 0.000049523 20 6 -0.000106835 -0.000094957 -0.000095087 21 6 -0.000151831 0.000033912 0.000082508 22 6 0.000128828 -0.000222642 0.000102995 23 1 -0.000115784 0.000055707 -0.000002606 24 1 -0.000001361 0.000006880 -0.000064454 25 1 -0.000028525 -0.000016298 0.000018035 26 1 0.000052265 0.000005606 0.000009283 27 1 0.000044926 -0.000071312 0.000073531 28 7 -0.000339020 -0.000001729 0.000812287 29 6 -0.000353116 -0.000086384 -0.000422869 30 6 0.000296155 0.000045520 0.000388090 31 6 0.000040160 -0.000126477 -0.000206739 32 6 0.000058158 0.000065434 0.000003387 33 6 0.000136051 -0.000011862 -0.000029577 34 6 -0.000136936 0.000067789 0.000028171 35 6 -0.000054912 -0.000025037 -0.000040654 36 1 -0.000120880 0.000067376 -0.000024448 37 1 -0.000020706 -0.000013751 -0.000040365 38 1 0.000019737 0.000032150 -0.000003688 39 1 0.000031208 -0.000006610 0.000019683 40 1 0.000012810 -0.000008202 0.000150925 41 1 -0.000113288 0.000248150 -0.000017729 42 1 0.000103195 -0.000069706 -0.000301319 43 6 0.000527159 0.000639096 -0.001093417 44 6 -0.000684189 -0.000366385 0.000601898 45 6 0.000179212 0.000109516 0.000121386 46 6 0.000040197 -0.000107570 -0.000021610 47 6 0.000100719 -0.000010082 -0.000075896 48 6 -0.000159233 -0.000014452 0.000101498 49 6 0.000059870 0.000370181 -0.000164729 50 1 0.000008926 -0.000183708 -0.000087358 51 1 -0.000003065 -0.000036248 0.000022587 52 1 -0.000000656 0.000046612 -0.000038142 53 1 0.000017331 0.000004352 0.000019435 54 1 0.000004540 -0.000078277 0.000063563 55 8 0.000371084 -0.000635378 0.000161979 56 1 0.000179259 -0.000320997 0.000129714 57 8 0.000190408 0.000084715 0.000187582 58 1 -0.000118452 -0.000166360 -0.000486092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093417 RMS 0.000205140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737318 RMS 0.000129735 Search for a local minimum. Step number 15 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.47D-05 DEPred=-1.18D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 1.2650D+00 2.1656D-01 Trust test= 2.09D+00 RLast= 7.22D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00058 0.00235 0.00348 0.00359 0.00406 Eigenvalues --- 0.00695 0.00802 0.00886 0.01008 0.01409 Eigenvalues --- 0.01490 0.01665 0.01722 0.01819 0.02013 Eigenvalues --- 0.02170 0.02225 0.02253 0.02271 0.02273 Eigenvalues --- 0.02276 0.02283 0.02286 0.02292 0.02294 Eigenvalues --- 0.02296 0.02297 0.02299 0.02299 0.02303 Eigenvalues --- 0.02303 0.02304 0.02305 0.02306 0.02307 Eigenvalues --- 0.02309 0.02312 0.02323 0.02389 0.02800 Eigenvalues --- 0.03520 0.03969 0.04627 0.05157 0.05391 Eigenvalues --- 0.05470 0.05522 0.05539 0.05566 0.05680 Eigenvalues --- 0.05687 0.05715 0.06074 0.06255 0.06613 Eigenvalues --- 0.07052 0.07329 0.10609 0.13763 0.14977 Eigenvalues --- 0.15279 0.15528 0.15952 0.15965 0.15990 Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16011 0.16022 0.16027 0.16046 Eigenvalues --- 0.16181 0.18622 0.21629 0.21988 0.21993 Eigenvalues --- 0.21996 0.22002 0.22028 0.22090 0.22377 Eigenvalues --- 0.23247 0.23424 0.23474 0.23743 0.24313 Eigenvalues --- 0.24752 0.24797 0.25241 0.25973 0.26553 Eigenvalues --- 0.27545 0.28376 0.29226 0.29368 0.29690 Eigenvalues --- 0.31418 0.32572 0.33233 0.33672 0.34095 Eigenvalues --- 0.34403 0.34861 0.35007 0.35054 0.35071 Eigenvalues --- 0.35122 0.35174 0.35189 0.35204 0.35237 Eigenvalues --- 0.35505 0.35782 0.35903 0.35920 0.35963 Eigenvalues --- 0.35967 0.35982 0.35992 0.36004 0.36007 Eigenvalues --- 0.36010 0.36013 0.36019 0.36045 0.36152 Eigenvalues --- 0.36349 0.36858 0.37373 0.38133 0.43472 Eigenvalues --- 0.43547 0.43567 0.43595 0.43633 0.44126 Eigenvalues --- 0.44845 0.47412 0.47630 0.47748 0.47945 Eigenvalues --- 0.48056 0.48130 0.48279 0.48364 0.48415 Eigenvalues --- 0.48442 0.48566 0.48627 0.54771 0.59259 Eigenvalues --- 0.65952 0.91344 0.94909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.73073567D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90092 0.03885 -2.00000 0.30379 -0.03267 RFO-DIIS coefs: 0.37192 0.42935 0.13322 -0.03706 -0.10833 Iteration 1 RMS(Cart)= 0.04142429 RMS(Int)= 0.00074054 Iteration 2 RMS(Cart)= 0.00127633 RMS(Int)= 0.00006486 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00006486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90417 0.00005 0.00027 -0.00006 0.00021 2.90438 R2 2.90288 -0.00008 -0.00016 -0.00007 -0.00022 2.90265 R3 2.89835 0.00005 0.00018 -0.00004 0.00014 2.89849 R4 2.80756 -0.00008 0.00051 -0.00014 0.00037 2.80793 R5 2.06382 0.00007 0.00039 -0.00017 0.00022 2.06404 R6 2.05869 0.00001 -0.00013 -0.00000 -0.00013 2.05855 R7 2.06400 0.00005 0.00018 -0.00003 0.00015 2.06414 R8 2.06356 0.00007 0.00031 -0.00011 0.00020 2.06375 R9 2.05767 0.00013 0.00046 -0.00020 0.00026 2.05794 R10 2.06359 0.00006 0.00027 -0.00004 0.00023 2.06382 R11 2.06440 0.00006 0.00027 -0.00014 0.00013 2.06453 R12 2.06132 0.00001 0.00013 -0.00006 0.00007 2.06139 R13 2.06503 0.00004 0.00012 -0.00005 0.00006 2.06510 R14 2.53495 -0.00021 0.00036 0.00029 0.00065 2.53560 R15 1.92252 0.00049 0.00162 -0.00008 0.00154 1.92407 R16 2.93528 0.00028 0.00104 -0.00050 0.00054 2.93582 R17 2.32907 0.00019 0.00054 -0.00076 -0.00022 2.32884 R18 2.89205 0.00025 -0.00052 0.00047 -0.00005 2.89200 R19 2.81258 0.00006 0.00059 -0.00052 0.00007 2.81265 R20 2.05770 -0.00031 -0.00103 0.00014 -0.00089 2.05681 R21 2.63319 0.00029 0.00077 -0.00027 0.00050 2.63369 R22 2.64178 0.00007 -0.00016 -0.00014 -0.00030 2.64148 R23 2.63330 -0.00007 -0.00014 -0.00017 -0.00031 2.63299 R24 2.04445 0.00006 0.00017 0.00004 0.00021 2.04466 R25 2.62588 0.00019 0.00066 -0.00016 0.00051 2.62639 R26 2.04752 0.00002 0.00009 -0.00004 0.00005 2.04757 R27 2.63212 0.00003 0.00016 -0.00010 0.00007 2.63219 R28 2.04716 0.00003 0.00015 -0.00007 0.00009 2.04725 R29 2.62580 0.00007 0.00031 -0.00012 0.00019 2.62599 R30 2.04760 0.00003 0.00016 -0.00010 0.00006 2.04766 R31 2.04719 0.00007 0.00016 -0.00003 0.00013 2.04732 R32 2.79772 0.00038 0.00124 -0.00124 0.00000 2.79772 R33 2.57018 0.00057 0.00099 0.00038 0.00137 2.57155 R34 2.86648 0.00014 0.00034 0.00064 0.00098 2.86746 R35 2.05741 0.00005 0.00010 0.00072 0.00081 2.05823 R36 2.06024 -0.00030 -0.00110 0.00036 -0.00074 2.05950 R37 2.63691 0.00008 0.00045 -0.00062 -0.00017 2.63675 R38 2.63694 0.00011 0.00031 0.00012 0.00043 2.63737 R39 2.62899 0.00013 0.00041 0.00028 0.00069 2.62968 R40 2.04542 0.00013 0.00050 0.00003 0.00053 2.04594 R41 2.63118 0.00008 0.00035 -0.00052 -0.00017 2.63101 R42 2.04770 0.00004 0.00012 -0.00005 0.00007 2.04777 R43 2.62925 0.00016 0.00048 0.00019 0.00066 2.62991 R44 2.04727 0.00003 0.00018 -0.00008 0.00009 2.04736 R45 2.63027 0.00002 0.00027 -0.00055 -0.00028 2.63000 R46 2.04760 0.00003 0.00014 -0.00005 0.00009 2.04769 R47 2.04909 0.00011 0.00049 -0.00007 0.00043 2.04952 R48 2.84261 -0.00052 -0.00142 -0.00040 -0.00182 2.84079 R49 2.33552 0.00074 0.00105 -0.00024 0.00081 2.33633 R50 2.63784 0.00006 -0.00017 0.00014 -0.00003 2.63780 R51 2.63752 0.00005 0.00048 -0.00029 0.00019 2.63771 R52 2.62635 0.00002 0.00017 -0.00007 0.00009 2.62644 R53 2.04660 0.00003 0.00020 -0.00019 0.00001 2.04661 R54 2.63174 0.00006 0.00029 -0.00027 0.00002 2.63176 R55 2.04704 0.00000 0.00004 -0.00004 -0.00000 2.04703 R56 2.62941 0.00018 0.00059 -0.00008 0.00050 2.62992 R57 2.04708 0.00004 0.00017 -0.00006 0.00011 2.04719 R58 2.62954 -0.00002 0.00002 -0.00011 -0.00009 2.62945 R59 2.04706 -0.00000 0.00001 -0.00005 -0.00004 2.04702 R60 2.04721 -0.00005 -0.00015 0.00003 -0.00013 2.04709 A1 1.93062 -0.00000 0.00038 -0.00027 0.00010 1.93072 A2 1.91571 -0.00008 -0.00069 -0.00011 -0.00080 1.91491 A3 1.92442 0.00009 0.00066 0.00022 0.00087 1.92529 A4 1.91269 0.00011 0.00081 0.00013 0.00094 1.91363 A5 1.92752 -0.00012 -0.00067 -0.00019 -0.00086 1.92666 A6 1.85130 0.00001 -0.00052 0.00025 -0.00027 1.85103 A7 1.91625 -0.00002 0.00010 -0.00012 -0.00002 1.91624 A8 1.93680 0.00008 0.00098 -0.00011 0.00086 1.93766 A9 1.93136 -0.00001 -0.00012 -0.00003 -0.00015 1.93121 A10 1.89318 -0.00001 -0.00016 0.00014 -0.00002 1.89316 A11 1.88617 0.00002 -0.00012 0.00020 0.00008 1.88625 A12 1.89892 -0.00006 -0.00071 -0.00007 -0.00078 1.89814 A13 1.93051 0.00006 0.00075 0.00022 0.00097 1.93148 A14 1.94028 -0.00002 0.00033 -0.00030 0.00002 1.94030 A15 1.91268 0.00004 -0.00003 0.00016 0.00013 1.91281 A16 1.89838 -0.00002 -0.00015 -0.00024 -0.00040 1.89799 A17 1.88609 -0.00003 -0.00049 0.00008 -0.00041 1.88568 A18 1.89472 -0.00004 -0.00045 0.00010 -0.00035 1.89436 A19 1.93789 0.00005 0.00048 -0.00013 0.00035 1.93823 A20 1.91795 -0.00005 -0.00041 0.00036 -0.00005 1.91790 A21 1.93896 -0.00001 -0.00008 -0.00028 -0.00035 1.93860 A22 1.88781 0.00000 -0.00008 0.00024 0.00016 1.88797 A23 1.89390 -0.00001 0.00000 -0.00016 -0.00016 1.89374 A24 1.88580 0.00002 0.00008 -0.00003 0.00005 1.88585 A25 2.21405 -0.00040 -0.00159 -0.00049 -0.00144 2.21260 A26 2.05588 0.00030 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0.00077 0.00458 -0.08449 D126 0.02535 -0.00002 -0.00167 0.00016 -0.00151 0.02384 D127 -3.12266 0.00002 -0.00020 0.00033 0.00013 -3.12253 D128 -3.03938 0.00003 -0.00192 -0.00122 -0.00312 -3.04250 D129 0.08396 -0.00007 -0.00624 -0.00059 -0.00682 0.07714 D130 -0.00819 0.00001 0.00187 -0.00073 0.00114 -0.00705 D131 3.11515 -0.00009 -0.00244 -0.00011 -0.00255 3.11260 D132 -0.02322 0.00003 0.00128 0.00037 0.00165 -0.02156 D133 3.12592 0.00001 0.00007 0.00033 0.00040 3.12631 D134 3.12482 -0.00001 -0.00020 0.00021 0.00001 3.12483 D135 -0.00923 -0.00003 -0.00141 0.00016 -0.00124 -0.01048 D136 0.00378 -0.00004 -0.00107 -0.00034 -0.00141 0.00237 D137 -3.13182 -0.00003 -0.00065 -0.00095 -0.00161 -3.13342 D138 3.13780 -0.00001 0.00014 -0.00030 -0.00015 3.13765 D139 0.00221 -0.00000 0.00056 -0.00091 -0.00035 0.00186 D140 0.01339 0.00003 0.00127 -0.00022 0.00104 0.01443 D141 -3.12705 0.00005 0.00203 -0.00055 0.00149 -3.12556 D142 -3.13420 0.00002 0.00085 0.00039 0.00124 -3.13297 D143 0.00855 0.00004 0.00162 0.00006 0.00168 0.01023 D144 -0.01114 -0.00001 -0.00168 0.00076 -0.00091 -0.01206 D145 -3.13461 0.00009 0.00257 0.00015 0.00274 -3.13188 D146 3.12930 -0.00004 -0.00244 0.00109 -0.00135 3.12794 D147 0.00582 0.00006 0.00181 0.00048 0.00229 0.00812 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.257942 0.001800 NO RMS Displacement 0.041629 0.001200 NO Predicted change in Energy=-2.864012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311233 2.752564 1.109454 2 6 0 -3.837064 2.824714 0.939791 3 1 0 -4.216972 3.741531 1.395983 4 1 0 -4.113548 2.823290 -0.113876 5 1 0 -4.319765 1.976702 1.430699 6 6 0 -1.636354 3.968923 0.458024 7 1 0 -0.554573 3.933285 0.603428 8 1 0 -1.844787 4.009190 -0.610099 9 1 0 -2.009636 4.885699 0.919460 10 6 0 -1.958171 2.704550 2.601310 11 1 0 -0.876878 2.648813 2.747110 12 1 0 -2.322481 3.604823 3.098012 13 1 0 -2.418541 1.840300 3.086435 14 7 0 -1.785959 1.492822 0.522074 15 6 0 -1.864847 1.111133 -0.761854 16 6 0 -1.279738 -0.283700 -1.116346 17 6 0 -2.229591 -1.444600 -0.812781 18 6 0 -3.509173 -1.248904 -0.296315 19 6 0 -4.372315 -2.326064 -0.106460 20 6 0 -3.968254 -3.615476 -0.431686 21 6 0 -2.694551 -3.820150 -0.956984 22 6 0 -1.837829 -2.743256 -1.150267 23 1 0 -0.853842 -2.917737 -1.568680 24 1 0 -2.369096 -4.819061 -1.222295 25 1 0 -4.638176 -4.453406 -0.280878 26 1 0 -5.361339 -2.151798 0.300347 27 1 0 -3.846333 -0.255241 -0.032391 28 7 0 0.116578 -0.535507 -0.666685 29 6 0 1.194497 -0.400457 -1.672520 30 6 0 2.202263 0.706414 -1.424057 31 6 0 1.836117 1.937246 -0.878286 32 6 0 2.776349 2.951519 -0.724430 33 6 0 4.096467 2.750800 -1.118659 34 6 0 4.470136 1.526138 -1.663981 35 6 0 3.528855 0.511646 -1.811378 36 1 0 3.830962 -0.443146 -2.227754 37 1 0 5.496370 1.355719 -1.967242 38 1 0 4.828202 3.540537 -0.997518 39 1 0 2.476167 3.900676 -0.296350 40 1 0 0.814857 2.106741 -0.561318 41 1 0 1.721413 -1.347052 -1.784768 42 1 0 0.699297 -0.215358 -2.625549 43 6 0 0.373412 -0.892685 0.621046 44 6 0 1.734441 -1.417422 0.984500 45 6 0 2.476082 -0.748969 1.959991 46 6 0 3.695442 -1.262620 2.385450 47 6 0 4.170790 -2.460889 1.858464 48 6 0 3.423389 -3.142052 0.902317 49 6 0 2.211892 -2.619671 0.460148 50 1 0 1.633820 -3.162642 -0.277751 51 1 0 3.781141 -4.081982 0.499891 52 1 0 5.117689 -2.864701 2.195970 53 1 0 4.271757 -0.730555 3.132567 54 1 0 2.098854 0.174829 2.380969 55 8 0 -0.485868 -0.808802 1.505983 56 1 0 -1.208341 -0.230719 -2.201128 57 8 0 -2.372301 1.774557 -1.667998 58 1 0 -1.411289 0.791629 1.158176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1913059 0.1351835 0.1010063 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2952.9863110997 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.97D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.002460 -0.000694 0.001577 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46523532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3072 1582. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2947 632. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1267.99644809 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000062183 0.000094630 -0.000007614 2 6 0.000012236 0.000012886 0.000008088 3 1 -0.000000474 -0.000004125 -0.000033583 4 1 -0.000033973 0.000048653 0.000022150 5 1 -0.000020725 -0.000001668 -0.000009167 6 6 0.000009063 -0.000058463 -0.000025491 7 1 0.000025945 -0.000035394 0.000009996 8 1 -0.000028476 -0.000011412 0.000036728 9 1 -0.000009174 0.000025994 0.000016760 10 6 0.000002007 -0.000027245 0.000013566 11 1 0.000016960 0.000001619 -0.000010159 12 1 -0.000000165 0.000022386 -0.000002746 13 1 0.000003482 -0.000014894 0.000008239 14 7 -0.000047331 0.000058997 0.000075704 15 6 0.000288498 -0.000197111 -0.000147644 16 6 0.000218364 0.000138318 -0.000346438 17 6 -0.000058264 -0.000121373 -0.000165907 18 6 0.000002224 -0.000031377 0.000125247 19 6 -0.000006972 0.000024759 0.000029645 20 6 -0.000035310 -0.000020085 -0.000048530 21 6 0.000026709 -0.000032015 0.000056403 22 6 0.000062892 0.000030788 -0.000013547 23 1 -0.000162914 -0.000000880 0.000002391 24 1 0.000005220 0.000009637 -0.000010766 25 1 0.000009957 -0.000004451 0.000003683 26 1 -0.000002646 -0.000013070 -0.000001084 27 1 -0.000030825 -0.000057072 0.000027149 28 7 -0.000427623 -0.000062401 0.000293927 29 6 0.000108767 -0.000063604 -0.000086988 30 6 0.000270443 -0.000070749 0.000246043 31 6 -0.000194490 -0.000004227 -0.000098396 32 6 0.000006721 0.000047394 -0.000050691 33 6 -0.000001186 -0.000005604 0.000064399 34 6 -0.000036517 -0.000024487 -0.000000835 35 6 -0.000057154 0.000122082 -0.000001869 36 1 0.000004473 0.000001179 -0.000004510 37 1 -0.000006813 0.000004038 -0.000001194 38 1 0.000000250 -0.000015824 -0.000000851 39 1 0.000014531 -0.000001425 0.000025283 40 1 -0.000024870 0.000065819 -0.000003964 41 1 0.000119119 0.000063919 -0.000002076 42 1 -0.000096437 -0.000019009 -0.000015875 43 6 0.000115499 0.000162969 -0.000339079 44 6 -0.000523315 0.000002273 0.000294187 45 6 0.000169437 -0.000145536 -0.000096167 46 6 0.000045042 0.000017724 0.000057805 47 6 -0.000039849 -0.000004968 0.000002192 48 6 0.000019006 -0.000021317 -0.000004424 49 6 0.000111533 0.000064534 -0.000128507 50 1 0.000051539 -0.000031280 -0.000011231 51 1 -0.000002693 -0.000007558 -0.000001373 52 1 -0.000012497 0.000002923 0.000003188 53 1 0.000005277 -0.000005353 0.000001590 54 1 -0.000019419 -0.000034960 0.000017498 55 8 0.000155902 -0.000095726 0.000074445 56 1 0.000034329 0.000036227 0.000033969 57 8 0.000066067 0.000046139 0.000061982 58 1 -0.000039199 0.000138777 0.000058452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523315 RMS 0.000099650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384043 RMS 0.000078899 Search for a local minimum. Step number 16 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -2.82D-05 DEPred=-2.86D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.2650D+00 4.6492D-01 Trust test= 9.84D-01 RLast= 1.55D-01 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00121 0.00275 0.00351 0.00357 0.00406 Eigenvalues --- 0.00684 0.00819 0.00891 0.01095 0.01423 Eigenvalues --- 0.01473 0.01638 0.01696 0.01837 0.02021 Eigenvalues --- 0.02149 0.02207 0.02249 0.02270 0.02272 Eigenvalues --- 0.02278 0.02283 0.02287 0.02292 0.02295 Eigenvalues --- 0.02297 0.02297 0.02299 0.02299 0.02302 Eigenvalues --- 0.02304 0.02304 0.02305 0.02306 0.02307 Eigenvalues --- 0.02309 0.02312 0.02332 0.02336 0.02810 Eigenvalues --- 0.03594 0.03955 0.04622 0.05174 0.05366 Eigenvalues --- 0.05439 0.05518 0.05535 0.05557 0.05679 Eigenvalues --- 0.05687 0.05707 0.06106 0.06230 0.06624 Eigenvalues --- 0.07049 0.07252 0.10595 0.13766 0.14735 Eigenvalues --- 0.15260 0.15473 0.15925 0.15965 0.15989 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16003 Eigenvalues --- 0.16006 0.16010 0.16023 0.16024 0.16050 Eigenvalues --- 0.16195 0.18645 0.21574 0.21942 0.21994 Eigenvalues --- 0.21995 0.22001 0.22017 0.22064 0.22341 Eigenvalues --- 0.22940 0.23382 0.23453 0.23643 0.24037 Eigenvalues --- 0.24670 0.24793 0.25247 0.25405 0.26204 Eigenvalues --- 0.27498 0.28396 0.29239 0.29365 0.29684 Eigenvalues --- 0.30876 0.32304 0.32893 0.33738 0.34044 Eigenvalues --- 0.34448 0.34874 0.35007 0.35054 0.35071 Eigenvalues --- 0.35126 0.35177 0.35191 0.35206 0.35249 Eigenvalues --- 0.35431 0.35795 0.35893 0.35914 0.35962 Eigenvalues --- 0.35967 0.35980 0.35994 0.36003 0.36006 Eigenvalues --- 0.36010 0.36012 0.36019 0.36036 0.36174 Eigenvalues --- 0.36310 0.36666 0.37401 0.39222 0.43479 Eigenvalues --- 0.43545 0.43579 0.43594 0.43665 0.44034 Eigenvalues --- 0.44957 0.47260 0.47612 0.47734 0.47944 Eigenvalues --- 0.48029 0.48207 0.48276 0.48377 0.48435 Eigenvalues --- 0.48498 0.48557 0.48952 0.54474 0.59186 Eigenvalues --- 0.64860 0.90568 0.94852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.81442602D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89042 -0.78433 0.66642 -0.26090 0.53181 RFO-DIIS coefs: -0.10060 0.09503 -0.05974 -0.00560 0.02749 Iteration 1 RMS(Cart)= 0.04812897 RMS(Int)= 0.00079210 Iteration 2 RMS(Cart)= 0.00147354 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90438 -0.00003 -0.00011 0.00014 0.00003 2.90441 R2 2.90265 -0.00008 -0.00025 0.00013 -0.00012 2.90253 R3 2.89849 0.00003 0.00010 0.00001 0.00011 2.89860 R4 2.80793 -0.00006 -0.00060 0.00019 -0.00042 2.80752 R5 2.06404 -0.00001 -0.00003 -0.00002 -0.00005 2.06399 R6 2.05855 0.00006 -0.00001 0.00005 0.00004 2.05859 R7 2.06414 0.00001 0.00006 -0.00000 0.00005 2.06420 R8 2.06375 -0.00002 -0.00001 -0.00003 -0.00004 2.06371 R9 2.05794 0.00003 0.00023 -0.00006 0.00017 2.05811 R10 2.06382 -0.00000 0.00007 -0.00005 0.00002 2.06384 R11 2.06453 0.00001 0.00007 0.00001 0.00008 2.06460 R12 2.06139 -0.00000 -0.00002 -0.00001 -0.00002 2.06136 R13 2.06510 0.00001 0.00001 0.00003 0.00003 2.06513 R14 2.53560 -0.00029 -0.00136 0.00020 -0.00116 2.53444 R15 1.92407 -0.00013 0.00026 -0.00049 -0.00024 1.92383 R16 2.93582 0.00021 0.00107 0.00023 0.00130 2.93712 R17 2.32884 0.00007 0.00055 -0.00005 0.00050 2.32934 R18 2.89200 0.00027 0.00116 0.00014 0.00130 2.89330 R19 2.81265 -0.00026 -0.00130 0.00003 -0.00127 2.81137 R20 2.05681 0.00002 -0.00021 0.00015 -0.00006 2.05676 R21 2.63369 0.00019 0.00034 0.00015 0.00049 2.63418 R22 2.64148 0.00010 -0.00013 0.00018 0.00005 2.64153 R23 2.63299 0.00001 -0.00014 0.00014 -0.00000 2.63299 R24 2.04466 -0.00002 0.00008 -0.00011 -0.00003 2.04464 R25 2.62639 -0.00002 0.00013 -0.00006 0.00007 2.62646 R26 2.04757 0.00001 0.00001 0.00002 0.00003 2.04760 R27 2.63219 -0.00005 -0.00016 -0.00000 -0.00016 2.63202 R28 2.04725 -0.00000 -0.00001 0.00001 0.00000 2.04725 R29 2.62599 0.00002 0.00014 0.00003 0.00016 2.62615 R30 2.04766 -0.00000 0.00000 0.00002 0.00002 2.04768 R31 2.04732 0.00005 0.00008 0.00000 0.00009 2.04741 R32 2.79772 0.00002 0.00153 -0.00022 0.00131 2.79903 R33 2.57155 0.00016 -0.00018 0.00015 -0.00003 2.57151 R34 2.86746 -0.00002 0.00008 -0.00011 -0.00003 2.86744 R35 2.05823 -0.00010 -0.00087 -0.00017 -0.00104 2.05718 R36 2.05950 0.00002 -0.00018 0.00014 -0.00003 2.05946 R37 2.63675 -0.00021 0.00041 -0.00021 0.00020 2.63695 R38 2.63737 0.00007 -0.00002 0.00009 0.00008 2.63745 R39 2.62968 0.00002 -0.00034 0.00008 -0.00027 2.62941 R40 2.04594 -0.00005 -0.00003 -0.00012 -0.00014 2.04580 R41 2.63101 -0.00005 0.00030 -0.00006 0.00024 2.63125 R42 2.04777 0.00002 -0.00002 0.00004 0.00002 2.04779 R43 2.62991 0.00001 -0.00038 0.00006 -0.00032 2.62960 R44 2.04736 -0.00001 0.00000 0.00000 0.00000 2.04737 R45 2.63000 -0.00004 0.00023 0.00001 0.00024 2.63024 R46 2.04769 0.00000 -0.00002 0.00002 0.00000 2.04769 R47 2.04952 -0.00000 -0.00009 0.00000 -0.00009 2.04942 R48 2.84079 -0.00013 -0.00102 0.00052 -0.00050 2.84028 R49 2.33633 0.00017 0.00074 -0.00021 0.00053 2.33686 R50 2.63780 0.00016 0.00066 0.00005 0.00071 2.63851 R51 2.63771 -0.00008 -0.00035 0.00014 -0.00020 2.63751 R52 2.62644 -0.00005 -0.00013 0.00001 -0.00012 2.62632 R53 2.04661 -0.00001 -0.00001 0.00001 -0.00000 2.04661 R54 2.63176 0.00004 -0.00005 0.00012 0.00007 2.63183 R55 2.04703 0.00000 -0.00001 0.00003 0.00001 2.04704 R56 2.62992 -0.00003 0.00001 -0.00007 -0.00007 2.62985 R57 2.04719 -0.00000 -0.00001 0.00000 -0.00001 2.04718 R58 2.62945 -0.00001 -0.00005 0.00005 -0.00000 2.62945 R59 2.04702 0.00000 -0.00003 0.00004 0.00001 2.04703 R60 2.04709 -0.00005 -0.00000 -0.00003 -0.00004 2.04705 A1 1.93072 -0.00002 0.00008 -0.00016 -0.00008 1.93064 A2 1.91491 0.00002 -0.00045 0.00017 -0.00028 1.91463 A3 1.92529 -0.00004 0.00040 -0.00025 0.00016 1.92545 A4 1.91363 -0.00001 0.00040 -0.00023 0.00017 1.91380 A5 1.92666 0.00003 -0.00067 0.00046 -0.00021 1.92645 A6 1.85103 0.00003 0.00023 0.00002 0.00025 1.85128 A7 1.91624 -0.00003 -0.00057 0.00012 -0.00045 1.91578 A8 1.93766 -0.00001 0.00031 -0.00024 0.00007 1.93774 A9 1.93121 -0.00001 -0.00015 0.00006 -0.00010 1.93112 A10 1.89316 0.00003 0.00047 -0.00005 0.00042 1.89357 A11 1.88625 0.00002 0.00021 -0.00007 0.00014 1.88639 A12 1.89814 0.00001 -0.00025 0.00019 -0.00006 1.89808 A13 1.93148 -0.00002 -0.00023 -0.00004 -0.00027 1.93121 A14 1.94030 -0.00005 -0.00066 0.00002 -0.00064 1.93966 A15 1.91281 0.00004 0.00064 -0.00011 0.00053 1.91334 A16 1.89799 0.00004 0.00027 0.00016 0.00043 1.89842 A17 1.88568 -0.00001 0.00063 -0.00015 0.00048 1.88616 A18 1.89436 -0.00001 -0.00063 0.00011 -0.00052 1.89385 A19 1.93823 0.00002 0.00020 -0.00006 0.00014 1.93838 A20 1.91790 -0.00002 -0.00022 -0.00003 -0.00024 1.91765 A21 1.93860 0.00001 -0.00008 0.00012 0.00003 1.93863 A22 1.88797 -0.00001 -0.00014 -0.00005 -0.00019 1.88778 A23 1.89374 -0.00000 0.00006 0.00002 0.00008 1.89382 A24 1.88585 0.00001 0.00019 -0.00001 0.00018 1.88602 A25 2.21260 -0.00017 -0.00082 0.00049 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2.00558 0.00002 0.00357 -0.00052 0.00306 2.00863 D124 3.06188 -0.00001 0.00019 -0.00050 -0.00031 3.06157 D125 -0.08449 -0.00001 0.00171 -0.00108 0.00063 -0.08386 D126 0.02384 0.00003 0.00023 0.00080 0.00103 0.02487 D127 -3.12253 0.00004 0.00175 0.00023 0.00197 -3.12056 D128 -3.04250 0.00006 0.00038 0.00093 0.00131 -3.04119 D129 0.07714 0.00004 -0.00114 0.00124 0.00009 0.07724 D130 -0.00705 -0.00002 -0.00017 -0.00034 -0.00051 -0.00755 D131 3.11260 -0.00005 -0.00169 -0.00003 -0.00172 3.11088 D132 -0.02156 -0.00001 0.00012 -0.00085 -0.00073 -0.02229 D133 3.12631 -0.00000 0.00031 -0.00023 0.00008 3.12639 D134 3.12483 -0.00002 -0.00140 -0.00027 -0.00167 3.12316 D135 -0.01048 -0.00001 -0.00122 0.00035 -0.00086 -0.01134 D136 0.00237 -0.00001 -0.00052 0.00042 -0.00010 0.00226 D137 -3.13342 0.00001 -0.00040 0.00071 0.00030 -3.13312 D138 3.13765 -0.00002 -0.00071 -0.00020 -0.00092 3.13673 D139 0.00186 -0.00001 -0.00059 0.00008 -0.00051 0.00135 D140 0.01443 0.00001 0.00058 0.00005 0.00062 0.01506 D141 -3.12556 0.00002 0.00078 -0.00002 0.00076 -3.12480 D142 -3.13297 -0.00000 0.00046 -0.00024 0.00022 -3.13275 D143 0.01023 0.00001 0.00066 -0.00031 0.00035 0.01058 D144 -0.01206 0.00000 -0.00023 -0.00009 -0.00032 -0.01237 D145 -3.13188 0.00003 0.00128 -0.00039 0.00089 -3.13099 D146 3.12794 -0.00000 -0.00043 -0.00002 -0.00045 3.12750 D147 0.00812 0.00002 0.00108 -0.00032 0.00076 0.00888 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.296036 0.001800 NO RMS Displacement 0.048552 0.001200 NO Predicted change in Energy=-1.900080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299910 2.734024 1.150727 2 6 0 -3.822073 2.826293 0.959125 3 1 0 -4.198931 3.737462 1.428900 4 1 0 -4.082139 2.849798 -0.098476 5 1 0 -4.321227 1.973448 1.424610 6 6 0 -1.601798 3.953421 0.530352 7 1 0 -0.522904 3.902999 0.691795 8 1 0 -1.793572 4.013263 -0.540064 9 1 0 -1.972349 4.866849 1.000568 10 6 0 -1.970815 2.657017 2.646898 11 1 0 -0.892673 2.585499 2.808581 12 1 0 -2.331729 3.553628 3.152595 13 1 0 -2.449330 1.790759 3.110443 14 7 0 -1.779454 1.478835 0.550019 15 6 0 -1.846375 1.118548 -0.740115 16 6 0 -1.268567 -0.275324 -1.112907 17 6 0 -2.225582 -1.435656 -0.826684 18 6 0 -3.508830 -1.239389 -0.318900 19 6 0 -4.377954 -2.314587 -0.145963 20 6 0 -3.976726 -3.602752 -0.479679 21 6 0 -2.699934 -3.807742 -0.997065 22 6 0 -1.837000 -2.732818 -1.173569 23 1 0 -0.851040 -2.908430 -1.586956 24 1 0 -2.376503 -4.805412 -1.269471 25 1 0 -4.651344 -4.439142 -0.341807 26 1 0 -5.369480 -2.139853 0.254551 27 1 0 -3.844547 -0.246965 -0.048607 28 7 0 0.125221 -0.542859 -0.666729 29 6 0 1.204971 -0.404117 -1.671119 30 6 0 2.193259 0.723201 -1.436836 31 6 0 1.795046 1.975919 -0.968544 32 6 0 2.720047 3.005347 -0.824628 33 6 0 4.057430 2.798237 -1.152167 34 6 0 4.463189 1.552645 -1.621420 35 6 0 3.536481 0.523270 -1.758854 36 1 0 3.863057 -0.447293 -2.115945 37 1 0 5.502505 1.377765 -1.873231 38 1 0 4.777271 3.599955 -1.038696 39 1 0 2.394416 3.971536 -0.457573 40 1 0 0.759430 2.153145 -0.707592 41 1 0 1.749003 -1.342491 -1.763665 42 1 0 0.710576 -0.245619 -2.629325 43 6 0 0.378885 -0.909867 0.618845 44 6 0 1.737391 -1.438853 0.984472 45 6 0 2.470076 -0.778191 1.972494 46 6 0 3.686964 -1.293269 2.403064 47 6 0 4.168645 -2.486024 1.869264 48 6 0 3.429897 -3.159992 0.901417 49 6 0 2.221238 -2.635651 0.453837 50 1 0 1.649768 -3.173803 -0.292657 51 1 0 3.792110 -4.096060 0.493996 52 1 0 5.113446 -2.891436 2.210698 53 1 0 4.255986 -0.767122 3.159907 54 1 0 2.086899 0.140341 2.399578 55 8 0 -0.482955 -0.831596 1.502199 56 1 0 -1.196627 -0.206772 -2.196750 57 8 0 -2.339308 1.800674 -1.640730 58 1 0 -1.410079 0.767345 1.177525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1899174 0.1353786 0.1011527 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.7110772443 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.70D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003749 0.000072 -0.000204 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46122723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2508 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3720 75. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99643732 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006615 0.000001341 0.000011948 2 6 -0.000020916 0.000015152 -0.000007341 3 1 0.000000505 0.000000428 -0.000008932 4 1 -0.000001875 0.000009197 0.000007218 5 1 0.000008393 0.000003209 -0.000004620 6 6 -0.000019832 -0.000014166 0.000020449 7 1 0.000030912 -0.000038109 0.000020065 8 1 -0.000002000 -0.000000803 0.000004284 9 1 -0.000001887 0.000007571 -0.000010154 10 6 -0.000017984 -0.000008294 -0.000002214 11 1 0.000005576 0.000006553 0.000003492 12 1 0.000001696 0.000006682 0.000000680 13 1 0.000005982 0.000005584 0.000003691 14 7 -0.000015708 0.000012797 0.000049422 15 6 -0.000079376 -0.000093922 0.000087244 16 6 0.000066142 -0.000135472 0.000005245 17 6 0.000008414 -0.000035828 -0.000072488 18 6 -0.000016525 0.000041938 0.000027333 19 6 -0.000013284 -0.000001614 -0.000002144 20 6 -0.000003998 -0.000001864 -0.000004496 21 6 0.000016923 -0.000009050 0.000021273 22 6 0.000017363 0.000027414 -0.000005524 23 1 -0.000023118 -0.000017053 0.000005835 24 1 0.000004614 -0.000001378 -0.000003123 25 1 0.000005372 -0.000001853 -0.000004198 26 1 -0.000000069 -0.000000242 -0.000004037 27 1 -0.000001819 -0.000009756 -0.000005673 28 7 -0.000121776 0.000180890 0.000079291 29 6 0.000093198 -0.000075161 -0.000034139 30 6 0.000051324 -0.000082743 -0.000007384 31 6 -0.000069032 -0.000023059 -0.000003562 32 6 -0.000002068 0.000016890 -0.000016958 33 6 0.000027663 -0.000026823 0.000017091 34 6 -0.000046487 0.000020925 0.000029595 35 6 -0.000016791 0.000053953 -0.000001349 36 1 0.000015817 -0.000024213 -0.000007378 37 1 0.000005965 -0.000003942 -0.000002298 38 1 -0.000004380 -0.000003632 0.000001659 39 1 0.000001980 0.000009000 -0.000016479 40 1 0.000024290 -0.000023231 -0.000136246 41 1 0.000038380 0.000017357 0.000020700 42 1 -0.000057580 -0.000029073 0.000030532 43 6 -0.000006468 -0.000066755 -0.000016195 44 6 -0.000030255 0.000066141 0.000050221 45 6 0.000012220 -0.000023824 -0.000025930 46 6 0.000007139 0.000009736 0.000008899 47 6 -0.000004871 -0.000004641 0.000009360 48 6 0.000006875 0.000002878 0.000007484 49 6 0.000009213 -0.000002041 -0.000023699 50 1 0.000017740 -0.000006551 -0.000017413 51 1 0.000004696 -0.000003011 0.000002253 52 1 0.000004096 -0.000003933 0.000003455 53 1 -0.000001719 0.000007412 0.000000032 54 1 0.000001854 0.000003911 0.000002474 55 8 0.000037029 0.000044092 -0.000042448 56 1 0.000002784 0.000048994 -0.000006140 57 8 0.000033383 0.000081136 0.000016800 58 1 0.000005660 0.000070855 -0.000055466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180890 RMS 0.000036192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280755 RMS 0.000044385 Search for a local minimum. Step number 17 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= 1.08D-05 DEPred=-1.90D-05 R=-5.67D-01 Trust test=-5.67D-01 RLast= 1.60D-01 DXMaxT set to 3.76D-01 ITU= -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00048 0.00199 0.00351 0.00354 0.00406 Eigenvalues --- 0.00649 0.00740 0.00815 0.00905 0.01417 Eigenvalues --- 0.01496 0.01649 0.01727 0.01808 0.02011 Eigenvalues --- 0.02172 0.02222 0.02248 0.02268 0.02274 Eigenvalues --- 0.02277 0.02281 0.02286 0.02288 0.02293 Eigenvalues --- 0.02296 0.02298 0.02298 0.02299 0.02300 Eigenvalues --- 0.02303 0.02304 0.02306 0.02307 0.02308 Eigenvalues --- 0.02311 0.02315 0.02327 0.02366 0.02910 Eigenvalues --- 0.03437 0.04082 0.04625 0.05161 0.05405 Eigenvalues --- 0.05518 0.05531 0.05538 0.05661 0.05686 Eigenvalues --- 0.05705 0.05812 0.05996 0.06316 0.06614 Eigenvalues --- 0.07156 0.07297 0.10784 0.14218 0.15083 Eigenvalues --- 0.15279 0.15455 0.15868 0.15980 0.15982 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16011 0.16012 0.16023 0.16036 0.16038 Eigenvalues --- 0.16147 0.19058 0.19994 0.21783 0.21994 Eigenvalues --- 0.21996 0.22004 0.22008 0.22031 0.22166 Eigenvalues --- 0.22512 0.23319 0.23468 0.23630 0.24430 Eigenvalues --- 0.24719 0.24862 0.25010 0.26076 0.26222 Eigenvalues --- 0.27463 0.28567 0.29273 0.29456 0.29704 Eigenvalues --- 0.30775 0.32397 0.32868 0.33726 0.34071 Eigenvalues --- 0.34388 0.34892 0.35019 0.35054 0.35071 Eigenvalues --- 0.35145 0.35172 0.35186 0.35204 0.35244 Eigenvalues --- 0.35555 0.35861 0.35893 0.35918 0.35962 Eigenvalues --- 0.35969 0.35981 0.35997 0.36005 0.36007 Eigenvalues --- 0.36011 0.36019 0.36027 0.36053 0.36253 Eigenvalues --- 0.36395 0.36800 0.37282 0.40556 0.43504 Eigenvalues --- 0.43542 0.43573 0.43599 0.43655 0.43874 Eigenvalues --- 0.45711 0.47314 0.47606 0.47700 0.47948 Eigenvalues --- 0.47987 0.48151 0.48303 0.48365 0.48435 Eigenvalues --- 0.48545 0.48556 0.50766 0.56023 0.58530 Eigenvalues --- 0.69597 0.91301 0.94992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.55626858D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36023 0.55645 0.00000 0.08332 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08144391 RMS(Int)= 0.00300305 Iteration 2 RMS(Cart)= 0.00526409 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00002220 RMS(Int)= 0.00001420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90441 -0.00002 -0.00005 0.00063 0.00058 2.90499 R2 2.90253 -0.00004 0.00009 -0.00115 -0.00106 2.90147 R3 2.89860 -0.00001 -0.00008 0.00027 0.00020 2.89879 R4 2.80752 0.00002 0.00020 0.00046 0.00066 2.80818 R5 2.06399 -0.00000 0.00000 0.00016 0.00016 2.06416 R6 2.05859 0.00001 -0.00001 0.00021 0.00020 2.05879 R7 2.06420 -0.00001 -0.00005 0.00034 0.00029 2.06449 R8 2.06371 -0.00003 -0.00000 0.00001 0.00001 2.06372 R9 2.05811 0.00000 -0.00013 0.00052 0.00039 2.05850 R10 2.06384 -0.00001 -0.00004 0.00024 0.00021 2.06405 R11 2.06460 0.00000 -0.00006 0.00029 0.00022 2.06483 R12 2.06136 0.00000 0.00001 0.00001 0.00002 2.06138 R13 2.06513 -0.00001 -0.00003 0.00025 0.00022 2.06535 R14 2.53444 -0.00004 0.00063 -0.00020 0.00043 2.53487 R15 1.92383 -0.00000 -0.00001 0.00135 0.00134 1.92517 R16 2.93712 0.00003 -0.00088 0.00359 0.00271 2.93983 R17 2.32934 0.00006 -0.00029 -0.00021 -0.00050 2.32884 R18 2.89330 -0.00001 -0.00076 0.00305 0.00228 2.89558 R19 2.81137 0.00009 0.00076 -0.00250 -0.00175 2.80963 R20 2.05676 0.00004 0.00014 -0.00138 -0.00124 2.05552 R21 2.63418 -0.00000 -0.00036 0.00185 0.00150 2.63568 R22 2.64153 -0.00000 0.00001 0.00025 0.00026 2.64179 R23 2.63299 0.00000 0.00003 -0.00033 -0.00030 2.63269 R24 2.04464 -0.00001 -0.00001 -0.00003 -0.00004 2.04460 R25 2.62646 -0.00002 -0.00010 0.00072 0.00062 2.62708 R26 2.04760 -0.00000 -0.00003 0.00014 0.00011 2.04771 R27 2.63202 -0.00002 0.00009 -0.00022 -0.00014 2.63189 R28 2.04725 -0.00000 -0.00001 0.00012 0.00011 2.04736 R29 2.62615 0.00000 -0.00012 0.00043 0.00031 2.62647 R30 2.04768 -0.00000 -0.00002 0.00010 0.00008 2.04776 R31 2.04741 -0.00001 -0.00007 0.00083 0.00076 2.04817 R32 2.79903 -0.00012 -0.00084 -0.00099 -0.00184 2.79720 R33 2.57151 0.00001 -0.00013 0.00322 0.00310 2.57461 R34 2.86744 0.00000 -0.00008 0.00186 0.00177 2.86921 R35 2.05718 -0.00004 0.00056 -0.00054 0.00002 2.05720 R36 2.05946 0.00003 0.00011 -0.00076 -0.00065 2.05881 R37 2.63695 -0.00008 -0.00012 -0.00227 -0.00238 2.63456 R38 2.63745 0.00002 -0.00009 0.00179 0.00170 2.63914 R39 2.62941 0.00002 0.00009 0.00166 0.00175 2.63116 R40 2.04580 -0.00009 0.00003 -0.00011 -0.00008 2.04572 R41 2.63125 -0.00004 -0.00014 -0.00103 -0.00117 2.63008 R42 2.04779 -0.00000 -0.00002 0.00028 0.00026 2.04805 R43 2.62960 -0.00001 0.00012 0.00130 0.00142 2.63102 R44 2.04737 -0.00001 -0.00001 0.00005 0.00004 2.04740 R45 2.63024 -0.00003 -0.00013 -0.00093 -0.00106 2.62918 R46 2.04769 -0.00000 -0.00001 0.00019 0.00017 2.04786 R47 2.04942 -0.00001 0.00001 0.00073 0.00074 2.05016 R48 2.84028 -0.00002 0.00048 -0.00442 -0.00394 2.83634 R49 2.33686 -0.00004 -0.00041 0.00199 0.00158 2.33844 R50 2.63851 0.00002 -0.00043 0.00170 0.00127 2.63979 R51 2.63751 -0.00001 0.00010 0.00007 0.00016 2.63767 R52 2.62632 -0.00001 0.00006 -0.00024 -0.00018 2.62614 R53 2.04661 0.00000 -0.00000 -0.00008 -0.00009 2.04652 R54 2.63183 -0.00001 -0.00005 0.00031 0.00025 2.63208 R55 2.04704 -0.00000 -0.00001 0.00001 -0.00000 2.04704 R56 2.62985 -0.00001 -0.00001 0.00052 0.00051 2.63035 R57 2.04718 -0.00000 -0.00001 0.00013 0.00012 2.04730 R58 2.62945 -0.00002 0.00000 -0.00032 -0.00032 2.62913 R59 2.04703 -0.00000 -0.00000 -0.00002 -0.00003 2.04700 R60 2.04705 -0.00002 0.00003 -0.00063 -0.00059 2.04646 A1 1.93064 -0.00001 0.00003 -0.00115 -0.00112 1.92952 A2 1.91463 0.00002 0.00026 -0.00128 -0.00102 1.91361 A3 1.92545 -0.00002 -0.00020 0.00106 0.00086 1.92630 A4 1.91380 -0.00002 -0.00019 0.00132 0.00113 1.91492 A5 1.92645 0.00004 0.00020 -0.00022 -0.00002 1.92643 A6 1.85128 -0.00000 -0.00010 0.00034 0.00024 1.85151 A7 1.91578 -0.00001 0.00028 -0.00072 -0.00044 1.91534 A8 1.93774 0.00001 -0.00014 0.00091 0.00077 1.93851 A9 1.93112 -0.00001 0.00007 -0.00026 -0.00019 1.93093 A10 1.89357 0.00000 -0.00025 0.00075 0.00050 1.89407 A11 1.88639 0.00000 -0.00009 0.00019 0.00010 1.88650 A12 1.89808 0.00001 0.00012 -0.00087 -0.00075 1.89733 A13 1.93121 -0.00002 0.00006 0.00138 0.00143 1.93265 A14 1.93966 0.00001 0.00038 -0.00087 -0.00049 1.93917 A15 1.91334 0.00001 -0.00033 0.00057 0.00024 1.91358 A16 1.89842 0.00002 -0.00022 0.00120 0.00098 1.89940 A17 1.88616 -0.00001 -0.00025 -0.00132 -0.00157 1.88459 A18 1.89385 -0.00000 0.00035 -0.00102 -0.00066 1.89318 A19 1.93838 -0.00000 -0.00013 0.00070 0.00057 1.93895 A20 1.91765 -0.00000 0.00016 -0.00082 -0.00066 1.91700 A21 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-0.00168 D120 2.12559 -0.00004 -0.00399 0.05445 0.05047 2.17606 D121 -1.12306 -0.00004 -0.00342 0.05446 0.05104 -1.07202 D122 -1.02590 0.00002 -0.00376 0.05123 0.04747 -0.97843 D123 2.00863 0.00002 -0.00319 0.05124 0.04805 2.05668 D124 3.06157 0.00001 -0.00007 0.00328 0.00320 3.06477 D125 -0.08386 -0.00000 -0.00082 0.00696 0.00613 -0.07773 D126 0.02487 0.00001 -0.00046 0.00248 0.00203 0.02690 D127 -3.12056 -0.00000 -0.00121 0.00617 0.00496 -3.11560 D128 -3.04119 0.00000 -0.00053 0.00000 -0.00053 -3.04172 D129 0.07724 -0.00000 0.00062 -0.01035 -0.00974 0.06749 D130 -0.00755 -0.00000 0.00016 -0.00048 -0.00032 -0.00787 D131 3.11088 -0.00000 0.00131 -0.01084 -0.00953 3.10135 D132 -0.02229 -0.00001 0.00027 -0.00118 -0.00090 -0.02320 D133 3.12639 -0.00001 -0.00010 -0.00002 -0.00011 3.12628 D134 3.12316 0.00000 0.00103 -0.00487 -0.00385 3.11931 D135 -0.01134 0.00000 0.00066 -0.00371 -0.00305 -0.01440 D136 0.00226 0.00000 0.00020 -0.00214 -0.00193 0.00033 D137 -3.13312 0.00000 -0.00003 -0.00080 -0.00083 -3.13395 D138 3.13673 0.00000 0.00058 -0.00331 -0.00273 3.13400 D139 0.00135 0.00000 0.00034 -0.00197 -0.00163 -0.00028 D140 0.01506 0.00000 -0.00049 0.00413 0.00363 0.01869 D141 -3.12480 0.00000 -0.00062 0.00505 0.00443 -3.12038 D142 -3.13275 0.00000 -0.00026 0.00279 0.00253 -3.13022 D143 0.01058 0.00000 -0.00039 0.00372 0.00333 0.01391 D144 -0.01237 -0.00000 0.00031 -0.00281 -0.00250 -0.01487 D145 -3.13099 0.00000 -0.00083 0.00744 0.00661 -3.12438 D146 3.12750 -0.00000 0.00043 -0.00373 -0.00329 3.12421 D147 0.00888 0.00000 -0.00070 0.00652 0.00582 0.01470 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.409608 0.001800 NO RMS Displacement 0.082677 0.001200 NO Predicted change in Energy=-4.260120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334102 2.734002 1.123626 2 6 0 -3.859568 2.778179 0.938815 3 1 0 -4.262596 3.676703 1.411417 4 1 0 -4.125816 2.793617 -0.117505 5 1 0 -4.329280 1.909452 1.405934 6 6 0 -1.678042 3.967582 0.486999 7 1 0 -0.600347 3.966780 0.663643 8 1 0 -1.858230 3.997434 -0.586889 9 1 0 -2.092068 4.874734 0.932713 10 6 0 -1.997169 2.682530 2.619255 11 1 0 -0.916806 2.642838 2.777829 12 1 0 -2.381381 3.574383 3.116142 13 1 0 -2.449854 1.808388 3.094079 14 7 0 -1.777382 1.489161 0.533116 15 6 0 -1.853752 1.111257 -0.751678 16 6 0 -1.256509 -0.277970 -1.117089 17 6 0 -2.205422 -1.446064 -0.829000 18 6 0 -3.484531 -1.261981 -0.304317 19 6 0 -4.345795 -2.343533 -0.132952 20 6 0 -3.942108 -3.626506 -0.484577 21 6 0 -2.670819 -3.819135 -1.019764 22 6 0 -1.815319 -2.737790 -1.194517 23 1 0 -0.835222 -2.904988 -1.625994 24 1 0 -2.345097 -4.811792 -1.307484 25 1 0 -4.611348 -4.467552 -0.348383 26 1 0 -5.333354 -2.177834 0.281131 27 1 0 -3.824025 -0.274946 -0.019478 28 7 0 0.136453 -0.537798 -0.666876 29 6 0 1.219879 -0.383116 -1.663517 30 6 0 2.205326 0.745146 -1.416099 31 6 0 1.842967 1.938774 -0.793521 32 6 0 2.765475 2.971865 -0.650918 33 6 0 4.063545 2.825954 -1.131309 34 6 0 4.433747 1.637064 -1.754142 35 6 0 3.511102 0.604745 -1.891131 36 1 0 3.810918 -0.320962 -2.370906 37 1 0 5.443578 1.508300 -2.125667 38 1 0 4.781343 3.629476 -1.017473 39 1 0 2.467691 3.892748 -0.163189 40 1 0 0.838788 2.066211 -0.409728 41 1 0 1.768709 -1.316993 -1.771987 42 1 0 0.730826 -0.211470 -2.621809 43 6 0 0.389505 -0.898784 0.622254 44 6 0 1.739427 -1.442058 0.990146 45 6 0 2.448453 -0.812637 2.016051 46 6 0 3.660101 -1.334594 2.452768 47 6 0 4.160102 -2.505157 1.887276 48 6 0 3.443612 -3.150640 0.883561 49 6 0 2.241571 -2.617418 0.429228 50 1 0 1.685473 -3.137497 -0.340857 51 1 0 3.817834 -4.071877 0.453836 52 1 0 5.101155 -2.916436 2.232231 53 1 0 4.210018 -0.831908 3.239104 54 1 0 2.047861 0.085966 2.468672 55 8 0 -0.471762 -0.804781 1.505802 56 1 0 -1.185160 -0.213852 -2.200585 57 8 0 -2.373063 1.773097 -1.652241 58 1 0 -1.398576 0.786729 1.166334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1888252 0.1351098 0.1010397 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.3035230557 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.31D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.001812 0.001304 -0.002798 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46240428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3057 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2971 2398. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99639558 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000004605 -0.000270194 -0.000082975 2 6 -0.000188008 -0.000077139 0.000000153 3 1 -0.000091705 0.000016209 -0.000018144 4 1 0.000086625 -0.000036612 -0.000075731 5 1 0.000151546 0.000025495 0.000022449 6 6 0.000212501 0.000314166 0.000055823 7 1 -0.000225735 0.000050428 -0.000067158 8 1 0.000117568 -0.000104806 -0.000105802 9 1 -0.000010878 -0.000070676 -0.000041656 10 6 -0.000044409 0.000025425 -0.000004284 11 1 -0.000039017 0.000006030 0.000095709 12 1 0.000031032 -0.000024333 -0.000053468 13 1 0.000056373 0.000061228 -0.000000482 14 7 -0.000118683 -0.000304431 -0.000147677 15 6 -0.000293343 -0.000084902 -0.000099079 16 6 0.000358545 -0.001004160 0.000592814 17 6 0.000141691 -0.000058757 0.000609988 18 6 -0.000153216 0.000252437 -0.000455134 19 6 -0.000145006 -0.000214144 -0.000118413 20 6 0.000123955 0.000129463 0.000137283 21 6 0.000166415 -0.000075336 -0.000070518 22 6 -0.000145000 0.000322102 -0.000067633 23 1 0.000320974 -0.000177291 0.000048886 24 1 0.000004926 -0.000022904 0.000072812 25 1 0.000041730 0.000016552 -0.000038228 26 1 -0.000057645 0.000010283 -0.000016629 27 1 -0.000010572 0.000169339 -0.000154234 28 7 0.000453983 0.000386760 -0.001192233 29 6 0.000484317 -0.000020435 0.000443055 30 6 -0.000406460 0.000058184 -0.000197563 31 6 0.000030005 0.000021645 0.000195656 32 6 0.000078812 -0.000047344 -0.000106963 33 6 -0.000094763 -0.000048498 0.000108589 34 6 0.000021970 -0.000168881 -0.000061305 35 6 0.000085607 0.000185592 -0.000054852 36 1 0.000151993 -0.000094235 0.000029610 37 1 0.000032610 0.000002550 0.000062349 38 1 -0.000037493 -0.000000680 0.000026414 39 1 -0.000068536 -0.000053780 -0.000024063 40 1 0.000060391 0.000003206 0.000063660 41 1 0.000074075 -0.000492218 -0.000049721 42 1 -0.000234296 -0.000044703 0.000438820 43 6 -0.000609401 -0.000854079 0.001620373 44 6 0.000972198 0.000332375 -0.000838829 45 6 -0.000237833 -0.000043630 -0.000272358 46 6 -0.000034880 0.000070992 0.000092835 47 6 -0.000143903 0.000006320 0.000110397 48 6 0.000236095 0.000071956 -0.000155997 49 6 -0.000049122 -0.000521382 0.000281960 50 1 -0.000078729 0.000314768 0.000111257 51 1 0.000024139 0.000046310 -0.000009524 52 1 0.000026007 -0.000062512 0.000049787 53 1 -0.000028343 0.000027727 -0.000032499 54 1 -0.000019200 0.000141563 -0.000100403 55 8 -0.000588487 0.000773662 -0.000486669 56 1 -0.000159978 0.000560706 -0.000145569 57 8 -0.000417168 0.000291517 -0.000172131 58 1 0.000181125 0.000283070 0.000247245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620373 RMS 0.000291217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079069 RMS 0.000217442 Search for a local minimum. Step number 18 out of a maximum of 319 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 13 14 15 16 17 18 DE= 4.17D-05 DEPred=-4.26D-05 R=-9.80D-01 Trust test=-9.80D-01 RLast= 3.68D-01 DXMaxT set to 1.88D-01 ITU= -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00118 0.00217 0.00341 0.00353 0.00406 Eigenvalues --- 0.00554 0.00719 0.00814 0.00908 0.01432 Eigenvalues --- 0.01496 0.01655 0.01723 0.01819 0.02009 Eigenvalues --- 0.02171 0.02236 0.02260 0.02269 0.02275 Eigenvalues --- 0.02277 0.02286 0.02287 0.02293 0.02296 Eigenvalues --- 0.02296 0.02298 0.02299 0.02299 0.02300 Eigenvalues --- 0.02303 0.02305 0.02306 0.02307 0.02308 Eigenvalues --- 0.02311 0.02317 0.02326 0.02394 0.02980 Eigenvalues --- 0.03421 0.04133 0.04633 0.05202 0.05401 Eigenvalues --- 0.05521 0.05532 0.05539 0.05666 0.05689 Eigenvalues --- 0.05705 0.05837 0.06025 0.06298 0.06623 Eigenvalues --- 0.07216 0.07417 0.10950 0.14226 0.15066 Eigenvalues --- 0.15282 0.15595 0.15915 0.15975 0.15985 Eigenvalues --- 0.15991 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16004 Eigenvalues --- 0.16010 0.16016 0.16028 0.16035 0.16067 Eigenvalues --- 0.16132 0.19013 0.21414 0.21846 0.21993 Eigenvalues --- 0.21996 0.22004 0.22016 0.22132 0.22173 Eigenvalues --- 0.22534 0.23339 0.23477 0.23629 0.24437 Eigenvalues --- 0.24707 0.24857 0.25251 0.26166 0.26320 Eigenvalues --- 0.27929 0.28557 0.29296 0.29458 0.29705 Eigenvalues --- 0.30745 0.32367 0.32906 0.33727 0.34080 Eigenvalues --- 0.34387 0.34894 0.35026 0.35054 0.35071 Eigenvalues --- 0.35146 0.35172 0.35187 0.35205 0.35246 Eigenvalues --- 0.35555 0.35865 0.35902 0.35918 0.35962 Eigenvalues --- 0.35969 0.35981 0.35997 0.36005 0.36008 Eigenvalues --- 0.36011 0.36019 0.36027 0.36063 0.36255 Eigenvalues --- 0.36408 0.36832 0.37368 0.40619 0.43506 Eigenvalues --- 0.43542 0.43571 0.43600 0.43645 0.43955 Eigenvalues --- 0.45699 0.47347 0.47607 0.47698 0.47948 Eigenvalues --- 0.48014 0.48155 0.48316 0.48364 0.48435 Eigenvalues --- 0.48545 0.48555 0.50640 0.56208 0.58536 Eigenvalues --- 0.69553 0.91564 0.95148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.49576640D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35638 0.30522 0.33840 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04158743 RMS(Int)= 0.00072146 Iteration 2 RMS(Cart)= 0.00122927 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90499 -0.00004 -0.00039 0.00000 -0.00039 2.90460 R2 2.90147 0.00021 0.00072 0.00000 0.00072 2.90219 R3 2.89879 -0.00006 -0.00016 0.00000 -0.00016 2.89863 R4 2.80818 -0.00007 -0.00029 0.00000 -0.00029 2.80789 R5 2.06416 -0.00009 -0.00009 0.00000 -0.00009 2.06407 R6 2.05879 -0.00011 -0.00014 0.00000 -0.00014 2.05865 R7 2.06449 -0.00008 -0.00021 0.00000 -0.00021 2.06428 R8 2.06372 0.00005 0.00001 0.00000 0.00001 2.06373 R9 2.05850 -0.00019 -0.00031 0.00000 -0.00031 2.05819 R10 2.06405 -0.00003 -0.00014 0.00000 -0.00014 2.06391 R11 2.06483 -0.00009 -0.00017 0.00000 -0.00017 2.06466 R12 2.06138 0.00001 -0.00000 0.00000 -0.00000 2.06137 R13 2.06535 -0.00008 -0.00015 0.00000 -0.00015 2.06520 R14 2.53487 0.00022 0.00012 0.00000 0.00012 2.53499 R15 1.92517 -0.00039 -0.00078 0.00000 -0.00078 1.92439 R16 2.93983 -0.00072 -0.00218 0.00000 -0.00218 2.93765 R17 2.32884 0.00006 0.00016 0.00000 0.00016 2.32899 R18 2.89558 -0.00047 -0.00191 0.00000 -0.00191 2.89367 R19 2.80963 -0.00003 0.00156 0.00000 0.00156 2.81118 R20 2.05552 0.00049 0.00082 0.00000 0.00082 2.05633 R21 2.63568 -0.00070 -0.00113 0.00000 -0.00113 2.63455 R22 2.64179 -0.00028 -0.00018 0.00000 -0.00018 2.64161 R23 2.63269 0.00008 0.00019 0.00000 0.00019 2.63288 R24 2.04460 -0.00006 0.00003 0.00000 0.00003 2.04463 R25 2.62708 -0.00025 -0.00042 0.00000 -0.00042 2.62666 R26 2.04771 -0.00004 -0.00008 0.00000 -0.00008 2.04763 R27 2.63189 -0.00006 0.00014 0.00000 0.00014 2.63203 R28 2.04736 -0.00005 -0.00007 0.00000 -0.00007 2.04729 R29 2.62647 -0.00005 -0.00025 0.00000 -0.00025 2.62621 R30 2.04776 -0.00004 -0.00006 0.00000 -0.00006 2.04770 R31 2.04817 -0.00024 -0.00052 0.00000 -0.00052 2.04765 R32 2.79720 -0.00102 0.00074 0.00000 0.00074 2.79794 R33 2.57461 -0.00063 -0.00198 0.00000 -0.00198 2.57263 R34 2.86921 -0.00019 -0.00113 0.00000 -0.00113 2.86808 R35 2.05720 0.00005 0.00034 0.00000 0.00034 2.05754 R36 2.05881 0.00040 0.00043 0.00000 0.00043 2.05924 R37 2.63456 0.00013 0.00147 0.00000 0.00147 2.63603 R38 2.63914 -0.00008 -0.00112 0.00000 -0.00112 2.63802 R39 2.63116 -0.00013 -0.00103 0.00000 -0.00103 2.63012 R40 2.04572 0.00006 0.00010 0.00000 0.00010 2.04582 R41 2.63008 -0.00012 0.00067 0.00000 0.00067 2.63075 R42 2.04805 -0.00007 -0.00017 0.00000 -0.00017 2.04788 R43 2.63102 -0.00006 -0.00081 0.00000 -0.00081 2.63021 R44 2.04740 -0.00004 -0.00003 0.00000 -0.00003 2.04738 R45 2.62918 -0.00011 0.00060 0.00000 0.00060 2.62978 R46 2.04786 -0.00005 -0.00011 0.00000 -0.00011 2.04775 R47 2.05016 -0.00015 -0.00044 0.00000 -0.00044 2.04972 R48 2.83634 0.00071 0.00271 0.00000 0.00271 2.83905 R49 2.33844 -0.00108 -0.00120 0.00000 -0.00120 2.33724 R50 2.63979 -0.00005 -0.00106 0.00000 -0.00106 2.63873 R51 2.63767 -0.00008 -0.00004 0.00000 -0.00004 2.63764 R52 2.62614 -0.00010 0.00015 0.00000 0.00016 2.62630 R53 2.04652 -0.00007 0.00006 0.00000 0.00006 2.04657 R54 2.63208 -0.00010 -0.00019 0.00000 -0.00019 2.63190 R55 2.04704 -0.00001 -0.00000 0.00000 -0.00000 2.04704 R56 2.63035 -0.00025 -0.00030 0.00000 -0.00030 2.63005 R57 2.04730 -0.00005 -0.00008 0.00000 -0.00008 2.04723 R58 2.62913 0.00003 0.00021 0.00000 0.00021 2.62934 R59 2.04700 -0.00002 0.00001 0.00000 0.00001 2.04702 R60 2.04646 0.00014 0.00039 0.00000 0.00039 2.04685 A1 1.92952 0.00011 0.00075 0.00000 0.00075 1.93027 A2 1.91361 -0.00001 0.00075 0.00000 0.00075 1.91436 A3 1.92630 0.00006 -0.00060 0.00000 -0.00060 1.92570 A4 1.91492 -0.00006 -0.00078 0.00000 -0.00078 1.91414 A5 1.92643 -0.00009 0.00008 0.00000 0.00008 1.92651 A6 1.85151 -0.00001 -0.00024 0.00000 -0.00024 1.85128 A7 1.91534 0.00001 0.00044 0.00000 0.00044 1.91578 A8 1.93851 -0.00004 -0.00052 0.00000 -0.00052 1.93799 A9 1.93093 0.00005 0.00015 0.00000 0.00015 1.93108 A10 1.89407 -0.00001 -0.00046 0.00000 -0.00046 1.89361 A11 1.88650 -0.00005 -0.00012 0.00000 -0.00011 1.88638 A12 1.89733 0.00004 0.00050 0.00000 0.00050 1.89783 A13 1.93265 -0.00010 -0.00083 0.00000 -0.00083 1.93182 A14 1.93917 0.00004 0.00053 0.00000 0.00053 1.93971 A15 1.91358 -0.00005 -0.00033 0.00000 -0.00033 1.91325 A16 1.89940 -0.00004 -0.00078 0.00000 -0.00078 1.89862 A17 1.88459 0.00012 0.00085 0.00000 0.00085 1.88544 A18 1.89318 0.00004 0.00060 0.00000 0.00060 1.89378 A19 1.93895 -0.00009 -0.00042 0.00000 -0.00042 1.93853 A20 1.91700 0.00010 0.00050 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-0.97843 -0.00002 -0.03214 0.00000 -0.03214 -1.01057 D123 2.05668 0.00000 -0.03196 0.00000 -0.03196 2.02472 D124 3.06477 -0.00006 -0.00195 0.00000 -0.00195 3.06282 D125 -0.07773 -0.00011 -0.00416 0.00000 -0.00416 -0.08189 D126 0.02690 -0.00002 -0.00165 0.00000 -0.00165 0.02525 D127 -3.11560 -0.00007 -0.00386 0.00000 -0.00386 -3.11946 D128 -3.04172 -0.00008 -0.00010 0.00000 -0.00010 -3.04183 D129 0.06749 0.00010 0.00624 0.00000 0.00624 0.07373 D130 -0.00787 0.00001 0.00038 0.00000 0.00038 -0.00749 D131 3.10135 0.00019 0.00672 0.00000 0.00672 3.10806 D132 -0.02320 -0.00001 0.00083 0.00000 0.00083 -0.02237 D133 3.12628 -0.00001 0.00004 0.00000 0.00004 3.12633 D134 3.11931 0.00004 0.00304 0.00000 0.00304 3.12235 D135 -0.01440 0.00004 0.00226 0.00000 0.00226 -0.01214 D136 0.00033 0.00005 0.00128 0.00000 0.00128 0.00161 D137 -3.13395 0.00002 0.00043 0.00000 0.00043 -3.13352 D138 3.13400 0.00005 0.00207 0.00000 0.00207 3.13607 D139 -0.00028 0.00002 0.00122 0.00000 0.00122 0.00095 D140 0.01869 -0.00006 -0.00255 0.00000 -0.00255 0.01614 D141 -3.12038 -0.00009 -0.00311 0.00000 -0.00311 -3.12348 D142 -3.13022 -0.00003 -0.00170 0.00000 -0.00170 -3.13192 D143 0.01391 -0.00005 -0.00226 0.00000 -0.00226 0.01165 D144 -0.01487 0.00003 0.00172 0.00000 0.00172 -0.01316 D145 -3.12438 -0.00014 -0.00456 0.00000 -0.00455 -3.12893 D146 3.12421 0.00006 0.00227 0.00000 0.00227 3.12647 D147 0.01470 -0.00012 -0.00400 0.00000 -0.00400 0.01070 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.226883 0.001800 NO RMS Displacement 0.041662 0.001200 NO Predicted change in Energy=-7.287562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316305 2.740491 1.126303 2 6 0 -3.841037 2.808591 0.944420 3 1 0 -4.228393 3.717366 1.410369 4 1 0 -4.108792 2.820482 -0.111487 5 1 0 -4.324178 1.951669 1.419325 6 6 0 -1.641055 3.963965 0.489315 7 1 0 -0.561343 3.936386 0.650865 8 1 0 -1.834435 4.006078 -0.581699 9 1 0 -2.028192 4.876607 0.947628 10 6 0 -1.976309 2.682828 2.620925 11 1 0 -0.896214 2.628159 2.776220 12 1 0 -2.346792 3.579151 3.120188 13 1 0 -2.439459 1.814436 3.096023 14 7 0 -1.781125 1.487224 0.534086 15 6 0 -1.855398 1.113110 -0.752005 16 6 0 -1.268043 -0.279511 -1.115601 17 6 0 -2.219666 -1.442842 -0.822598 18 6 0 -3.500270 -1.251091 -0.305957 19 6 0 -4.364481 -2.329291 -0.127629 20 6 0 -3.961260 -3.616119 -0.464519 21 6 0 -2.687401 -3.816624 -0.990825 22 6 0 -1.829305 -2.738672 -1.172610 23 1 0 -0.846032 -2.910946 -1.594057 24 1 0 -2.362343 -4.813007 -1.266031 25 1 0 -4.632304 -4.454746 -0.322694 26 1 0 -5.353805 -2.157917 0.279764 27 1 0 -3.837946 -0.260095 -0.032892 28 7 0 0.126310 -0.538743 -0.666636 29 6 0 1.206822 -0.395718 -1.668746 30 6 0 2.200611 0.725237 -1.425182 31 6 0 1.824608 1.950744 -0.875116 32 6 0 2.754009 2.976315 -0.728390 33 6 0 4.073038 2.791934 -1.133612 34 6 0 4.456664 1.572388 -1.683866 35 6 0 3.526361 0.547016 -1.824421 36 1 0 3.836261 -0.403234 -2.245710 37 1 0 5.482210 1.414480 -1.996214 38 1 0 4.796250 3.590237 -1.017472 39 1 0 2.445812 3.921577 -0.297255 40 1 0 0.803835 2.108631 -0.550894 41 1 0 1.746898 -1.335327 -1.773388 42 1 0 0.714039 -0.223824 -2.625340 43 6 0 0.380794 -0.899932 0.621047 44 6 0 1.737152 -1.432371 0.986950 45 6 0 2.464527 -0.779688 1.984315 46 6 0 3.680488 -1.296468 2.415428 47 6 0 4.166573 -2.483418 1.872664 48 6 0 3.432754 -3.150156 0.895946 49 6 0 2.225384 -2.623594 0.447681 50 1 0 1.657119 -3.157269 -0.304301 51 1 0 3.797764 -4.082401 0.482323 52 1 0 5.110822 -2.890181 2.214094 53 1 0 4.245238 -0.776279 3.179552 54 1 0 2.077150 0.133734 2.418467 55 8 0 -0.480048 -0.814018 1.504948 56 1 0 -1.196448 -0.218073 -2.199669 57 8 0 -2.362700 1.781464 -1.654712 58 1 0 -1.406559 0.782625 1.166749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1900102 0.1352161 0.1010564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.2725736390 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.70D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.002555 -0.000828 0.001833 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46193328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3442 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1803. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3244 1655. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.99646208 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000013114 -0.000067791 -0.000025347 2 6 -0.000071301 -0.000018364 0.000000415 3 1 -0.000032634 0.000004750 -0.000020125 4 1 0.000017785 0.000006642 -0.000017478 5 1 0.000051051 0.000009989 0.000001182 6 6 0.000070650 0.000084831 0.000021497 7 1 -0.000048337 0.000000196 0.000000369 8 1 0.000029511 -0.000041336 -0.000027930 9 1 -0.000007577 -0.000014957 -0.000015277 10 6 -0.000020900 -0.000002788 0.000002381 11 1 -0.000006210 0.000004763 0.000032227 12 1 0.000010667 0.000000976 -0.000019621 13 1 0.000022296 0.000019751 0.000004028 14 7 -0.000060710 -0.000076038 -0.000018858 15 6 -0.000038742 -0.000108931 -0.000061922 16 6 0.000223519 -0.000353096 0.000095631 17 6 0.000034152 -0.000073129 0.000139947 18 6 -0.000058307 0.000091562 -0.000111167 19 6 -0.000058303 -0.000067739 -0.000032672 20 6 0.000030893 0.000038882 0.000031100 21 6 0.000073921 -0.000040795 0.000001082 22 6 -0.000024137 0.000133340 -0.000032288 23 1 0.000050560 -0.000071123 0.000020489 24 1 0.000004786 -0.000005179 0.000021330 25 1 0.000019927 0.000003833 -0.000013647 26 1 -0.000021432 -0.000000810 -0.000007723 27 1 -0.000014733 0.000038026 -0.000047633 28 7 -0.000018891 0.000178930 -0.000292850 29 6 0.000242699 -0.000043695 0.000137177 30 6 -0.000034515 -0.000071776 -0.000036750 31 6 -0.000080792 0.000004169 0.000059893 32 6 0.000031702 -0.000007819 -0.000056175 33 6 -0.000041640 -0.000005953 0.000067099 34 6 -0.000008265 -0.000057456 -0.000009935 35 6 0.000001285 0.000115101 -0.000017735 36 1 0.000064567 -0.000042791 0.000010267 37 1 0.000011179 0.000002686 0.000021344 38 1 -0.000014518 -0.000008507 0.000007509 39 1 -0.000021580 -0.000018772 -0.000002020 40 1 0.000017667 -0.000008703 -0.000056084 41 1 0.000068157 -0.000133599 -0.000003934 42 1 -0.000137121 -0.000031469 0.000167897 43 6 -0.000194167 -0.000285502 0.000454832 44 6 0.000162463 0.000164243 -0.000184024 45 6 -0.000022802 -0.000060515 -0.000125630 46 6 0.000006769 0.000033078 0.000046971 47 6 -0.000065629 -0.000002859 0.000043533 48 6 0.000092407 0.000019661 -0.000053536 49 6 0.000024063 -0.000169426 0.000048302 50 1 -0.000002727 0.000093704 0.000026051 51 1 0.000008984 0.000012786 -0.000002485 52 1 0.000007084 -0.000022418 0.000020173 53 1 -0.000009434 0.000010005 -0.000010397 54 1 -0.000007648 0.000041452 -0.000021731 55 8 -0.000137808 0.000267887 -0.000164470 56 1 -0.000040267 0.000228915 -0.000043857 57 8 -0.000118133 0.000131757 -0.000037681 58 1 0.000053631 0.000171423 0.000088259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454832 RMS 0.000090407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420265 RMS 0.000064092 Search for a local minimum. Step number 19 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -6.65D-05 DEPred=-7.29D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.1624D-01 5.9337D-01 Trust test= 9.13D-01 RLast= 1.98D-01 DXMaxT set to 3.16D-01 ITU= 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00140 0.00219 0.00349 0.00353 0.00406 Eigenvalues --- 0.00619 0.00714 0.00814 0.00915 0.01428 Eigenvalues --- 0.01495 0.01648 0.01713 0.01817 0.02009 Eigenvalues --- 0.02158 0.02218 0.02261 0.02269 0.02275 Eigenvalues --- 0.02276 0.02285 0.02288 0.02293 0.02296 Eigenvalues --- 0.02297 0.02298 0.02299 0.02300 0.02302 Eigenvalues --- 0.02303 0.02305 0.02306 0.02308 0.02309 Eigenvalues --- 0.02312 0.02318 0.02331 0.02349 0.02959 Eigenvalues --- 0.03426 0.04244 0.04629 0.05204 0.05403 Eigenvalues --- 0.05524 0.05535 0.05544 0.05640 0.05687 Eigenvalues --- 0.05708 0.05728 0.06045 0.06255 0.06614 Eigenvalues --- 0.07037 0.07518 0.10833 0.14319 0.14845 Eigenvalues --- 0.15275 0.15610 0.15927 0.15980 0.15984 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16017 0.16027 0.16045 0.16084 Eigenvalues --- 0.16098 0.19079 0.21588 0.21832 0.21993 Eigenvalues --- 0.21996 0.22005 0.22015 0.22092 0.22254 Eigenvalues --- 0.22548 0.23348 0.23465 0.23629 0.24472 Eigenvalues --- 0.24657 0.24748 0.25320 0.25743 0.26284 Eigenvalues --- 0.28015 0.28450 0.29301 0.29410 0.29700 Eigenvalues --- 0.30707 0.32483 0.32906 0.33742 0.34079 Eigenvalues --- 0.34434 0.34898 0.35025 0.35054 0.35071 Eigenvalues --- 0.35131 0.35174 0.35187 0.35206 0.35248 Eigenvalues --- 0.35478 0.35839 0.35891 0.35917 0.35962 Eigenvalues --- 0.35968 0.35981 0.35996 0.36005 0.36008 Eigenvalues --- 0.36011 0.36019 0.36025 0.36059 0.36208 Eigenvalues --- 0.36429 0.36882 0.37457 0.38017 0.43489 Eigenvalues --- 0.43543 0.43558 0.43603 0.43624 0.43992 Eigenvalues --- 0.44894 0.47293 0.47605 0.47631 0.47942 Eigenvalues --- 0.47988 0.48094 0.48332 0.48349 0.48434 Eigenvalues --- 0.48446 0.48553 0.48657 0.54787 0.58550 Eigenvalues --- 0.70442 0.90688 0.95087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.00708304D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.09965 0.61247 0.72726 0.67704 -0.71643 RFO-DIIS coefs: 0.62957 0.15530 0.02207 -0.12499 0.11737 Iteration 1 RMS(Cart)= 0.03803460 RMS(Int)= 0.00055667 Iteration 2 RMS(Cart)= 0.00097637 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90460 -0.00003 -0.00029 0.00014 -0.00015 2.90445 R2 2.90219 0.00004 0.00006 0.00014 0.00020 2.90239 R3 2.89863 -0.00002 0.00004 -0.00007 -0.00003 2.89860 R4 2.80789 -0.00003 -0.00053 0.00012 -0.00041 2.80748 R5 2.06407 -0.00004 -0.00012 0.00002 -0.00009 2.06397 R6 2.05865 -0.00002 -0.00002 -0.00005 -0.00006 2.05859 R7 2.06428 -0.00003 -0.00008 -0.00000 -0.00008 2.06420 R8 2.06373 -0.00001 -0.00007 0.00007 0.00000 2.06373 R9 2.05819 -0.00006 -0.00001 -0.00005 -0.00006 2.05813 R10 2.06391 -0.00001 -0.00007 0.00001 -0.00005 2.06386 R11 2.06466 -0.00003 -0.00005 0.00002 -0.00003 2.06463 R12 2.06137 0.00000 -0.00003 0.00002 -0.00001 2.06137 R13 2.06520 -0.00003 -0.00008 0.00001 -0.00007 2.06512 R14 2.53499 -0.00003 -0.00077 0.00015 -0.00062 2.53437 R15 1.92439 -0.00018 -0.00050 -0.00005 -0.00055 1.92384 R16 2.93765 -0.00017 -0.00009 -0.00011 -0.00020 2.93745 R17 2.32899 0.00006 0.00027 0.00015 0.00042 2.32941 R18 2.89367 -0.00008 0.00010 -0.00038 -0.00028 2.89339 R19 2.81118 -0.00008 -0.00050 0.00035 -0.00016 2.81103 R20 2.05633 0.00019 0.00049 -0.00000 0.00049 2.05682 R21 2.63455 -0.00019 -0.00000 -0.00023 -0.00023 2.63431 R22 2.64161 -0.00006 -0.00012 -0.00002 -0.00015 2.64146 R23 2.63288 0.00003 -0.00000 0.00007 0.00007 2.63295 R24 2.04463 -0.00003 -0.00006 0.00005 -0.00000 2.04463 R25 2.62666 -0.00010 -0.00020 0.00004 -0.00016 2.62650 R26 2.04763 -0.00001 -0.00003 0.00001 -0.00002 2.04760 R27 2.63203 -0.00004 -0.00019 0.00010 -0.00009 2.63194 R28 2.04729 -0.00002 -0.00006 0.00001 -0.00004 2.04725 R29 2.62621 -0.00001 -0.00000 0.00003 0.00003 2.62624 R30 2.04770 -0.00001 -0.00004 0.00003 -0.00002 2.04768 R31 2.04765 -0.00007 -0.00023 -0.00002 -0.00026 2.04739 R32 2.79794 -0.00042 0.00063 -0.00005 0.00058 2.79852 R33 2.57263 -0.00018 -0.00078 0.00008 -0.00070 2.57193 R34 2.86808 -0.00009 -0.00060 0.00017 -0.00043 2.86765 R35 2.05754 -0.00003 -0.00049 -0.00002 -0.00051 2.05704 R36 2.05924 0.00017 0.00028 -0.00002 0.00026 2.05950 R37 2.63603 -0.00006 0.00049 0.00009 0.00058 2.63661 R38 2.63802 -0.00000 -0.00040 0.00010 -0.00030 2.63772 R39 2.63012 -0.00004 -0.00059 0.00010 -0.00048 2.62964 R40 2.04582 -0.00003 -0.00011 0.00001 -0.00011 2.04571 R41 2.63075 -0.00006 0.00029 -0.00004 0.00025 2.63100 R42 2.04788 -0.00002 -0.00006 -0.00000 -0.00007 2.04781 R43 2.63021 -0.00003 -0.00052 0.00008 -0.00044 2.62977 R44 2.04738 -0.00002 -0.00005 0.00002 -0.00002 2.04735 R45 2.62978 -0.00005 0.00028 -0.00002 0.00026 2.63004 R46 2.04775 -0.00002 -0.00007 0.00001 -0.00005 2.04770 R47 2.04972 -0.00006 -0.00027 0.00001 -0.00026 2.04946 R48 2.83905 0.00020 0.00066 0.00027 0.00094 2.83999 R49 2.33724 -0.00034 -0.00019 -0.00012 -0.00031 2.33693 R50 2.63873 0.00004 0.00003 0.00003 0.00005 2.63878 R51 2.63764 -0.00006 -0.00021 0.00008 -0.00013 2.63751 R52 2.62630 -0.00005 -0.00007 -0.00003 -0.00010 2.62620 R53 2.04657 -0.00002 -0.00002 -0.00000 -0.00003 2.04655 R54 2.63190 -0.00003 -0.00009 0.00006 -0.00003 2.63186 R55 2.04704 -0.00000 -0.00002 0.00002 0.00000 2.04704 R56 2.63005 -0.00010 -0.00023 -0.00001 -0.00024 2.62981 R57 2.04723 -0.00002 -0.00006 0.00002 -0.00005 2.04718 R58 2.62934 0.00000 0.00000 0.00005 0.00006 2.62939 R59 2.04702 -0.00001 -0.00001 0.00001 0.00000 2.04702 R60 2.04685 0.00002 0.00005 0.00006 0.00012 2.04697 A1 1.93027 0.00002 0.00014 0.00032 0.00046 1.93073 A2 1.91436 0.00001 0.00015 0.00002 0.00017 1.91454 A3 1.92570 -0.00001 -0.00045 0.00046 0.00001 1.92571 A4 1.91414 -0.00003 -0.00005 -0.00033 -0.00038 1.91376 A5 1.92651 0.00001 -0.00005 -0.00015 -0.00020 1.92631 A6 1.85128 0.00000 0.00027 -0.00035 -0.00008 1.85119 A7 1.91578 -0.00001 -0.00023 0.00002 -0.00020 1.91557 A8 1.93799 -0.00002 -0.00010 -0.00002 -0.00012 1.93787 A9 1.93108 0.00001 -0.00006 0.00011 0.00006 1.93114 A10 1.89361 0.00001 0.00012 -0.00009 0.00003 1.89364 A11 1.88638 -0.00001 0.00009 -0.00014 -0.00004 1.88634 A12 1.89783 0.00002 0.00018 0.00011 0.00029 1.89812 A13 1.93182 -0.00003 -0.00052 -0.00026 -0.00078 1.93103 A14 1.93971 -0.00000 -0.00030 0.00016 -0.00015 1.93956 A15 1.91325 -0.00001 0.00031 -0.00005 0.00027 1.91351 A16 1.89862 0.00000 0.00002 -0.00002 0.00000 1.89862 A17 1.88544 0.00003 0.00060 0.00009 0.00069 1.88613 A18 1.89378 0.00001 -0.00008 0.00009 0.00000 1.89379 A19 1.93853 -0.00003 -0.00006 -0.00009 -0.00015 1.93839 A20 1.91750 0.00003 0.00008 -0.00003 0.00006 1.91756 A21 1.93857 0.00001 0.00001 0.00015 0.00016 1.93872 A22 1.88790 -0.00001 -0.00019 -0.00005 -0.00024 1.88766 A23 1.89379 0.00001 0.00007 0.00002 0.00008 1.89387 A24 1.88600 -0.00001 0.00009 -0.00001 0.00008 1.88608 A25 2.21105 0.00018 0.00053 0.00077 0.00144 2.21249 A26 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3.06177 D125 -0.08189 -0.00004 -0.00139 -0.00043 -0.00183 -0.08372 D126 0.02525 0.00000 0.00063 -0.00042 0.00021 0.02545 D127 -3.11946 -0.00001 0.00000 -0.00058 -0.00057 -3.12003 D128 -3.04183 -0.00000 0.00080 0.00009 0.00088 -3.04094 D129 0.07373 0.00005 0.00267 0.00057 0.00324 0.07697 D130 -0.00749 -0.00000 -0.00063 0.00031 -0.00031 -0.00781 D131 3.10806 0.00005 0.00125 0.00079 0.00204 3.11011 D132 -0.02237 -0.00001 -0.00058 0.00017 -0.00042 -0.02278 D133 3.12633 -0.00001 -0.00022 -0.00005 -0.00026 3.12606 D134 3.12235 0.00001 0.00005 0.00032 0.00037 3.12272 D135 -0.01214 0.00001 0.00041 0.00011 0.00052 -0.01162 D136 0.00161 0.00002 0.00052 0.00021 0.00072 0.00233 D137 -3.13352 0.00001 0.00054 0.00000 0.00054 -3.13297 D138 3.13607 0.00001 0.00015 0.00042 0.00057 3.13664 D139 0.00095 0.00001 0.00018 0.00022 0.00039 0.00134 D140 0.01614 -0.00002 -0.00051 -0.00032 -0.00083 0.01531 D141 -3.12348 -0.00002 -0.00068 -0.00030 -0.00098 -3.12446 D142 -3.13192 -0.00001 -0.00054 -0.00011 -0.00065 -3.13257 D143 0.01165 -0.00002 -0.00071 -0.00009 -0.00080 0.01085 D144 -0.01316 0.00001 0.00057 0.00006 0.00063 -0.01253 D145 -3.12893 -0.00004 -0.00129 -0.00042 -0.00171 -3.13064 D146 3.12647 0.00002 0.00074 0.00004 0.00077 3.12725 D147 0.01070 -0.00003 -0.00112 -0.00044 -0.00156 0.00913 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.211053 0.001800 NO RMS Displacement 0.038223 0.001200 NO Predicted change in Energy=-2.566323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303931 2.731357 1.150732 2 6 0 -3.824871 2.826864 0.950986 3 1 0 -4.202707 3.736707 1.422519 4 1 0 -4.079099 2.855186 -0.107914 5 1 0 -4.328010 1.972982 1.410243 6 6 0 -1.600153 3.951022 0.537505 7 1 0 -0.522475 3.898856 0.706412 8 1 0 -1.784567 4.013019 -0.534092 9 1 0 -1.972744 4.864119 1.006772 10 6 0 -1.983372 2.649907 2.648521 11 1 0 -0.906317 2.575308 2.816040 12 1 0 -2.344725 3.546320 3.154263 13 1 0 -2.466678 1.783827 3.107398 14 7 0 -1.782061 1.476892 0.549783 15 6 0 -1.844886 1.118436 -0.741027 16 6 0 -1.266411 -0.275435 -1.113508 17 6 0 -2.223163 -1.436249 -0.828111 18 6 0 -3.508095 -1.239713 -0.324516 19 6 0 -4.377410 -2.314905 -0.152663 20 6 0 -3.974852 -3.603441 -0.483410 21 6 0 -2.696571 -3.808628 -0.996907 22 6 0 -1.833343 -2.733709 -1.172331 23 1 0 -0.846400 -2.909914 -1.583092 24 1 0 -2.371974 -4.806525 -1.267097 25 1 0 -4.649593 -4.439847 -0.346264 26 1 0 -5.370137 -2.139886 0.244744 27 1 0 -3.844973 -0.247087 -0.056432 28 7 0 0.127132 -0.542754 -0.667049 29 6 0 1.207385 -0.401124 -1.670094 30 6 0 2.193814 0.727840 -1.435169 31 6 0 1.797314 1.974717 -0.950649 32 6 0 2.721161 3.005283 -0.806298 33 6 0 4.055473 2.805076 -1.149711 34 6 0 4.459513 1.565238 -1.635661 35 6 0 3.534217 0.534772 -1.773344 36 1 0 3.859680 -0.431470 -2.143008 37 1 0 5.496603 1.395640 -1.899970 38 1 0 4.774364 3.607586 -1.035880 39 1 0 2.396887 3.966931 -0.426313 40 1 0 0.764112 2.146622 -0.677069 41 1 0 1.753435 -1.338215 -1.762837 42 1 0 0.713492 -0.243428 -2.628715 43 6 0 0.380501 -0.909736 0.618823 44 6 0 1.738054 -1.440547 0.984697 45 6 0 2.466294 -0.786342 1.980471 46 6 0 3.682312 -1.302785 2.411659 47 6 0 4.167473 -2.491084 1.871065 48 6 0 3.433069 -3.159048 0.895810 49 6 0 2.225494 -2.632938 0.447474 50 1 0 1.657400 -3.166762 -0.304619 51 1 0 3.797783 -4.091868 0.483220 52 1 0 5.111548 -2.897766 2.212991 53 1 0 4.247890 -0.781362 3.174329 54 1 0 2.080099 0.128365 2.412938 55 8 0 -0.481327 -0.830249 1.502134 56 1 0 -1.194156 -0.206469 -2.197339 57 8 0 -2.333854 1.802274 -1.642555 58 1 0 -1.412904 0.764979 1.176942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1897464 0.1353563 0.1011532 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.4369421600 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.65D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001423 -0.000140 0.000703 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46075683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2984 2392. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 3222 1399. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99644241 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007593 -0.000046904 -0.000006963 2 6 -0.000026358 0.000025986 -0.000026015 3 1 0.000002505 0.000005726 -0.000003235 4 1 -0.000001610 -0.000000075 0.000000436 5 1 0.000008654 0.000006506 -0.000006820 6 6 -0.000008001 0.000001481 0.000025914 7 1 0.000026763 -0.000015415 0.000041435 8 1 -0.000004603 0.000010519 -0.000003341 9 1 -0.000004588 0.000006474 -0.000011529 10 6 0.000006300 -0.000014193 0.000002788 11 1 0.000001939 0.000003853 0.000006321 12 1 0.000001048 -0.000001364 0.000000081 13 1 0.000002282 0.000010774 0.000001207 14 7 -0.000035443 0.000013249 0.000086351 15 6 -0.000067537 0.000033361 0.000018940 16 6 0.000000413 -0.000095333 0.000110258 17 6 0.000053322 -0.000013263 0.000007757 18 6 -0.000012712 0.000020619 -0.000010832 19 6 -0.000022978 -0.000015040 -0.000003734 20 6 0.000020636 0.000002906 0.000012612 21 6 0.000012146 0.000004833 -0.000012549 22 6 -0.000026957 0.000009988 -0.000005061 23 1 0.000008818 -0.000011860 0.000000824 24 1 0.000001553 -0.000003757 0.000003423 25 1 0.000001738 0.000000173 -0.000004534 26 1 -0.000001696 0.000001035 -0.000002908 27 1 -0.000004612 0.000002745 -0.000008658 28 7 0.000019385 0.000116794 -0.000043898 29 6 0.000041549 -0.000014933 0.000044989 30 6 0.000004448 -0.000099247 -0.000056874 31 6 -0.000018695 -0.000020998 0.000028219 32 6 -0.000011032 -0.000000680 0.000000006 33 6 -0.000001317 0.000026143 0.000012279 34 6 -0.000016947 0.000007217 0.000010872 35 6 0.000002184 -0.000004354 -0.000005405 36 1 0.000013919 -0.000012152 0.000001348 37 1 0.000005815 -0.000000232 0.000002274 38 1 -0.000002935 -0.000005270 -0.000005118 39 1 -0.000005199 0.000000800 -0.000016114 40 1 0.000021953 -0.000048652 -0.000125308 41 1 0.000011180 0.000017793 0.000009593 42 1 -0.000050033 -0.000003851 0.000030565 43 6 -0.000049452 -0.000098201 0.000065351 44 6 0.000093901 0.000048934 -0.000053461 45 6 -0.000031514 0.000035327 0.000017476 46 6 -0.000003228 0.000002898 -0.000015757 47 6 0.000003347 0.000000915 0.000002955 48 6 0.000007368 -0.000002444 0.000001263 49 6 -0.000013899 -0.000031229 0.000010215 50 1 0.000006029 -0.000000589 -0.000005770 51 1 0.000004141 -0.000000679 0.000002019 52 1 0.000007165 -0.000004810 0.000002890 53 1 -0.000001959 0.000003560 0.000000383 54 1 0.000013238 0.000009156 0.000007052 55 8 -0.000025580 0.000075979 -0.000050486 56 1 -0.000009347 0.000036903 -0.000027459 57 8 0.000023075 -0.000003865 0.000002590 58 1 0.000023822 0.000026743 -0.000058857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125308 RMS 0.000030565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249534 RMS 0.000041570 Search for a local minimum. Step number 20 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= 1.97D-05 DEPred=-2.57D-05 R=-7.67D-01 Trust test=-7.67D-01 RLast= 1.46D-01 DXMaxT set to 1.58D-01 ITU= -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00105 0.00163 0.00347 0.00353 0.00405 Eigenvalues --- 0.00643 0.00703 0.00806 0.00955 0.01400 Eigenvalues --- 0.01511 0.01646 0.01702 0.01829 0.01946 Eigenvalues --- 0.02156 0.02215 0.02245 0.02269 0.02275 Eigenvalues --- 0.02278 0.02282 0.02285 0.02292 0.02294 Eigenvalues --- 0.02296 0.02297 0.02299 0.02300 0.02301 Eigenvalues --- 0.02303 0.02305 0.02305 0.02307 0.02310 Eigenvalues --- 0.02311 0.02315 0.02324 0.02340 0.03061 Eigenvalues --- 0.03469 0.04022 0.04626 0.05227 0.05393 Eigenvalues --- 0.05517 0.05532 0.05540 0.05665 0.05684 Eigenvalues --- 0.05711 0.05826 0.06033 0.06275 0.06616 Eigenvalues --- 0.06924 0.07398 0.10787 0.14219 0.14741 Eigenvalues --- 0.15262 0.15561 0.15906 0.15951 0.15987 Eigenvalues --- 0.15989 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16005 Eigenvalues --- 0.16012 0.16017 0.16027 0.16044 0.16055 Eigenvalues --- 0.16123 0.19299 0.21399 0.21778 0.21994 Eigenvalues --- 0.21996 0.22000 0.22014 0.22063 0.22265 Eigenvalues --- 0.22579 0.23360 0.23447 0.23624 0.24242 Eigenvalues --- 0.24583 0.24865 0.25320 0.25696 0.26370 Eigenvalues --- 0.28337 0.28425 0.29328 0.29431 0.29707 Eigenvalues --- 0.30648 0.32439 0.32888 0.33699 0.34025 Eigenvalues --- 0.34399 0.34890 0.35029 0.35055 0.35072 Eigenvalues --- 0.35132 0.35179 0.35194 0.35205 0.35251 Eigenvalues --- 0.35445 0.35812 0.35878 0.35918 0.35962 Eigenvalues --- 0.35968 0.35981 0.35996 0.36004 0.36008 Eigenvalues --- 0.36011 0.36020 0.36026 0.36045 0.36195 Eigenvalues --- 0.36368 0.36873 0.37377 0.38310 0.43493 Eigenvalues --- 0.43545 0.43560 0.43589 0.43622 0.43925 Eigenvalues --- 0.44836 0.47309 0.47548 0.47624 0.47933 Eigenvalues --- 0.47957 0.48051 0.48270 0.48362 0.48434 Eigenvalues --- 0.48443 0.48549 0.48641 0.54872 0.58578 Eigenvalues --- 0.72150 0.90399 0.94666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.96738086D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29991 0.31549 0.00000 0.00000 0.38460 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03953884 RMS(Int)= 0.00069369 Iteration 2 RMS(Cart)= 0.00118530 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90445 -0.00005 0.00002 -0.00006 -0.00005 2.90441 R2 2.90239 0.00000 0.00004 -0.00010 -0.00007 2.90233 R3 2.89860 0.00001 -0.00003 0.00002 -0.00001 2.89859 R4 2.80748 0.00002 0.00030 -0.00004 0.00026 2.80774 R5 2.06397 0.00000 0.00005 -0.00006 -0.00001 2.06397 R6 2.05859 -0.00000 0.00001 -0.00000 0.00000 2.05859 R7 2.06420 -0.00001 0.00000 -0.00002 -0.00002 2.06418 R8 2.06373 -0.00004 0.00001 -0.00004 -0.00004 2.06370 R9 2.05813 0.00001 -0.00006 -0.00001 -0.00006 2.05807 R10 2.06386 -0.00001 0.00000 -0.00001 -0.00001 2.06385 R11 2.06463 -0.00000 -0.00003 -0.00001 -0.00004 2.06459 R12 2.06137 0.00000 0.00001 0.00000 0.00001 2.06138 R13 2.06512 -0.00001 0.00001 -0.00003 -0.00002 2.06511 R14 2.53437 -0.00001 0.00067 -0.00014 0.00053 2.53490 R15 1.92384 0.00002 0.00026 -0.00007 0.00019 1.92403 R16 2.93745 0.00001 -0.00056 0.00022 -0.00034 2.93711 R17 2.32941 -0.00000 -0.00035 0.00003 -0.00032 2.32909 R18 2.89339 -0.00003 -0.00045 0.00015 -0.00029 2.89310 R19 2.81103 0.00012 0.00067 -0.00068 -0.00001 2.81101 R20 2.05682 0.00003 -0.00016 0.00026 0.00011 2.05693 R21 2.63431 -0.00003 -0.00017 0.00003 -0.00013 2.63418 R22 2.64146 0.00001 0.00006 -0.00004 0.00002 2.64148 R23 2.63295 0.00001 -0.00001 -0.00001 -0.00002 2.63293 R24 2.04463 -0.00001 0.00001 -0.00007 -0.00006 2.04457 R25 2.62650 -0.00002 0.00001 -0.00005 -0.00004 2.62646 R26 2.04760 -0.00000 -0.00001 -0.00001 -0.00002 2.04759 R27 2.63194 0.00000 0.00012 -0.00012 -0.00000 2.63194 R28 2.04725 -0.00000 0.00002 -0.00003 -0.00001 2.04723 R29 2.62624 -0.00001 -0.00010 0.00006 -0.00005 2.62619 R30 2.04768 -0.00000 -0.00000 -0.00001 -0.00002 2.04767 R31 2.04739 -0.00001 0.00005 -0.00000 0.00005 2.04745 R32 2.79852 -0.00011 -0.00049 -0.00136 -0.00186 2.79666 R33 2.57193 -0.00003 0.00007 0.00041 0.00049 2.57242 R34 2.86765 -0.00003 0.00006 0.00013 0.00019 2.86784 R35 2.05704 -0.00002 0.00062 -0.00021 0.00040 2.05744 R36 2.05950 0.00004 -0.00008 0.00029 0.00020 2.05970 R37 2.63661 -0.00004 -0.00013 -0.00071 -0.00084 2.63577 R38 2.63772 -0.00000 -0.00004 0.00044 0.00040 2.63812 R39 2.62964 0.00001 0.00017 0.00033 0.00050 2.63014 R40 2.04571 -0.00007 0.00012 -0.00020 -0.00008 2.04563 R41 2.63100 -0.00001 -0.00007 -0.00041 -0.00049 2.63051 R42 2.04781 -0.00001 0.00001 0.00000 0.00001 2.04782 R43 2.62977 -0.00002 0.00019 0.00024 0.00044 2.63021 R44 2.04735 -0.00000 0.00001 -0.00004 -0.00003 2.04733 R45 2.63004 -0.00001 -0.00010 -0.00037 -0.00047 2.62957 R46 2.04770 -0.00000 0.00001 -0.00001 0.00000 2.04770 R47 2.04946 -0.00001 0.00010 0.00001 0.00011 2.04957 R48 2.83999 0.00003 0.00001 -0.00037 -0.00036 2.83963 R49 2.33693 -0.00009 -0.00013 -0.00001 -0.00014 2.33679 R50 2.63878 -0.00003 -0.00039 0.00041 0.00002 2.63880 R51 2.63751 0.00000 0.00012 -0.00008 0.00004 2.63754 R52 2.62620 0.00001 0.00012 -0.00019 -0.00007 2.62613 R53 2.04655 0.00001 0.00003 -0.00007 -0.00004 2.04651 R54 2.63186 -0.00001 -0.00003 0.00004 0.00001 2.63187 R55 2.04704 -0.00000 -0.00000 -0.00002 -0.00002 2.04702 R56 2.62981 -0.00000 0.00012 -0.00012 0.00000 2.62981 R57 2.04718 -0.00000 0.00002 -0.00003 -0.00001 2.04717 R58 2.62939 -0.00001 0.00000 -0.00008 -0.00008 2.62931 R59 2.04702 -0.00000 -0.00000 -0.00003 -0.00003 2.04699 R60 2.04697 -0.00001 0.00001 -0.00010 -0.00009 2.04688 A1 1.93073 -0.00002 -0.00015 -0.00010 -0.00025 1.93048 A2 1.91454 0.00002 0.00009 -0.00013 -0.00004 1.91450 A3 1.92571 -0.00003 -0.00016 0.00013 -0.00004 1.92567 A4 1.91376 -0.00001 0.00007 0.00001 0.00008 1.91384 A5 1.92631 0.00004 0.00020 0.00001 0.00020 1.92651 A6 1.85119 0.00000 -0.00004 0.00009 0.00005 1.85125 A7 1.91557 -0.00001 0.00032 -0.00034 -0.00002 1.91555 A8 1.93787 0.00001 -0.00004 0.00010 0.00006 1.93793 A9 1.93114 -0.00001 0.00001 0.00004 0.00006 1.93119 A10 1.89364 0.00000 -0.00019 0.00013 -0.00007 1.89357 A11 1.88634 0.00001 -0.00002 -0.00010 -0.00012 1.88621 A12 1.89812 0.00001 -0.00008 0.00016 0.00008 1.89820 A13 1.93103 0.00001 0.00042 -0.00003 0.00039 1.93142 A14 1.93956 0.00001 0.00033 -0.00020 0.00014 1.93969 A15 1.91351 0.00000 -0.00035 0.00019 -0.00016 1.91335 A16 1.89862 -0.00000 -0.00025 0.00023 -0.00002 1.89860 A17 1.88613 -0.00002 -0.00039 -0.00012 -0.00051 1.88562 A18 1.89379 -0.00000 0.00022 -0.00007 0.00015 1.89394 A19 1.93839 -0.00000 -0.00001 -0.00005 -0.00006 1.93833 A20 1.91756 0.00001 0.00011 -0.00006 0.00005 1.91761 A21 1.93872 -0.00000 -0.00010 0.00014 0.00004 1.93876 A22 1.88766 -0.00000 0.00020 -0.00017 0.00003 1.88769 A23 1.89387 0.00000 -0.00008 0.00008 0.00000 1.89387 A24 1.88608 -0.00000 -0.00012 0.00006 -0.00006 1.88602 A25 2.21249 -0.00002 -0.00041 -0.00004 -0.00045 2.21204 A26 2.05857 -0.00001 -0.00080 0.00036 -0.00044 2.05813 A27 2.00756 0.00002 0.00023 -0.00043 -0.00019 2.00736 A28 2.04078 0.00006 -0.00045 0.00010 -0.00035 2.04043 A29 2.18246 -0.00006 0.00002 0.00010 0.00013 2.18258 A30 2.05989 -0.00000 0.00042 -0.00019 0.00023 2.06012 A31 1.98518 -0.00010 -0.00080 0.00017 -0.00063 1.98456 A32 2.02401 0.00025 -0.00004 0.00136 0.00132 2.02533 A33 1.77879 -0.00004 0.00101 -0.00076 0.00025 1.77904 A34 1.97491 -0.00012 0.00005 -0.00043 -0.00038 1.97453 A35 1.84952 0.00006 -0.00016 -0.00003 -0.00019 1.84933 A36 1.82148 -0.00005 0.00015 -0.00058 -0.00044 1.82104 A37 2.13699 0.00001 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3.13783 0.00001 0.00012 0.00007 0.00018 3.13801 D119 0.00183 -0.00000 -0.00050 0.00024 -0.00025 0.00157 D120 2.13472 -0.00009 -0.00306 0.01229 0.00923 2.14394 D121 -1.11441 -0.00009 -0.00186 0.01125 0.00939 -1.10503 D122 -1.01716 -0.00001 -0.00308 0.01256 0.00947 -1.00769 D123 2.01689 -0.00001 -0.00188 0.01151 0.00963 2.02652 D124 3.06177 0.00000 0.00037 -0.00026 0.00011 3.06188 D125 -0.08372 -0.00000 0.00028 -0.00020 0.00008 -0.08364 D126 0.02545 -0.00000 -0.00068 0.00064 -0.00004 0.02541 D127 -3.12003 -0.00001 -0.00078 0.00071 -0.00007 -3.12011 D128 -3.04094 -0.00000 -0.00088 0.00084 -0.00004 -3.04099 D129 0.07697 -0.00000 -0.00096 0.00043 -0.00053 0.07645 D130 -0.00781 0.00000 0.00039 -0.00026 0.00014 -0.00767 D131 3.11011 0.00000 0.00031 -0.00066 -0.00035 3.10976 D132 -0.02278 -0.00000 0.00060 -0.00064 -0.00004 -0.02282 D133 3.12606 -0.00000 0.00018 -0.00030 -0.00012 3.12594 D134 3.12272 0.00000 0.00070 -0.00070 -0.00001 3.12271 D135 -0.01162 0.00000 0.00027 -0.00037 -0.00009 -0.01171 D136 0.00233 0.00000 -0.00022 0.00024 0.00003 0.00236 D137 -3.13297 0.00000 -0.00034 0.00031 -0.00003 -3.13301 D138 3.13664 0.00000 0.00021 -0.00010 0.00011 3.13675 D139 0.00134 0.00000 0.00008 -0.00003 0.00005 0.00139 D140 0.01531 -0.00000 -0.00008 0.00014 0.00006 0.01537 D141 -3.12446 -0.00000 -0.00011 0.00028 0.00017 -3.12429 D142 -3.13257 -0.00000 0.00005 0.00007 0.00013 -3.13244 D143 0.01085 -0.00000 0.00001 0.00022 0.00023 0.01108 D144 -0.01253 -0.00000 -0.00002 -0.00013 -0.00015 -0.01268 D145 -3.13064 -0.00000 0.00006 0.00027 0.00033 -3.13031 D146 3.12725 -0.00000 0.00002 -0.00027 -0.00025 3.12700 D147 0.00913 -0.00000 0.00010 0.00013 0.00023 0.00937 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.224793 0.001800 NO RMS Displacement 0.039679 0.001200 NO Predicted change in Energy=-2.023329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312232 2.740827 1.127260 2 6 0 -3.835727 2.817363 0.939350 3 1 0 -4.219791 3.727733 1.404789 4 1 0 -4.099093 2.832068 -0.117591 5 1 0 -4.325502 1.962785 1.411554 6 6 0 -1.627684 3.962316 0.496245 7 1 0 -0.548554 3.926637 0.659959 8 1 0 -1.818460 4.009629 -0.574954 9 1 0 -2.009647 4.875763 0.957215 10 6 0 -1.978450 2.677778 2.623041 11 1 0 -0.899319 2.616326 2.782201 12 1 0 -2.345211 3.575281 3.122937 13 1 0 -2.448597 1.811247 3.094541 14 7 0 -1.781274 1.486270 0.534175 15 6 0 -1.852833 1.113945 -0.752541 16 6 0 -1.268243 -0.279806 -1.115047 17 6 0 -2.220940 -1.441939 -0.822374 18 6 0 -3.502702 -1.248066 -0.309941 19 6 0 -4.368243 -2.325173 -0.131254 20 6 0 -3.964922 -3.612980 -0.463816 21 6 0 -2.689728 -3.815569 -0.985949 22 6 0 -1.830366 -2.738734 -1.168281 23 1 0 -0.845945 -2.912917 -1.585970 24 1 0 -2.364655 -4.812886 -1.257663 25 1 0 -4.636736 -4.450862 -0.321465 26 1 0 -5.358601 -2.152192 0.272875 27 1 0 -3.839980 -0.256069 -0.040163 28 7 0 0.125983 -0.539972 -0.666520 29 6 0 1.205669 -0.395383 -1.668303 30 6 0 2.198057 0.726551 -1.424321 31 6 0 1.822444 1.947806 -0.864956 32 6 0 2.750394 2.974511 -0.716907 33 6 0 4.067313 2.795691 -1.130952 34 6 0 4.450697 1.580257 -1.690392 35 6 0 3.522057 0.553647 -1.831796 36 1 0 3.831883 -0.393741 -2.259338 37 1 0 5.474857 1.426663 -2.009275 38 1 0 4.789381 3.594885 -1.014065 39 1 0 2.442575 3.916228 -0.277896 40 1 0 0.803500 2.101246 -0.533263 41 1 0 1.746880 -1.334383 -1.771974 42 1 0 0.712065 -0.225168 -2.625052 43 6 0 0.380858 -0.902068 0.620712 44 6 0 1.737768 -1.434923 0.985227 45 6 0 2.465895 -0.785392 1.984152 46 6 0 3.681419 -1.304239 2.413728 47 6 0 4.166197 -2.490485 1.868290 48 6 0 3.431948 -3.153924 0.889835 49 6 0 2.224948 -2.625232 0.443122 50 1 0 1.656796 -3.155657 -0.311259 51 1 0 3.796303 -4.085236 0.473572 52 1 0 5.109917 -2.899067 2.208917 53 1 0 4.246956 -0.786339 3.178809 54 1 0 2.079813 0.127633 2.420206 55 8 0 -0.479008 -0.815938 1.505205 56 1 0 -1.195520 -0.218235 -2.199348 57 8 0 -2.353807 1.785035 -1.656820 58 1 0 -1.407331 0.781078 1.166241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1899401 0.1353413 0.1010896 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.6313747866 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.65D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000919 0.000007 -0.000414 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46476288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2330. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3842 3666. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2330. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3204 1384. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1267.99646617 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000020561 -0.000039392 -0.000018959 2 6 -0.000019089 0.000011630 -0.000004827 3 1 0.000000650 0.000005705 0.000003679 4 1 -0.000003944 0.000001616 0.000001295 5 1 0.000002858 -0.000000603 -0.000002786 6 6 0.000019006 0.000017310 0.000006197 7 1 -0.000005703 0.000010161 0.000026998 8 1 -0.000007871 0.000006469 -0.000006088 9 1 -0.000004908 -0.000005163 -0.000000524 10 6 0.000006501 -0.000001481 0.000003212 11 1 0.000002800 0.000000071 -0.000001022 12 1 -0.000001165 0.000001777 -0.000000732 13 1 -0.000001843 0.000005186 0.000000708 14 7 -0.000039782 -0.000042157 0.000051779 15 6 0.000031479 0.000055120 -0.000107755 16 6 -0.000000904 0.000025514 0.000101829 17 6 0.000038063 -0.000008059 0.000035869 18 6 -0.000001223 0.000000731 -0.000023773 19 6 -0.000014178 -0.000023377 0.000005643 20 6 0.000020963 -0.000001371 0.000010510 21 6 0.000000841 0.000006926 -0.000022346 22 6 -0.000040892 -0.000007011 -0.000019728 23 1 0.000020171 -0.000011647 -0.000002725 24 1 -0.000004070 -0.000005644 0.000004083 25 1 -0.000000642 -0.000003937 -0.000002985 26 1 -0.000002062 -0.000003905 -0.000000205 27 1 0.000001259 0.000009985 -0.000001405 28 7 0.000015461 -0.000045898 -0.000102257 29 6 0.000020321 0.000021805 0.000060945 30 6 -0.000022066 0.000030488 0.000028476 31 6 -0.000004002 -0.000022493 0.000004900 32 6 0.000005538 0.000022427 -0.000016901 33 6 0.000006588 0.000010112 0.000012752 34 6 -0.000010610 -0.000021238 -0.000010547 35 6 -0.000003043 0.000030242 -0.000000445 36 1 -0.000001300 -0.000003165 0.000006384 37 1 -0.000000411 0.000004749 0.000002510 38 1 -0.000001535 0.000004222 -0.000001067 39 1 -0.000003012 0.000000001 0.000001242 40 1 -0.000001780 -0.000007530 -0.000005580 41 1 0.000010962 -0.000012570 -0.000023004 42 1 -0.000032621 0.000014059 -0.000030004 43 6 -0.000016572 -0.000040059 0.000107142 44 6 0.000070351 0.000004853 -0.000093876 45 6 -0.000010745 0.000004433 0.000006938 46 6 0.000006618 0.000004205 0.000000738 47 6 -0.000014572 0.000010833 -0.000001495 48 6 0.000011003 -0.000008360 -0.000023848 49 6 -0.000006258 -0.000041669 0.000026855 50 1 -0.000003603 0.000008541 0.000005015 51 1 -0.000001138 0.000002261 -0.000003835 52 1 0.000003873 -0.000006022 -0.000001270 53 1 0.000003071 0.000000003 -0.000002427 54 1 0.000009133 0.000009756 0.000003755 55 8 -0.000073014 0.000038378 -0.000019673 56 1 0.000004091 -0.000002593 0.000006251 57 8 -0.000002794 -0.000032661 0.000000846 58 1 0.000025189 0.000018434 0.000025538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107755 RMS 0.000025486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113967 RMS 0.000019419 Search for a local minimum. Step number 21 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.38D-05 DEPred=-2.02D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.6593D-01 4.6918D-01 Trust test= 1.17D+00 RLast= 1.56D-01 DXMaxT set to 2.66D-01 ITU= 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 ITU= 0 Eigenvalues --- 0.00097 0.00160 0.00332 0.00353 0.00405 Eigenvalues --- 0.00632 0.00670 0.00832 0.00888 0.01383 Eigenvalues --- 0.01516 0.01642 0.01717 0.01819 0.01923 Eigenvalues --- 0.02156 0.02210 0.02241 0.02267 0.02275 Eigenvalues --- 0.02277 0.02283 0.02288 0.02292 0.02294 Eigenvalues --- 0.02295 0.02297 0.02299 0.02300 0.02301 Eigenvalues --- 0.02303 0.02304 0.02305 0.02308 0.02309 Eigenvalues --- 0.02312 0.02316 0.02329 0.02341 0.03060 Eigenvalues --- 0.03429 0.04350 0.04617 0.05237 0.05366 Eigenvalues --- 0.05502 0.05534 0.05540 0.05649 0.05685 Eigenvalues --- 0.05709 0.05777 0.06038 0.06281 0.06577 Eigenvalues --- 0.07002 0.07556 0.10936 0.14272 0.14721 Eigenvalues --- 0.15272 0.15563 0.15879 0.15946 0.15984 Eigenvalues --- 0.15990 0.15994 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16001 0.16002 0.16005 Eigenvalues --- 0.16012 0.16016 0.16030 0.16032 0.16067 Eigenvalues --- 0.16113 0.19348 0.21242 0.21766 0.21994 Eigenvalues --- 0.21995 0.22003 0.22016 0.22082 0.22351 Eigenvalues --- 0.22581 0.23345 0.23452 0.23650 0.24237 Eigenvalues --- 0.24529 0.24874 0.25452 0.25660 0.26546 Eigenvalues --- 0.28350 0.29294 0.29341 0.29596 0.29704 Eigenvalues --- 0.31142 0.32342 0.32886 0.33790 0.34061 Eigenvalues --- 0.34540 0.34929 0.35044 0.35059 0.35071 Eigenvalues --- 0.35106 0.35181 0.35196 0.35210 0.35236 Eigenvalues --- 0.35285 0.35852 0.35866 0.35917 0.35962 Eigenvalues --- 0.35967 0.35980 0.35997 0.36003 0.36006 Eigenvalues --- 0.36011 0.36013 0.36022 0.36034 0.36209 Eigenvalues --- 0.36300 0.36868 0.38094 0.40316 0.43498 Eigenvalues --- 0.43541 0.43573 0.43580 0.43642 0.43941 Eigenvalues --- 0.45085 0.47301 0.47491 0.47609 0.47948 Eigenvalues --- 0.48011 0.48141 0.48244 0.48365 0.48435 Eigenvalues --- 0.48475 0.48553 0.48798 0.55097 0.58612 Eigenvalues --- 0.71973 0.90224 0.94523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.09050075D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46126 1.14510 -2.00000 0.65392 -0.12266 RFO-DIIS coefs: 0.73495 0.19790 -0.06606 -0.07804 0.07362 Iteration 1 RMS(Cart)= 0.01909080 RMS(Int)= 0.00014856 Iteration 2 RMS(Cart)= 0.00025501 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90441 -0.00001 0.00001 -0.00013 -0.00011 2.90430 R2 2.90233 0.00002 0.00005 0.00004 0.00009 2.90241 R3 2.89859 0.00001 -0.00004 0.00011 0.00007 2.89866 R4 2.80774 0.00001 -0.00016 -0.00007 -0.00023 2.80751 R5 2.06397 0.00000 -0.00002 0.00001 -0.00000 2.06396 R6 2.05859 0.00000 -0.00002 0.00001 -0.00000 2.05859 R7 2.06418 -0.00000 -0.00002 0.00000 -0.00002 2.06417 R8 2.06370 -0.00002 0.00003 -0.00006 -0.00002 2.06367 R9 2.05807 0.00000 -0.00001 0.00006 0.00005 2.05812 R10 2.06385 -0.00000 -0.00001 -0.00000 -0.00002 2.06383 R11 2.06459 0.00000 0.00001 0.00001 0.00002 2.06461 R12 2.06138 -0.00000 -0.00000 0.00000 -0.00000 2.06138 R13 2.06511 -0.00000 -0.00001 -0.00000 -0.00001 2.06509 R14 2.53490 -0.00000 -0.00025 -0.00005 -0.00030 2.53460 R15 1.92403 -0.00003 -0.00021 0.00003 -0.00018 1.92385 R16 2.93711 0.00001 0.00002 0.00007 0.00009 2.93720 R17 2.32909 -0.00002 0.00021 -0.00003 0.00018 2.32927 R18 2.89310 0.00001 -0.00013 0.00022 0.00009 2.89318 R19 2.81101 0.00007 0.00011 0.00021 0.00031 2.81133 R20 2.05693 -0.00000 0.00007 -0.00001 0.00006 2.05699 R21 2.63418 -0.00001 -0.00007 0.00008 0.00001 2.63419 R22 2.64148 0.00003 -0.00006 0.00009 0.00003 2.64151 R23 2.63293 0.00002 0.00003 0.00004 0.00006 2.63299 R24 2.04457 0.00000 0.00003 -0.00003 0.00001 2.04458 R25 2.62646 -0.00001 -0.00002 -0.00003 -0.00004 2.62641 R26 2.04759 0.00000 -0.00000 0.00001 0.00000 2.04759 R27 2.63194 0.00001 -0.00000 0.00002 0.00001 2.63195 R28 2.04723 0.00000 -0.00000 0.00001 0.00000 2.04723 R29 2.62619 -0.00000 0.00002 -0.00000 0.00001 2.62620 R30 2.04767 0.00000 0.00000 0.00000 0.00001 2.04768 R31 2.04745 -0.00001 -0.00008 -0.00001 -0.00009 2.04735 R32 2.79666 0.00005 0.00070 0.00007 0.00077 2.79743 R33 2.57242 -0.00001 -0.00030 0.00009 -0.00021 2.57221 R34 2.86784 0.00000 -0.00012 0.00004 -0.00008 2.86776 R35 2.05744 0.00001 -0.00022 0.00001 -0.00021 2.05723 R36 2.05970 -0.00000 -0.00003 0.00001 -0.00002 2.05968 R37 2.63577 0.00000 0.00040 -0.00000 0.00040 2.63617 R38 2.63812 0.00001 -0.00019 0.00005 -0.00014 2.63798 R39 2.63014 0.00003 -0.00024 0.00008 -0.00016 2.62998 R40 2.04563 -0.00000 -0.00000 0.00002 0.00001 2.04564 R41 2.63051 -0.00000 0.00018 -0.00002 0.00016 2.63067 R42 2.04782 -0.00000 -0.00002 0.00000 -0.00001 2.04780 R43 2.63021 0.00001 -0.00022 0.00003 -0.00019 2.63002 R44 2.04733 0.00000 0.00000 0.00001 0.00001 2.04734 R45 2.62957 -0.00001 0.00019 -0.00004 0.00015 2.62972 R46 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 R47 2.04957 -0.00000 -0.00009 0.00002 -0.00007 2.04950 R48 2.83963 0.00007 0.00039 0.00010 0.00049 2.84012 R49 2.33679 -0.00007 -0.00008 -0.00003 -0.00010 2.33668 R50 2.63880 -0.00001 -0.00002 -0.00002 -0.00005 2.63875 R51 2.63754 0.00001 -0.00002 0.00001 -0.00000 2.63754 R52 2.62613 0.00001 -0.00001 0.00002 0.00001 2.62615 R53 2.04651 0.00001 -0.00000 -0.00000 -0.00000 2.04651 R54 2.63187 0.00001 -0.00001 0.00002 0.00001 2.63188 R55 2.04702 0.00000 0.00001 0.00001 0.00001 2.04703 R56 2.62981 -0.00001 -0.00007 0.00001 -0.00005 2.62976 R57 2.04717 0.00000 -0.00001 0.00001 0.00000 2.04717 R58 2.62931 0.00002 0.00004 0.00003 0.00006 2.62938 R59 2.04699 0.00000 0.00001 0.00001 0.00002 2.04701 R60 2.04688 0.00001 0.00006 0.00003 0.00009 2.04697 A1 1.93048 -0.00001 0.00028 -0.00019 0.00009 1.93057 A2 1.91450 0.00001 0.00009 0.00009 0.00018 1.91468 A3 1.92567 -0.00002 0.00012 -0.00025 -0.00012 1.92555 A4 1.91384 0.00000 -0.00023 0.00025 0.00002 1.91386 A5 1.92651 0.00002 -0.00013 -0.00023 -0.00036 1.92615 A6 1.85125 0.00000 -0.00015 0.00035 0.00020 1.85144 A7 1.91555 0.00000 -0.00002 -0.00006 -0.00009 1.91547 A8 1.93793 -0.00000 -0.00006 0.00004 -0.00002 1.93791 A9 1.93119 -0.00000 0.00002 -0.00004 -0.00002 1.93118 A10 1.89357 -0.00000 -0.00001 0.00003 0.00003 1.89360 A11 1.88621 0.00000 -0.00000 0.00006 0.00006 1.88627 A12 1.89820 0.00000 0.00007 -0.00003 0.00004 1.89824 A13 1.93142 0.00002 -0.00043 -0.00004 -0.00047 1.93095 A14 1.93969 -0.00000 -0.00000 -0.00003 -0.00003 1.93966 A15 1.91335 -0.00001 0.00008 0.00012 0.00020 1.91355 A16 1.89860 -0.00001 0.00004 -0.00010 -0.00006 1.89855 A17 1.88562 -0.00000 0.00031 0.00008 0.00039 1.88601 A18 1.89394 0.00001 0.00001 -0.00003 -0.00002 1.89392 A19 1.93833 0.00001 -0.00004 0.00003 -0.00001 1.93832 A20 1.91761 0.00000 -0.00002 0.00004 0.00002 1.91763 A21 1.93876 -0.00001 0.00007 -0.00003 0.00004 1.93880 A22 1.88769 -0.00000 -0.00007 -0.00002 -0.00010 1.88759 A23 1.89387 -0.00000 0.00003 -0.00002 0.00001 1.89388 A24 1.88602 0.00000 0.00003 -0.00000 0.00003 1.88605 A25 2.21204 -0.00002 0.00063 -0.00027 0.00041 2.21245 A26 2.05813 -0.00001 0.00003 0.00010 0.00018 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-0.08415 D126 0.02541 0.00000 0.00007 0.00002 0.00009 0.02550 D127 -3.12011 -0.00000 -0.00024 0.00003 -0.00021 -3.12032 D128 -3.04099 0.00001 0.00025 -0.00012 0.00013 -3.04086 D129 0.07645 0.00001 0.00105 -0.00006 0.00099 0.07744 D130 -0.00767 -0.00000 -0.00012 0.00001 -0.00011 -0.00778 D131 3.10976 0.00000 0.00068 0.00007 0.00075 3.11052 D132 -0.02282 -0.00000 -0.00012 0.00001 -0.00011 -0.02293 D133 3.12594 0.00000 -0.00011 0.00003 -0.00008 3.12586 D134 3.12271 0.00000 0.00020 -0.00000 0.00020 3.12291 D135 -0.01171 0.00000 0.00020 0.00001 0.00022 -0.01149 D136 0.00236 0.00000 0.00020 -0.00007 0.00013 0.00249 D137 -3.13301 0.00000 0.00015 0.00001 0.00016 -3.13284 D138 3.13675 -0.00000 0.00020 -0.00008 0.00011 3.13687 D139 0.00139 0.00000 0.00015 -0.00001 0.00014 0.00153 D140 0.01537 0.00000 -0.00025 0.00010 -0.00015 0.01522 D141 -3.12429 -0.00000 -0.00032 -0.00001 -0.00033 -3.12462 D142 -3.13244 -0.00000 -0.00020 0.00002 -0.00018 -3.13262 D143 0.01108 -0.00000 -0.00027 -0.00008 -0.00036 0.01072 D144 -0.01268 0.00000 0.00021 -0.00007 0.00014 -0.01254 D145 -3.13031 -0.00000 -0.00059 -0.00013 -0.00072 -3.13103 D146 3.12700 0.00000 0.00028 0.00003 0.00032 3.12732 D147 0.00937 -0.00000 -0.00052 -0.00002 -0.00054 0.00883 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.108969 0.001800 NO RMS Displacement 0.019109 0.001200 NO Predicted change in Energy=-5.012895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314161 2.733641 1.138448 2 6 0 -3.835604 2.820792 0.939362 3 1 0 -4.217457 3.730935 1.407054 4 1 0 -4.090740 2.843147 -0.119461 5 1 0 -4.334283 1.966651 1.402940 6 6 0 -1.617070 3.954441 0.519841 7 1 0 -0.539153 3.908801 0.688906 8 1 0 -1.801768 4.010813 -0.552012 9 1 0 -1.994430 4.867537 0.985257 10 6 0 -1.992000 2.659538 2.636307 11 1 0 -0.914462 2.590789 2.803152 12 1 0 -2.357171 3.556165 3.138931 13 1 0 -2.470724 1.792967 3.099005 14 7 0 -1.786588 1.479613 0.541538 15 6 0 -1.849614 1.115801 -0.747890 16 6 0 -1.266757 -0.277530 -1.114970 17 6 0 -2.220103 -1.440159 -0.826173 18 6 0 -3.504591 -1.246289 -0.320597 19 6 0 -4.370664 -2.323544 -0.145153 20 6 0 -3.965125 -3.611521 -0.474245 21 6 0 -2.687237 -3.814120 -0.989760 22 6 0 -1.827351 -2.737158 -1.168898 23 1 0 -0.840679 -2.911421 -1.581075 24 1 0 -2.360451 -4.811626 -1.258728 25 1 0 -4.637234 -4.449562 -0.334234 26 1 0 -5.363134 -2.150557 0.253767 27 1 0 -3.843549 -0.254106 -0.053603 28 7 0 0.127424 -0.539344 -0.666707 29 6 0 1.207635 -0.395026 -1.668562 30 6 0 2.196895 0.730452 -1.428487 31 6 0 1.811375 1.963840 -0.902982 32 6 0 2.737715 2.991979 -0.755616 33 6 0 4.063170 2.802667 -1.136728 34 6 0 4.456310 1.575751 -1.663114 35 6 0 3.528991 0.547741 -1.803771 36 1 0 3.846271 -0.408605 -2.204997 37 1 0 5.486807 1.414350 -1.956704 38 1 0 4.783989 3.603083 -1.020447 39 1 0 2.422170 3.943073 -0.343125 40 1 0 0.785401 2.126539 -0.598464 41 1 0 1.751845 -1.332795 -1.766320 42 1 0 0.714380 -0.231453 -2.626634 43 6 0 0.381121 -0.904612 0.619745 44 6 0 1.738554 -1.436323 0.985046 45 6 0 2.467085 -0.785222 1.982620 46 6 0 3.682729 -1.303515 2.412548 47 6 0 4.167188 -2.490757 1.868984 48 6 0 3.432545 -3.155700 0.891885 49 6 0 2.225385 -2.627612 0.444787 50 1 0 1.657179 -3.158851 -0.309050 51 1 0 3.796765 -4.087621 0.476847 52 1 0 5.110934 -2.898910 2.210053 53 1 0 4.248653 -0.784384 3.176518 54 1 0 2.081525 0.128706 2.417236 55 8 0 -0.480177 -0.823063 1.503201 56 1 0 -1.193580 -0.212271 -2.199058 57 8 0 -2.341900 1.794325 -1.651523 58 1 0 -1.414862 0.771282 1.171245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1898581 0.1353203 0.1010893 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.3896787548 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.67D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000657 0.000295 -0.000158 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46311123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1162. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2287 19. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2278 218. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99645915 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000005496 0.000018186 0.000009572 2 6 0.000010439 0.000001133 0.000003442 3 1 0.000003977 0.000000317 0.000008603 4 1 -0.000001322 -0.000003843 -0.000003412 5 1 -0.000003697 -0.000002831 -0.000001145 6 6 0.000008624 -0.000008341 0.000011989 7 1 0.000030156 0.000019246 0.000027507 8 1 -0.000004791 -0.000001332 -0.000008209 9 1 0.000000899 0.000002825 -0.000005818 10 6 -0.000012002 0.000013012 0.000008212 11 1 0.000001878 0.000000825 -0.000002039 12 1 -0.000007004 0.000004643 0.000007373 13 1 -0.000008112 0.000005783 0.000002523 14 7 -0.000019485 -0.000027469 -0.000001387 15 6 -0.000001795 0.000046965 -0.000036104 16 6 -0.000010016 0.000051231 0.000042735 17 6 0.000022808 -0.000000588 -0.000006422 18 6 0.000005532 -0.000004678 0.000007174 19 6 -0.000002959 0.000005617 -0.000001025 20 6 0.000007262 -0.000004751 0.000003100 21 6 -0.000006361 0.000014653 -0.000010207 22 6 -0.000009744 -0.000030640 -0.000001315 23 1 -0.000004716 0.000005203 -0.000010991 24 1 0.000000801 -0.000001603 -0.000002102 25 1 -0.000002545 -0.000001267 -0.000001460 26 1 0.000003252 0.000001744 -0.000001009 27 1 0.000002727 -0.000002484 0.000005408 28 7 0.000027908 0.000025985 0.000029098 29 6 -0.000043986 -0.000010873 -0.000001967 30 6 0.000038444 -0.000062719 -0.000014163 31 6 -0.000009598 -0.000012795 0.000027153 32 6 -0.000001485 -0.000011661 -0.000003140 33 6 -0.000015183 0.000037472 0.000005942 34 6 -0.000003246 0.000013997 0.000000776 35 6 -0.000006214 -0.000010222 0.000000157 36 1 -0.000000678 -0.000002420 0.000000383 37 1 0.000000612 -0.000000486 -0.000002652 38 1 0.000000664 -0.000003733 -0.000002907 39 1 -0.000006028 -0.000003603 0.000006609 40 1 -0.000001410 -0.000053061 -0.000057619 41 1 -0.000021388 0.000044142 -0.000000836 42 1 -0.000003704 -0.000009094 -0.000006442 43 6 -0.000015158 -0.000011661 -0.000019828 44 6 0.000033530 0.000015154 -0.000018949 45 6 -0.000011339 0.000045601 0.000051434 46 6 -0.000000864 -0.000006780 -0.000029597 47 6 0.000015980 -0.000001564 -0.000001852 48 6 -0.000006753 -0.000005274 0.000007432 49 6 -0.000017610 0.000002809 0.000008161 50 1 0.000010097 -0.000022513 -0.000006586 51 1 0.000001722 -0.000003253 0.000001186 52 1 0.000003964 0.000000971 -0.000000186 53 1 0.000001868 -0.000001238 0.000003517 54 1 0.000020091 0.000000321 0.000016828 55 8 -0.000001685 -0.000003874 -0.000007561 56 1 0.000012788 -0.000023018 -0.000006091 57 8 -0.000007972 -0.000032810 0.000006950 58 1 -0.000002665 0.000004645 -0.000030243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062719 RMS 0.000017073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158215 RMS 0.000024453 Search for a local minimum. Step number 22 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 7.02D-06 DEPred=-5.01D-06 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.63D-02 DXMaxT set to 1.33D-01 ITU= -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 ITU= 0 0 Eigenvalues --- 0.00106 0.00177 0.00329 0.00354 0.00407 Eigenvalues --- 0.00592 0.00681 0.00840 0.00900 0.01322 Eigenvalues --- 0.01535 0.01666 0.01723 0.01782 0.01904 Eigenvalues --- 0.02140 0.02211 0.02243 0.02268 0.02274 Eigenvalues --- 0.02278 0.02286 0.02289 0.02292 0.02294 Eigenvalues --- 0.02297 0.02298 0.02300 0.02300 0.02301 Eigenvalues --- 0.02302 0.02305 0.02305 0.02308 0.02309 Eigenvalues --- 0.02313 0.02320 0.02341 0.02344 0.03065 Eigenvalues --- 0.03496 0.04247 0.04653 0.05200 0.05419 Eigenvalues --- 0.05498 0.05533 0.05539 0.05654 0.05686 Eigenvalues --- 0.05706 0.05796 0.06015 0.06321 0.06608 Eigenvalues --- 0.06944 0.07594 0.10836 0.14345 0.14708 Eigenvalues --- 0.15275 0.15665 0.15886 0.15952 0.15983 Eigenvalues --- 0.15988 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16025 0.16034 0.16053 0.16066 Eigenvalues --- 0.16136 0.19723 0.20937 0.21808 0.21993 Eigenvalues --- 0.21998 0.22005 0.22013 0.22070 0.22225 Eigenvalues --- 0.22637 0.23308 0.23490 0.23683 0.24012 Eigenvalues --- 0.24492 0.24867 0.25403 0.25574 0.26361 Eigenvalues --- 0.28496 0.28742 0.29304 0.29602 0.29743 Eigenvalues --- 0.30874 0.32675 0.32953 0.33743 0.34083 Eigenvalues --- 0.34538 0.34914 0.35043 0.35057 0.35071 Eigenvalues --- 0.35125 0.35181 0.35199 0.35210 0.35232 Eigenvalues --- 0.35365 0.35858 0.35862 0.35917 0.35962 Eigenvalues --- 0.35968 0.35981 0.35998 0.36005 0.36008 Eigenvalues --- 0.36011 0.36021 0.36027 0.36055 0.36256 Eigenvalues --- 0.36326 0.36903 0.37718 0.38620 0.43501 Eigenvalues --- 0.43550 0.43563 0.43592 0.43631 0.43912 Eigenvalues --- 0.44829 0.47294 0.47449 0.47592 0.47945 Eigenvalues --- 0.47985 0.48060 0.48255 0.48345 0.48433 Eigenvalues --- 0.48438 0.48561 0.48665 0.54896 0.58551 Eigenvalues --- 0.73455 0.90305 0.94526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.43250217D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31147 0.11613 0.00000 0.25790 0.00000 En-DIIS coefs: 0.00000 0.31450 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02270725 RMS(Int)= 0.00023674 Iteration 2 RMS(Cart)= 0.00039659 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90430 0.00001 0.00012 -0.00004 0.00008 2.90437 R2 2.90241 0.00002 0.00001 0.00004 0.00005 2.90246 R3 2.89866 -0.00003 -0.00007 -0.00002 -0.00009 2.89857 R4 2.80751 0.00005 0.00026 0.00000 0.00026 2.80777 R5 2.06396 0.00001 0.00005 -0.00006 -0.00001 2.06396 R6 2.05859 -0.00001 0.00001 -0.00000 0.00000 2.05859 R7 2.06417 0.00000 0.00002 -0.00002 0.00001 2.06417 R8 2.06367 -0.00002 0.00004 -0.00010 -0.00006 2.06361 R9 2.05812 -0.00000 -0.00004 -0.00003 -0.00007 2.05805 R10 2.06383 -0.00000 0.00002 -0.00003 -0.00001 2.06382 R11 2.06461 0.00000 -0.00001 -0.00000 -0.00002 2.06459 R12 2.06138 -0.00000 0.00000 -0.00001 -0.00001 2.06137 R13 2.06509 -0.00000 0.00003 -0.00003 -0.00000 2.06509 R14 2.53460 0.00000 0.00045 -0.00014 0.00031 2.53491 R15 1.92385 0.00002 0.00023 -0.00025 -0.00002 1.92383 R16 2.93720 -0.00000 -0.00033 0.00018 -0.00014 2.93705 R17 2.32927 -0.00002 -0.00023 -0.00001 -0.00023 2.32903 R18 2.89318 -0.00001 -0.00026 0.00030 0.00004 2.89322 R19 2.81133 0.00001 0.00034 -0.00050 -0.00016 2.81117 R20 2.05699 -0.00003 -0.00023 0.00026 0.00002 2.05702 R21 2.63419 0.00001 -0.00007 0.00000 -0.00006 2.63413 R22 2.64151 0.00002 0.00001 0.00009 0.00010 2.64161 R23 2.63299 -0.00000 -0.00004 0.00005 0.00002 2.63301 R24 2.04458 0.00001 0.00004 -0.00009 -0.00005 2.04453 R25 2.62641 0.00001 0.00006 -0.00010 -0.00003 2.62638 R26 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04759 R27 2.63195 0.00001 0.00009 -0.00008 0.00001 2.63196 R28 2.04723 0.00000 0.00002 -0.00002 -0.00000 2.04723 R29 2.62620 -0.00001 -0.00007 0.00002 -0.00004 2.62616 R30 2.04768 0.00000 0.00000 -0.00001 -0.00001 2.04767 R31 2.04735 0.00001 0.00008 0.00000 0.00008 2.04743 R32 2.79743 -0.00004 0.00013 -0.00128 -0.00115 2.79628 R33 2.57221 -0.00001 -0.00008 0.00032 0.00025 2.57246 R34 2.86776 -0.00004 -0.00000 0.00009 0.00009 2.86785 R35 2.05723 0.00001 0.00042 -0.00020 0.00022 2.05745 R36 2.05968 -0.00001 -0.00017 0.00029 0.00013 2.05981 R37 2.63617 -0.00004 0.00010 -0.00072 -0.00062 2.63555 R38 2.63798 -0.00000 -0.00016 0.00046 0.00030 2.63828 R39 2.62998 -0.00000 -0.00004 0.00036 0.00033 2.63030 R40 2.04564 -0.00002 0.00014 -0.00021 -0.00007 2.04557 R41 2.63067 0.00002 0.00011 -0.00040 -0.00029 2.63038 R42 2.04780 -0.00000 0.00001 0.00000 0.00001 2.04781 R43 2.63002 0.00000 0.00004 0.00025 0.00028 2.63030 R44 2.04734 -0.00000 0.00002 -0.00003 -0.00002 2.04732 R45 2.62972 0.00001 0.00009 -0.00038 -0.00029 2.62943 R46 2.04769 0.00000 0.00002 -0.00001 0.00001 2.04770 R47 2.04950 -0.00000 0.00007 0.00000 0.00007 2.04957 R48 2.84012 -0.00004 -0.00012 -0.00012 -0.00024 2.83988 R49 2.33668 -0.00000 0.00004 -0.00012 -0.00008 2.33660 R50 2.63875 -0.00003 -0.00030 0.00038 0.00008 2.63883 R51 2.63754 -0.00000 0.00008 -0.00008 -0.00001 2.63754 R52 2.62615 0.00002 0.00013 -0.00016 -0.00003 2.62612 R53 2.04651 0.00002 0.00005 -0.00004 0.00001 2.04652 R54 2.63188 0.00000 -0.00004 0.00007 0.00004 2.63192 R55 2.04703 -0.00000 -0.00000 -0.00001 -0.00001 2.04702 R56 2.62976 0.00002 0.00013 -0.00014 -0.00000 2.62975 R57 2.04717 -0.00000 0.00002 -0.00003 -0.00001 2.04716 R58 2.62938 -0.00000 0.00001 -0.00003 -0.00003 2.62935 R59 2.04701 -0.00000 0.00000 -0.00001 -0.00000 2.04700 R60 2.04697 -0.00001 -0.00000 -0.00005 -0.00005 2.04691 A1 1.93057 -0.00002 -0.00004 -0.00025 -0.00029 1.93028 A2 1.91468 0.00001 -0.00003 -0.00008 -0.00011 1.91457 A3 1.92555 -0.00001 -0.00003 -0.00004 -0.00007 1.92548 A4 1.91386 -0.00000 -0.00001 0.00004 0.00004 1.91390 A5 1.92615 0.00005 0.00030 0.00021 0.00051 1.92666 A6 1.85144 -0.00002 -0.00020 0.00013 -0.00007 1.85137 A7 1.91547 0.00001 0.00033 -0.00029 0.00005 1.91551 A8 1.93791 -0.00000 -0.00006 0.00001 -0.00005 1.93787 A9 1.93118 -0.00000 -0.00001 0.00005 0.00004 1.93121 A10 1.89360 -0.00000 -0.00014 0.00013 -0.00001 1.89359 A11 1.88627 -0.00000 0.00001 -0.00010 -0.00008 1.88619 A12 1.89824 0.00000 -0.00014 0.00020 0.00006 1.89830 A13 1.93095 0.00005 0.00044 0.00009 0.00054 1.93149 A14 1.93966 -0.00001 0.00022 -0.00027 -0.00005 1.93961 A15 1.91355 -0.00001 -0.00034 0.00016 -0.00018 1.91337 A16 1.89855 -0.00002 -0.00015 0.00011 -0.00004 1.89850 A17 1.88601 -0.00003 -0.00030 -0.00007 -0.00037 1.88564 A18 1.89392 0.00001 0.00011 -0.00001 0.00009 1.89401 A19 1.93832 0.00001 0.00003 -0.00002 0.00001 1.93833 A20 1.91763 -0.00001 0.00005 -0.00006 -0.00001 1.91762 A21 1.93880 -0.00001 -0.00013 0.00008 -0.00005 1.93875 A22 1.88759 0.00000 0.00021 -0.00014 0.00007 1.88766 A23 1.89388 0.00000 -0.00007 0.00007 -0.00000 1.89388 A24 1.88605 0.00001 -0.00008 0.00007 -0.00001 1.88605 A25 2.21245 -0.00002 -0.00036 -0.00001 -0.00037 2.21208 A26 2.05831 0.00001 -0.00053 0.00020 -0.00033 2.05798 A27 2.00763 0.00001 0.00012 -0.00036 -0.00024 2.00739 A28 2.04045 0.00004 -0.00018 0.00046 0.00027 2.04073 A29 2.18247 -0.00002 0.00003 -0.00005 -0.00003 2.18244 A30 2.06020 -0.00002 0.00015 -0.00041 -0.00026 2.05995 A31 1.98525 -0.00004 -0.00077 0.00019 -0.00058 1.98467 A32 2.02420 0.00008 -0.00001 0.00134 0.00133 2.02553 A33 1.77897 -0.00001 0.00073 -0.00055 0.00018 1.77916 A34 1.97477 -0.00004 0.00009 -0.00065 -0.00056 1.97421 A35 1.84965 0.00001 -0.00024 0.00000 -0.00023 1.84942 A36 1.82104 0.00000 0.00037 -0.00054 -0.00017 1.82087 A37 2.13719 0.00000 0.00034 0.00047 0.00081 2.13800 A38 2.07533 -0.00000 -0.00040 -0.00038 -0.00079 2.07455 A39 2.06790 0.00000 0.00011 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2.13896 -0.00007 -0.00436 0.00949 0.00513 2.14410 D121 -1.11027 -0.00007 -0.00328 0.00818 0.00490 -1.10537 D122 -1.01324 -0.00002 -0.00412 0.00939 0.00526 -1.00798 D123 2.02071 -0.00002 -0.00305 0.00808 0.00503 2.02574 D124 3.06167 -0.00000 0.00038 -0.00063 -0.00025 3.06142 D125 -0.08415 -0.00000 0.00053 -0.00060 -0.00007 -0.08421 D126 0.02550 -0.00000 -0.00060 0.00057 -0.00003 0.02547 D127 -3.12032 -0.00000 -0.00045 0.00060 0.00015 -3.12017 D128 -3.04086 0.00001 -0.00078 0.00114 0.00036 -3.04050 D129 0.07744 -0.00001 -0.00117 0.00101 -0.00016 0.07729 D130 -0.00778 0.00000 0.00032 -0.00020 0.00012 -0.00767 D131 3.11052 -0.00001 -0.00006 -0.00034 -0.00040 3.11012 D132 -0.02293 0.00000 0.00059 -0.00062 -0.00004 -0.02297 D133 3.12586 0.00000 0.00028 -0.00015 0.00012 3.12598 D134 3.12291 -0.00000 0.00044 -0.00066 -0.00022 3.12269 D135 -0.01149 -0.00000 0.00012 -0.00019 -0.00006 -0.01155 D136 0.00249 -0.00000 -0.00028 0.00031 0.00003 0.00252 D137 -3.13284 0.00000 -0.00037 0.00045 0.00008 -3.13277 D138 3.13687 -0.00000 0.00003 -0.00016 -0.00013 3.13673 D139 0.00153 -0.00000 -0.00006 -0.00002 -0.00008 0.00144 D140 0.01522 0.00000 0.00000 0.00005 0.00005 0.01528 D141 -3.12462 0.00000 0.00004 0.00011 0.00015 -3.12447 D142 -3.13262 -0.00000 0.00009 -0.00009 0.00000 -3.13262 D143 0.01072 0.00000 0.00013 -0.00003 0.00010 0.01082 D144 -0.01254 -0.00000 -0.00002 -0.00010 -0.00013 -0.01266 D145 -3.13103 0.00001 0.00036 0.00003 0.00039 -3.13064 D146 3.12732 -0.00001 -0.00006 -0.00016 -0.00022 3.12710 D147 0.00883 0.00001 0.00032 -0.00003 0.00029 0.00912 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.125622 0.001800 NO RMS Displacement 0.022732 0.001200 NO Predicted change in Energy=-7.164403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317490 2.737025 1.129642 2 6 0 -3.840680 2.810608 0.938268 3 1 0 -4.227678 3.719651 1.403856 4 1 0 -4.101540 2.826022 -0.119286 5 1 0 -4.329796 1.954509 1.408383 6 6 0 -1.634336 3.961269 0.502296 7 1 0 -0.555515 3.927793 0.668204 8 1 0 -1.822872 4.009966 -0.569227 9 1 0 -2.019388 4.873007 0.964041 10 6 0 -1.987002 2.672047 2.626061 11 1 0 -0.908115 2.612525 2.787586 12 1 0 -2.356710 3.567930 3.126675 13 1 0 -2.456454 1.803741 3.094963 14 7 0 -1.782663 1.484634 0.535414 15 6 0 -1.850710 1.114443 -0.752112 16 6 0 -1.265226 -0.278598 -1.115775 17 6 0 -2.217607 -1.441642 -0.825356 18 6 0 -3.499734 -1.249728 -0.313172 19 6 0 -4.364402 -2.327895 -0.136340 20 6 0 -3.959700 -3.614822 -0.470459 21 6 0 -2.684092 -3.815514 -0.992345 22 6 0 -1.825682 -2.737651 -1.172951 23 1 0 -0.840887 -2.910418 -1.590329 24 1 0 -2.358093 -4.812167 -1.265383 25 1 0 -4.630759 -4.453544 -0.329510 26 1 0 -5.355135 -2.156438 0.267518 27 1 0 -3.838040 -0.258400 -0.042317 28 7 0 0.128719 -0.539069 -0.666274 29 6 0 1.209041 -0.392507 -1.666784 30 6 0 2.198785 0.731836 -1.423116 31 6 0 1.823176 1.948673 -0.854485 32 6 0 2.748955 2.977548 -0.707098 33 6 0 4.063523 2.805250 -1.131019 34 6 0 4.446996 1.593972 -1.699465 35 6 0 3.520656 0.565315 -1.840327 36 1 0 3.830546 -0.378804 -2.274997 37 1 0 5.469467 1.445386 -2.026041 38 1 0 4.783898 3.606026 -1.014541 39 1 0 2.441156 3.915780 -0.260676 40 1 0 0.806127 2.096932 -0.514818 41 1 0 1.752846 -1.330225 -1.768534 42 1 0 0.716520 -0.224830 -2.624600 43 6 0 0.382269 -0.902651 0.620824 44 6 0 1.738655 -1.436646 0.986160 45 6 0 2.466445 -0.788948 1.986547 46 6 0 3.680957 -1.309579 2.416802 47 6 0 4.164948 -2.495871 1.870706 48 6 0 3.431040 -3.157464 0.890786 49 6 0 2.225096 -2.626930 0.443347 50 1 0 1.657199 -3.155675 -0.312431 51 1 0 3.794847 -4.088707 0.473876 52 1 0 5.107766 -2.905938 2.212034 53 1 0 4.246273 -0.793156 3.183048 54 1 0 2.080932 0.124088 2.423094 55 8 0 -0.478545 -0.817386 1.504342 56 1 0 -1.191341 -0.215731 -2.199969 57 8 0 -2.350401 1.786582 -1.656282 58 1 0 -1.409361 0.778914 1.167100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1896964 0.1353455 0.1010905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.3040145708 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.58D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000037 -0.000309 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46429068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3011 2579. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3229 1413. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1267.99646678 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000030399 0.000022337 0.000006004 2 6 -0.000003971 0.000001477 -0.000002477 3 1 0.000001599 0.000003127 0.000011068 4 1 -0.000001906 -0.000004690 0.000005159 5 1 -0.000002804 -0.000001827 0.000002189 6 6 -0.000016589 -0.000006705 -0.000000863 7 1 -0.000003146 0.000016006 -0.000008618 8 1 -0.000004033 0.000008408 -0.000001390 9 1 0.000001671 -0.000010935 0.000004775 10 6 -0.000006910 0.000009790 -0.000005416 11 1 0.000001504 0.000001228 -0.000002651 12 1 -0.000000128 0.000000373 0.000004949 13 1 -0.000001723 -0.000000573 -0.000001123 14 7 -0.000001468 -0.000007584 0.000034524 15 6 -0.000018720 -0.000027836 -0.000007806 16 6 0.000008164 0.000038281 0.000059722 17 6 -0.000015058 0.000001315 -0.000030401 18 6 0.000001315 0.000022087 0.000002459 19 6 0.000004979 0.000004941 -0.000002144 20 6 0.000003604 -0.000009728 0.000000563 21 6 -0.000015385 0.000014101 -0.000005691 22 6 -0.000009354 -0.000036398 -0.000000234 23 1 0.000025633 -0.000001398 -0.000004317 24 1 0.000000109 -0.000005547 -0.000004892 25 1 -0.000002642 -0.000004239 -0.000001983 26 1 0.000007006 0.000000116 -0.000002518 27 1 0.000015423 0.000003495 0.000003622 28 7 0.000040026 -0.000001837 -0.000021896 29 6 -0.000062112 -0.000004805 -0.000030070 30 6 0.000000991 0.000037108 0.000026104 31 6 0.000020635 -0.000007860 -0.000004906 32 6 0.000007239 0.000011963 -0.000001086 33 6 0.000014374 -0.000010642 -0.000006236 34 6 -0.000013077 0.000006629 0.000007004 35 6 -0.000002126 0.000002613 -0.000000638 36 1 -0.000011353 0.000003529 0.000000730 37 1 -0.000002265 -0.000000947 -0.000002323 38 1 -0.000000710 0.000008066 0.000003814 39 1 -0.000003400 0.000003500 0.000005766 40 1 0.000009051 -0.000010844 0.000014441 41 1 -0.000003512 -0.000010661 -0.000016037 42 1 -0.000010286 -0.000018979 -0.000034969 43 6 -0.000026491 0.000029216 0.000033934 44 6 0.000064384 -0.000003115 -0.000048639 45 6 -0.000017099 0.000031326 0.000043372 46 6 -0.000004996 -0.000011558 -0.000015154 47 6 0.000011537 0.000004735 -0.000001746 48 6 -0.000007023 -0.000000564 -0.000002695 49 6 -0.000014827 -0.000003381 0.000025510 50 1 -0.000008278 -0.000007864 -0.000004931 51 1 0.000002355 -0.000000897 -0.000000539 52 1 0.000005533 0.000001100 -0.000003782 53 1 0.000003329 0.000003213 0.000001165 54 1 0.000009287 0.000003672 0.000000323 55 8 -0.000031791 -0.000051178 -0.000018290 56 1 0.000031038 -0.000033285 0.000016752 57 8 0.000003208 0.000024863 0.000021045 58 1 -0.000001209 -0.000022737 -0.000038535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064384 RMS 0.000017243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054230 RMS 0.000012246 Search for a local minimum. Step number 23 out of a maximum of 319 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.63D-06 DEPred=-7.16D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 2.2362D-01 2.9260D-01 Trust test= 1.06D+00 RLast= 9.75D-02 DXMaxT set to 2.24D-01 ITU= 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 ITU= 0 0 0 Eigenvalues --- 0.00066 0.00160 0.00319 0.00353 0.00406 Eigenvalues --- 0.00476 0.00693 0.00780 0.00893 0.01342 Eigenvalues --- 0.01529 0.01675 0.01736 0.01786 0.01971 Eigenvalues --- 0.02117 0.02225 0.02251 0.02266 0.02274 Eigenvalues --- 0.02280 0.02286 0.02288 0.02291 0.02295 Eigenvalues --- 0.02295 0.02297 0.02299 0.02300 0.02301 Eigenvalues --- 0.02303 0.02305 0.02307 0.02307 0.02311 Eigenvalues --- 0.02313 0.02320 0.02342 0.02393 0.03085 Eigenvalues --- 0.03428 0.04226 0.04671 0.05239 0.05449 Eigenvalues --- 0.05516 0.05533 0.05535 0.05672 0.05686 Eigenvalues --- 0.05705 0.05877 0.06012 0.06406 0.06648 Eigenvalues --- 0.07052 0.07604 0.10870 0.14389 0.14709 Eigenvalues --- 0.15279 0.15754 0.15907 0.15949 0.15988 Eigenvalues --- 0.15989 0.15991 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16022 0.16023 0.16034 0.16061 0.16070 Eigenvalues --- 0.16156 0.19832 0.21519 0.21874 0.21990 Eigenvalues --- 0.21996 0.22000 0.22013 0.22200 0.22397 Eigenvalues --- 0.22638 0.23303 0.23552 0.23628 0.24012 Eigenvalues --- 0.24513 0.25114 0.25509 0.25876 0.26530 Eigenvalues --- 0.28482 0.29286 0.29345 0.29663 0.30251 Eigenvalues --- 0.30986 0.32636 0.32952 0.33785 0.34177 Eigenvalues --- 0.34525 0.34926 0.35043 0.35059 0.35072 Eigenvalues --- 0.35143 0.35181 0.35201 0.35218 0.35259 Eigenvalues --- 0.35673 0.35865 0.35881 0.35918 0.35962 Eigenvalues --- 0.35968 0.35981 0.35998 0.36005 0.36008 Eigenvalues --- 0.36011 0.36023 0.36028 0.36103 0.36239 Eigenvalues --- 0.36393 0.36849 0.39329 0.40101 0.43500 Eigenvalues --- 0.43572 0.43578 0.43623 0.43655 0.43939 Eigenvalues --- 0.45369 0.47296 0.47497 0.47593 0.47947 Eigenvalues --- 0.48021 0.48113 0.48268 0.48361 0.48434 Eigenvalues --- 0.48526 0.48555 0.49233 0.54870 0.58648 Eigenvalues --- 0.73395 0.91086 0.94575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.73072220D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.00487 1.46033 -0.32745 -0.55197 -2.00000 RFO-DIIS coefs: 0.77526 1.00231 0.71386 -0.13822 0.07076 Iteration 1 RMS(Cart)= 0.02186648 RMS(Int)= 0.00019829 Iteration 2 RMS(Cart)= 0.00033953 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90437 0.00001 -0.00011 0.00004 -0.00008 2.90429 R2 2.90246 -0.00001 -0.00005 0.00009 0.00004 2.90250 R3 2.89857 -0.00000 0.00015 -0.00019 -0.00004 2.89853 R4 2.80777 0.00000 -0.00029 0.00007 -0.00022 2.80755 R5 2.06396 0.00001 0.00003 -0.00000 0.00002 2.06398 R6 2.05859 -0.00000 0.00001 -0.00004 -0.00004 2.05856 R7 2.06417 0.00000 0.00001 -0.00000 0.00001 2.06418 R8 2.06361 0.00001 0.00004 -0.00002 0.00002 2.06364 R9 2.05805 0.00000 0.00012 -0.00007 0.00005 2.05810 R10 2.06382 0.00000 0.00002 -0.00002 0.00000 2.06382 R11 2.06459 0.00000 0.00003 -0.00000 0.00003 2.06462 R12 2.06137 0.00000 0.00001 -0.00002 -0.00000 2.06136 R13 2.06509 0.00000 0.00001 -0.00002 -0.00001 2.06508 R14 2.53491 0.00001 -0.00036 -0.00002 -0.00038 2.53452 R15 1.92383 0.00004 0.00012 -0.00013 -0.00001 1.92382 R16 2.93705 -0.00001 0.00025 -0.00022 0.00003 2.93709 R17 2.32903 0.00003 0.00022 0.00003 0.00025 2.32929 R18 2.89322 -0.00002 0.00016 -0.00019 -0.00003 2.89319 R19 2.81117 0.00005 0.00026 -0.00002 0.00024 2.81141 R20 2.05702 -0.00004 -0.00012 0.00009 -0.00003 2.05698 R21 2.63413 -0.00002 0.00013 -0.00009 0.00004 2.63417 R22 2.64161 -0.00001 -0.00004 0.00002 -0.00003 2.64158 R23 2.63301 -0.00001 -0.00001 0.00002 0.00001 2.63302 R24 2.04453 0.00002 0.00006 -0.00000 0.00005 2.04458 R25 2.62638 0.00002 0.00005 -0.00005 -0.00000 2.62638 R26 2.04759 -0.00000 0.00001 -0.00001 -0.00000 2.04759 R27 2.63196 0.00001 0.00001 -0.00000 0.00001 2.63197 R28 2.04723 0.00000 0.00002 -0.00001 0.00000 2.04723 R29 2.62616 -0.00000 0.00004 -0.00004 -0.00000 2.62616 R30 2.04767 0.00000 0.00001 -0.00001 0.00000 2.04767 R31 2.04743 -0.00001 -0.00005 -0.00001 -0.00006 2.04737 R32 2.79628 0.00003 0.00141 -0.00050 0.00091 2.79719 R33 2.57246 -0.00001 -0.00020 -0.00003 -0.00023 2.57223 R34 2.86785 0.00003 -0.00003 -0.00002 -0.00005 2.86780 R35 2.05745 0.00001 -0.00021 -0.00002 -0.00024 2.05721 R36 2.05981 -0.00003 -0.00020 0.00008 -0.00012 2.05968 R37 2.63555 0.00004 0.00068 -0.00022 0.00047 2.63602 R38 2.63828 0.00000 -0.00030 0.00014 -0.00016 2.63812 R39 2.63030 0.00001 -0.00031 0.00009 -0.00022 2.63009 R40 2.04557 0.00002 0.00011 -0.00006 0.00005 2.04563 R41 2.63038 0.00000 0.00033 -0.00014 0.00019 2.63057 R42 2.04781 0.00000 -0.00000 -0.00001 -0.00001 2.04780 R43 2.63030 0.00002 -0.00028 0.00008 -0.00021 2.63010 R44 2.04732 0.00000 0.00003 -0.00002 0.00001 2.04733 R45 2.62943 0.00000 0.00031 -0.00013 0.00017 2.62960 R46 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04769 R47 2.04957 0.00001 -0.00004 -0.00001 -0.00005 2.04952 R48 2.83988 0.00000 0.00017 0.00010 0.00027 2.84014 R49 2.33660 0.00002 0.00015 -0.00015 0.00000 2.33661 R50 2.63883 -0.00003 -0.00009 -0.00002 -0.00012 2.63872 R51 2.63754 0.00001 0.00001 -0.00002 -0.00001 2.63753 R52 2.62612 0.00001 0.00006 -0.00003 0.00003 2.62615 R53 2.04652 0.00001 -0.00000 0.00001 0.00000 2.04652 R54 2.63192 -0.00000 -0.00003 0.00000 -0.00003 2.63189 R55 2.04702 0.00000 0.00001 -0.00001 0.00001 2.04703 R56 2.62975 0.00001 0.00005 -0.00005 -0.00000 2.62975 R57 2.04716 0.00000 0.00002 -0.00002 0.00000 2.04717 R58 2.62935 0.00001 0.00004 -0.00001 0.00003 2.62938 R59 2.04700 -0.00000 0.00001 -0.00000 0.00001 2.04701 R60 2.04691 0.00001 0.00007 0.00002 0.00009 2.04700 A1 1.93028 0.00000 0.00019 0.00010 0.00029 1.93057 A2 1.91457 0.00000 0.00013 -0.00013 -0.00000 1.91457 A3 1.92548 0.00000 -0.00001 0.00014 0.00013 1.92561 A4 1.91390 0.00000 0.00013 -0.00023 -0.00010 1.91381 A5 1.92666 -0.00000 -0.00066 0.00038 -0.00028 1.92638 A6 1.85137 -0.00001 0.00024 -0.00029 -0.00006 1.85132 A7 1.91551 0.00001 -0.00005 0.00002 -0.00003 1.91548 A8 1.93787 0.00001 0.00008 -0.00006 0.00002 1.93789 A9 1.93121 -0.00000 -0.00007 0.00005 -0.00003 1.93119 A10 1.89359 -0.00001 0.00004 -0.00001 0.00003 1.89361 A11 1.88619 -0.00000 0.00014 -0.00007 0.00007 1.88626 A12 1.89830 -0.00001 -0.00014 0.00008 -0.00006 1.89825 A13 1.93149 0.00001 -0.00050 -0.00000 -0.00051 1.93098 A14 1.93961 0.00001 0.00003 -0.00009 -0.00006 1.93956 A15 1.91337 -0.00002 0.00023 0.00005 0.00028 1.91365 A16 1.89850 -0.00001 -0.00001 -0.00003 -0.00004 1.89846 A17 1.88564 0.00000 0.00041 -0.00001 0.00040 1.88604 A18 1.89401 0.00001 -0.00015 0.00008 -0.00006 1.89395 A19 1.93833 0.00000 0.00003 0.00002 0.00005 1.93838 A20 1.91762 -0.00000 0.00002 -0.00007 -0.00006 1.91756 A21 1.93875 -0.00000 0.00001 -0.00002 -0.00002 1.93874 A22 1.88766 0.00000 -0.00004 -0.00002 -0.00007 1.88759 A23 1.89388 -0.00000 -0.00002 0.00005 0.00003 1.89391 A24 1.88605 0.00000 0.00001 0.00006 0.00006 1.88611 A25 2.21208 -0.00001 0.00002 0.00042 0.00049 2.21257 A26 2.05798 0.00000 0.00039 -0.00002 0.00042 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-0.00053 -0.00007 -0.08428 D126 0.02547 -0.00000 -0.00005 0.00008 0.00003 0.02550 D127 -3.12017 -0.00000 -0.00005 -0.00010 -0.00014 -3.12031 D128 -3.04050 -0.00000 -0.00057 0.00034 -0.00024 -3.04073 D129 0.07729 -0.00000 -0.00032 0.00059 0.00027 0.07755 D130 -0.00767 0.00000 -0.00005 -0.00005 -0.00011 -0.00777 D131 3.11012 -0.00000 0.00020 0.00020 0.00040 3.11051 D132 -0.02297 0.00000 0.00018 -0.00014 0.00003 -0.02293 D133 3.12598 0.00000 -0.00002 -0.00007 -0.00009 3.12588 D134 3.12269 0.00000 0.00017 0.00003 0.00020 3.12289 D135 -0.01155 -0.00000 -0.00003 0.00011 0.00007 -0.01147 D136 0.00252 -0.00000 -0.00020 0.00018 -0.00001 0.00251 D137 -3.13277 -0.00000 -0.00020 0.00019 -0.00000 -3.13277 D138 3.13673 0.00000 0.00001 0.00011 0.00012 3.13685 D139 0.00144 0.00000 0.00001 0.00012 0.00013 0.00157 D140 0.01528 0.00000 0.00009 -0.00016 -0.00007 0.01521 D141 -3.12447 0.00000 -0.00004 -0.00012 -0.00015 -3.12463 D142 -3.13262 -0.00000 0.00009 -0.00017 -0.00008 -3.13270 D143 0.01082 0.00000 -0.00004 -0.00013 -0.00016 0.01065 D144 -0.01266 -0.00000 0.00003 0.00009 0.00013 -0.01254 D145 -3.13064 0.00000 -0.00022 -0.00015 -0.00037 -3.13101 D146 3.12710 -0.00000 0.00016 0.00005 0.00021 3.12731 D147 0.00912 0.00000 -0.00010 -0.00019 -0.00029 0.00883 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.118145 0.001800 NO RMS Displacement 0.021899 0.001200 NO Predicted change in Energy=-6.652479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315312 2.731346 1.140985 2 6 0 -3.836369 2.819467 0.939394 3 1 0 -4.218690 3.728930 1.408045 4 1 0 -4.089614 2.843805 -0.119822 5 1 0 -4.336213 1.964701 1.400573 6 6 0 -1.616653 3.953139 0.526010 7 1 0 -0.539045 3.906679 0.696683 8 1 0 -1.799543 4.011633 -0.546029 9 1 0 -1.994358 4.865506 0.992561 10 6 0 -1.995995 2.654381 2.639240 11 1 0 -0.918780 2.585299 2.808057 12 1 0 -2.362126 3.550073 3.142814 13 1 0 -2.475648 1.786933 3.099311 14 7 0 -1.787134 1.478085 0.542948 15 6 0 -1.847662 1.116422 -0.747164 16 6 0 -1.264779 -0.276560 -1.115274 17 6 0 -2.218405 -1.439344 -0.828009 18 6 0 -3.503606 -1.245805 -0.324149 19 6 0 -4.369778 -2.323247 -0.150258 20 6 0 -3.963610 -3.611040 -0.479218 21 6 0 -2.684981 -3.813320 -0.993049 22 6 0 -1.824990 -2.736213 -1.170619 23 1 0 -0.837699 -2.910211 -1.581452 24 1 0 -2.357743 -4.810698 -1.261936 25 1 0 -4.635787 -4.449227 -0.340417 26 1 0 -5.362821 -2.150521 0.247337 27 1 0 -3.843085 -0.253750 -0.057348 28 7 0 0.129038 -0.539299 -0.666272 29 6 0 1.209984 -0.394454 -1.667070 30 6 0 2.196634 0.733553 -1.427989 31 6 0 1.809948 1.964831 -0.898620 32 6 0 2.734451 2.994786 -0.751852 33 6 0 4.059096 2.809422 -1.137489 34 6 0 4.453375 1.584600 -1.667987 35 6 0 3.528012 0.554820 -1.807975 36 1 0 3.846213 -0.399888 -2.212389 37 1 0 5.483296 1.426247 -1.965236 38 1 0 4.778452 3.611206 -1.021607 39 1 0 2.418008 3.944175 -0.336133 40 1 0 0.784538 2.124649 -0.590730 41 1 0 1.756578 -1.331098 -1.762192 42 1 0 0.717640 -0.234123 -2.626161 43 6 0 0.381751 -0.905790 0.620035 44 6 0 1.738763 -1.438524 0.985465 45 6 0 2.468037 -0.787993 1.982841 46 6 0 3.683145 -1.307552 2.412764 47 6 0 4.166256 -2.495438 1.869397 48 6 0 3.430832 -3.159778 0.892480 49 6 0 2.224217 -2.630444 0.445379 50 1 0 1.655276 -3.161135 -0.308314 51 1 0 3.793986 -4.092181 0.477589 52 1 0 5.109547 -2.904576 2.210536 53 1 0 4.249695 -0.788915 3.176604 54 1 0 2.083492 0.126443 2.417310 55 8 0 -0.480006 -0.824829 1.503041 56 1 0 -1.190810 -0.210305 -2.199244 57 8 0 -2.338358 1.796338 -1.650631 58 1 0 -1.415345 0.769193 1.171959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1896924 0.1353611 0.1011016 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.2973595054 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.62D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000463 0.000130 0.000158 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46052172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2673 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1824 234. Error on total polarization charges = 0.02356 SCF Done: E(RB3LYP) = -1267.99645918 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000026328 0.000011120 0.000000851 2 6 -0.000003059 0.000004191 -0.000000302 3 1 -0.000001721 0.000004179 0.000002136 4 1 -0.000008337 0.000001470 0.000007373 5 1 -0.000003447 0.000002305 -0.000002411 6 6 -0.000043005 -0.000015563 0.000014986 7 1 0.000036615 0.000015306 0.000018575 8 1 -0.000004697 0.000011261 0.000000212 9 1 -0.000001530 -0.000005732 -0.000002986 10 6 0.000010832 -0.000005019 -0.000007047 11 1 -0.000000218 -0.000000715 -0.000000274 12 1 -0.000000160 -0.000002138 0.000003025 13 1 -0.000000706 -0.000001273 -0.000000381 14 7 0.000017848 0.000032350 -0.000010659 15 6 -0.000026230 0.000037458 0.000026081 16 6 -0.000012310 0.000030384 -0.000006422 17 6 -0.000022788 0.000006611 -0.000015710 18 6 0.000003833 0.000001239 0.000013351 19 6 0.000004582 0.000010829 -0.000002741 20 6 -0.000005046 -0.000008838 -0.000001667 21 6 -0.000008770 0.000004863 -0.000001161 22 6 0.000009267 -0.000021906 0.000009802 23 1 -0.000001431 0.000002434 -0.000005617 24 1 0.000001156 -0.000002358 -0.000005718 25 1 -0.000001938 -0.000001795 0.000000100 26 1 0.000003800 0.000000064 0.000000075 27 1 0.000001774 -0.000003998 0.000004403 28 7 0.000035066 0.000029044 0.000055007 29 6 -0.000046790 -0.000008105 0.000001677 30 6 0.000016783 -0.000036383 -0.000057306 31 6 0.000002517 -0.000002521 0.000046330 32 6 0.000001907 -0.000023920 0.000006287 33 6 -0.000025466 0.000045364 0.000003743 34 6 0.000011646 0.000017402 -0.000002525 35 6 -0.000011243 -0.000026174 0.000007067 36 1 0.000001446 -0.000005432 -0.000001653 37 1 0.000000656 -0.000000474 -0.000002684 38 1 0.000002666 -0.000002762 -0.000003146 39 1 -0.000006466 0.000002404 0.000007672 40 1 0.000003514 -0.000064427 -0.000074780 41 1 -0.000019246 0.000028589 0.000014659 42 1 0.000000555 -0.000000931 0.000002587 43 6 -0.000029548 0.000017744 -0.000039762 44 6 0.000038728 0.000004772 -0.000009607 45 6 -0.000009696 0.000053593 0.000059918 46 6 -0.000004934 -0.000009844 -0.000041166 47 6 0.000027015 -0.000004991 -0.000002184 48 6 -0.000012466 -0.000003241 0.000015617 49 6 -0.000023300 0.000001222 -0.000003012 50 1 0.000009075 -0.000021251 -0.000012401 51 1 0.000003184 -0.000002767 -0.000000709 52 1 0.000003292 0.000003742 -0.000002034 53 1 0.000002568 -0.000001107 0.000003124 54 1 0.000018523 -0.000000236 0.000013248 55 8 0.000015099 -0.000018178 0.000006223 56 1 0.000013667 -0.000021779 -0.000001802 57 8 0.000009560 -0.000029342 -0.000000335 58 1 0.000001047 -0.000026737 -0.000025927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074780 RMS 0.000019016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118797 RMS 0.000023941 Search for a local minimum. Step number 24 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 7.60D-06 DEPred=-6.65D-06 R=-1.14D+00 Trust test=-1.14D+00 RLast= 8.85D-02 DXMaxT set to 1.12D-01 ITU= -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 ITU= 0 0 0 0 Eigenvalues --- 0.00053 0.00173 0.00287 0.00353 0.00386 Eigenvalues --- 0.00412 0.00699 0.00766 0.00875 0.01283 Eigenvalues --- 0.01534 0.01671 0.01730 0.01800 0.02018 Eigenvalues --- 0.02121 0.02208 0.02261 0.02265 0.02274 Eigenvalues --- 0.02283 0.02284 0.02290 0.02293 0.02294 Eigenvalues --- 0.02296 0.02298 0.02300 0.02300 0.02302 Eigenvalues --- 0.02303 0.02306 0.02307 0.02309 0.02312 Eigenvalues --- 0.02322 0.02325 0.02346 0.02369 0.03086 Eigenvalues --- 0.03387 0.04360 0.04740 0.05287 0.05483 Eigenvalues --- 0.05529 0.05535 0.05618 0.05644 0.05685 Eigenvalues --- 0.05711 0.05753 0.05997 0.06338 0.06612 Eigenvalues --- 0.06967 0.07647 0.10846 0.14394 0.14661 Eigenvalues --- 0.15287 0.15703 0.15887 0.15951 0.15974 Eigenvalues --- 0.15986 0.15990 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16008 0.16010 Eigenvalues --- 0.16017 0.16024 0.16038 0.16046 0.16089 Eigenvalues --- 0.16235 0.20092 0.21472 0.21892 0.21972 Eigenvalues --- 0.21996 0.22005 0.22010 0.22147 0.22300 Eigenvalues --- 0.22739 0.23303 0.23444 0.23602 0.23877 Eigenvalues --- 0.24542 0.24947 0.25573 0.25766 0.26502 Eigenvalues --- 0.28595 0.29116 0.29383 0.29780 0.30366 Eigenvalues --- 0.31143 0.32919 0.33161 0.33874 0.34120 Eigenvalues --- 0.34562 0.34920 0.35053 0.35060 0.35079 Eigenvalues --- 0.35144 0.35182 0.35205 0.35217 0.35311 Eigenvalues --- 0.35675 0.35854 0.35862 0.35920 0.35963 Eigenvalues --- 0.35967 0.35981 0.35998 0.36005 0.36007 Eigenvalues --- 0.36011 0.36026 0.36029 0.36067 0.36248 Eigenvalues --- 0.36455 0.37115 0.38227 0.39603 0.43498 Eigenvalues --- 0.43559 0.43577 0.43618 0.43628 0.43914 Eigenvalues --- 0.44989 0.47283 0.47477 0.47600 0.47924 Eigenvalues --- 0.48030 0.48043 0.48266 0.48334 0.48425 Eigenvalues --- 0.48544 0.48601 0.48617 0.54883 0.58760 Eigenvalues --- 0.75111 0.90700 0.94638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.76375549D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.28384 0.27987 0.00053 0.00000 0.00000 En-DIIS coefs: 0.13279 0.00000 0.00000 0.30296 0.00000 Iteration 1 RMS(Cart)= 0.03141205 RMS(Int)= 0.00049800 Iteration 2 RMS(Cart)= 0.00083784 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90429 0.00000 0.00009 0.00002 0.00010 2.90440 R2 2.90250 -0.00000 -0.00000 0.00006 0.00006 2.90256 R3 2.89853 0.00002 0.00001 -0.00002 -0.00000 2.89852 R4 2.80755 0.00002 0.00022 -0.00004 0.00018 2.80773 R5 2.06398 -0.00000 0.00002 -0.00006 -0.00004 2.06394 R6 2.05856 0.00001 0.00002 -0.00000 0.00002 2.05858 R7 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R8 2.06364 -0.00001 0.00004 -0.00013 -0.00009 2.06355 R9 2.05810 0.00001 -0.00005 -0.00001 -0.00006 2.05804 R10 2.06382 -0.00000 0.00001 -0.00008 -0.00007 2.06375 R11 2.06462 0.00000 -0.00003 0.00001 -0.00002 2.06460 R12 2.06136 0.00000 0.00001 -0.00004 -0.00004 2.06133 R13 2.06508 0.00000 0.00002 -0.00003 -0.00001 2.06507 R14 2.53452 0.00003 0.00049 -0.00018 0.00031 2.53484 R15 1.92382 0.00004 0.00015 -0.00014 0.00001 1.92383 R16 2.93709 0.00002 -0.00032 0.00009 -0.00023 2.93686 R17 2.32929 -0.00002 -0.00025 -0.00002 -0.00027 2.32902 R18 2.89319 0.00001 -0.00029 0.00047 0.00019 2.89338 R19 2.81141 0.00000 0.00027 -0.00007 0.00021 2.81162 R20 2.05698 -0.00002 -0.00013 0.00007 -0.00006 2.05692 R21 2.63417 0.00001 -0.00011 -0.00007 -0.00018 2.63399 R22 2.64158 -0.00000 -0.00002 0.00024 0.00022 2.64181 R23 2.63302 -0.00001 -0.00003 0.00010 0.00007 2.63309 R24 2.04458 0.00000 0.00002 -0.00007 -0.00005 2.04452 R25 2.62638 0.00001 0.00004 -0.00016 -0.00012 2.62626 R26 2.04759 0.00000 0.00000 -0.00002 -0.00002 2.04757 R27 2.63197 0.00000 0.00007 0.00001 0.00008 2.63205 R28 2.04723 0.00000 0.00001 -0.00001 -0.00000 2.04723 R29 2.62616 -0.00000 -0.00004 -0.00012 -0.00016 2.62600 R30 2.04767 0.00000 -0.00000 -0.00002 -0.00002 2.04765 R31 2.04737 0.00001 0.00004 0.00005 0.00009 2.04746 R32 2.79719 -0.00003 0.00001 -0.00202 -0.00201 2.79518 R33 2.57223 -0.00001 -0.00009 0.00042 0.00033 2.57256 R34 2.86780 -0.00002 -0.00005 0.00060 0.00054 2.86835 R35 2.05721 -0.00000 0.00042 -0.00018 0.00023 2.05745 R36 2.05968 0.00000 -0.00008 0.00028 0.00019 2.05988 R37 2.63602 -0.00002 0.00009 -0.00112 -0.00103 2.63499 R38 2.63812 -0.00001 -0.00019 0.00089 0.00069 2.63881 R39 2.63009 -0.00001 -0.00006 0.00076 0.00070 2.63079 R40 2.04563 -0.00002 0.00011 -0.00025 -0.00015 2.04548 R41 2.63057 0.00003 0.00011 -0.00075 -0.00064 2.62992 R42 2.04780 -0.00000 0.00000 -0.00000 0.00000 2.04780 R43 2.63010 0.00000 0.00002 0.00054 0.00055 2.63065 R44 2.04733 0.00000 0.00001 -0.00004 -0.00003 2.04730 R45 2.62960 0.00002 0.00010 -0.00074 -0.00064 2.62896 R46 2.04769 0.00000 0.00001 -0.00001 0.00000 2.04769 R47 2.04952 -0.00000 0.00004 0.00011 0.00014 2.04967 R48 2.84014 -0.00003 -0.00002 0.00004 0.00002 2.84016 R49 2.33661 0.00002 -0.00000 -0.00034 -0.00034 2.33626 R50 2.63872 -0.00002 -0.00024 0.00011 -0.00013 2.63858 R51 2.63753 0.00001 0.00007 -0.00002 0.00005 2.63758 R52 2.62615 0.00003 0.00010 -0.00002 0.00008 2.62623 R53 2.04652 0.00002 0.00003 0.00002 0.00005 2.04658 R54 2.63189 -0.00001 -0.00003 0.00002 -0.00002 2.63188 R55 2.04703 -0.00000 -0.00000 -0.00002 -0.00002 2.04701 R56 2.62975 0.00002 0.00009 -0.00006 0.00003 2.62978 R57 2.04717 0.00000 0.00001 -0.00003 -0.00001 2.04715 R58 2.62938 -0.00000 0.00001 -0.00003 -0.00002 2.62936 R59 2.04701 -0.00000 0.00000 -0.00001 -0.00001 2.04700 R60 2.04700 -0.00001 -0.00002 0.00008 0.00006 2.04706 A1 1.93057 -0.00002 -0.00007 -0.00047 -0.00055 1.93002 A2 1.91457 0.00001 0.00008 0.00003 0.00011 1.91468 A3 1.92561 -0.00002 -0.00012 -0.00049 -0.00061 1.92500 A4 1.91381 0.00000 0.00002 0.00027 0.00028 1.91409 A5 1.92638 0.00003 0.00018 0.00049 0.00067 1.92705 A6 1.85132 -0.00000 -0.00008 0.00021 0.00013 1.85145 A7 1.91548 0.00000 0.00028 -0.00018 0.00010 1.91558 A8 1.93789 0.00001 -0.00006 0.00000 -0.00006 1.93783 A9 1.93119 -0.00001 0.00000 0.00003 0.00004 1.93122 A10 1.89361 -0.00000 -0.00015 0.00009 -0.00006 1.89356 A11 1.88626 0.00000 -0.00000 -0.00002 -0.00003 1.88623 A12 1.89825 -0.00000 -0.00007 0.00008 0.00001 1.89825 A13 1.93098 0.00005 0.00040 0.00037 0.00077 1.93175 A14 1.93956 0.00001 0.00026 -0.00028 -0.00002 1.93953 A15 1.91365 -0.00002 -0.00039 -0.00009 -0.00048 1.91318 A16 1.89846 -0.00001 -0.00011 -0.00008 -0.00020 1.89827 A17 1.88604 -0.00002 -0.00030 -0.00001 -0.00032 1.88573 A18 1.89395 0.00000 0.00012 0.00010 0.00022 1.89417 A19 1.93838 0.00000 -0.00004 0.00014 0.00010 1.93849 A20 1.91756 0.00000 0.00011 -0.00007 0.00004 1.91760 A21 1.93874 -0.00000 -0.00006 -0.00005 -0.00011 1.93863 A22 1.88759 -0.00000 0.00018 -0.00012 0.00005 1.88764 A23 1.89391 -0.00000 -0.00007 -0.00000 -0.00008 1.89383 A24 1.88611 -0.00000 -0.00011 0.00010 -0.00001 1.88610 A25 2.21257 -0.00005 -0.00033 -0.00016 -0.00048 2.21209 A26 2.05840 0.00001 -0.00065 0.00033 -0.00031 2.05810 A27 2.00759 0.00003 0.00011 0.00001 0.00013 2.00772 A28 2.04044 0.00005 -0.00016 0.00052 0.00035 2.04080 A29 2.18251 -0.00004 0.00004 -0.00024 -0.00020 2.18231 A30 2.06017 -0.00001 0.00012 -0.00030 -0.00018 2.05999 A31 1.98521 -0.00004 -0.00059 0.00004 -0.00055 1.98467 A32 2.02434 0.00006 -0.00007 0.00162 0.00155 2.02589 A33 1.77909 -0.00000 0.00059 -0.00010 0.00049 1.77958 A34 1.97447 -0.00001 0.00026 -0.00111 -0.00085 1.97362 A35 1.84981 -0.00001 -0.00027 -0.00000 -0.00027 1.84953 A36 1.82103 -0.00001 0.00017 -0.00056 -0.00039 1.82064 A37 2.13727 -0.00001 0.00037 0.00054 0.00091 2.13817 A38 2.07525 0.00002 -0.00042 -0.00048 -0.00090 2.07435 A39 2.06791 -0.00000 0.00011 -0.00011 0.00000 2.06791 A40 2.10704 -0.00000 -0.00009 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-0.00336 2.13436 D121 -1.11165 -0.00008 -0.00190 -0.00156 -0.00345 -1.11510 D122 -1.01475 -0.00001 -0.00235 -0.00120 -0.00355 -1.01829 D123 2.01908 -0.00001 -0.00148 -0.00217 -0.00364 2.01543 D124 3.06152 -0.00000 0.00025 -0.00089 -0.00064 3.06089 D125 -0.08428 0.00000 0.00027 -0.00053 -0.00026 -0.08454 D126 0.02550 -0.00001 -0.00054 0.00008 -0.00046 0.02503 D127 -3.12031 -0.00000 -0.00052 0.00044 -0.00008 -3.12039 D128 -3.04073 0.00001 -0.00061 0.00085 0.00023 -3.04050 D129 0.07755 -0.00001 -0.00071 0.00066 -0.00005 0.07750 D130 -0.00777 0.00000 0.00029 -0.00012 0.00016 -0.00761 D131 3.11051 -0.00001 0.00020 -0.00031 -0.00012 3.11039 D132 -0.02293 0.00000 0.00048 -0.00003 0.00045 -0.02248 D133 3.12588 0.00000 0.00021 0.00018 0.00040 3.12628 D134 3.12289 0.00000 0.00046 -0.00038 0.00007 3.12297 D135 -0.01147 -0.00000 0.00019 -0.00017 0.00002 -0.01145 D136 0.00251 -0.00000 -0.00016 0.00002 -0.00014 0.00237 D137 -3.13277 -0.00000 -0.00030 0.00020 -0.00010 -3.13287 D138 3.13685 -0.00000 0.00011 -0.00019 -0.00009 3.13676 D139 0.00157 -0.00000 -0.00003 -0.00001 -0.00004 0.00153 D140 0.01521 0.00000 -0.00009 -0.00006 -0.00015 0.01505 D141 -3.12463 0.00000 -0.00009 0.00005 -0.00004 -3.12467 D142 -3.13270 0.00000 0.00004 -0.00024 -0.00020 -3.13289 D143 0.01065 0.00000 0.00005 -0.00013 -0.00008 0.01057 D144 -0.01254 -0.00000 0.00003 0.00012 0.00014 -0.01239 D145 -3.13101 0.00001 0.00012 0.00031 0.00043 -3.13058 D146 3.12731 -0.00000 0.00002 0.00001 0.00003 3.12734 D147 0.00883 0.00001 0.00011 0.00021 0.00032 0.00915 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.187793 0.001800 NO RMS Displacement 0.031491 0.001200 NO Predicted change in Energy=-8.787009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319183 2.729758 1.141462 2 6 0 -3.840582 2.808039 0.937988 3 1 0 -4.229352 3.715315 1.405526 4 1 0 -4.092644 2.830093 -0.121571 5 1 0 -4.335544 1.950398 1.399092 6 6 0 -1.628491 3.956744 0.527750 7 1 0 -0.551054 3.919925 0.701524 8 1 0 -1.808602 4.013034 -0.544846 9 1 0 -2.015262 4.866039 0.992780 10 6 0 -2.001095 2.653975 2.640035 11 1 0 -0.923666 2.591993 2.810170 12 1 0 -2.373916 3.546770 3.143803 13 1 0 -2.475423 1.782960 3.098872 14 7 0 -1.782881 1.479945 0.543203 15 6 0 -1.841220 1.118676 -0.747293 16 6 0 -1.257303 -0.273718 -1.115485 17 6 0 -2.212946 -1.436286 -0.833569 18 6 0 -3.498721 -1.244033 -0.330946 19 6 0 -4.365635 -2.321777 -0.162403 20 6 0 -3.959570 -3.608462 -0.495536 21 6 0 -2.680192 -3.809522 -1.008094 22 6 0 -1.819526 -2.732190 -1.180284 23 1 0 -0.831540 -2.904944 -1.590090 24 1 0 -2.353140 -4.806054 -1.280287 25 1 0 -4.632397 -4.446836 -0.361086 26 1 0 -5.359244 -2.150058 0.234183 27 1 0 -3.838278 -0.252792 -0.061348 28 7 0 0.134606 -0.539806 -0.662195 29 6 0 1.218027 -0.394553 -1.658674 30 6 0 2.199339 0.739027 -1.422176 31 6 0 1.823907 1.946012 -0.833520 32 6 0 2.743272 2.981932 -0.693075 33 6 0 4.050747 2.826396 -1.143776 34 6 0 4.434149 1.624529 -1.732339 35 6 0 3.514687 0.589148 -1.866383 36 1 0 3.824579 -0.347439 -2.317171 37 1 0 5.451435 1.488820 -2.080026 38 1 0 4.766032 3.632433 -1.032434 39 1 0 2.435611 3.912391 -0.230589 40 1 0 0.812422 2.081469 -0.472706 41 1 0 1.769493 -1.329076 -1.747771 42 1 0 0.729432 -0.240921 -2.620892 43 6 0 0.383390 -0.907919 0.624601 44 6 0 1.737975 -1.445695 0.991684 45 6 0 2.470493 -0.796720 1.987596 46 6 0 3.682773 -1.321890 2.418816 47 6 0 4.159712 -2.513327 1.877798 48 6 0 3.421048 -3.175825 0.902053 49 6 0 2.217182 -2.641198 0.453873 50 1 0 1.645086 -3.170306 -0.298591 51 1 0 3.779471 -4.110884 0.489045 52 1 0 5.100795 -2.926681 2.219929 53 1 0 4.251916 -0.804819 3.181774 54 1 0 2.090546 0.120602 2.420093 55 8 0 -0.479713 -0.824512 1.505808 56 1 0 -1.179205 -0.206250 -2.199059 57 8 0 -2.332823 1.797814 -1.650657 58 1 0 -1.412747 0.770699 1.172802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1889902 0.1353818 0.1011542 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.6568015385 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.33D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001375 0.000221 -0.000245 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46429068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3761 770. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-14 for 3785 3782. Error on total polarization charges = 0.02360 SCF Done: E(RB3LYP) = -1267.99646812 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008126 0.000040493 0.000060941 2 6 0.000015424 -0.000023445 0.000004054 3 1 0.000007041 -0.000003145 0.000007590 4 1 0.000004141 0.000000264 0.000003655 5 1 -0.000001420 -0.000002895 -0.000000631 6 6 -0.000062470 -0.000027077 -0.000013720 7 1 0.000004923 -0.000001210 -0.000031009 8 1 0.000005641 0.000004663 0.000009119 9 1 0.000021539 0.000004147 0.000014079 10 6 -0.000016971 0.000010184 -0.000004348 11 1 -0.000004991 0.000010159 -0.000000939 12 1 0.000010543 0.000001102 0.000007730 13 1 0.000007574 -0.000012835 0.000003075 14 7 0.000062400 0.000081305 -0.000080056 15 6 -0.000037948 -0.000105597 0.000097457 16 6 0.000023855 -0.000041361 -0.000075743 17 6 -0.000130975 0.000025741 -0.000122889 18 6 0.000023471 0.000028908 0.000031185 19 6 0.000030592 0.000017662 0.000009697 20 6 -0.000037915 -0.000012670 -0.000021828 21 6 -0.000017478 -0.000025850 0.000030340 22 6 0.000069973 0.000004407 0.000001825 23 1 0.000007397 -0.000011792 0.000010152 24 1 0.000001893 -0.000001316 -0.000015139 25 1 0.000002991 -0.000006166 0.000001171 26 1 0.000007396 -0.000005022 0.000001867 27 1 0.000018706 -0.000009173 0.000006411 28 7 0.000096923 0.000000539 0.000091340 29 6 -0.000099916 -0.000004888 -0.000103758 30 6 -0.000040310 0.000059617 -0.000020075 31 6 0.000027759 0.000009387 0.000015322 32 6 0.000014005 -0.000021386 0.000031900 33 6 -0.000000792 -0.000018869 -0.000034445 34 6 0.000021917 0.000027554 0.000013019 35 6 -0.000031279 -0.000043618 0.000026413 36 1 -0.000008061 0.000000955 -0.000013406 37 1 -0.000003843 -0.000003845 -0.000007426 38 1 0.000000985 0.000014462 0.000007156 39 1 -0.000000186 0.000012147 0.000006420 40 1 0.000016701 -0.000017537 0.000001855 41 1 0.000018384 -0.000023627 0.000021914 42 1 -0.000005614 -0.000004881 -0.000035059 43 6 -0.000066049 0.000147162 -0.000013446 44 6 -0.000009790 0.000008554 0.000014281 45 6 0.000004923 0.000022432 0.000055738 46 6 -0.000013246 -0.000000545 -0.000031119 47 6 0.000032153 -0.000005247 -0.000012205 48 6 -0.000016263 -0.000000370 0.000023219 49 6 0.000001854 0.000010061 -0.000013521 50 1 -0.000009546 -0.000002355 -0.000031385 51 1 0.000002010 -0.000001012 -0.000003813 52 1 0.000000786 0.000005359 -0.000007229 53 1 0.000008519 0.000002616 0.000001831 54 1 0.000005651 0.000001565 -0.000010749 55 8 0.000012187 -0.000139079 0.000046685 56 1 0.000057479 -0.000000604 0.000050350 57 8 -0.000010457 0.000064998 0.000008725 58 1 -0.000030339 -0.000039024 -0.000012576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147162 RMS 0.000036721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150364 RMS 0.000026125 Search for a local minimum. Step number 25 out of a maximum of 319 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.93D-06 DEPred=-8.79D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.8804D-01 4.6935D-01 Trust test= 1.02D+00 RLast= 1.56D-01 DXMaxT set to 1.88D-01 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 0 0 0 0 0 Eigenvalues --- 0.00035 0.00170 0.00255 0.00354 0.00381 Eigenvalues --- 0.00412 0.00707 0.00739 0.00864 0.01297 Eigenvalues --- 0.01526 0.01668 0.01730 0.01805 0.02055 Eigenvalues --- 0.02125 0.02222 0.02258 0.02268 0.02273 Eigenvalues --- 0.02282 0.02283 0.02292 0.02294 0.02296 Eigenvalues --- 0.02297 0.02299 0.02300 0.02300 0.02302 Eigenvalues --- 0.02303 0.02306 0.02307 0.02309 0.02313 Eigenvalues --- 0.02323 0.02325 0.02348 0.02429 0.03113 Eigenvalues --- 0.03371 0.04408 0.04750 0.05292 0.05511 Eigenvalues --- 0.05528 0.05546 0.05613 0.05660 0.05684 Eigenvalues --- 0.05714 0.05782 0.06014 0.06365 0.06595 Eigenvalues --- 0.07091 0.07590 0.10907 0.14436 0.14951 Eigenvalues --- 0.15312 0.15746 0.15895 0.15952 0.15967 Eigenvalues --- 0.15986 0.15991 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16013 Eigenvalues --- 0.16018 0.16038 0.16048 0.16092 0.16125 Eigenvalues --- 0.16220 0.20260 0.21609 0.21956 0.21978 Eigenvalues --- 0.21998 0.22007 0.22021 0.22176 0.22623 Eigenvalues --- 0.23171 0.23378 0.23547 0.23623 0.24511 Eigenvalues --- 0.24586 0.25032 0.25665 0.26003 0.26711 Eigenvalues --- 0.28577 0.29329 0.29418 0.29975 0.30474 Eigenvalues --- 0.31172 0.32940 0.33059 0.33889 0.34346 Eigenvalues --- 0.34590 0.34973 0.35052 0.35063 0.35083 Eigenvalues --- 0.35155 0.35183 0.35206 0.35218 0.35324 Eigenvalues --- 0.35769 0.35862 0.35910 0.35936 0.35963 Eigenvalues --- 0.35970 0.35981 0.35998 0.36005 0.36008 Eigenvalues --- 0.36011 0.36027 0.36032 0.36100 0.36256 Eigenvalues --- 0.36547 0.37057 0.39328 0.40122 0.43507 Eigenvalues --- 0.43564 0.43583 0.43622 0.43650 0.43959 Eigenvalues --- 0.45040 0.47314 0.47495 0.47663 0.47925 Eigenvalues --- 0.48045 0.48156 0.48281 0.48360 0.48430 Eigenvalues --- 0.48537 0.48618 0.49185 0.54802 0.58796 Eigenvalues --- 0.74755 0.91861 0.94870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.55255013D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60029 -0.50140 -0.73926 0.41771 0.14379 RFO-DIIS coefs: 0.17490 -0.06028 -0.03576 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00909971 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90440 0.00002 0.00001 -0.00002 -0.00002 2.90438 R2 2.90256 -0.00003 0.00004 -0.00009 -0.00005 2.90251 R3 2.89852 -0.00000 0.00003 -0.00011 -0.00008 2.89844 R4 2.80773 0.00003 -0.00010 0.00017 0.00007 2.80780 R5 2.06394 0.00001 -0.00003 0.00005 0.00003 2.06397 R6 2.05858 -0.00000 -0.00000 -0.00002 -0.00002 2.05855 R7 2.06418 0.00000 -0.00002 0.00002 0.00000 2.06418 R8 2.06355 0.00003 -0.00001 0.00003 0.00003 2.06357 R9 2.05804 0.00000 -0.00001 -0.00001 -0.00001 2.05803 R10 2.06375 0.00003 -0.00004 0.00009 0.00005 2.06380 R11 2.06460 0.00000 -0.00001 0.00002 0.00001 2.06461 R12 2.06133 0.00001 -0.00001 0.00004 0.00002 2.06135 R13 2.06507 0.00001 -0.00002 0.00002 0.00001 2.06507 R14 2.53484 0.00003 -0.00008 0.00001 -0.00007 2.53477 R15 1.92383 0.00004 -0.00004 0.00004 0.00000 1.92384 R16 2.93686 0.00003 -0.00013 0.00003 -0.00010 2.93676 R17 2.32902 0.00005 0.00004 0.00005 0.00010 2.32912 R18 2.89338 -0.00002 -0.00001 -0.00010 -0.00011 2.89326 R19 2.81162 -0.00002 0.00022 -0.00016 0.00007 2.81169 R20 2.05692 -0.00002 0.00000 0.00001 0.00001 2.05694 R21 2.63399 0.00002 -0.00012 0.00010 -0.00002 2.63397 R22 2.64181 -0.00006 0.00004 -0.00011 -0.00007 2.64174 R23 2.63309 -0.00001 0.00003 -0.00001 0.00003 2.63311 R24 2.04452 0.00002 0.00001 0.00004 0.00005 2.04458 R25 2.62626 0.00004 -0.00007 0.00007 0.00000 2.62626 R26 2.04757 0.00001 -0.00001 0.00002 0.00001 2.04757 R27 2.63205 0.00000 0.00004 -0.00001 0.00003 2.63208 R28 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R29 2.62600 0.00004 -0.00007 0.00009 0.00001 2.62601 R30 2.04765 0.00001 -0.00001 0.00001 0.00000 2.04766 R31 2.04746 -0.00002 -0.00003 -0.00004 -0.00008 2.04738 R32 2.79518 0.00004 -0.00032 0.00018 -0.00014 2.79504 R33 2.57256 -0.00007 -0.00011 -0.00019 -0.00030 2.57226 R34 2.86835 0.00001 0.00019 -0.00015 0.00003 2.86838 R35 2.05745 -0.00003 -0.00005 -0.00010 -0.00014 2.05731 R36 2.05988 -0.00003 0.00005 -0.00005 0.00000 2.05988 R37 2.63499 0.00006 -0.00009 0.00007 -0.00002 2.63497 R38 2.63881 -0.00002 0.00014 -0.00007 0.00007 2.63888 R39 2.63079 -0.00001 0.00010 -0.00003 0.00008 2.63086 R40 2.04548 0.00002 -0.00004 0.00004 -0.00000 2.04548 R41 2.62992 0.00002 -0.00013 0.00006 -0.00007 2.62985 R42 2.04780 0.00000 -0.00002 0.00001 -0.00001 2.04780 R43 2.63065 0.00001 0.00007 0.00000 0.00007 2.63072 R44 2.04730 0.00001 -0.00001 0.00002 0.00001 2.04731 R45 2.62896 0.00003 -0.00013 0.00008 -0.00006 2.62890 R46 2.04769 0.00000 -0.00001 0.00001 0.00000 2.04770 R47 2.04967 0.00001 0.00000 0.00002 0.00002 2.04969 R48 2.84016 0.00001 0.00030 0.00006 0.00036 2.84052 R49 2.33626 0.00013 -0.00019 0.00017 -0.00002 2.33624 R50 2.63858 0.00000 -0.00017 0.00003 -0.00014 2.63844 R51 2.63758 0.00003 0.00002 0.00005 0.00007 2.63765 R52 2.62623 0.00003 0.00007 0.00004 0.00011 2.62634 R53 2.04658 -0.00000 0.00003 -0.00001 0.00002 2.04660 R54 2.63188 -0.00001 -0.00005 -0.00001 -0.00006 2.63182 R55 2.04701 0.00000 -0.00001 0.00001 0.00001 2.04702 R56 2.62978 0.00002 -0.00000 0.00002 0.00002 2.62980 R57 2.04715 0.00001 -0.00001 0.00002 0.00001 2.04716 R58 2.62936 -0.00000 0.00001 -0.00000 0.00001 2.62937 R59 2.04700 0.00000 -0.00000 0.00001 0.00001 2.04701 R60 2.04706 -0.00001 0.00009 -0.00005 0.00004 2.04711 A1 1.93002 0.00002 -0.00004 0.00024 0.00020 1.93022 A2 1.91468 -0.00002 0.00014 -0.00028 -0.00014 1.91454 A3 1.92500 0.00003 -0.00030 0.00046 0.00016 1.92515 A4 1.91409 0.00000 0.00006 -0.00022 -0.00016 1.91393 A5 1.92705 -0.00003 0.00010 -0.00001 0.00008 1.92713 A6 1.85145 -0.00000 0.00005 -0.00021 -0.00016 1.85129 A7 1.91558 0.00000 0.00004 -0.00002 0.00003 1.91561 A8 1.93783 0.00000 -0.00004 0.00003 -0.00000 1.93782 A9 1.93122 -0.00000 0.00001 -0.00004 -0.00003 1.93119 A10 1.89356 -0.00000 -0.00004 0.00001 -0.00003 1.89352 A11 1.88623 -0.00000 0.00003 -0.00004 -0.00001 1.88622 A12 1.89825 0.00000 -0.00001 0.00006 0.00005 1.89830 A13 1.93175 -0.00002 0.00004 -0.00012 -0.00009 1.93167 A14 1.93953 0.00001 0.00001 0.00004 0.00005 1.93958 A15 1.91318 0.00000 -0.00016 0.00016 0.00000 1.91318 A16 1.89827 0.00001 -0.00011 0.00008 -0.00003 1.89824 A17 1.88573 0.00000 0.00014 -0.00009 0.00005 1.88578 A18 1.89417 -0.00001 0.00008 -0.00007 0.00001 1.89419 A19 1.93849 -0.00001 0.00004 -0.00007 -0.00004 1.93845 A20 1.91760 -0.00000 0.00004 -0.00008 -0.00004 1.91756 A21 1.93863 0.00002 -0.00003 0.00008 0.00005 1.93868 A22 1.88764 0.00001 -0.00002 0.00000 -0.00002 1.88762 A23 1.89383 0.00000 -0.00004 0.00009 0.00006 1.89389 A24 1.88610 -0.00001 0.00001 -0.00002 -0.00002 1.88608 A25 2.21209 0.00004 0.00018 0.00012 0.00029 2.21238 A26 2.05810 -0.00000 0.00002 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-0.00023 -0.08477 D126 0.02503 -0.00001 -0.00031 0.00011 -0.00020 0.02483 D127 -3.12039 -0.00001 -0.00030 -0.00009 -0.00040 -3.12079 D128 -3.04050 -0.00000 -0.00006 -0.00006 -0.00012 -3.04062 D129 0.07750 -0.00000 0.00045 -0.00007 0.00038 0.07789 D130 -0.00761 0.00000 0.00001 0.00009 0.00010 -0.00751 D131 3.11039 0.00000 0.00052 0.00008 0.00060 3.11100 D132 -0.02248 0.00000 0.00032 -0.00021 0.00011 -0.02237 D133 3.12628 -0.00000 0.00015 -0.00013 0.00002 3.12630 D134 3.12297 0.00000 0.00031 -0.00001 0.00030 3.12327 D135 -0.01145 0.00000 0.00015 0.00007 0.00022 -0.01124 D136 0.00237 0.00000 -0.00002 0.00011 0.00009 0.00246 D137 -3.13287 -0.00000 -0.00008 0.00006 -0.00001 -3.13288 D138 3.13676 0.00000 0.00014 0.00004 0.00018 3.13694 D139 0.00153 -0.00000 0.00009 -0.00001 0.00007 0.00160 D140 0.01505 -0.00000 -0.00028 0.00008 -0.00019 0.01486 D141 -3.12467 -0.00000 -0.00028 -0.00005 -0.00033 -3.12500 D142 -3.13289 0.00000 -0.00022 0.00013 -0.00009 -3.13298 D143 0.01057 0.00000 -0.00022 -0.00000 -0.00023 0.01034 D144 -0.01239 -0.00000 0.00028 -0.00018 0.00010 -0.01229 D145 -3.13058 -0.00000 -0.00022 -0.00018 -0.00040 -3.13098 D146 3.12734 -0.00000 0.00028 -0.00005 0.00024 3.12757 D147 0.00915 -0.00000 -0.00022 -0.00005 -0.00027 0.00888 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.031913 0.001800 NO RMS Displacement 0.009107 0.001200 NO Predicted change in Energy=-1.086463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314990 2.727465 1.148697 2 6 0 -3.835297 2.813149 0.940180 3 1 0 -4.221805 3.720317 1.409833 4 1 0 -4.083509 2.840386 -0.120155 5 1 0 -4.335572 1.955904 1.396262 6 6 0 -1.616575 3.953753 0.542436 7 1 0 -0.539844 3.910870 0.719259 8 1 0 -1.793152 4.015633 -0.530431 9 1 0 -2.000340 4.862885 1.010330 10 6 0 -2.002746 2.644570 2.648079 11 1 0 -0.926206 2.577435 2.821879 12 1 0 -2.373653 3.537022 3.153891 13 1 0 -2.482428 1.773838 3.101864 14 7 0 -1.781823 1.477531 0.547803 15 6 0 -1.835985 1.121325 -0.744242 16 6 0 -1.255025 -0.271541 -1.115089 17 6 0 -2.213666 -1.432445 -0.836838 18 6 0 -3.501659 -1.236958 -0.341223 19 6 0 -4.371716 -2.312728 -0.176178 20 6 0 -3.966573 -3.600589 -0.505872 21 6 0 -2.684867 -3.804837 -1.011348 22 6 0 -1.821017 -2.729488 -1.180006 23 1 0 -0.831128 -2.904646 -1.584048 24 1 0 -2.358393 -4.802353 -1.280623 25 1 0 -4.641824 -4.437435 -0.374091 26 1 0 -5.367020 -2.138527 0.215048 27 1 0 -3.840520 -0.244716 -0.074331 28 7 0 0.135742 -0.541820 -0.660663 29 6 0 1.220857 -0.400855 -1.655804 30 6 0 2.199133 0.736514 -1.424867 31 6 0 1.821504 1.944541 -0.839787 32 6 0 2.738701 2.982980 -0.703426 33 6 0 4.046163 2.828826 -1.154526 34 6 0 4.431744 1.625912 -1.739603 35 6 0 3.514490 0.588107 -1.869657 36 1 0 3.826182 -0.349321 -2.317476 37 1 0 5.449085 1.491296 -2.087555 38 1 0 4.759732 3.636834 -1.046458 39 1 0 2.429332 3.914245 -0.243720 40 1 0 0.810107 2.079035 -0.478377 41 1 0 1.774620 -1.334706 -1.736358 42 1 0 0.734372 -0.255720 -2.620408 43 6 0 0.382078 -0.911943 0.625858 44 6 0 1.736715 -1.449051 0.994501 45 6 0 2.471103 -0.795774 1.986110 46 6 0 3.683326 -1.320178 2.418605 47 6 0 4.158300 -2.514874 1.883157 48 6 0 3.417809 -3.181445 0.911565 49 6 0 2.213969 -2.647804 0.462122 50 1 0 1.640661 -3.179910 -0.287332 51 1 0 3.774863 -4.118854 0.502711 52 1 0 5.099317 -2.927526 2.226323 53 1 0 4.253968 -0.799822 3.178208 54 1 0 2.092977 0.124344 2.414270 55 8 0 -0.482647 -0.830542 1.505645 56 1 0 -1.175484 -0.201219 -2.198384 57 8 0 -2.321319 1.805481 -1.647282 58 1 0 -1.414690 0.765425 1.175931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1888599 0.1353515 0.1012173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.6355735982 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.24D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000343 0.000032 0.000444 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46641747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3454 2245. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 8.23D-14 for 3845 3789. Error on total polarization charges = 0.02360 SCF Done: E(RB3LYP) = -1267.99646967 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000009353 0.000008573 0.000031401 2 6 -0.000001007 -0.000005858 -0.000003540 3 1 0.000000121 0.000001810 -0.000004134 4 1 -0.000007853 0.000005506 0.000014515 5 1 -0.000007734 0.000003991 0.000000222 6 6 -0.000060704 -0.000019317 -0.000000897 7 1 0.000011335 -0.000006646 -0.000008781 8 1 -0.000000087 0.000011222 0.000012872 9 1 0.000003507 0.000008637 0.000008299 10 6 0.000015629 -0.000010922 -0.000017114 11 1 -0.000002352 0.000002195 -0.000002194 12 1 0.000004744 0.000000349 0.000002555 13 1 0.000006314 -0.000008953 -0.000000100 14 7 0.000077108 0.000109338 -0.000048552 15 6 0.000017868 -0.000015825 0.000093338 16 6 -0.000024776 -0.000003137 -0.000119249 17 6 -0.000131052 0.000030482 -0.000105849 18 6 0.000008908 -0.000011104 0.000059974 19 6 0.000040986 0.000025596 0.000006304 20 6 -0.000041035 -0.000009166 -0.000034360 21 6 -0.000013475 -0.000032358 0.000036166 22 6 0.000073843 0.000000707 0.000022773 23 1 -0.000017907 0.000000729 0.000008651 24 1 0.000002631 -0.000001034 -0.000014152 25 1 0.000001441 -0.000005329 0.000001523 26 1 0.000003651 -0.000004130 0.000001391 27 1 -0.000004426 -0.000014961 0.000009173 28 7 0.000067572 0.000016387 0.000116856 29 6 -0.000078092 -0.000015052 -0.000036016 30 6 -0.000014790 0.000040762 -0.000040727 31 6 0.000021139 0.000004740 0.000013803 32 6 -0.000001446 -0.000024133 0.000025941 33 6 -0.000013778 0.000010484 -0.000021473 34 6 0.000026458 0.000025879 0.000007236 35 6 -0.000014135 -0.000044106 0.000023887 36 1 -0.000006489 0.000006499 -0.000005873 37 1 -0.000002389 -0.000001689 -0.000006151 38 1 0.000000700 0.000005489 0.000000884 39 1 0.000001501 0.000012139 0.000000090 40 1 0.000003530 -0.000006777 -0.000025182 41 1 0.000017696 -0.000004970 0.000029239 42 1 -0.000004442 -0.000003126 -0.000005162 43 6 -0.000032368 0.000135729 -0.000077040 44 6 -0.000063209 -0.000042568 0.000043215 45 6 0.000021853 0.000034563 0.000043338 46 6 -0.000009918 -0.000005731 -0.000030789 47 6 0.000038107 -0.000006237 -0.000014630 48 6 -0.000014955 0.000004685 0.000029075 49 6 0.000019694 0.000009244 -0.000036906 50 1 -0.000003579 -0.000019133 -0.000029457 51 1 0.000001790 -0.000003384 0.000000149 52 1 -0.000000544 0.000007143 -0.000004167 53 1 0.000007731 0.000000292 0.000004929 54 1 0.000003342 -0.000007574 -0.000004865 55 8 0.000036825 -0.000120720 0.000020901 56 1 0.000029668 -0.000007458 0.000024590 57 8 0.000019040 -0.000012861 -0.000005223 58 1 -0.000021543 -0.000048913 0.000009293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135729 RMS 0.000034198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145358 RMS 0.000021755 Search for a local minimum. Step number 26 out of a maximum of 319 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.55D-06 DEPred=-1.09D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 3.1624D-01 1.1290D-01 Trust test= 1.43D+00 RLast= 3.76D-02 DXMaxT set to 1.88D-01 ITU= 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 0 0 0 0 0 Eigenvalues --- 0.00022 0.00191 0.00209 0.00355 0.00369 Eigenvalues --- 0.00405 0.00700 0.00747 0.00885 0.01307 Eigenvalues --- 0.01528 0.01661 0.01736 0.01797 0.02060 Eigenvalues --- 0.02129 0.02211 0.02254 0.02270 0.02272 Eigenvalues --- 0.02280 0.02283 0.02292 0.02294 0.02295 Eigenvalues --- 0.02297 0.02299 0.02300 0.02301 0.02303 Eigenvalues --- 0.02305 0.02307 0.02307 0.02309 0.02313 Eigenvalues --- 0.02320 0.02330 0.02350 0.02431 0.03096 Eigenvalues --- 0.03369 0.04285 0.04759 0.05386 0.05500 Eigenvalues --- 0.05528 0.05547 0.05637 0.05680 0.05684 Eigenvalues --- 0.05726 0.05777 0.06020 0.06374 0.06580 Eigenvalues --- 0.07041 0.07628 0.10886 0.14446 0.14782 Eigenvalues --- 0.15296 0.15702 0.15880 0.15960 0.15969 Eigenvalues --- 0.15980 0.15989 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16002 0.16004 0.16010 0.16012 Eigenvalues --- 0.16015 0.16042 0.16045 0.16066 0.16170 Eigenvalues --- 0.16221 0.20597 0.21623 0.21943 0.21993 Eigenvalues --- 0.21997 0.22010 0.22048 0.22178 0.22768 Eigenvalues --- 0.23251 0.23359 0.23555 0.23791 0.24072 Eigenvalues --- 0.24905 0.25087 0.25465 0.26144 0.26586 Eigenvalues --- 0.28695 0.29399 0.29446 0.29995 0.30618 Eigenvalues --- 0.32428 0.32907 0.33169 0.33912 0.34255 Eigenvalues --- 0.34569 0.34942 0.35051 0.35063 0.35078 Eigenvalues --- 0.35145 0.35183 0.35207 0.35219 0.35379 Eigenvalues --- 0.35765 0.35882 0.35905 0.35914 0.35963 Eigenvalues --- 0.35968 0.35981 0.35998 0.36005 0.36007 Eigenvalues --- 0.36011 0.36026 0.36032 0.36081 0.36283 Eigenvalues --- 0.36622 0.37089 0.38897 0.41916 0.43535 Eigenvalues --- 0.43569 0.43580 0.43610 0.43713 0.44214 Eigenvalues --- 0.44901 0.47315 0.47458 0.47763 0.47888 Eigenvalues --- 0.48022 0.48112 0.48284 0.48366 0.48451 Eigenvalues --- 0.48532 0.48616 0.49054 0.55345 0.58709 Eigenvalues --- 0.75535 0.91311 0.95050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.89546740D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04858 -0.38505 -0.06400 0.01733 -1.03255 RFO-DIIS coefs: -0.02633 0.43530 0.08256 -0.07585 0.00000 Iteration 1 RMS(Cart)= 0.02042304 RMS(Int)= 0.00008730 Iteration 2 RMS(Cart)= 0.00026588 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90438 0.00000 0.00009 -0.00004 0.00004 2.90442 R2 2.90251 -0.00003 0.00009 -0.00013 -0.00004 2.90247 R3 2.89844 0.00004 -0.00020 0.00016 -0.00004 2.89840 R4 2.80780 -0.00001 0.00018 -0.00015 0.00003 2.80783 R5 2.06397 -0.00000 0.00001 -0.00002 -0.00001 2.06396 R6 2.05855 0.00001 -0.00004 0.00004 0.00000 2.05856 R7 2.06418 -0.00000 0.00001 -0.00001 -0.00001 2.06417 R8 2.06357 0.00001 -0.00003 0.00002 -0.00001 2.06356 R9 2.05803 0.00001 -0.00008 0.00004 -0.00004 2.05798 R10 2.06380 0.00001 -0.00000 0.00002 0.00002 2.06382 R11 2.06461 0.00000 -0.00000 0.00000 0.00000 2.06461 R12 2.06135 0.00000 -0.00001 0.00001 -0.00000 2.06135 R13 2.06507 0.00001 -0.00001 0.00001 0.00000 2.06507 R14 2.53477 0.00002 -0.00000 -0.00001 -0.00001 2.53476 R15 1.92384 0.00003 -0.00007 0.00006 -0.00001 1.92383 R16 2.93676 0.00010 -0.00038 0.00044 0.00006 2.93682 R17 2.32912 -0.00001 0.00001 -0.00004 -0.00003 2.32909 R18 2.89326 0.00004 -0.00004 0.00018 0.00015 2.89341 R19 2.81169 -0.00002 0.00025 -0.00004 0.00020 2.81189 R20 2.05694 -0.00001 -0.00004 0.00002 -0.00002 2.05692 R21 2.63397 0.00006 -0.00018 0.00015 -0.00004 2.63393 R22 2.64174 -0.00004 0.00009 -0.00012 -0.00003 2.64171 R23 2.63311 -0.00002 0.00009 -0.00005 0.00004 2.63315 R24 2.04458 -0.00000 0.00004 -0.00002 0.00003 2.04460 R25 2.62626 0.00003 -0.00009 0.00006 -0.00003 2.62623 R26 2.04757 0.00000 -0.00001 0.00001 -0.00000 2.04757 R27 2.63208 -0.00002 0.00010 -0.00008 0.00003 2.63211 R28 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R29 2.62601 0.00003 -0.00012 0.00008 -0.00004 2.62597 R30 2.04766 0.00000 -0.00001 0.00001 -0.00000 2.04766 R31 2.04738 -0.00000 -0.00003 -0.00003 -0.00006 2.04732 R32 2.79504 0.00003 -0.00109 0.00009 -0.00100 2.79404 R33 2.57226 0.00003 -0.00036 0.00017 -0.00018 2.57207 R34 2.86838 0.00004 0.00029 0.00019 0.00047 2.86885 R35 2.05731 -0.00003 -0.00006 -0.00011 -0.00018 2.05713 R36 2.05988 -0.00000 0.00009 0.00001 0.00010 2.05998 R37 2.63497 0.00002 -0.00050 0.00007 -0.00042 2.63455 R38 2.63888 -0.00002 0.00042 -0.00003 0.00039 2.63927 R39 2.63086 -0.00000 0.00039 0.00002 0.00041 2.63127 R40 2.04548 -0.00001 -0.00007 -0.00003 -0.00011 2.04537 R41 2.62985 0.00002 -0.00037 -0.00002 -0.00038 2.62947 R42 2.04780 0.00000 -0.00002 0.00000 -0.00001 2.04778 R43 2.63072 -0.00001 0.00031 -0.00003 0.00028 2.63100 R44 2.04731 0.00000 -0.00001 0.00001 -0.00000 2.04731 R45 2.62890 0.00003 -0.00037 0.00001 -0.00036 2.62854 R46 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 R47 2.04969 0.00001 0.00008 0.00001 0.00010 2.04979 R48 2.84052 -0.00000 0.00055 0.00003 0.00058 2.84110 R49 2.33624 0.00012 -0.00028 0.00012 -0.00017 2.33607 R50 2.63844 0.00002 -0.00033 0.00009 -0.00023 2.63821 R51 2.63765 0.00002 0.00008 0.00002 0.00010 2.63774 R52 2.62634 0.00002 0.00021 -0.00002 0.00019 2.62652 R53 2.04660 -0.00000 0.00009 -0.00005 0.00004 2.04664 R54 2.63182 -0.00002 -0.00009 -0.00005 -0.00014 2.63168 R55 2.04702 0.00000 -0.00000 0.00000 -0.00000 2.04702 R56 2.62980 0.00003 0.00004 0.00001 0.00005 2.62985 R57 2.04716 0.00000 -0.00001 0.00000 -0.00000 2.04715 R58 2.62937 -0.00001 0.00002 -0.00003 -0.00001 2.62936 R59 2.04701 -0.00000 0.00001 -0.00001 -0.00000 2.04701 R60 2.04711 -0.00001 0.00014 -0.00003 0.00011 2.04722 A1 1.93022 0.00000 -0.00003 0.00006 0.00003 1.93025 A2 1.91454 -0.00000 -0.00015 0.00020 0.00005 1.91459 A3 1.92515 -0.00000 -0.00019 0.00002 -0.00017 1.92499 A4 1.91393 0.00001 -0.00011 0.00012 0.00001 1.91394 A5 1.92713 -0.00002 0.00075 -0.00059 0.00015 1.92729 A6 1.85129 0.00001 -0.00028 0.00020 -0.00008 1.85121 A7 1.91561 -0.00001 0.00018 -0.00012 0.00006 1.91567 A8 1.93782 0.00001 -0.00012 0.00007 -0.00004 1.93778 A9 1.93119 -0.00000 -0.00001 -0.00000 -0.00002 1.93117 A10 1.89352 -0.00000 -0.00008 0.00001 -0.00006 1.89346 A11 1.88622 0.00001 -0.00001 0.00005 0.00003 1.88626 A12 1.89830 -0.00001 0.00004 -0.00002 0.00003 1.89833 A13 1.93167 -0.00001 0.00041 -0.00032 0.00009 1.93176 A14 1.93958 0.00001 -0.00003 0.00005 0.00002 1.93960 A15 1.91318 0.00001 -0.00030 0.00018 -0.00012 1.91306 A16 1.89824 0.00001 -0.00024 0.00011 -0.00013 1.89811 A17 1.88578 -0.00000 -0.00002 0.00008 0.00006 1.88584 A18 1.89419 -0.00001 0.00017 -0.00009 0.00008 1.89427 A19 1.93845 -0.00000 0.00007 -0.00007 -0.00000 1.93845 A20 1.91756 0.00000 -0.00005 0.00001 -0.00004 1.91752 A21 1.93868 0.00001 -0.00009 0.00011 0.00002 1.93870 A22 1.88762 0.00000 0.00004 -0.00002 0.00002 1.88765 A23 1.89389 -0.00000 0.00002 -0.00001 0.00001 1.89390 A24 1.88608 -0.00001 0.00001 -0.00003 -0.00002 1.88607 A25 2.21238 -0.00003 0.00027 -0.00022 0.00004 2.21242 A26 2.05818 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D125 -0.08477 0.00002 -0.00062 0.00055 -0.00007 -0.08484 D126 0.02483 -0.00000 -0.00067 0.00021 -0.00046 0.02438 D127 -3.12079 0.00000 -0.00063 0.00021 -0.00042 -3.12121 D128 -3.04062 0.00000 0.00006 -0.00048 -0.00042 -3.04104 D129 0.07789 -0.00001 0.00070 -0.00056 0.00014 0.07803 D130 -0.00751 -0.00000 0.00023 -0.00021 0.00002 -0.00750 D131 3.11100 -0.00001 0.00088 -0.00030 0.00058 3.11157 D132 -0.02237 0.00000 0.00054 -0.00003 0.00051 -0.02187 D133 3.12630 0.00000 0.00040 -0.00011 0.00029 3.12660 D134 3.12327 0.00000 0.00050 -0.00003 0.00047 3.12374 D135 -0.01124 -0.00000 0.00036 -0.00011 0.00025 -0.01098 D136 0.00246 -0.00000 0.00004 -0.00015 -0.00011 0.00235 D137 -3.13288 -0.00000 -0.00006 -0.00013 -0.00019 -3.13307 D138 3.13694 -0.00000 0.00017 -0.00007 0.00010 3.13704 D139 0.00160 -0.00000 0.00008 -0.00006 0.00002 0.00162 D140 0.01486 0.00000 -0.00047 0.00014 -0.00033 0.01453 D141 -3.12500 0.00000 -0.00054 0.00017 -0.00037 -3.12537 D142 -3.13298 0.00000 -0.00038 0.00013 -0.00025 -3.13323 D143 0.01034 0.00000 -0.00045 0.00016 -0.00029 0.01005 D144 -0.01229 0.00000 0.00033 0.00004 0.00037 -0.01192 D145 -3.13098 0.00001 -0.00030 0.00012 -0.00018 -3.13117 D146 3.12757 -0.00000 0.00040 0.00001 0.00042 3.12799 D147 0.00888 0.00001 -0.00023 0.00009 -0.00014 0.00875 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.098233 0.001800 NO RMS Displacement 0.020474 0.001200 NO Predicted change in Energy=-1.818742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309942 2.722814 1.163392 2 6 0 -3.828557 2.815892 0.945733 3 1 0 -4.214528 3.721609 1.418606 4 1 0 -4.069818 2.850848 -0.115980 5 1 0 -4.335106 1.957766 1.393140 6 6 0 -1.602814 3.950220 0.569672 7 1 0 -0.527307 3.901561 0.752319 8 1 0 -1.772847 4.020235 -0.503729 9 1 0 -1.985506 4.857684 1.041683 10 6 0 -2.007576 2.628805 2.664120 11 1 0 -0.932426 2.556404 2.844296 12 1 0 -2.378337 3.519313 3.173447 13 1 0 -2.493443 1.756951 3.109087 14 7 0 -1.778087 1.474581 0.557779 15 6 0 -1.824793 1.127266 -0.736969 16 6 0 -1.247884 -0.265832 -1.113369 17 6 0 -2.212471 -1.424393 -0.845678 18 6 0 -3.504314 -1.225280 -0.361720 19 6 0 -4.379496 -2.298375 -0.206477 20 6 0 -3.975745 -3.587037 -0.534668 21 6 0 -2.690148 -3.794821 -1.028733 22 6 0 -1.821103 -2.722175 -1.187447 23 1 0 -0.828033 -2.899866 -1.582385 24 1 0 -2.364616 -4.793007 -1.296656 25 1 0 -4.655010 -4.421799 -0.410529 26 1 0 -5.377732 -2.121413 0.175936 27 1 0 -3.842322 -0.232313 -0.096392 28 7 0 0.139978 -0.544897 -0.655037 29 6 0 1.228527 -0.411542 -1.646683 30 6 0 2.199951 0.734523 -1.428525 31 6 0 1.824496 1.936216 -0.829696 32 6 0 2.736546 2.980897 -0.704757 33 6 0 4.036346 2.839046 -1.180723 34 6 0 4.419846 1.642066 -1.779531 35 6 0 3.508088 0.598354 -1.898461 36 1 0 3.818372 -0.334317 -2.357185 37 1 0 5.431570 1.516866 -2.146842 38 1 0 4.745847 3.651752 -1.081480 39 1 0 2.428899 3.907211 -0.234043 40 1 0 0.819402 2.061087 -0.447991 41 1 0 1.788062 -1.343206 -1.709477 42 1 0 0.746666 -0.284715 -2.616233 43 6 0 0.380437 -0.919572 0.631175 44 6 0 1.733908 -1.457775 1.003729 45 6 0 2.472751 -0.796945 1.986813 46 6 0 3.683623 -1.321897 2.422734 47 6 0 4.152821 -2.523940 1.898951 48 6 0 3.407931 -3.197579 0.935595 49 6 0 2.205269 -2.663994 0.482955 50 1 0 1.628542 -3.201457 -0.260110 51 1 0 3.760676 -4.140451 0.535659 52 1 0 5.092806 -2.936754 2.244734 53 1 0 4.257723 -0.795931 3.175837 54 1 0 2.099492 0.129352 2.405874 55 8 0 -0.487582 -0.840689 1.507818 56 1 0 -1.163622 -0.189231 -2.195869 57 8 0 -2.300830 1.819599 -1.638704 58 1 0 -1.417518 0.757100 1.183580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1882229 0.1352404 0.1013426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.9504481088 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.00D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001117 0.000160 0.000639 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46949808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3418. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2942 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3426. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3321 1638. Error on total polarization charges = 0.02362 SCF Done: E(RB3LYP) = -1267.99647090 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000009254 -0.000001309 0.000040107 2 6 0.000003026 0.000001259 -0.000014553 3 1 0.000003195 0.000000286 -0.000009151 4 1 -0.000009924 0.000007287 0.000015973 5 1 -0.000010799 0.000005076 -0.000000706 6 6 -0.000057024 -0.000021120 0.000000335 7 1 0.000011419 -0.000015721 -0.000008970 8 1 -0.000002871 0.000014930 0.000020017 9 1 -0.000000910 0.000016528 0.000006525 10 6 0.000027438 -0.000018777 -0.000013376 11 1 -0.000000294 0.000001346 -0.000003196 12 1 0.000007911 -0.000000055 0.000000054 13 1 0.000006697 -0.000010611 -0.000000217 14 7 0.000066558 0.000115366 -0.000062074 15 6 0.000048234 0.000005106 0.000080830 16 6 -0.000058352 -0.000012792 -0.000151170 17 6 -0.000140883 0.000048956 -0.000123691 18 6 0.000016766 -0.000040972 0.000069273 19 6 0.000055008 0.000034500 0.000012573 20 6 -0.000055943 -0.000006483 -0.000046915 21 6 -0.000014179 -0.000051362 0.000048999 22 6 0.000102934 0.000017379 0.000023042 23 1 -0.000039439 0.000010291 0.000007853 24 1 0.000003159 0.000001755 -0.000015884 25 1 0.000003167 -0.000006710 0.000001957 26 1 0.000002043 -0.000004999 0.000003022 27 1 -0.000006173 -0.000018536 0.000011967 28 7 0.000105370 0.000015971 0.000149303 29 6 -0.000085559 -0.000020291 -0.000039285 30 6 -0.000001499 0.000015425 -0.000027830 31 6 0.000008356 -0.000007325 -0.000005405 32 6 -0.000007880 -0.000028949 0.000032449 33 6 -0.000015069 0.000023730 -0.000016178 34 6 0.000026085 0.000024358 -0.000002254 35 6 -0.000006217 -0.000054424 0.000014778 36 1 -0.000005759 0.000017686 -0.000007405 37 1 -0.000004510 0.000001443 -0.000005117 38 1 0.000001966 0.000000771 -0.000002467 39 1 0.000005887 0.000009434 -0.000001318 40 1 -0.000003379 0.000003933 -0.000012261 41 1 0.000012633 0.000003749 0.000037550 42 1 -0.000011185 0.000001083 -0.000000418 43 6 -0.000003685 0.000164533 -0.000121310 44 6 -0.000143056 -0.000057370 0.000078699 45 6 0.000041961 0.000040032 0.000033340 46 6 -0.000006666 -0.000001792 -0.000025944 47 6 0.000034888 -0.000011939 -0.000023425 48 6 -0.000010181 0.000002421 0.000026956 49 6 0.000039902 0.000016780 -0.000043415 50 1 -0.000004009 -0.000028887 -0.000030278 51 1 -0.000000637 -0.000004102 0.000002070 52 1 -0.000002743 0.000009086 -0.000003853 53 1 0.000009929 -0.000001217 0.000005793 54 1 0.000002311 -0.000011383 -0.000006345 55 8 0.000043433 -0.000127861 0.000062878 56 1 0.000035098 0.000002093 0.000022328 57 8 0.000015600 -0.000030864 0.000000760 58 1 -0.000022895 -0.000036740 0.000014978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164533 RMS 0.000041960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182479 RMS 0.000024973 Search for a local minimum. Step number 27 out of a maximum of 319 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.23D-06 DEPred=-1.82D-06 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 3.1624D-01 3.0735D-01 Trust test= 6.77D-01 RLast= 1.02D-01 DXMaxT set to 3.07D-01 ITU= 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 ITU= -1 1 0 0 0 0 0 Eigenvalues --- 0.00012 0.00175 0.00243 0.00355 0.00380 Eigenvalues --- 0.00406 0.00685 0.00712 0.00858 0.01305 Eigenvalues --- 0.01526 0.01649 0.01708 0.01785 0.01952 Eigenvalues --- 0.02140 0.02209 0.02253 0.02272 0.02272 Eigenvalues --- 0.02279 0.02283 0.02292 0.02294 0.02294 Eigenvalues --- 0.02297 0.02299 0.02300 0.02302 0.02303 Eigenvalues --- 0.02304 0.02306 0.02308 0.02309 0.02314 Eigenvalues --- 0.02316 0.02335 0.02349 0.02385 0.03128 Eigenvalues --- 0.03390 0.04302 0.04765 0.05376 0.05502 Eigenvalues --- 0.05528 0.05541 0.05654 0.05681 0.05691 Eigenvalues --- 0.05729 0.05800 0.06029 0.06392 0.06573 Eigenvalues --- 0.07030 0.07601 0.10925 0.14433 0.14730 Eigenvalues --- 0.15310 0.15705 0.15876 0.15957 0.15971 Eigenvalues --- 0.15974 0.15987 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16006 0.16010 0.16012 Eigenvalues --- 0.16016 0.16040 0.16048 0.16057 0.16187 Eigenvalues --- 0.16221 0.21075 0.21612 0.21945 0.21985 Eigenvalues --- 0.21997 0.22012 0.22054 0.22133 0.22692 Eigenvalues --- 0.22926 0.23343 0.23429 0.23680 0.24122 Eigenvalues --- 0.24877 0.25017 0.25491 0.25933 0.26581 Eigenvalues --- 0.28979 0.29376 0.29460 0.30038 0.30493 Eigenvalues --- 0.31930 0.32901 0.33010 0.33925 0.34098 Eigenvalues --- 0.34567 0.34919 0.35053 0.35064 0.35078 Eigenvalues --- 0.35145 0.35183 0.35208 0.35226 0.35324 Eigenvalues --- 0.35790 0.35882 0.35900 0.35923 0.35963 Eigenvalues --- 0.35968 0.35982 0.35998 0.36005 0.36008 Eigenvalues --- 0.36011 0.36027 0.36031 0.36094 0.36292 Eigenvalues --- 0.36475 0.37137 0.39711 0.41907 0.43559 Eigenvalues --- 0.43567 0.43587 0.43628 0.43718 0.44197 Eigenvalues --- 0.45021 0.47363 0.47426 0.47748 0.47884 Eigenvalues --- 0.48001 0.48069 0.48264 0.48391 0.48441 Eigenvalues --- 0.48531 0.48547 0.49063 0.55225 0.58862 Eigenvalues --- 0.75494 0.90856 0.94830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.32682972D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.37412 3.00000 -1.10875 -0.53643 0.01931 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02080883 RMS(Int)= 0.00012279 Iteration 2 RMS(Cart)= 0.00030641 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90442 -0.00001 -0.00004 0.00010 0.00006 2.90449 R2 2.90247 -0.00003 0.00001 -0.00008 -0.00007 2.90240 R3 2.89840 0.00006 -0.00007 0.00001 -0.00006 2.89834 R4 2.80783 -0.00001 0.00016 -0.00004 0.00013 2.80796 R5 2.06396 -0.00000 0.00003 -0.00002 0.00001 2.06397 R6 2.05856 0.00002 -0.00003 0.00004 0.00001 2.05857 R7 2.06417 0.00000 0.00001 -0.00001 0.00000 2.06417 R8 2.06356 0.00001 0.00001 -0.00001 -0.00000 2.06356 R9 2.05798 0.00002 0.00001 -0.00007 -0.00006 2.05792 R10 2.06382 0.00000 0.00003 0.00001 0.00003 2.06385 R11 2.06461 0.00000 0.00000 -0.00001 -0.00000 2.06461 R12 2.06135 0.00001 0.00002 -0.00002 0.00000 2.06135 R13 2.06507 0.00001 0.00000 0.00001 0.00001 2.06509 R14 2.53476 0.00000 0.00007 0.00004 0.00011 2.53487 R15 1.92383 0.00002 0.00003 0.00001 0.00004 1.92386 R16 2.93682 0.00010 -0.00037 0.00044 0.00007 2.93689 R17 2.32909 -0.00002 0.00006 -0.00016 -0.00011 2.32899 R18 2.89341 0.00004 -0.00028 0.00043 0.00014 2.89355 R19 2.81189 -0.00007 -0.00007 0.00026 0.00019 2.81208 R20 2.05692 -0.00001 0.00002 -0.00008 -0.00005 2.05686 R21 2.63393 0.00010 -0.00008 0.00008 -0.00000 2.63392 R22 2.64171 -0.00005 0.00004 -0.00009 -0.00004 2.64167 R23 2.63315 -0.00002 0.00003 -0.00000 0.00003 2.63318 R24 2.04460 -0.00000 0.00002 -0.00000 0.00002 2.04463 R25 2.62623 0.00004 -0.00001 0.00001 -0.00000 2.62622 R26 2.04757 0.00001 0.00001 -0.00000 0.00000 2.04757 R27 2.63211 -0.00003 0.00005 -0.00002 0.00003 2.63214 R28 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R29 2.62597 0.00005 -0.00000 -0.00003 -0.00003 2.62594 R30 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R31 2.04732 0.00001 0.00001 -0.00004 -0.00003 2.04728 R32 2.79404 0.00003 0.00009 -0.00119 -0.00110 2.79293 R33 2.57207 0.00002 -0.00006 -0.00012 -0.00018 2.57189 R34 2.86885 0.00002 -0.00031 0.00080 0.00049 2.86934 R35 2.05713 -0.00004 0.00014 -0.00027 -0.00013 2.05700 R36 2.05998 0.00001 -0.00003 0.00011 0.00008 2.06006 R37 2.63455 0.00000 0.00001 -0.00049 -0.00048 2.63406 R38 2.63927 -0.00000 -0.00006 0.00046 0.00039 2.63966 R39 2.63127 -0.00001 -0.00007 0.00052 0.00045 2.63172 R40 2.04537 -0.00001 0.00006 -0.00016 -0.00010 2.04527 R41 2.62947 0.00003 0.00008 -0.00048 -0.00040 2.62907 R42 2.04778 0.00001 0.00001 -0.00001 -0.00001 2.04778 R43 2.63100 -0.00001 0.00001 0.00031 0.00032 2.63133 R44 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 R45 2.62854 0.00003 0.00006 -0.00043 -0.00037 2.62817 R46 2.04770 0.00001 0.00000 0.00001 0.00001 2.04771 R47 2.04979 0.00001 -0.00002 0.00015 0.00013 2.04992 R48 2.84110 -0.00001 -0.00021 0.00076 0.00055 2.84165 R49 2.33607 0.00015 0.00001 -0.00012 -0.00011 2.33597 R50 2.63821 0.00004 0.00003 -0.00028 -0.00026 2.63795 R51 2.63774 0.00000 0.00000 0.00012 0.00012 2.63787 R52 2.62652 0.00002 -0.00004 0.00026 0.00022 2.62675 R53 2.04664 -0.00000 0.00001 0.00003 0.00004 2.04667 R54 2.63168 -0.00001 0.00008 -0.00024 -0.00016 2.63152 R55 2.04702 0.00000 0.00001 -0.00001 -0.00000 2.04701 R56 2.62985 0.00003 -0.00002 0.00011 0.00009 2.62994 R57 2.04715 0.00000 0.00001 -0.00001 0.00000 2.04715 R58 2.62936 -0.00000 0.00002 -0.00004 -0.00002 2.62935 R59 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04701 R60 2.04722 -0.00001 -0.00005 0.00014 0.00009 2.04731 A1 1.93025 0.00001 -0.00001 0.00006 0.00005 1.93030 A2 1.91459 -0.00001 -0.00024 0.00025 0.00001 1.91460 A3 1.92499 0.00000 0.00016 -0.00021 -0.00005 1.92494 A4 1.91394 0.00001 -0.00012 0.00008 -0.00004 1.91390 A5 1.92729 -0.00002 0.00027 -0.00013 0.00015 1.92743 A6 1.85121 0.00002 -0.00008 -0.00005 -0.00013 1.85108 A7 1.91567 -0.00002 0.00001 0.00011 0.00012 1.91579 A8 1.93778 0.00001 0.00002 -0.00009 -0.00006 1.93772 A9 1.93117 -0.00000 -0.00002 -0.00000 -0.00002 1.93115 A10 1.89346 0.00000 0.00001 -0.00009 -0.00008 1.89338 A11 1.88626 0.00001 -0.00007 0.00009 0.00002 1.88628 A12 1.89833 -0.00001 0.00005 -0.00003 0.00002 1.89835 A13 1.93176 -0.00002 0.00014 -0.00001 0.00013 1.93189 A14 1.93960 0.00001 0.00005 0.00002 0.00007 1.93967 A15 1.91306 0.00002 -0.00009 -0.00003 -0.00011 1.91295 A16 1.89811 0.00001 0.00003 -0.00014 -0.00011 1.89799 A17 1.88584 -0.00000 -0.00017 0.00012 -0.00005 1.88579 A18 1.89427 -0.00002 0.00003 0.00004 0.00008 1.89434 A19 1.93845 -0.00000 -0.00001 -0.00002 -0.00003 1.93842 A20 1.91752 0.00000 0.00002 -0.00007 -0.00006 1.91746 A21 1.93870 0.00001 -0.00000 0.00004 0.00004 1.93874 A22 1.88765 -0.00000 -0.00004 0.00011 0.00008 1.88773 A23 1.89390 -0.00000 0.00004 -0.00002 0.00002 1.89392 A24 1.88607 -0.00001 -0.00001 -0.00004 -0.00005 1.88602 A25 2.21242 -0.00004 0.00016 -0.00027 -0.00011 2.21230 A26 2.05815 0.00003 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-0.00040 0.00060 0.00019 -0.08464 D126 0.02438 -0.00000 0.00007 -0.00057 -0.00050 0.02387 D127 -3.12121 0.00000 -0.00010 -0.00033 -0.00044 -3.12165 D128 -3.04104 0.00000 0.00050 -0.00116 -0.00066 -3.04170 D129 0.07803 -0.00001 0.00040 -0.00067 -0.00027 0.07776 D130 -0.00750 -0.00000 0.00022 -0.00016 0.00006 -0.00744 D131 3.11157 -0.00001 0.00012 0.00033 0.00045 3.11202 D132 -0.02187 0.00000 -0.00029 0.00086 0.00057 -0.02130 D133 3.12660 0.00000 -0.00016 0.00049 0.00033 3.12693 D134 3.12374 0.00000 -0.00012 0.00062 0.00050 3.12424 D135 -0.01098 -0.00000 0.00001 0.00025 0.00026 -0.01072 D136 0.00235 -0.00000 0.00023 -0.00041 -0.00018 0.00217 D137 -3.13307 -0.00000 0.00019 -0.00047 -0.00028 -3.13335 D138 3.13704 -0.00000 0.00010 -0.00004 0.00006 3.13710 D139 0.00162 -0.00000 0.00006 -0.00010 -0.00004 0.00158 D140 0.01453 0.00000 0.00005 -0.00032 -0.00027 0.01426 D141 -3.12537 0.00000 -0.00005 -0.00027 -0.00032 -3.12569 D142 -3.13323 0.00000 0.00009 -0.00026 -0.00017 -3.13340 D143 0.01005 0.00001 -0.00001 -0.00021 -0.00022 0.00983 D144 -0.01192 0.00000 -0.00028 0.00061 0.00033 -0.01159 D145 -3.13117 0.00001 -0.00017 0.00011 -0.00006 -3.13123 D146 3.12799 -0.00000 -0.00018 0.00056 0.00038 3.12837 D147 0.00875 0.00001 -0.00007 0.00006 -0.00001 0.00873 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.108837 0.001800 NO RMS Displacement 0.020869 0.001200 NO Predicted change in Energy=-1.675283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305485 2.720324 1.174879 2 6 0 -3.823330 2.816190 0.952870 3 1 0 -4.209804 3.720325 1.428368 4 1 0 -4.061155 2.856041 -0.109452 5 1 0 -4.332290 1.956725 1.394939 6 6 0 -1.594984 3.949417 0.588822 7 1 0 -0.520094 3.898688 0.774508 8 1 0 -1.761546 4.024467 -0.484749 9 1 0 -1.978027 4.855209 1.063791 10 6 0 -2.007934 2.619365 2.676085 11 1 0 -0.933436 2.544904 2.859271 12 1 0 -2.379306 3.508069 3.188115 13 1 0 -2.496223 1.746160 3.115737 14 7 0 -1.773303 1.473925 0.565624 15 6 0 -1.815536 1.132744 -0.730970 16 6 0 -1.241381 -0.260341 -1.111762 17 6 0 -2.211218 -1.416842 -0.853880 18 6 0 -3.505721 -1.214919 -0.378272 19 6 0 -4.385258 -2.285717 -0.231893 20 6 0 -3.983304 -3.574739 -0.560867 21 6 0 -2.695012 -3.785231 -1.046750 22 6 0 -1.821556 -2.714899 -1.196461 23 1 0 -0.826288 -2.894431 -1.584934 24 1 0 -2.370760 -4.783714 -1.315123 25 1 0 -4.666005 -4.407700 -0.443671 26 1 0 -5.385495 -2.106653 0.144263 27 1 0 -3.842554 -0.221627 -0.112618 28 7 0 0.143534 -0.547204 -0.649020 29 6 0 1.235557 -0.422559 -1.637102 30 6 0 2.201789 0.730514 -1.431373 31 6 0 1.833259 1.923340 -0.811477 32 6 0 2.741427 2.973047 -0.698295 33 6 0 4.030118 2.844692 -1.206581 34 6 0 4.406820 1.656033 -1.826313 35 6 0 3.499311 0.607657 -1.933898 36 1 0 3.804588 -0.318390 -2.409265 37 1 0 5.410296 1.541097 -2.218761 38 1 0 4.736562 3.661109 -1.116396 39 1 0 2.439243 3.892480 -0.210858 40 1 0 0.837384 2.037307 -0.403261 41 1 0 1.799337 -1.352566 -1.683029 42 1 0 0.758630 -0.312530 -2.611183 43 6 0 0.377971 -0.925879 0.637029 44 6 0 1.730248 -1.464951 1.013825 45 6 0 2.473848 -0.795635 1.987341 46 6 0 3.683528 -1.320599 2.426916 47 6 0 4.146843 -2.530343 1.916009 48 6 0 3.397237 -3.211990 0.961922 49 6 0 2.195601 -2.679021 0.505872 50 1 0 1.615229 -3.222669 -0.229892 51 1 0 3.745566 -4.160631 0.571878 52 1 0 5.085950 -2.942874 2.264508 53 1 0 4.261273 -0.788283 3.172734 54 1 0 2.105582 0.137147 2.396366 55 8 0 -0.493437 -0.848891 1.510391 56 1 0 -1.152271 -0.178278 -2.193444 57 8 0 -2.285829 1.830601 -1.631383 58 1 0 -1.418902 0.751947 1.189807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1876287 0.1350949 0.1014712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.2619686605 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.84D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000753 0.000109 0.000656 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46523532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2262 1978. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3136 2891. Error on total polarization charges = 0.02365 SCF Done: E(RB3LYP) = -1267.99647294 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000025232 -0.000012839 0.000028478 2 6 -0.000005970 0.000014245 -0.000026356 3 1 0.000001390 0.000000908 -0.000017888 4 1 -0.000013852 0.000009338 0.000019987 5 1 -0.000010653 0.000006552 -0.000000007 6 6 -0.000040911 -0.000011645 -0.000005009 7 1 -0.000002989 -0.000019652 -0.000020345 8 1 -0.000006633 0.000018188 0.000025807 9 1 -0.000011334 0.000015929 0.000006443 10 6 0.000043730 -0.000031445 -0.000011373 11 1 0.000002644 -0.000002394 -0.000001886 12 1 0.000011080 -0.000001423 -0.000006658 13 1 0.000007813 -0.000009437 -0.000001561 14 7 0.000037760 0.000100494 -0.000045353 15 6 0.000101091 0.000009709 0.000027485 16 6 -0.000064801 -0.000025478 -0.000170285 17 6 -0.000133854 0.000053728 -0.000111873 18 6 0.000010483 -0.000065992 0.000063931 19 6 0.000063537 0.000039216 0.000014066 20 6 -0.000065606 -0.000000327 -0.000056938 21 6 -0.000010177 -0.000071101 0.000061393 22 6 0.000121660 0.000043948 0.000021194 23 1 -0.000057492 0.000016574 -0.000008831 24 1 0.000003414 0.000003868 -0.000014577 25 1 0.000005691 -0.000007696 0.000001400 26 1 -0.000001694 -0.000005229 0.000003517 27 1 -0.000008629 -0.000013897 0.000009254 28 7 0.000121826 -0.000001032 0.000128146 29 6 -0.000054599 -0.000023703 -0.000015649 30 6 0.000000511 0.000021792 0.000021150 31 6 -0.000012273 -0.000029155 -0.000038471 32 6 0.000000089 -0.000030130 0.000020956 33 6 -0.000012873 0.000031718 0.000003747 34 6 0.000012577 0.000006398 -0.000022934 35 6 0.000014870 -0.000030612 -0.000005637 36 1 0.000002034 0.000030334 -0.000000560 37 1 -0.000006716 0.000007849 0.000001098 38 1 0.000002115 -0.000003886 -0.000003889 39 1 0.000006976 0.000000791 0.000004273 40 1 -0.000015966 0.000031520 0.000051121 41 1 0.000004535 0.000002680 0.000031680 42 1 -0.000029514 -0.000012697 0.000002988 43 6 0.000025338 0.000160707 -0.000133513 44 6 -0.000223932 -0.000075623 0.000101219 45 6 0.000062383 0.000034801 0.000000646 46 6 0.000001644 0.000002954 -0.000005885 47 6 0.000017050 -0.000016082 -0.000026887 48 6 0.000006948 -0.000000542 0.000011434 49 6 0.000064836 0.000002306 -0.000043360 50 1 -0.000007196 -0.000040132 -0.000005185 51 1 -0.000002696 -0.000003818 0.000004180 52 1 -0.000004451 0.000008558 -0.000001384 53 1 0.000010420 -0.000002059 0.000005084 54 1 -0.000001198 -0.000013520 -0.000011624 55 8 0.000035097 -0.000110246 0.000083223 56 1 0.000038461 0.000030505 0.000019738 57 8 0.000004526 -0.000029216 0.000012177 58 1 -0.000011291 -0.000004601 0.000028106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223932 RMS 0.000045219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161971 RMS 0.000034979 Search for a local minimum. Step number 28 out of a maximum of 319 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.04D-06 DEPred=-1.68D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.1691D-01 3.3731D-01 Trust test= 1.22D+00 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00230 0.00265 0.00356 0.00369 Eigenvalues --- 0.00406 0.00688 0.00837 0.01015 0.01313 Eigenvalues --- 0.01527 0.01678 0.01751 0.01845 0.01987 Eigenvalues --- 0.02211 0.02238 0.02259 0.02272 0.02276 Eigenvalues --- 0.02283 0.02286 0.02292 0.02293 0.02297 Eigenvalues --- 0.02299 0.02300 0.02301 0.02303 0.02303 Eigenvalues --- 0.02305 0.02307 0.02309 0.02312 0.02315 Eigenvalues --- 0.02334 0.02347 0.02359 0.02674 0.03145 Eigenvalues --- 0.03954 0.04724 0.04777 0.05387 0.05508 Eigenvalues --- 0.05526 0.05541 0.05680 0.05683 0.05709 Eigenvalues --- 0.05772 0.06023 0.06326 0.06568 0.06717 Eigenvalues --- 0.07190 0.07735 0.10959 0.14517 0.14694 Eigenvalues --- 0.15312 0.15765 0.15888 0.15942 0.15965 Eigenvalues --- 0.15974 0.15987 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16002 0.16004 0.16010 0.16013 Eigenvalues --- 0.16022 0.16036 0.16057 0.16123 0.16227 Eigenvalues --- 0.16360 0.21205 0.21557 0.21707 0.21978 Eigenvalues --- 0.21999 0.22011 0.22037 0.22102 0.22374 Eigenvalues --- 0.22889 0.23330 0.23478 0.23752 0.24407 Eigenvalues --- 0.24928 0.25034 0.25515 0.25924 0.26615 Eigenvalues --- 0.29217 0.29352 0.29463 0.30146 0.31593 Eigenvalues --- 0.31673 0.32921 0.33851 0.34056 0.34244 Eigenvalues --- 0.34840 0.34956 0.35054 0.35075 0.35123 Eigenvalues --- 0.35167 0.35184 0.35211 0.35267 0.35304 Eigenvalues --- 0.35844 0.35883 0.35906 0.35947 0.35963 Eigenvalues --- 0.35969 0.35983 0.35998 0.36005 0.36008 Eigenvalues --- 0.36011 0.36027 0.36032 0.36135 0.36444 Eigenvalues --- 0.36488 0.37579 0.41604 0.43140 0.43541 Eigenvalues --- 0.43566 0.43591 0.43675 0.44017 0.44536 Eigenvalues --- 0.46582 0.47295 0.47546 0.47665 0.47919 Eigenvalues --- 0.48072 0.48250 0.48290 0.48408 0.48525 Eigenvalues --- 0.48534 0.48640 0.51975 0.55836 0.62328 Eigenvalues --- 0.88090 0.90671 0.94734 Eigenvalue 1 is 1.53D-06 Eigenvector: D94 D92 D90 D95 D93 1 -0.35037 -0.34427 -0.33094 -0.33003 -0.32393 D91 D85 D84 D83 D82 1 -0.31060 0.20619 0.20243 0.19195 0.16770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.98760993D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89732 -1.11421 3.00000 -1.35840 -0.42470 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03738407 RMS(Int)= 0.00034179 Iteration 2 RMS(Cart)= 0.00092282 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90449 -0.00003 -0.00005 0.00019 0.00014 2.90463 R2 2.90240 -0.00003 -0.00000 -0.00019 -0.00020 2.90221 R3 2.89834 0.00008 -0.00009 -0.00002 -0.00011 2.89824 R4 2.80796 -0.00005 0.00015 0.00010 0.00025 2.80820 R5 2.06397 -0.00001 0.00004 0.00000 0.00004 2.06401 R6 2.05857 0.00002 -0.00004 0.00006 0.00003 2.05860 R7 2.06417 -0.00000 0.00001 -0.00000 0.00001 2.06418 R8 2.06356 0.00001 0.00002 0.00002 0.00004 2.06360 R9 2.05792 0.00003 0.00001 -0.00011 -0.00010 2.05782 R10 2.06385 -0.00001 0.00004 0.00006 0.00010 2.06395 R11 2.06461 0.00000 0.00001 -0.00001 -0.00000 2.06461 R12 2.06135 0.00001 0.00003 -0.00001 0.00002 2.06137 R13 2.06509 0.00001 0.00000 0.00004 0.00004 2.06513 R14 2.53487 -0.00003 0.00001 0.00022 0.00023 2.53510 R15 1.92386 -0.00002 0.00002 0.00013 0.00015 1.92401 R16 2.93689 0.00008 -0.00036 0.00065 0.00029 2.93719 R17 2.32899 -0.00001 0.00011 -0.00030 -0.00019 2.32880 R18 2.89355 0.00003 -0.00031 0.00055 0.00024 2.89379 R19 2.81208 -0.00016 -0.00006 0.00039 0.00032 2.81240 R20 2.05686 0.00001 0.00003 -0.00019 -0.00016 2.05670 R21 2.63392 0.00010 -0.00007 0.00015 0.00008 2.63400 R22 2.64167 -0.00004 0.00001 -0.00018 -0.00016 2.64150 R23 2.63318 -0.00003 0.00003 -0.00001 0.00002 2.63320 R24 2.04463 -0.00001 0.00004 0.00003 0.00007 2.04470 R25 2.62622 0.00005 -0.00001 0.00006 0.00006 2.62628 R26 2.04757 0.00000 0.00001 0.00000 0.00001 2.04758 R27 2.63214 -0.00004 0.00005 0.00000 0.00005 2.63219 R28 2.04723 0.00000 -0.00000 0.00001 0.00001 2.04723 R29 2.62594 0.00006 0.00001 -0.00002 -0.00001 2.62592 R30 2.04766 0.00000 0.00000 0.00001 0.00001 2.04766 R31 2.04728 0.00003 -0.00002 -0.00004 -0.00006 2.04722 R32 2.79293 0.00000 0.00023 -0.00192 -0.00169 2.79124 R33 2.57189 0.00003 -0.00016 -0.00026 -0.00041 2.57147 R34 2.86934 0.00001 -0.00034 0.00125 0.00091 2.87025 R35 2.05700 -0.00003 0.00007 -0.00033 -0.00026 2.05674 R36 2.06006 0.00001 -0.00004 0.00010 0.00006 2.06013 R37 2.63406 -0.00002 0.00009 -0.00081 -0.00072 2.63335 R38 2.63966 0.00002 -0.00010 0.00070 0.00061 2.64027 R39 2.63172 -0.00001 -0.00011 0.00085 0.00074 2.63246 R40 2.04527 0.00001 0.00007 -0.00021 -0.00014 2.04513 R41 2.62907 0.00002 0.00011 -0.00075 -0.00064 2.62843 R42 2.04778 0.00001 0.00001 -0.00001 -0.00001 2.04777 R43 2.63133 0.00001 -0.00002 0.00056 0.00054 2.63187 R44 2.04731 0.00000 0.00001 0.00001 0.00001 2.04732 R45 2.62817 0.00003 0.00010 -0.00067 -0.00057 2.62760 R46 2.04771 0.00001 0.00000 0.00002 0.00003 2.04773 R47 2.04992 -0.00000 -0.00003 0.00028 0.00025 2.05018 R48 2.84165 -0.00003 -0.00011 0.00114 0.00102 2.84267 R49 2.33597 0.00014 0.00002 -0.00010 -0.00008 2.33589 R50 2.63795 0.00007 0.00001 -0.00053 -0.00052 2.63743 R51 2.63787 -0.00003 0.00001 0.00024 0.00025 2.63812 R52 2.62675 0.00001 -0.00002 0.00049 0.00046 2.62721 R53 2.04667 -0.00001 0.00001 0.00006 0.00007 2.04675 R54 2.63152 -0.00000 0.00007 -0.00040 -0.00033 2.63119 R55 2.04701 0.00000 0.00001 -0.00001 0.00000 2.04702 R56 2.62994 0.00001 -0.00003 0.00024 0.00021 2.63015 R57 2.04715 0.00000 0.00001 0.00000 0.00001 2.04717 R58 2.62935 0.00001 0.00002 -0.00006 -0.00004 2.62931 R59 2.04701 0.00000 0.00001 -0.00000 0.00000 2.04701 R60 2.04731 0.00001 -0.00004 0.00020 0.00016 2.04747 A1 1.93030 0.00002 0.00008 0.00014 0.00022 1.93052 A2 1.91460 -0.00001 -0.00027 0.00025 -0.00001 1.91459 A3 1.92494 -0.00000 0.00022 -0.00020 0.00002 1.92496 A4 1.91390 0.00001 -0.00017 0.00006 -0.00010 1.91380 A5 1.92743 -0.00004 0.00023 -0.00006 0.00016 1.92760 A6 1.85108 0.00003 -0.00012 -0.00020 -0.00031 1.85077 A7 1.91579 -0.00003 -0.00000 0.00026 0.00026 1.91604 A8 1.93772 0.00002 0.00003 -0.00012 -0.00009 1.93762 A9 1.93115 -0.00000 -0.00003 -0.00004 -0.00006 1.93109 A10 1.89338 0.00001 0.00000 -0.00017 -0.00017 1.89321 A11 1.88628 0.00001 -0.00007 0.00014 0.00007 1.88635 A12 1.89835 -0.00001 0.00006 -0.00007 -0.00001 1.89834 A13 1.93189 -0.00004 0.00005 0.00013 0.00018 1.93207 A14 1.93967 0.00001 0.00005 0.00013 0.00018 1.93985 A15 1.91295 0.00002 -0.00004 -0.00015 -0.00019 1.91275 A16 1.89799 0.00002 0.00003 -0.00020 -0.00017 1.89782 A17 1.88579 0.00001 -0.00011 0.00001 -0.00010 1.88569 A18 1.89434 -0.00002 0.00002 0.00007 0.00009 1.89444 A19 1.93842 0.00000 -0.00002 -0.00005 -0.00007 1.93835 A20 1.91746 0.00001 0.00000 -0.00012 -0.00012 1.91735 A21 1.93874 0.00001 0.00001 0.00007 0.00008 1.93882 A22 1.88773 -0.00001 -0.00005 0.00023 0.00018 1.88791 A23 1.89392 -0.00001 0.00006 -0.00002 0.00004 1.89396 A24 1.88602 -0.00001 -0.00001 -0.00010 -0.00011 1.88591 A25 2.21230 -0.00004 0.00028 -0.00052 -0.00025 2.21205 A26 2.05799 0.00003 0.00006 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0.00112 0.00067 -0.08397 D126 0.02387 0.00001 0.00006 -0.00103 -0.00097 0.02290 D127 -3.12165 0.00001 -0.00018 -0.00065 -0.00084 -3.12248 D128 -3.04170 0.00001 0.00046 -0.00202 -0.00156 -3.04326 D129 0.07776 -0.00001 0.00052 -0.00150 -0.00098 0.07678 D130 -0.00744 -0.00001 0.00021 -0.00012 0.00009 -0.00735 D131 3.11202 -0.00002 0.00027 0.00040 0.00067 3.11269 D132 -0.02130 -0.00000 -0.00029 0.00145 0.00115 -0.02015 D133 3.12693 -0.00000 -0.00018 0.00081 0.00062 3.12755 D134 3.12424 -0.00000 -0.00005 0.00107 0.00101 3.12525 D135 -0.01072 -0.00000 0.00006 0.00043 0.00048 -0.01024 D136 0.00217 -0.00000 0.00026 -0.00070 -0.00044 0.00173 D137 -3.13335 -0.00000 0.00020 -0.00084 -0.00065 -3.13399 D138 3.13710 -0.00000 0.00015 -0.00006 0.00009 3.13719 D139 0.00158 -0.00000 0.00009 -0.00020 -0.00011 0.00147 D140 0.01426 0.00000 0.00001 -0.00045 -0.00044 0.01383 D141 -3.12569 0.00001 -0.00012 -0.00040 -0.00052 -3.12621 D142 -3.13340 0.00000 0.00008 -0.00031 -0.00023 -3.13363 D143 0.00983 0.00001 -0.00006 -0.00026 -0.00032 0.00951 D144 -0.01159 0.00000 -0.00025 0.00086 0.00061 -0.01098 D145 -3.13123 0.00002 -0.00031 0.00034 0.00003 -3.13120 D146 3.12837 -0.00000 -0.00011 0.00081 0.00069 3.12906 D147 0.00873 0.00001 -0.00017 0.00028 0.00011 0.00885 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.175380 0.001800 NO RMS Displacement 0.037611 0.001200 NO Predicted change in Energy=-4.972429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295715 2.716287 1.197136 2 6 0 -3.812196 2.818687 0.968314 3 1 0 -4.198538 3.720089 1.449123 4 1 0 -4.044452 2.867990 -0.094859 5 1 0 -4.325936 1.957119 1.400666 6 6 0 -1.578225 3.947550 0.624574 7 1 0 -0.504417 3.891890 0.815159 8 1 0 -1.739014 4.031928 -0.449131 9 1 0 -1.960700 4.850712 1.105098 10 6 0 -2.006045 2.602472 2.698906 11 1 0 -0.932703 2.523208 2.886796 12 1 0 -2.377390 3.488237 3.216041 13 1 0 -2.499248 1.727361 3.129237 14 7 0 -1.764362 1.472746 0.581040 15 6 0 -1.799192 1.142879 -0.718823 16 6 0 -1.230452 -0.250247 -1.108129 17 6 0 -2.210152 -1.402528 -0.868529 18 6 0 -3.509754 -1.194338 -0.409707 19 6 0 -4.397823 -2.260234 -0.279932 20 6 0 -3.999566 -3.550346 -0.609258 21 6 0 -2.706156 -3.766878 -1.078687 22 6 0 -1.824021 -2.701451 -1.211471 23 1 0 -0.824598 -2.885182 -1.587011 24 1 0 -2.384477 -4.766224 -1.346959 25 1 0 -4.689033 -4.379462 -0.505088 26 1 0 -5.401854 -2.076457 0.083652 27 1 0 -3.844176 -0.200127 -0.144291 28 7 0 0.148906 -0.551630 -0.637536 29 6 0 1.246964 -0.444912 -1.619673 30 6 0 2.205149 0.719568 -1.438464 31 6 0 1.850991 1.899893 -0.787874 32 6 0 2.753303 2.957363 -0.697603 33 6 0 4.021419 2.848508 -1.258541 34 6 0 4.383931 1.671491 -1.908844 35 6 0 3.482800 0.616000 -1.994313 36 1 0 3.777546 -0.300702 -2.494115 37 1 0 5.372033 1.571355 -2.342254 38 1 0 4.723243 3.670669 -1.186130 39 1 0 2.462420 3.867179 -0.185861 40 1 0 0.872332 1.997938 -0.336380 41 1 0 1.816981 -1.371970 -1.634486 42 1 0 0.778742 -0.365737 -2.600986 43 6 0 0.372327 -0.937366 0.648145 44 6 0 1.722859 -1.476463 1.033229 45 6 0 2.475708 -0.788809 1.986243 46 6 0 3.683915 -1.311764 2.432980 47 6 0 4.136700 -2.536272 1.948989 48 6 0 3.377897 -3.235362 1.014838 49 6 0 2.177397 -2.705631 0.552135 50 1 0 1.589981 -3.262909 -0.167795 51 1 0 3.718305 -4.195126 0.645559 52 1 0 5.074807 -2.946646 2.302712 53 1 0 4.268703 -0.765619 3.163150 54 1 0 2.116537 0.156446 2.374285 55 8 0 -0.505483 -0.864529 1.515373 56 1 0 -1.132634 -0.157837 -2.188140 57 8 0 -2.258854 1.851198 -1.616417 58 1 0 -1.421963 0.742130 1.201990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1866446 0.1347506 0.1017282 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.0243671574 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.74D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000965 0.000107 0.001423 Ang= -0.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46146252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3047 2406. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2537 307. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99648082 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000073185 -0.000053669 -0.000012822 2 6 -0.000028449 0.000047200 -0.000049311 3 1 -0.000005813 0.000003026 -0.000039581 4 1 -0.000022250 0.000015005 0.000024147 5 1 -0.000007007 0.000009001 0.000000556 6 6 0.000017947 0.000018627 -0.000007764 7 1 -0.000040915 -0.000024146 -0.000038033 8 1 -0.000014653 0.000021954 0.000036216 9 1 -0.000039197 0.000015320 0.000001654 10 6 0.000080203 -0.000059505 -0.000002629 11 1 0.000009817 -0.000011783 0.000003829 12 1 0.000016356 -0.000003971 -0.000024026 13 1 0.000009886 -0.000001864 -0.000004020 14 7 -0.000051646 0.000053331 0.000005556 15 6 0.000233618 0.000032081 -0.000139806 16 6 -0.000058694 -0.000042607 -0.000187630 17 6 -0.000072663 0.000048105 -0.000040645 18 6 -0.000015407 -0.000120099 0.000034993 19 6 0.000066490 0.000038702 0.000013756 20 6 -0.000072341 0.000017339 -0.000068192 21 6 0.000010900 -0.000107552 0.000079901 22 6 0.000143158 0.000109062 0.000000357 23 1 -0.000121919 -0.000011622 -0.000078966 24 1 0.000003890 0.000008474 -0.000006687 25 1 0.000012297 -0.000008460 -0.000001202 26 1 -0.000013309 -0.000005324 0.000003646 27 1 -0.000020156 0.000000943 -0.000003654 28 7 0.000150438 -0.000060705 0.000031230 29 6 0.000070585 0.000000312 0.000077911 30 6 -0.000015361 0.000020023 0.000142628 31 6 -0.000065572 -0.000081569 -0.000109794 32 6 0.000031143 -0.000047880 -0.000022382 33 6 -0.000029387 0.000072705 0.000076972 34 6 -0.000017551 -0.000038308 -0.000084849 35 6 0.000047622 0.000047233 -0.000037375 36 1 0.000035886 0.000026182 0.000055839 37 1 -0.000009483 0.000024268 0.000021894 38 1 0.000000427 -0.000017696 -0.000007635 39 1 0.000008230 -0.000024096 0.000014587 40 1 -0.000047140 0.000065808 0.000178663 41 1 -0.000000216 0.000005485 -0.000037859 42 1 -0.000074816 -0.000052227 0.000023229 43 6 0.000087338 0.000109983 -0.000118897 44 6 -0.000381376 -0.000107922 0.000133620 45 6 0.000103032 0.000031522 -0.000093540 46 6 0.000024274 0.000016033 0.000045023 47 6 -0.000035800 -0.000019814 -0.000029256 48 6 0.000058236 -0.000006172 -0.000028915 49 6 0.000111504 -0.000061906 -0.000037670 50 1 0.000008335 -0.000013697 0.000097606 51 1 -0.000006634 -0.000001238 0.000007590 52 1 -0.000007668 0.000004300 0.000007381 53 1 0.000009219 -0.000005015 0.000002219 54 1 -0.000011659 -0.000021305 -0.000021866 55 8 -0.000008058 -0.000031063 0.000116096 56 1 0.000020201 0.000120397 -0.000011107 57 8 -0.000030203 -0.000033759 0.000041717 58 1 0.000027490 0.000092552 0.000067298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381376 RMS 0.000065908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559522 RMS 0.000088238 Search for a local minimum. Step number 29 out of a maximum of 319 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 18 19 21 22 23 24 25 26 27 28 29 DE= -7.88D-06 DEPred=-4.97D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.6728D-01 5.8987D-01 Trust test= 1.58D+00 RLast= 1.97D-01 DXMaxT set to 5.67D-01 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 0 0 0 0 0 Eigenvalues --- -0.95190 -0.00041 0.00002 0.00032 0.00275 Eigenvalues --- 0.00355 0.00372 0.00490 0.00740 0.00801 Eigenvalues --- 0.01089 0.01442 0.01574 0.01733 0.01853 Eigenvalues --- 0.02021 0.02130 0.02216 0.02250 0.02265 Eigenvalues --- 0.02271 0.02281 0.02282 0.02292 0.02293 Eigenvalues --- 0.02296 0.02297 0.02299 0.02300 0.02302 Eigenvalues --- 0.02303 0.02305 0.02308 0.02309 0.02311 Eigenvalues --- 0.02312 0.02319 0.02341 0.02373 0.02950 Eigenvalues --- 0.03083 0.03868 0.04692 0.04783 0.05149 Eigenvalues --- 0.05420 0.05530 0.05567 0.05665 0.05677 Eigenvalues --- 0.05691 0.05772 0.05989 0.06034 0.06282 Eigenvalues --- 0.06535 0.07181 0.08957 0.10891 0.14030 Eigenvalues --- 0.14821 0.15287 0.15414 0.15835 0.15940 Eigenvalues --- 0.15964 0.15975 0.15987 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16015 0.16018 0.16028 0.16062 0.16142 Eigenvalues --- 0.16245 0.16794 0.20159 0.21628 0.21834 Eigenvalues --- 0.21985 0.22007 0.22016 0.22026 0.22123 Eigenvalues --- 0.22496 0.23207 0.23319 0.23672 0.24074 Eigenvalues --- 0.24270 0.24895 0.25465 0.25746 0.26650 Eigenvalues --- 0.27354 0.28978 0.29327 0.29528 0.30087 Eigenvalues --- 0.30830 0.32597 0.32886 0.33651 0.33905 Eigenvalues --- 0.34665 0.34945 0.34979 0.35050 0.35058 Eigenvalues --- 0.35074 0.35134 0.35183 0.35207 0.35234 Eigenvalues --- 0.35524 0.35721 0.35879 0.35903 0.35959 Eigenvalues --- 0.35966 0.35973 0.35983 0.35994 0.35999 Eigenvalues --- 0.36006 0.36010 0.36012 0.36028 0.36062 Eigenvalues --- 0.36208 0.36778 0.37642 0.40536 0.43288 Eigenvalues --- 0.43426 0.43590 0.43599 0.43690 0.44242 Eigenvalues --- 0.44436 0.47223 0.47389 0.47655 0.47790 Eigenvalues --- 0.47911 0.48066 0.48184 0.48369 0.48410 Eigenvalues --- 0.48514 0.48569 0.49068 0.55202 0.57525 Eigenvalues --- 0.71009 0.90940 0.94998 Eigenvalue 3 is 1.86D-05 Eigenvector: D85 D84 D120 D83 D121 1 -0.28873 -0.28388 -0.27256 -0.27149 -0.25820 D122 D88 D123 D82 D89 1 -0.23569 0.23291 -0.22132 -0.19750 0.19478 Use linear search instead of GDIIS. RFO step: Lambda=-9.51898943D-01 EMin=-9.51896862D-01 I= 1 Eig= -9.52D-01 Dot1= 8.45D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -4.09D-04 Dot1= -1.09D-05 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 8.56D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.29D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.34798923 RMS(Int)= 0.01382109 Iteration 2 RMS(Cart)= 0.13112214 RMS(Int)= 0.00171719 Iteration 3 RMS(Cart)= 0.00424637 RMS(Int)= 0.00041049 Iteration 4 RMS(Cart)= 0.00000739 RMS(Int)= 0.00041048 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90463 -0.00008 0.00000 -0.02354 -0.02354 2.88109 R2 2.90221 -0.00001 0.00000 0.01399 0.01399 2.91620 R3 2.89824 0.00014 0.00000 0.02598 0.02598 2.92421 R4 2.80820 -0.00014 0.00000 -0.04053 -0.04053 2.76768 R5 2.06401 -0.00002 0.00000 -0.00805 -0.00805 2.05597 R6 2.05860 0.00003 0.00000 0.00378 0.00378 2.06237 R7 2.06418 -0.00000 0.00000 -0.00265 -0.00265 2.06153 R8 2.06360 0.00002 0.00000 0.00118 0.00118 2.06478 R9 2.05782 0.00004 0.00000 0.00468 0.00468 2.06250 R10 2.06395 -0.00003 0.00000 -0.01507 -0.01507 2.04888 R11 2.06461 -0.00001 0.00000 -0.00416 -0.00416 2.06045 R12 2.06137 0.00000 0.00000 -0.00180 -0.00180 2.05956 R13 2.06513 -0.00000 0.00000 -0.00452 -0.00452 2.06060 R14 2.53510 -0.00013 0.00000 -0.03674 -0.03674 2.49836 R15 1.92401 -0.00011 0.00000 -0.04445 -0.04445 1.87956 R16 2.93719 0.00001 0.00000 -0.03463 -0.03463 2.90255 R17 2.32880 0.00001 0.00000 0.00200 0.00200 2.33079 R18 2.89379 0.00004 0.00000 -0.00494 -0.00494 2.88885 R19 2.81240 -0.00041 0.00000 -0.08374 -0.08374 2.72867 R20 2.05670 0.00008 0.00000 0.03211 0.03211 2.08881 R21 2.63400 0.00009 0.00000 -0.01330 -0.01330 2.62070 R22 2.64150 0.00003 0.00000 0.02637 0.02638 2.66788 R23 2.63320 -0.00003 0.00000 -0.00169 -0.00171 2.63149 R24 2.04470 -0.00002 0.00000 -0.00577 -0.00577 2.03893 R25 2.62628 0.00002 0.00000 -0.01161 -0.01162 2.61466 R26 2.04758 0.00000 0.00000 -0.00206 -0.00206 2.04552 R27 2.63219 -0.00007 0.00000 -0.01076 -0.01076 2.62143 R28 2.04723 -0.00000 0.00000 -0.00188 -0.00188 2.04536 R29 2.62592 0.00008 0.00000 0.00329 0.00330 2.62923 R30 2.04766 -0.00000 0.00000 -0.00243 -0.00243 2.04523 R31 2.04722 0.00009 0.00000 0.02148 0.02148 2.06870 R32 2.79124 -0.00011 0.00000 -0.04850 -0.04850 2.74275 R33 2.57147 0.00000 0.00000 -0.01336 -0.01336 2.55812 R34 2.87025 -0.00009 0.00000 -0.03662 -0.03662 2.83363 R35 2.05674 0.00003 0.00000 0.02266 0.02266 2.07940 R36 2.06013 0.00003 0.00000 0.01364 0.01364 2.07377 R37 2.63335 -0.00008 0.00000 -0.02383 -0.02383 2.60952 R38 2.64027 0.00002 0.00000 0.00716 0.00716 2.64743 R39 2.63246 -0.00003 0.00000 -0.00782 -0.00781 2.62465 R40 2.04513 0.00007 0.00000 0.02172 0.02172 2.06685 R41 2.62843 0.00003 0.00000 -0.00037 -0.00037 2.62806 R42 2.04777 0.00001 0.00000 0.00145 0.00145 2.04921 R43 2.63187 0.00004 0.00000 0.01007 0.01006 2.64193 R44 2.04732 -0.00001 0.00000 -0.00421 -0.00421 2.04311 R45 2.62760 0.00000 0.00000 -0.01024 -0.01025 2.61736 R46 2.04773 0.00000 0.00000 -0.00198 -0.00198 2.04575 R47 2.05018 -0.00005 0.00000 -0.02086 -0.02086 2.02931 R48 2.84267 -0.00008 0.00000 -0.01023 -0.01023 2.83245 R49 2.33589 0.00007 0.00000 -0.03745 -0.03745 2.29844 R50 2.63743 0.00013 0.00000 0.02275 0.02275 2.66017 R51 2.63812 -0.00014 0.00000 -0.04437 -0.04438 2.59374 R52 2.62721 -0.00002 0.00000 -0.01372 -0.01371 2.61350 R53 2.04675 -0.00002 0.00000 -0.00582 -0.00582 2.04093 R54 2.63119 0.00004 0.00000 0.01536 0.01537 2.64656 R55 2.04702 0.00001 0.00000 0.00012 0.00012 2.04714 R56 2.63015 -0.00002 0.00000 -0.01700 -0.01700 2.61315 R57 2.04717 -0.00001 0.00000 -0.00423 -0.00423 2.04294 R58 2.62931 0.00002 0.00000 0.00747 0.00746 2.63677 R59 2.04701 0.00000 0.00000 0.00075 0.00075 2.04776 R60 2.04747 0.00005 0.00000 0.02051 0.02051 2.06798 A1 1.93052 0.00003 0.00000 0.00754 0.00749 1.93801 A2 1.91459 -0.00002 0.00000 0.00134 0.00134 1.91593 A3 1.92496 -0.00001 0.00000 -0.00591 -0.00595 1.91900 A4 1.91380 0.00001 0.00000 -0.00250 -0.00245 1.91134 A5 1.92760 -0.00008 0.00000 -0.01686 -0.01684 1.91076 A6 1.85077 0.00006 0.00000 0.01668 0.01668 1.86745 A7 1.91604 -0.00005 0.00000 -0.01113 -0.01113 1.90491 A8 1.93762 0.00002 0.00000 0.00129 0.00129 1.93891 A9 1.93109 0.00000 0.00000 0.00221 0.00221 1.93330 A10 1.89321 0.00002 0.00000 0.00506 0.00506 1.89827 A11 1.88635 0.00002 0.00000 0.00270 0.00270 1.88905 A12 1.89834 -0.00001 0.00000 0.00007 0.00006 1.89841 A13 1.93207 -0.00007 0.00000 -0.01864 -0.01868 1.91339 A14 1.93985 0.00000 0.00000 -0.00215 -0.00219 1.93766 A15 1.91275 0.00002 0.00000 0.00079 0.00079 1.91355 A16 1.89782 0.00003 0.00000 0.00352 0.00344 1.90126 A17 1.88569 0.00003 0.00000 0.01536 0.01537 1.90106 A18 1.89444 -0.00001 0.00000 0.00202 0.00202 1.89645 A19 1.93835 0.00001 0.00000 0.00538 0.00536 1.94371 A20 1.91735 0.00003 0.00000 0.01225 0.01223 1.92958 A21 1.93882 0.00001 0.00000 -0.00308 -0.00308 1.93574 A22 1.88791 -0.00003 0.00000 -0.00950 -0.00954 1.87837 A23 1.89396 -0.00001 0.00000 -0.00317 -0.00316 1.89080 A24 1.88591 -0.00002 0.00000 -0.00244 -0.00244 1.88347 A25 2.21205 -0.00004 0.00000 0.00442 0.00438 2.21643 A26 2.05770 0.00003 0.00000 -0.00715 -0.00720 2.05050 A27 2.00780 0.00002 0.00000 0.00444 0.00440 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0.00462 -3.11787 D128 -3.04326 0.00001 0.00000 0.00160 0.00101 -3.04225 D129 0.07678 0.00001 0.00000 0.00973 0.00902 0.08580 D130 -0.00735 -0.00001 0.00000 -0.00293 -0.00277 -0.01012 D131 3.11269 -0.00002 0.00000 0.00520 0.00524 3.11793 D132 -0.02015 -0.00001 0.00000 -0.00385 -0.00388 -0.02402 D133 3.12755 0.00000 0.00000 0.00007 0.00014 3.12770 D134 3.12525 -0.00002 0.00000 -0.00422 -0.00440 3.12085 D135 -0.01024 -0.00001 0.00000 -0.00029 -0.00038 -0.01062 D136 0.00173 -0.00000 0.00000 0.00250 0.00260 0.00433 D137 -3.13399 0.00000 0.00000 0.00253 0.00258 -3.13142 D138 3.13719 -0.00001 0.00000 -0.00143 -0.00141 3.13578 D139 0.00147 -0.00001 0.00000 -0.00139 -0.00144 0.00003 D140 0.01383 0.00000 0.00000 -0.00111 -0.00110 0.01273 D141 -3.12621 0.00001 0.00000 -0.00319 -0.00334 -3.12955 D142 -3.13363 0.00000 0.00000 -0.00114 -0.00106 -3.13470 D143 0.00951 0.00000 0.00000 -0.00322 -0.00330 0.00621 D144 -0.01098 0.00000 0.00000 0.00134 0.00121 -0.00978 D145 -3.13120 0.00001 0.00000 -0.00563 -0.00603 -3.13723 D146 3.12906 0.00000 0.00000 0.00341 0.00343 3.13249 D147 0.00885 0.00001 0.00000 -0.00356 -0.00381 0.00504 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 2.439889 0.001800 NO RMS Displacement 0.470851 0.001200 NO Predicted change in Energy=-1.377484D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477641 3.118723 1.465068 2 6 0 -1.731976 3.982485 1.394432 3 1 0 -1.564928 4.900562 1.953815 4 1 0 -1.974052 4.239706 0.361812 5 1 0 -2.584140 3.463941 1.836041 6 6 0 0.739020 3.859046 0.870861 7 1 0 1.625101 3.223500 0.940073 8 1 0 0.568118 4.115605 -0.176128 9 1 0 0.917127 4.772437 1.427210 10 6 0 -0.184465 2.740740 2.936702 11 1 0 0.704026 2.113780 3.016371 12 1 0 -0.011600 3.635502 3.534484 13 1 0 -1.025004 2.201790 3.374942 14 7 0 -0.691348 1.866672 0.735874 15 6 0 -0.953893 1.731474 -0.552798 16 6 0 -1.140580 0.296315 -1.067241 17 6 0 -2.486481 -0.396703 -0.854532 18 6 0 -3.607306 0.202323 -0.299395 19 6 0 -4.817234 -0.480249 -0.202981 20 6 0 -4.918795 -1.781289 -0.662737 21 6 0 -3.810635 -2.396716 -1.226264 22 6 0 -2.599893 -1.719740 -1.333944 23 1 0 -1.752962 -2.244864 -1.787086 24 1 0 -3.888288 -3.412268 -1.592294 25 1 0 -5.856773 -2.315428 -0.582817 26 1 0 -5.678640 0.006370 0.236182 27 1 0 -3.540473 1.215146 0.066480 28 7 0 -0.032412 -0.548981 -0.689843 29 6 0 0.878675 -0.706076 -1.808681 30 6 0 2.072099 0.171121 -1.574716 31 6 0 1.858801 1.331407 -0.856993 32 6 0 2.894476 2.227625 -0.626281 33 6 0 4.163782 1.967178 -1.131359 34 6 0 4.393498 0.798521 -1.863485 35 6 0 3.352267 -0.088508 -2.081128 36 1 0 3.519844 -0.989302 -2.641198 37 1 0 5.378464 0.588179 -2.260405 38 1 0 4.970534 2.664833 -0.954284 39 1 0 2.694481 3.129704 -0.058677 40 1 0 0.858259 1.555927 -0.476535 41 1 0 1.133151 -1.761980 -1.985116 42 1 0 0.356452 -0.378612 -2.716599 43 6 0 -0.014769 -1.061973 0.562764 44 6 0 0.875969 -2.215286 0.913551 45 6 0 1.913365 -2.163603 1.863694 46 6 0 2.599152 -3.320370 2.186624 47 6 0 2.243723 -4.538236 1.593437 48 6 0 1.207621 -4.582524 0.678715 49 6 0 0.529152 -3.411934 0.337670 50 1 0 -0.297868 -3.409887 -0.378978 51 1 0 0.917841 -5.521850 0.222709 52 1 0 2.774039 -5.443734 1.853366 53 1 0 3.407009 -3.284613 2.907473 54 1 0 2.173561 -1.227072 2.334473 55 8 0 -0.794024 -0.633463 1.392515 56 1 0 -1.025420 0.438797 -2.157307 57 8 0 -1.065322 2.644874 -1.374118 58 1 0 -0.724353 1.026192 1.266701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1693938 0.1618729 0.1096506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 3018.0337260565 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.17D-06 NBF= 978 NBsUse= 970 1.00D-06 EigRej= 8.19D-07 NBFU= 970 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.976694 -0.053128 -0.023788 0.206591 Ang= -24.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2649 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3342 2087. Error on total polarization charges = 0.02353 SCF Done: E(RB3LYP) = -1267.93663258 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0036 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.010350087 0.003694805 -0.000737739 2 6 0.000316376 0.000272946 0.004501335 3 1 0.002268380 -0.000169346 0.002548565 4 1 0.000974164 -0.000854710 -0.000512283 5 1 -0.000471027 -0.000914317 0.000208564 6 6 -0.000735676 -0.009203636 0.001452212 7 1 0.006023991 -0.011872990 0.012642765 8 1 0.000881750 -0.000881438 -0.001059186 9 1 0.004878396 0.000369325 0.001652149 10 6 -0.003563672 0.003537807 0.002166735 11 1 -0.000796756 0.000882476 -0.001362680 12 1 -0.000060643 0.000949561 0.001571205 13 1 -0.000820151 -0.001345682 0.000316792 14 7 0.016090756 -0.001350315 0.019821149 15 6 -0.021032878 -0.010284320 0.030842676 16 6 -0.004518539 -0.001545261 0.021664987 17 6 -0.010482196 0.002570935 -0.006885186 18 6 0.003052920 0.002241056 0.002033694 19 6 0.002180626 0.000153021 0.001492568 20 6 -0.001851598 -0.003559500 0.001651711 21 6 -0.000978794 0.004478749 -0.004574391 22 6 0.001389510 -0.001580397 0.002661880 23 1 0.003969418 -0.002476049 0.007462429 24 1 -0.000819026 0.000116643 -0.000848160 25 1 -0.000648823 -0.000512676 0.000119353 26 1 0.000988460 0.000003665 0.000614427 27 1 0.002689250 -0.000045728 0.002082807 28 7 -0.022896243 -0.004743961 0.002299629 29 6 -0.006056192 0.006165117 -0.030462383 30 6 0.000457723 0.014246567 -0.007878903 31 6 0.011350912 0.003120254 0.006620479 32 6 -0.000752705 0.009737587 -0.005603444 33 6 -0.002064090 0.000411599 -0.002790882 34 6 0.006038420 0.000339500 0.003651998 35 6 -0.003292947 -0.007447228 0.004940855 36 1 -0.005859826 0.001665389 -0.004921181 37 1 0.000026460 0.000214372 -0.000681391 38 1 0.001302094 0.001268670 -0.000538939 39 1 -0.005891496 0.013050086 -0.009643287 40 1 0.008529991 0.022679332 -0.024399486 41 1 0.007218800 0.001068320 0.000275440 42 1 0.002159443 -0.002457852 -0.007704575 43 6 -0.006707829 0.020422600 -0.020939483 44 6 0.010523032 0.006938717 0.001594500 45 6 -0.004707206 0.001334378 0.009993079 46 6 -0.003223103 -0.001577524 -0.003582627 47 6 0.005611225 0.000785339 -0.000087093 48 6 -0.006281415 -0.000457926 0.003302375 49 6 -0.017328420 -0.000598099 -0.003276390 50 1 0.001774022 -0.001209223 -0.009384146 51 1 0.000290324 -0.000067830 -0.000339981 52 1 0.000248044 -0.000124167 -0.001516038 53 1 -0.000043438 0.000054770 0.000079488 54 1 0.001854961 0.000714630 0.001171919 55 8 0.012113515 -0.031408828 0.003262973 56 1 0.005761363 -0.014149089 0.002886969 57 8 0.004366859 0.001921627 0.003784313 58 1 -0.003796582 -0.014571750 -0.011642162 ------------------------------------------------------------------- Cartesian Forces: Max 0.031408828 RMS 0.007983905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.266509198 RMS 0.029641194 Search for a local minimum. Step number 30 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 22 23 24 25 26 27 28 30 29 ITU= 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00000 0.00069 0.00241 0.00335 Eigenvalues --- 0.00358 0.00496 0.00720 0.00818 0.01165 Eigenvalues --- 0.01466 0.01588 0.01739 0.01854 0.01981 Eigenvalues --- 0.02134 0.02196 0.02254 0.02266 0.02268 Eigenvalues --- 0.02281 0.02285 0.02287 0.02292 0.02296 Eigenvalues --- 0.02298 0.02300 0.02300 0.02301 0.02303 Eigenvalues --- 0.02304 0.02305 0.02308 0.02309 0.02312 Eigenvalues --- 0.02318 0.02326 0.02346 0.02812 0.03036 Eigenvalues --- 0.03833 0.04443 0.04718 0.05181 0.05450 Eigenvalues --- 0.05527 0.05562 0.05596 0.05686 0.05729 Eigenvalues --- 0.05757 0.05863 0.05902 0.06390 0.06500 Eigenvalues --- 0.06771 0.08674 0.09952 0.12840 0.13910 Eigenvalues --- 0.14674 0.15209 0.15657 0.15737 0.15924 Eigenvalues --- 0.15960 0.15980 0.15989 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16012 Eigenvalues --- 0.16016 0.16023 0.16048 0.16062 0.16081 Eigenvalues --- 0.16185 0.18025 0.20083 0.21424 0.21792 Eigenvalues --- 0.21983 0.21994 0.22003 0.22032 0.22138 Eigenvalues --- 0.22599 0.23263 0.23346 0.23616 0.24183 Eigenvalues --- 0.24458 0.24978 0.25181 0.25786 0.26637 Eigenvalues --- 0.28601 0.29230 0.29380 0.30003 0.30876 Eigenvalues --- 0.31062 0.32265 0.32671 0.33916 0.34399 Eigenvalues --- 0.34804 0.34981 0.35027 0.35055 0.35075 Eigenvalues --- 0.35135 0.35179 0.35199 0.35215 0.35351 Eigenvalues --- 0.35622 0.35844 0.35893 0.35912 0.35960 Eigenvalues --- 0.35969 0.35969 0.35989 0.35998 0.36006 Eigenvalues --- 0.36011 0.36012 0.36023 0.36029 0.36209 Eigenvalues --- 0.36616 0.36649 0.38839 0.43286 0.43350 Eigenvalues --- 0.43512 0.43574 0.43623 0.43910 0.44491 Eigenvalues --- 0.47150 0.47171 0.47529 0.47634 0.47912 Eigenvalues --- 0.48048 0.48140 0.48276 0.48383 0.48431 Eigenvalues --- 0.48512 0.48616 0.55068 0.57267 0.70750 Eigenvalues --- 0.89740 0.94594 1.50787 RFO step: Lambda=-4.92703961D-03 EMin=-4.99123796D-04 Quartic linear search produced a step of -0.96747. Iteration 1 RMS(Cart)= 0.34616394 RMS(Int)= 0.02333729 Iteration 2 RMS(Cart)= 0.16532543 RMS(Int)= 0.00449901 Iteration 3 RMS(Cart)= 0.00908548 RMS(Int)= 0.00082617 Iteration 4 RMS(Cart)= 0.00004014 RMS(Int)= 0.00082602 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00082602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88109 0.00691 0.02277 -0.00325 0.01952 2.90061 R2 2.91620 -0.01793 -0.01354 -0.00063 -0.01417 2.90203 R3 2.92421 -0.00695 -0.02513 0.00317 -0.02196 2.90225 R4 2.76768 0.02572 0.03921 -0.00524 0.03397 2.80165 R5 2.05597 0.00303 0.00779 -0.00073 0.00706 2.06302 R6 2.06237 -0.00136 -0.00365 0.00058 -0.00307 2.05930 R7 2.06153 0.00104 0.00257 -0.00050 0.00207 2.06359 R8 2.06478 -0.01501 -0.00114 0.00110 -0.00004 2.06474 R9 2.06250 -0.00160 -0.00453 -0.00023 -0.00476 2.05774 R10 2.04888 0.00516 0.01458 -0.00074 0.01384 2.06272 R11 2.06045 0.00151 0.00403 -0.00086 0.00317 2.06361 R12 2.05956 0.00049 0.00174 0.00035 0.00209 2.06166 R13 2.06060 0.00157 0.00438 -0.00015 0.00423 2.06483 R14 2.49836 0.03271 0.03554 -0.00474 0.03080 2.52916 R15 1.87956 0.01895 0.04300 -0.00606 0.03694 1.91651 R16 2.90255 0.03750 0.03351 -0.00444 0.02907 2.93162 R17 2.33079 0.00394 -0.00193 0.00147 -0.00046 2.33033 R18 2.88885 0.00065 0.00478 -0.00284 0.00194 2.89079 R19 2.72867 0.09732 0.08101 -0.00806 0.07295 2.80162 R20 2.08881 -0.01379 -0.03107 0.00468 -0.02638 2.06243 R21 2.62070 0.00317 0.01287 -0.00184 0.01102 2.63172 R22 2.66788 -0.00839 -0.02552 -0.00013 -0.02566 2.64222 R23 2.63149 0.00106 0.00165 -0.00054 0.00112 2.63261 R24 2.03893 0.00334 0.00558 0.00005 0.00563 2.04456 R25 2.61466 0.00472 0.01125 -0.00037 0.01088 2.62554 R26 2.04552 0.00070 0.00199 -0.00010 0.00189 2.04741 R27 2.62143 0.00535 0.01041 -0.00177 0.00864 2.63007 R28 2.04536 0.00081 0.00182 -0.00032 0.00150 2.04685 R29 2.62923 -0.00128 -0.00320 0.00168 -0.00152 2.62770 R30 2.04523 0.00111 0.00235 -0.00021 0.00214 2.04738 R31 2.06870 -0.00823 -0.02078 0.00112 -0.01965 2.04904 R32 2.74275 0.07810 0.04692 0.00647 0.05339 2.79614 R33 2.55812 0.01123 0.01292 -0.00969 0.00323 2.56135 R34 2.83363 0.05016 0.03543 -0.00641 0.02902 2.86265 R35 2.07940 -0.00472 -0.02192 0.00024 -0.02168 2.05772 R36 2.07377 -0.00776 -0.01320 0.00116 -0.01203 2.06173 R37 2.60952 0.00604 0.02305 0.00468 0.02772 2.63724 R38 2.64743 0.00764 -0.00693 -0.00394 -0.01086 2.63657 R39 2.62465 0.02043 0.00756 -0.00537 0.00217 2.62682 R40 2.06685 -0.03328 -0.02101 0.00341 -0.01760 2.04925 R41 2.62806 -0.01011 0.00036 0.00384 0.00418 2.63224 R42 2.04921 -0.01251 -0.00140 -0.00073 -0.00213 2.04709 R43 2.64193 -0.02396 -0.00973 -0.00307 -0.01280 2.62913 R44 2.04311 0.00184 0.00407 -0.00026 0.00381 2.04693 R45 2.61736 -0.00527 0.00991 0.00291 0.01284 2.63020 R46 2.04575 0.00062 0.00192 -0.00029 0.00163 2.04738 R47 2.02931 0.00779 0.02018 -0.00329 0.01689 2.04620 R48 2.83245 0.00241 0.00990 0.00611 0.01600 2.84845 R49 2.29844 0.02998 0.03623 -0.00217 0.03406 2.33250 R50 2.66017 -0.00808 -0.02201 0.00115 -0.02085 2.63932 R51 2.59374 0.02083 0.04294 -0.00447 0.03847 2.63221 R52 2.61350 0.00345 0.01327 -0.00010 0.01317 2.62667 R53 2.04093 0.00223 0.00563 -0.00094 0.00469 2.04562 R54 2.64656 -0.00224 -0.01487 0.00018 -0.01469 2.63187 R55 2.04714 -0.00008 -0.00012 0.00027 0.00015 2.04729 R56 2.61315 0.00403 0.01645 -0.00196 0.01449 2.62763 R57 2.04294 0.00145 0.00409 -0.00047 0.00362 2.04656 R58 2.63677 -0.00057 -0.00722 0.00120 -0.00602 2.63075 R59 2.04776 -0.00015 -0.00072 0.00024 -0.00048 2.04728 R60 2.06798 -0.00758 -0.01984 0.00282 -0.01702 2.05096 A1 1.93801 -0.00577 -0.00724 0.00832 0.00106 1.93906 A2 1.91593 0.00588 -0.00130 0.00020 -0.00105 1.91488 A3 1.91900 -0.00635 0.00576 0.00566 0.01140 1.93041 A4 1.91134 -0.00578 0.00237 -0.00593 -0.00358 1.90777 A5 1.91076 0.01720 0.01629 -0.00805 0.00812 1.91888 A6 1.86745 -0.00511 -0.01614 -0.00063 -0.01674 1.85071 A7 1.90491 0.00230 0.01077 -0.00002 0.01075 1.91566 A8 1.93891 -0.00013 -0.00124 -0.00095 -0.00219 1.93672 A9 1.93330 -0.00028 -0.00214 0.00033 -0.00181 1.93150 A10 1.89827 -0.00104 -0.00489 -0.00018 -0.00507 1.89320 A11 1.88905 -0.00078 -0.00261 0.00005 -0.00257 1.88648 A12 1.89841 -0.00011 -0.00006 0.00079 0.00073 1.89914 A13 1.91339 -0.00882 0.01807 -0.01110 0.00699 1.92038 A14 1.93766 0.00304 0.00212 0.00240 0.00454 1.94220 A15 1.91355 0.00035 -0.00077 0.00212 0.00134 1.91489 A16 1.90126 0.00532 -0.00332 0.00157 -0.00170 1.89956 A17 1.90106 0.00039 -0.01487 0.00535 -0.00953 1.89153 A18 1.89645 -0.00020 -0.00195 -0.00015 -0.00211 1.89434 A19 1.94371 -0.00081 -0.00519 -0.00200 -0.00719 1.93652 A20 1.92958 -0.00222 -0.01184 0.00192 -0.00991 1.91967 A21 1.93574 0.00007 0.00298 0.00201 0.00499 1.94074 A22 1.87837 0.00159 0.00923 -0.00052 0.00870 1.88707 A23 1.89080 0.00053 0.00306 0.00023 0.00329 1.89409 A24 1.88347 0.00099 0.00237 -0.00174 0.00064 1.88410 A25 2.21643 0.01871 -0.00424 0.00668 0.00236 2.21878 A26 2.05050 -0.01122 0.00696 -0.00457 0.00231 2.05281 A27 2.01220 -0.00901 -0.00426 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A83 2.08219 0.02908 0.04518 -0.00247 0.04267 2.12486 A84 2.08538 -0.00527 -0.01449 -0.00135 -0.01588 2.06950 A85 2.17446 -0.01524 -0.09688 0.01463 -0.08227 2.09219 A86 2.00699 0.01760 0.10665 -0.01450 0.09213 2.09912 A87 2.09603 -0.00230 -0.00883 0.00029 -0.00855 2.08748 A88 2.08555 0.00151 0.01176 -0.00104 0.01073 2.09628 A89 2.09855 -0.00127 -0.00875 0.00556 -0.00320 2.09535 A90 2.09908 -0.00024 -0.00302 -0.00453 -0.00756 2.09152 A91 2.09740 0.00214 -0.00098 0.00117 0.00019 2.09759 A92 2.09157 -0.00112 -0.00161 -0.00122 -0.00283 2.08874 A93 2.09417 -0.00102 0.00262 0.00005 0.00267 2.09684 A94 2.09230 0.00098 -0.00049 -0.00168 -0.00217 2.09012 A95 2.09674 -0.00100 -0.00088 0.00126 0.00039 2.09713 A96 2.09413 0.00002 0.00136 0.00043 0.00180 2.09593 A97 2.09341 -0.00117 0.00360 0.00103 0.00463 2.09804 A98 2.10191 0.00015 -0.00446 -0.00040 -0.00485 2.09706 A99 2.08787 0.00102 0.00085 -0.00063 0.00022 2.08809 A100 2.10135 -0.00114 -0.00500 0.00026 -0.00473 2.09662 A101 2.05341 0.00671 0.04561 -0.00147 0.04415 2.09756 A102 2.12835 -0.00557 -0.04072 0.00134 -0.03938 2.08896 D1 -1.04094 0.00692 0.00799 -0.00072 0.00730 -1.03364 D2 1.05209 0.00704 0.00810 -0.00155 0.00657 1.05866 D3 -3.11913 0.00661 0.00575 -0.00097 0.00480 -3.11433 D4 1.07505 -0.00017 0.00540 -0.00259 0.00280 1.07784 D5 -3.11511 -0.00006 0.00552 -0.00342 0.00207 -3.11304 D6 -1.00315 -0.00048 0.00316 -0.00283 0.00030 -1.00284 D7 3.12494 -0.00666 -0.01162 0.00012 -0.01149 3.11345 D8 -1.06521 -0.00654 -0.01150 -0.00071 -0.01222 -1.07743 D9 1.04675 -0.00696 -0.01386 -0.00012 -0.01399 1.03277 D10 3.13401 -0.00445 -0.02388 0.03676 0.01289 -3.13629 D11 -1.04772 -0.00165 -0.01463 0.03298 0.01833 -1.02939 D12 1.04786 0.00025 -0.01622 0.03570 0.01947 1.06734 D13 1.01533 -0.00422 -0.01914 0.03506 0.01590 1.03124 D14 3.11679 -0.00142 -0.00989 0.03128 0.02135 3.13814 D15 -1.07081 0.00049 -0.01148 0.03399 0.02249 -1.04833 D16 -1.02704 -0.00466 -0.01044 0.04390 0.03351 -0.99353 D17 1.07442 -0.00186 -0.00119 0.04012 0.03895 1.11337 D18 -3.11319 0.00005 -0.00278 0.04284 0.04009 -3.07309 D19 3.13225 -0.00000 0.00421 -0.00582 -0.00163 3.13062 D20 -1.06355 -0.00000 0.00465 -0.00651 -0.00187 -1.06542 D21 1.02503 -0.00017 0.00182 -0.00613 -0.00432 1.02071 D22 -1.01900 -0.00712 -0.00409 0.00081 -0.00330 -1.02230 D23 1.06838 -0.00712 -0.00364 0.00012 -0.00353 1.06485 D24 -3.12622 -0.00729 -0.00648 0.00050 -0.00599 -3.13221 D25 1.05045 0.00733 0.00735 -0.01235 -0.00497 1.04547 D26 3.13783 0.00733 0.00780 -0.01304 -0.00521 3.13262 D27 -1.05677 0.00717 0.00496 -0.01265 -0.00767 -1.06444 D28 1.07691 -0.01145 -0.00679 0.03103 0.02424 1.10115 D29 -1.96295 0.00825 0.01093 0.04563 0.05657 -1.90638 D30 -1.05663 -0.01138 -0.01235 0.02225 0.00993 -1.04670 D31 2.18670 0.00831 0.00537 0.03685 0.04226 2.22896 D32 -3.12646 -0.01090 -0.01462 0.03403 0.01936 -3.10710 D33 0.11687 0.00879 0.00310 0.04863 0.05169 0.16856 D34 -3.13779 0.05243 0.04149 -0.03501 0.00657 -3.13122 D35 0.00050 0.01009 0.03015 -0.01240 0.01763 0.01813 D36 -0.09601 0.03296 0.02477 -0.04942 -0.02452 -0.12053 D37 3.04228 -0.00938 0.01344 -0.02681 -0.01346 3.02881 D38 1.40356 -0.03261 0.00476 0.02420 0.02912 1.43267 D39 -0.91070 -0.02657 -0.01441 0.02683 0.01205 -0.89864 D40 -2.84628 -0.05504 -0.04410 0.03227 -0.01139 -2.85767 D41 -1.73504 0.00583 0.01533 0.00367 0.01899 -1.71605 D42 2.23389 0.01187 -0.00384 0.00629 0.00193 2.23582 D43 0.29830 -0.01660 -0.03353 0.01173 -0.02151 0.27679 D44 0.07698 -0.03909 -0.02132 -0.01311 -0.03465 0.04232 D45 -3.13020 -0.03971 -0.03726 0.00298 -0.03454 3.11845 D46 2.38759 0.04094 0.02637 -0.02082 0.00550 2.39309 D47 -0.81958 0.04032 0.01044 -0.00473 0.00561 -0.81397 D48 -1.90666 -0.00360 0.02248 -0.01171 0.01111 -1.89555 D49 1.16935 -0.00421 0.00655 0.00437 0.01122 1.18057 D50 -1.75166 -0.09254 -0.03222 -0.10139 -0.13826 -1.88992 D51 1.41042 -0.04974 -0.02989 -0.01370 -0.03931 1.37111 D52 2.15773 -0.04384 0.00145 -0.10347 -0.10635 2.05138 D53 -0.96337 -0.00104 0.00378 -0.01578 -0.00740 -0.97077 D54 0.14704 -0.03184 0.00886 -0.11586 -0.11142 0.03562 D55 -2.97406 0.01096 0.01119 -0.02818 -0.01247 -2.98653 D56 3.08376 0.00010 -0.00941 0.01369 0.00392 3.08768 D57 -0.06005 -0.00020 -0.01144 0.00929 -0.00244 -0.06249 D58 0.00882 0.00046 0.00514 -0.00260 0.00255 0.01137 D59 -3.13499 0.00016 0.00311 -0.00699 -0.00382 -3.13880 D60 -3.09575 0.00070 0.01447 -0.01290 0.00120 -3.09454 D61 0.05575 0.00004 0.00421 -0.00923 -0.00538 0.05037 D62 -0.01534 -0.00038 -0.00261 0.00202 -0.00053 -0.01587 D63 3.13616 -0.00104 -0.01287 0.00569 -0.00712 3.12904 D64 0.00201 -0.00025 -0.00362 0.00103 -0.00264 -0.00063 D65 3.13910 -0.00023 -0.00302 -0.00102 -0.00401 3.13509 D66 -3.13737 0.00005 -0.00165 0.00543 0.00362 -3.13374 D67 -0.00028 0.00007 -0.00104 0.00338 0.00225 0.00197 D68 -0.00641 -0.00007 -0.00067 0.00121 0.00058 -0.00583 D69 3.13479 0.00014 0.00303 -0.00256 0.00048 3.13527 D70 3.13969 -0.00008 -0.00124 0.00325 0.00198 -3.14152 D71 -0.00230 0.00012 0.00245 -0.00052 0.00189 -0.00042 D72 -0.00026 0.00020 0.00339 -0.00180 0.00161 0.00135 D73 -3.13519 0.00030 0.00225 -0.00352 -0.00133 -3.13652 D74 -3.14146 -0.00001 -0.00030 0.00197 0.00170 -3.13975 D75 0.00680 0.00009 -0.00144 0.00025 -0.00123 0.00557 D76 0.01126 0.00004 -0.00170 0.00016 -0.00160 0.00966 D77 -3.13988 0.00064 0.00820 -0.00335 0.00466 -3.13522 D78 -3.13698 -0.00006 -0.00055 0.00188 0.00134 -3.13564 D79 -0.00493 0.00054 0.00935 -0.00163 0.00760 0.00266 D80 1.79781 0.07191 0.10423 0.00205 0.10474 1.90255 D81 -2.28265 0.06101 0.07069 -0.00124 0.06725 -2.21540 D82 -0.26955 0.00896 0.05183 -0.00303 0.04723 -0.22232 D83 -1.36792 0.02339 0.10514 -0.10168 0.00547 -1.36245 D84 0.83481 0.01248 0.07160 -0.10496 -0.03202 0.80279 D85 2.84791 -0.03957 0.05274 -0.10675 -0.05204 2.79586 D86 2.85334 -0.02070 0.09050 0.03074 0.12502 2.97836 D87 -0.20800 -0.02033 0.01828 0.02778 0.04987 -0.15813 D88 -0.26252 0.03046 0.08868 0.14128 0.22615 -0.03637 D89 2.95933 0.03083 0.01646 0.13832 0.15099 3.11033 D90 -0.53112 -0.02036 0.09173 -0.36201 -0.26997 -0.80109 D91 2.65819 -0.01676 0.08630 -0.36845 -0.28193 2.37627 D92 -2.71499 -0.02625 0.10043 -0.34229 -0.24257 -2.95755 D93 0.47433 -0.02265 0.09500 -0.34872 -0.25452 0.21980 D94 1.51841 0.03273 0.14078 -0.36205 -0.22074 1.29767 D95 -1.57546 0.03632 0.13535 -0.36848 -0.23270 -1.80816 D96 -3.10582 0.00885 0.00956 -0.01676 -0.00733 -3.11315 D97 0.02058 0.00702 0.03676 -0.03095 0.00569 0.02627 D98 -0.00933 0.00226 0.01225 -0.00971 0.00252 -0.00681 D99 3.11707 0.00043 0.03945 -0.02390 0.01554 3.13261 D100 3.09773 -0.00025 -0.00285 0.01649 0.01346 3.11119 D101 -0.04665 -0.00017 -0.00564 0.00984 0.00400 -0.04265 D102 0.00487 -0.00087 -0.01103 0.01064 -0.00034 0.00453 D103 -3.13951 -0.00078 -0.01382 0.00400 -0.00980 3.13387 D104 0.01029 -0.00198 -0.00861 0.00147 -0.00714 0.00315 D105 -3.14124 -0.00290 0.00234 -0.00545 -0.00314 3.13880 D106 -3.11614 -0.00028 -0.03569 0.01559 -0.02016 -3.13630 D107 0.01551 -0.00120 -0.02474 0.00866 -0.01616 -0.00065 D108 -0.00660 0.00064 0.00352 0.00598 0.00951 0.00290 D109 3.13946 0.00029 0.00415 -0.00516 -0.00101 3.13846 D110 -3.13807 0.00144 -0.00762 0.01302 0.00535 -3.13272 D111 0.00800 0.00109 -0.00699 0.00189 -0.00516 0.00283 D112 0.00221 0.00052 -0.00234 -0.00501 -0.00738 -0.00517 D113 3.14134 0.00006 0.00933 -0.00610 0.00318 -3.13867 D114 3.13933 0.00087 -0.00297 0.00613 0.00315 -3.14071 D115 -0.00473 0.00041 0.00870 0.00504 0.01370 0.00897 D116 -0.00136 -0.00047 0.00617 -0.00334 0.00279 0.00143 D117 -3.14013 -0.00056 0.00893 0.00337 0.01221 -3.12792 D118 -3.14050 -0.00002 -0.00546 -0.00225 -0.00773 3.13496 D119 0.00392 -0.00011 -0.00270 0.00447 0.00169 0.00562 D120 2.05355 -0.00044 0.00424 -0.16617 -0.16202 1.89153 D121 -1.20310 0.00012 0.01404 -0.16207 -0.14796 -1.35106 D122 -1.16844 0.00074 0.07678 -0.16326 -0.08656 -1.25500 D123 1.85809 0.00131 0.08658 -0.15916 -0.07250 1.78559 D124 3.04803 0.00109 0.01295 0.00343 0.01634 3.06436 D125 -0.09684 0.00098 0.01245 -0.00245 0.00992 -0.08692 D126 0.02700 -0.00066 -0.00397 -0.00002 -0.00390 0.02310 D127 -3.11787 -0.00077 -0.00447 -0.00590 -0.01032 -3.12819 D128 -3.04225 0.00086 -0.00098 -0.00649 -0.00760 -3.04985 D129 0.08580 0.00051 -0.00873 0.00422 -0.00434 0.08146 D130 -0.01012 0.00039 0.00268 -0.00150 0.00113 -0.00899 D131 3.11793 0.00004 -0.00506 0.00921 0.00439 3.12232 D132 -0.02402 0.00044 0.00375 -0.00028 0.00341 -0.02061 D133 3.12770 0.00009 -0.00014 -0.00092 -0.00110 3.12660 D134 3.12085 0.00054 0.00426 0.00558 0.00981 3.13066 D135 -0.01062 0.00019 0.00037 0.00494 0.00530 -0.00532 D136 0.00433 -0.00010 -0.00252 0.00211 -0.00044 0.00388 D137 -3.13142 -0.00023 -0.00249 -0.00111 -0.00357 -3.13499 D138 3.13578 0.00025 0.00136 0.00274 0.00405 3.13984 D139 0.00003 0.00012 0.00139 -0.00047 0.00092 0.00096 D140 0.01273 -0.00019 0.00107 -0.00359 -0.00247 0.01026 D141 -3.12955 -0.00002 0.00323 -0.00606 -0.00274 -3.13228 D142 -3.13470 -0.00007 0.00103 -0.00037 0.00066 -3.13404 D143 0.00621 0.00011 0.00319 -0.00284 0.00039 0.00660 D144 -0.00978 0.00004 -0.00117 0.00330 0.00210 -0.00767 D145 -3.13723 0.00031 0.00584 -0.00786 -0.00180 -3.13903 D146 3.13249 -0.00013 -0.00332 0.00575 0.00238 3.13487 D147 0.00504 0.00013 0.00369 -0.00541 -0.00153 0.00351 Item Value Threshold Converged? Maximum Force 0.266509 0.000450 NO RMS Force 0.029641 0.000300 NO Maximum Displacement 2.207591 0.001800 NO RMS Displacement 0.497340 0.001200 NO Predicted change in Energy=-3.723495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184994 2.716974 1.315403 2 6 0 -3.703485 2.878871 1.160483 3 1 0 -4.033322 3.780935 1.679433 4 1 0 -3.981444 2.963584 0.110206 5 1 0 -4.228414 2.026076 1.595992 6 6 0 -1.438238 3.929522 0.740582 7 1 0 -0.360145 3.793752 0.854961 8 1 0 -1.664949 4.069116 -0.315275 9 1 0 -1.730641 4.831949 1.280572 10 6 0 -1.829693 2.559420 2.801215 11 1 0 -0.753348 2.431493 2.933939 12 1 0 -2.136516 3.448329 3.354335 13 1 0 -2.338392 1.697589 3.239831 14 7 0 -1.722024 1.475803 0.649700 15 6 0 -1.789436 1.185547 -0.655081 16 6 0 -1.242630 -0.198482 -1.093419 17 6 0 -2.226273 -1.354205 -0.901441 18 6 0 -3.519905 -1.162222 -0.422773 19 6 0 -4.408056 -2.230741 -0.321618 20 6 0 -4.013403 -3.508181 -0.699448 21 6 0 -2.725119 -3.708908 -1.186348 22 6 0 -1.841432 -2.640484 -1.291770 23 1 0 -0.843986 -2.816063 -1.679061 24 1 0 -2.406374 -4.699218 -1.488829 25 1 0 -4.701855 -4.340154 -0.615390 26 1 0 -5.408117 -2.060960 0.059050 27 1 0 -3.846729 -0.177569 -0.115818 28 7 0 0.126534 -0.519142 -0.623808 29 6 0 1.201651 -0.513548 -1.640401 30 6 0 2.182383 0.636253 -1.536050 31 6 0 1.739279 1.946276 -1.348682 32 6 0 2.644761 2.999198 -1.287764 33 6 0 4.010362 2.757222 -1.417449 34 6 0 4.461884 1.455679 -1.611775 35 6 0 3.551699 0.404270 -1.669398 36 1 0 3.912073 -0.607333 -1.808159 37 1 0 5.522045 1.255709 -1.711188 38 1 0 4.715319 3.578403 -1.372815 39 1 0 2.283208 4.010241 -1.144423 40 1 0 0.679595 2.154628 -1.250623 41 1 0 1.735396 -1.461637 -1.596295 42 1 0 0.712001 -0.486603 -2.615000 43 6 0 0.321925 -0.933924 0.651696 44 6 0 1.672143 -1.459764 1.066980 45 6 0 2.486473 -0.698427 1.908360 46 6 0 3.691396 -1.216587 2.368459 47 6 0 4.080562 -2.505690 2.012867 48 6 0 3.261199 -3.272006 1.191377 49 6 0 2.061761 -2.749946 0.715105 50 1 0 1.427538 -3.356346 0.076384 51 1 0 3.553512 -4.278684 0.917783 52 1 0 5.016576 -2.911237 2.376572 53 1 0 4.324212 -0.614666 3.009506 54 1 0 2.184741 0.300437 2.196497 55 8 0 -0.581925 -0.899217 1.491554 56 1 0 -1.136742 -0.055278 -2.170181 57 8 0 -2.240446 1.926641 -1.531464 58 1 0 -1.416715 0.710778 1.241365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1859093 0.1354625 0.1033679 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2953.4683521632 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.09D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.20D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999957 0.004266 -0.002787 0.007709 Ang= 1.06 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.978151 0.056579 0.021736 -0.198866 Ang= 24.00 deg. 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. Inv3: Mode=1 IEnd= 47068563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2067 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3255 1426. Error on total polarization charges = 0.02360 SCF Done: E(RB3LYP) = -1267.99545620 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001495395 0.000378642 -0.001076981 2 6 -0.000264528 0.000654196 0.000399298 3 1 0.000305286 0.000006213 0.000275262 4 1 -0.000097154 -0.000100012 0.000088852 5 1 -0.000193612 -0.000109097 0.000038995 6 6 -0.000095061 -0.000239763 -0.000050311 7 1 0.000439157 0.000463348 0.000586219 8 1 -0.000173869 0.000067198 -0.000083583 9 1 0.000362858 0.000062726 0.000043853 10 6 -0.000169202 0.000074409 0.000438467 11 1 0.000021016 0.000016727 -0.000291564 12 1 -0.000170824 0.000162613 0.000183797 13 1 -0.000268863 -0.000054276 -0.000020307 14 7 0.001259226 0.000049867 0.003698302 15 6 -0.000917700 0.000775295 0.000239920 16 6 -0.000976308 0.001469738 0.003050716 17 6 -0.000595088 0.000273651 -0.000516961 18 6 0.000257065 -0.000225756 0.000658314 19 6 0.000260557 0.000067020 0.000204672 20 6 -0.000008944 -0.000488701 0.000260871 21 6 -0.000201033 0.000886321 -0.000865452 22 6 -0.000196427 -0.000622092 0.000507900 23 1 0.000201470 -0.000258023 0.000626632 24 1 -0.000144666 0.000031098 -0.000051641 25 1 -0.000168889 -0.000051610 0.000030635 26 1 0.000129469 0.000041674 0.000068337 27 1 0.000149878 -0.000005355 0.000311719 28 7 -0.003477893 0.000793322 0.001941756 29 6 -0.000459886 -0.000601429 -0.003777448 30 6 0.000929358 0.000313170 0.000082996 31 6 0.000703543 0.000118827 0.001211690 32 6 0.000044653 0.000464290 -0.000372253 33 6 -0.000266633 0.000543744 0.000138859 34 6 0.000409332 0.000232697 0.000436204 35 6 -0.000083274 -0.000879513 0.000567159 36 1 -0.000974095 -0.000316310 -0.000507238 37 1 -0.000011591 0.000053842 -0.000049998 38 1 0.000242085 -0.000069128 -0.000210557 39 1 0.000275910 -0.000012867 -0.000024534 40 1 -0.000040769 0.000529375 -0.001143255 41 1 0.000726551 0.001274238 -0.000740420 42 1 0.000689245 -0.000574311 -0.000477355 43 6 -0.000225549 0.001600127 -0.004782711 44 6 0.000636876 0.000685774 0.001289523 45 6 -0.000712464 0.000561842 0.000935049 46 6 0.000018666 -0.000496018 -0.000358178 47 6 0.000572226 0.000204283 0.000152143 48 6 -0.001044720 -0.000123737 0.000231149 49 6 -0.002328475 0.000049285 -0.000593730 50 1 0.000813680 0.000053263 -0.000797609 51 1 0.000026360 -0.000052798 0.000034815 52 1 0.000071620 0.000001157 -0.000193194 53 1 -0.000037163 -0.000068364 0.000044871 54 1 0.000294059 0.000003816 0.000630888 55 8 0.001779673 -0.003385612 -0.000257153 56 1 0.000215520 -0.002332948 -0.000554651 57 8 0.001393494 -0.000318954 0.000802899 58 1 -0.000419552 -0.001577114 -0.002415678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782711 RMS 0.000940889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008160766 RMS 0.001125361 Search for a local minimum. Step number 31 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 21 22 23 24 25 26 27 28 30 31 29 DE= 1.02D-03 DEPred=-3.72D-02 R=-2.75D-02 Trust test=-2.75D-02 RLast= 1.02D+00 DXMaxT set to 2.84D-01 ITU= -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95175. Iteration 1 RMS(Cart)= 0.16479513 RMS(Int)= 0.02341474 Iteration 2 RMS(Cart)= 0.08725233 RMS(Int)= 0.00402745 Iteration 3 RMS(Cart)= 0.00680071 RMS(Int)= 0.00001923 Iteration 4 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000828 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90061 0.00062 0.00382 0.00000 0.00382 2.90443 R2 2.90203 0.00053 0.00017 0.00000 0.00017 2.90220 R3 2.90225 -0.00061 -0.00382 0.00000 -0.00382 2.89843 R4 2.80165 0.00124 0.00624 0.00000 0.00624 2.80789 R5 2.06302 0.00039 0.00094 0.00000 0.00094 2.06397 R6 2.05930 0.00004 -0.00067 0.00000 -0.00067 2.05863 R7 2.06359 0.00018 0.00056 0.00000 0.00056 2.06415 R8 2.06474 -0.00039 -0.00108 0.00000 -0.00108 2.06365 R9 2.05774 0.00009 0.00008 0.00000 0.00008 2.05782 R10 2.06272 0.00035 0.00118 0.00000 0.00118 2.06389 R11 2.06361 0.00028 0.00095 0.00000 0.00095 2.06456 R12 2.06166 -0.00011 -0.00028 0.00000 -0.00028 2.06138 R13 2.06483 0.00016 0.00028 0.00000 0.00028 2.06511 R14 2.52916 0.00112 0.00565 0.00000 0.00565 2.53481 R15 1.91651 0.00286 0.00714 0.00000 0.00714 1.92365 R16 2.93162 0.00364 0.00530 0.00000 0.00530 2.93692 R17 2.33033 0.00042 -0.00146 0.00000 -0.00146 2.32887 R18 2.89079 0.00079 0.00286 0.00000 0.00286 2.89365 R19 2.80162 0.00647 0.01026 0.00000 0.01026 2.81188 R20 2.06243 -0.00219 -0.00545 0.00000 -0.00545 2.05698 R21 2.63172 0.00096 0.00217 0.00000 0.00217 2.63389 R22 2.64222 -0.00028 -0.00069 0.00000 -0.00069 2.64154 R23 2.63261 0.00007 0.00056 0.00000 0.00056 2.63317 R24 2.04456 0.00028 0.00013 0.00000 0.00013 2.04469 R25 2.62554 0.00057 0.00071 0.00000 0.00071 2.62625 R26 2.04741 0.00006 0.00016 0.00000 0.00016 2.04757 R27 2.63007 0.00076 0.00202 0.00000 0.00202 2.63209 R28 2.04685 0.00015 0.00036 0.00000 0.00036 2.04722 R29 2.62770 -0.00044 -0.00169 0.00000 -0.00169 2.62601 R30 2.04738 0.00015 0.00027 0.00000 0.00027 2.04765 R31 2.04904 -0.00068 -0.00173 0.00000 -0.00173 2.04731 R32 2.79614 0.00214 -0.00466 0.00000 -0.00466 2.79148 R33 2.56135 0.00266 0.00963 0.00000 0.00963 2.57099 R34 2.86265 0.00143 0.00724 0.00000 0.00724 2.86988 R35 2.05772 -0.00022 -0.00093 0.00000 -0.00093 2.05679 R36 2.06173 -0.00098 -0.00153 0.00000 -0.00153 2.06020 R37 2.63724 0.00109 -0.00371 0.00000 -0.00371 2.63353 R38 2.63657 -0.00038 0.00352 0.00000 0.00352 2.64009 R39 2.62682 0.00079 0.00537 0.00000 0.00537 2.63219 R40 2.04925 -0.00125 -0.00392 0.00000 -0.00392 2.04533 R41 2.63224 -0.00007 -0.00363 0.00000 -0.00363 2.62862 R42 2.04709 0.00020 0.00065 0.00000 0.00065 2.04773 R43 2.62913 -0.00017 0.00260 0.00000 0.00260 2.63173 R44 2.04693 0.00019 0.00038 0.00000 0.00038 2.04730 R45 2.63020 0.00050 -0.00247 0.00000 -0.00247 2.62773 R46 2.04738 0.00007 0.00034 0.00000 0.00034 2.04771 R47 2.04620 0.00113 0.00378 0.00000 0.00378 2.04998 R48 2.84845 -0.00127 -0.00549 0.00000 -0.00549 2.84295 R49 2.33250 0.00333 0.00322 0.00000 0.00322 2.33573 R50 2.63932 -0.00122 -0.00180 0.00000 -0.00180 2.63752 R51 2.63221 0.00203 0.00562 0.00000 0.00562 2.63784 R52 2.62667 0.00028 0.00052 0.00000 0.00052 2.62718 R53 2.04562 0.00055 0.00107 0.00000 0.00107 2.04669 R54 2.63187 0.00014 -0.00065 0.00000 -0.00065 2.63122 R55 2.04729 -0.00006 -0.00026 0.00000 -0.00026 2.04703 R56 2.62763 0.00078 0.00239 0.00000 0.00239 2.63003 R57 2.04656 0.00019 0.00058 0.00000 0.00058 2.04714 R58 2.63075 -0.00017 -0.00137 0.00000 -0.00137 2.62938 R59 2.04728 -0.00003 -0.00026 0.00000 -0.00026 2.04703 R60 2.05096 -0.00111 -0.00332 0.00000 -0.00332 2.04764 A1 1.93906 -0.00067 -0.00813 0.00000 -0.00813 1.93093 A2 1.91488 0.00041 -0.00027 0.00000 -0.00027 1.91460 A3 1.93041 -0.00044 -0.00519 0.00000 -0.00519 1.92522 A4 1.90777 0.00018 0.00574 0.00000 0.00574 1.91351 A5 1.91888 0.00073 0.00830 0.00000 0.00830 1.92718 A6 1.85071 -0.00018 0.00005 0.00000 0.00005 1.85077 A7 1.91566 0.00018 0.00037 0.00000 0.00037 1.91602 A8 1.93672 0.00011 0.00086 0.00000 0.00086 1.93758 A9 1.93150 -0.00004 -0.00038 0.00000 -0.00038 1.93111 A10 1.89320 -0.00011 0.00001 0.00000 0.00001 1.89321 A11 1.88648 -0.00001 -0.00012 0.00000 -0.00012 1.88636 A12 1.89914 -0.00013 -0.00076 0.00000 -0.00076 1.89838 A13 1.92038 0.00111 0.01112 0.00000 0.01112 1.93151 A14 1.94220 -0.00028 -0.00224 0.00000 -0.00224 1.93997 A15 1.91489 -0.00002 -0.00204 0.00000 -0.00204 1.91286 A16 1.89956 -0.00040 -0.00165 0.00000 -0.00165 1.89791 A17 1.89153 -0.00050 -0.00556 0.00000 -0.00556 1.88597 A18 1.89434 0.00006 0.00009 0.00000 0.00009 1.89443 A19 1.93652 0.00020 0.00174 0.00000 0.00174 1.93826 A20 1.91967 -0.00036 -0.00221 0.00000 -0.00221 1.91746 A21 1.94074 -0.00021 -0.00183 0.00000 -0.00183 1.93891 A22 1.88707 0.00013 0.00080 0.00000 0.00080 1.88787 A23 1.89409 -0.00001 -0.00013 0.00000 -0.00013 1.89396 A24 1.88410 0.00027 0.00172 0.00000 0.00172 1.88582 A25 2.21878 -0.00224 -0.00641 0.00000 -0.00641 2.21237 A26 2.05281 0.00107 0.00466 0.00000 0.00466 2.05747 A27 2.00460 0.00116 0.00305 0.00000 0.00305 2.00765 A28 2.03889 0.00509 0.00256 0.00000 0.00256 2.04146 A29 2.19067 -0.00436 -0.00796 0.00000 -0.00796 2.18271 A30 2.05360 -0.00073 0.00534 0.00000 0.00534 2.05894 A31 1.99535 -0.00257 -0.01121 0.00000 -0.01121 1.98414 A32 2.01415 0.00323 0.01319 0.00000 0.01319 2.02734 A33 1.76797 -0.00045 0.00916 0.00000 0.00917 1.77714 A34 1.97216 0.00055 0.00044 0.00000 0.00044 1.97260 A35 1.86015 0.00005 -0.00860 0.00000 -0.00860 1.85154 A36 1.82481 -0.00110 -0.00356 0.00000 -0.00355 1.82126 A37 2.13682 -0.00061 -0.00074 0.00000 -0.00074 2.13608 A38 2.07488 0.00080 0.00120 0.00000 0.00121 2.07609 A39 2.06968 -0.00021 -0.00144 0.00000 -0.00144 2.06824 A40 2.10764 -0.00010 -0.00087 0.00000 -0.00087 2.10676 A41 2.09852 0.00021 0.00286 0.00000 0.00286 2.10139 A42 2.07699 -0.00011 -0.00196 0.00000 -0.00196 2.07503 A43 2.09945 0.00002 0.00112 0.00000 0.00112 2.10057 A44 2.08723 -0.00015 -0.00187 0.00000 -0.00187 2.08536 A45 2.09649 0.00013 0.00075 0.00000 0.00075 2.09724 A46 2.08366 -0.00008 -0.00044 0.00000 -0.00044 2.08321 A47 2.09969 0.00012 0.00078 0.00000 0.00078 2.10047 A48 2.09984 -0.00004 -0.00034 0.00000 -0.00034 2.09950 A49 2.09897 -0.00022 -0.00161 0.00000 -0.00161 2.09736 A50 2.09650 0.00013 0.00071 0.00000 0.00071 2.09722 A51 2.08770 0.00008 0.00090 0.00000 0.00090 2.08860 A52 2.10688 0.00059 0.00321 0.00000 0.00321 2.11009 A53 2.09655 -0.00040 -0.00482 0.00000 -0.00482 2.09174 A54 2.07975 -0.00019 0.00161 0.00000 0.00161 2.08136 A55 2.04046 0.00264 0.01236 0.00000 0.01243 2.05288 A56 2.09140 0.00553 0.01203 0.00000 0.01210 2.10350 A57 2.14475 -0.00816 -0.01836 0.00000 -0.01829 2.12646 A58 2.01081 0.00278 0.02019 0.00000 0.02019 2.03100 A59 1.90185 0.00039 0.01192 0.00000 0.01191 1.91376 A60 1.86265 -0.00110 -0.00322 0.00000 -0.00322 1.85943 A61 1.91850 -0.00222 -0.01662 0.00000 -0.01661 1.90188 A62 1.91065 -0.00047 -0.01077 0.00000 -0.01077 1.89988 A63 1.85217 0.00051 -0.00310 0.00000 -0.00309 1.84908 A64 2.11319 0.00334 0.03208 0.00000 0.03208 2.14527 A65 2.09741 -0.00310 -0.03272 0.00000 -0.03272 2.06469 A66 2.07205 -0.00025 0.00044 0.00000 0.00044 2.07249 A67 2.10609 -0.00012 -0.00164 0.00000 -0.00164 2.10445 A68 2.09759 0.00017 -0.00157 0.00000 -0.00157 2.09602 A69 2.07950 -0.00005 0.00315 0.00000 0.00315 2.08265 A70 2.09781 0.00010 0.00226 0.00000 0.00226 2.10007 A71 2.08903 0.00005 -0.00139 0.00000 -0.00139 2.08764 A72 2.09632 -0.00015 -0.00085 0.00000 -0.00085 2.09547 A73 2.08712 -0.00018 -0.00211 0.00000 -0.00211 2.08501 A74 2.09730 0.00013 0.00193 0.00000 0.00193 2.09923 A75 2.09874 0.00005 0.00019 0.00000 0.00019 2.09893 A76 2.09467 0.00036 0.00142 0.00000 0.00142 2.09610 A77 2.09792 -0.00019 -0.00094 0.00000 -0.00094 2.09699 A78 2.09056 -0.00017 -0.00050 0.00000 -0.00050 2.09006 A79 2.10859 0.00010 -0.00037 0.00000 -0.00037 2.10823 A80 2.08774 -0.00021 0.00014 0.00000 0.00014 2.08788 A81 2.08679 0.00011 0.00027 0.00000 0.00027 2.08706 A82 2.08881 -0.00344 -0.00469 0.00000 -0.00469 2.08411 A83 2.12486 0.00391 0.00384 0.00000 0.00384 2.12870 A84 2.06950 -0.00048 0.00086 0.00000 0.00086 2.07036 A85 2.09219 -0.00205 -0.01700 0.00000 -0.01700 2.07518 A86 2.09912 0.00171 0.01723 0.00000 0.01723 2.11635 A87 2.08748 0.00034 -0.00055 0.00000 -0.00055 2.08693 A88 2.09628 -0.00009 0.00136 0.00000 0.00136 2.09764 A89 2.09535 -0.00038 -0.00556 0.00000 -0.00556 2.08979 A90 2.09152 0.00047 0.00423 0.00000 0.00423 2.09574 A91 2.09759 0.00011 -0.00115 0.00000 -0.00115 2.09644 A92 2.08874 -0.00007 0.00111 0.00000 0.00111 2.08985 A93 2.09684 -0.00004 0.00003 0.00000 0.00003 2.09688 A94 2.09012 0.00029 0.00159 0.00000 0.00159 2.09171 A95 2.09713 -0.00022 -0.00123 0.00000 -0.00123 2.09590 A96 2.09593 -0.00006 -0.00037 0.00000 -0.00037 2.09556 A97 2.09804 -0.00040 -0.00086 0.00000 -0.00086 2.09717 A98 2.09706 0.00022 0.00023 0.00000 0.00023 2.09729 A99 2.08809 0.00018 0.00063 0.00000 0.00063 2.08872 A100 2.09662 -0.00025 -0.00042 0.00000 -0.00042 2.09620 A101 2.09756 0.00039 0.00285 0.00000 0.00286 2.10041 A102 2.08896 -0.00015 -0.00258 0.00000 -0.00258 2.08638 D1 -1.03364 0.00006 0.00092 0.00000 0.00092 -1.03272 D2 1.05866 0.00010 0.00172 0.00000 0.00172 1.06038 D3 -3.11433 -0.00002 0.00108 0.00000 0.00108 -3.11325 D4 1.07784 0.00012 0.00265 0.00000 0.00265 1.08050 D5 -3.11304 0.00016 0.00345 0.00000 0.00345 -3.10959 D6 -1.00284 0.00004 0.00282 0.00000 0.00282 -1.00003 D7 3.11345 -0.00011 -0.00049 0.00000 -0.00049 3.11296 D8 -1.07743 -0.00007 0.00031 0.00000 0.00031 -1.07712 D9 1.03277 -0.00019 -0.00033 0.00000 -0.00032 1.03244 D10 -3.13629 0.00018 -0.03576 0.00000 -0.03576 3.11114 D11 -1.02939 0.00024 -0.03184 0.00000 -0.03184 -1.06122 D12 1.06734 0.00013 -0.03449 0.00000 -0.03449 1.03285 D13 1.03124 -0.00002 -0.03397 0.00000 -0.03397 0.99727 D14 3.13814 0.00004 -0.03004 0.00000 -0.03005 3.10809 D15 -1.04833 -0.00008 -0.03269 0.00000 -0.03269 -1.08102 D16 -0.99353 -0.00032 -0.04216 0.00000 -0.04216 -1.03569 D17 1.11337 -0.00026 -0.03824 0.00000 -0.03824 1.07513 D18 -3.07309 -0.00037 -0.04089 0.00000 -0.04089 -3.11398 D19 3.13062 0.00003 0.00569 0.00000 0.00569 3.13631 D20 -1.06542 0.00008 0.00635 0.00000 0.00635 -1.05907 D21 1.02071 0.00004 0.00590 0.00000 0.00590 1.02661 D22 -1.02230 -0.00042 -0.00088 0.00000 -0.00088 -1.02318 D23 1.06485 -0.00037 -0.00022 0.00000 -0.00022 1.06463 D24 -3.13221 -0.00041 -0.00067 0.00000 -0.00067 -3.13288 D25 1.04547 0.00043 0.01196 0.00000 0.01196 1.05744 D26 3.13262 0.00048 0.01263 0.00000 0.01263 -3.13794 D27 -1.06444 0.00044 0.01218 0.00000 0.01218 -1.05227 D28 1.10115 -0.00038 -0.02975 0.00000 -0.02975 1.07140 D29 -1.90638 -0.00041 -0.04309 0.00000 -0.04309 -1.94946 D30 -1.04670 0.00026 -0.02160 0.00000 -0.02160 -1.06830 D31 2.22896 0.00023 -0.03494 0.00000 -0.03494 2.19402 D32 -3.10710 -0.00023 -0.03281 0.00000 -0.03281 -3.13991 D33 0.16856 -0.00026 -0.04615 0.00000 -0.04615 0.12241 D34 -3.13122 0.00045 0.03456 0.00000 0.03456 -3.09666 D35 0.01813 -0.00014 0.01289 0.00000 0.01288 0.03101 D36 -0.12053 0.00049 0.04771 0.00000 0.04771 -0.07283 D37 3.02881 -0.00010 0.02603 0.00000 0.02603 3.05484 D38 1.43267 0.00055 -0.02303 0.00000 -0.02303 1.40965 D39 -0.89864 -0.00099 -0.02565 0.00000 -0.02565 -0.92430 D40 -2.85767 -0.00075 -0.03255 0.00000 -0.03255 -2.89022 D41 -1.71605 0.00107 -0.00299 0.00000 -0.00300 -1.71904 D42 2.23582 -0.00046 -0.00562 0.00000 -0.00562 2.23020 D43 0.27679 -0.00022 -0.01252 0.00000 -0.01251 0.26428 D44 0.04232 -0.00142 0.01201 0.00000 0.01201 0.05433 D45 3.11845 -0.00167 -0.00378 0.00000 -0.00378 3.11467 D46 2.39309 0.00137 0.02071 0.00000 0.02071 2.41380 D47 -0.81397 0.00112 0.00493 0.00000 0.00493 -0.80904 D48 -1.89555 0.00036 0.01155 0.00000 0.01155 -1.88401 D49 1.18057 0.00012 -0.00424 0.00000 -0.00424 1.17633 D50 -1.88992 0.00058 0.09989 0.00000 0.09986 -1.79006 D51 1.37111 0.00104 0.00800 0.00000 0.00803 1.37914 D52 2.05138 0.00052 0.10265 0.00000 0.10262 2.15400 D53 -0.97077 0.00097 0.01076 0.00000 0.01079 -0.95998 D54 0.03562 0.00084 0.11476 0.00000 0.11474 0.15036 D55 -2.98653 0.00130 0.02288 0.00000 0.02291 -2.96362 D56 3.08768 -0.00014 -0.01299 0.00000 -0.01299 3.07469 D57 -0.06249 -0.00007 -0.00893 0.00000 -0.00893 -0.07142 D58 0.01137 0.00007 0.00263 0.00000 0.00263 0.01400 D59 -3.13880 0.00014 0.00669 0.00000 0.00669 -3.13211 D60 -3.09454 0.00019 0.01308 0.00000 0.01308 -3.08146 D61 0.05037 0.00007 0.00926 0.00000 0.00926 0.05963 D62 -0.01587 -0.00006 -0.00206 0.00000 -0.00206 -0.01793 D63 3.12904 -0.00018 -0.00588 0.00000 -0.00588 3.12316 D64 -0.00063 -0.00003 -0.00105 0.00000 -0.00105 -0.00168 D65 3.13509 0.00001 0.00085 0.00000 0.00085 3.13594 D66 -3.13374 -0.00010 -0.00507 0.00000 -0.00507 -3.13882 D67 0.00197 -0.00006 -0.00317 0.00000 -0.00317 -0.00120 D68 -0.00583 -0.00004 -0.00120 0.00000 -0.00120 -0.00703 D69 3.13527 0.00006 0.00252 0.00000 0.00252 3.13779 D70 -3.14152 -0.00008 -0.00311 0.00000 -0.00311 3.13856 D71 -0.00042 0.00002 0.00061 0.00000 0.00061 0.00019 D72 0.00135 0.00006 0.00180 0.00000 0.00180 0.00315 D73 -3.13652 0.00010 0.00348 0.00000 0.00348 -3.13304 D74 -3.13975 -0.00004 -0.00191 0.00000 -0.00191 3.14152 D75 0.00557 0.00001 -0.00024 0.00000 -0.00024 0.00533 D76 0.00966 -0.00000 -0.00015 0.00000 -0.00015 0.00951 D77 -3.13522 0.00011 0.00364 0.00000 0.00364 -3.13158 D78 -3.13564 -0.00005 -0.00182 0.00000 -0.00182 -3.13746 D79 0.00266 0.00007 0.00197 0.00000 0.00197 0.00463 D80 1.90255 -0.00003 0.00286 0.00000 0.00285 1.90540 D81 -2.21540 -0.00063 0.00553 0.00000 0.00551 -2.20988 D82 -0.22232 -0.00041 0.00604 0.00000 0.00602 -0.21630 D83 -1.36245 0.00055 0.09823 0.00000 0.09825 -1.26420 D84 0.80279 -0.00005 0.10091 0.00000 0.10092 0.90371 D85 2.79586 0.00018 0.10141 0.00000 0.10143 2.89729 D86 2.97836 0.00017 -0.02996 0.00000 -0.02995 2.94841 D87 -0.15813 0.00012 -0.02948 0.00000 -0.02946 -0.18759 D88 -0.03637 -0.00019 -0.12800 0.00000 -0.12802 -0.16438 D89 3.11033 -0.00024 -0.12751 0.00000 -0.12753 2.98280 D90 -0.80109 0.00006 0.34718 0.00000 0.34718 -0.45391 D91 2.37627 0.00029 0.35322 0.00000 0.35322 2.72948 D92 -2.95755 -0.00074 0.32966 0.00000 0.32966 -2.62790 D93 0.21980 -0.00051 0.33570 0.00000 0.33569 0.55550 D94 1.29767 0.00018 0.34858 0.00000 0.34859 1.64626 D95 -1.80816 0.00041 0.35462 0.00000 0.35462 -1.45354 D96 -3.11315 0.00033 0.01638 0.00000 0.01637 -3.09677 D97 0.02627 0.00031 0.03074 0.00000 0.03074 0.05702 D98 -0.00681 0.00004 0.00965 0.00000 0.00965 0.00284 D99 3.13261 0.00002 0.02402 0.00000 0.02402 -3.12656 D100 3.11119 -0.00028 -0.01562 0.00000 -0.01562 3.09557 D101 -0.04265 -0.00011 -0.00936 0.00000 -0.00936 -0.05201 D102 0.00453 -0.00013 -0.01053 0.00000 -0.01053 -0.00600 D103 3.13387 0.00004 -0.00427 0.00000 -0.00427 3.12960 D104 0.00315 0.00007 -0.00168 0.00000 -0.00168 0.00147 D105 3.13880 0.00010 0.00530 0.00000 0.00530 -3.13909 D106 -3.13630 0.00009 -0.01593 0.00000 -0.01593 3.13096 D107 -0.00065 0.00012 -0.00896 0.00000 -0.00896 -0.00960 D108 0.00290 -0.00010 -0.00559 0.00000 -0.00559 -0.00268 D109 3.13846 0.00009 0.00504 0.00000 0.00504 -3.13969 D110 -3.13272 -0.00013 -0.01259 0.00000 -0.01259 3.13788 D111 0.00283 0.00006 -0.00196 0.00000 -0.00196 0.00087 D112 -0.00517 0.00002 0.00472 0.00000 0.00472 -0.00045 D113 -3.13867 0.00005 0.00616 0.00000 0.00615 -3.13251 D114 -3.14071 -0.00018 -0.00592 0.00000 -0.00592 3.13656 D115 0.00897 -0.00014 -0.00448 0.00000 -0.00448 0.00449 D116 0.00143 0.00010 0.00342 0.00000 0.00342 0.00485 D117 -3.12792 -0.00007 -0.00283 0.00000 -0.00283 -3.13075 D118 3.13496 0.00006 0.00198 0.00000 0.00198 3.13695 D119 0.00562 -0.00010 -0.00427 0.00000 -0.00427 0.00135 D120 1.89153 0.00009 0.15837 0.00000 0.15837 2.04991 D121 -1.35106 0.00012 0.15463 0.00000 0.15463 -1.19643 D122 -1.25500 0.00015 0.15791 0.00000 0.15791 -1.09709 D123 1.78559 0.00018 0.15417 0.00000 0.15417 1.93976 D124 3.06436 -0.00014 -0.00281 0.00000 -0.00281 3.06155 D125 -0.08692 0.00009 0.00281 0.00000 0.00281 -0.08411 D126 0.02310 -0.00025 -0.00019 0.00000 -0.00019 0.02291 D127 -3.12819 -0.00002 0.00543 0.00000 0.00543 -3.12276 D128 -3.04985 0.00021 0.00627 0.00000 0.00627 -3.04358 D129 0.08146 0.00010 -0.00445 0.00000 -0.00445 0.07701 D130 -0.00899 0.00010 0.00156 0.00000 0.00156 -0.00743 D131 3.12232 -0.00001 -0.00916 0.00000 -0.00916 3.11316 D132 -0.02061 0.00025 0.00044 0.00000 0.00044 -0.02017 D133 3.12660 0.00016 0.00091 0.00000 0.00091 3.12751 D134 3.13066 0.00002 -0.00515 0.00000 -0.00515 3.12551 D135 -0.00532 -0.00006 -0.00468 0.00000 -0.00468 -0.01000 D136 0.00388 -0.00010 -0.00205 0.00000 -0.00205 0.00183 D137 -3.13499 -0.00007 0.00095 0.00000 0.00095 -3.13404 D138 3.13984 -0.00002 -0.00252 0.00000 -0.00252 3.13732 D139 0.00096 0.00001 0.00049 0.00000 0.00049 0.00144 D140 0.01026 -0.00005 0.00340 0.00000 0.00340 0.01366 D141 -3.13228 0.00006 0.00578 0.00000 0.00578 -3.12650 D142 -3.13404 -0.00008 0.00039 0.00000 0.00039 -3.13365 D143 0.00660 0.00003 0.00277 0.00000 0.00277 0.00937 D144 -0.00767 0.00005 -0.00315 0.00000 -0.00315 -0.01082 D145 -3.13903 0.00015 0.00745 0.00000 0.00745 -3.13158 D146 3.13487 -0.00006 -0.00552 0.00000 -0.00552 3.12934 D147 0.00351 0.00005 0.00508 0.00000 0.00508 0.00859 Item Value Threshold Converged? Maximum Force 0.008161 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 1.158525 0.001800 NO RMS Displacement 0.229462 0.001200 NO Predicted change in Energy=-2.369332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291500 2.716475 1.201178 2 6 0 -3.808192 2.821312 0.975569 3 1 0 -4.192145 3.722973 1.457748 4 1 0 -4.042522 2.871691 -0.087116 5 1 0 -4.322354 1.960261 1.408409 6 6 0 -1.572767 3.946746 0.628054 7 1 0 -0.498529 3.887515 0.815270 8 1 0 -1.736677 4.033124 -0.445018 9 1 0 -1.951292 4.850209 1.111062 10 6 0 -1.998851 2.601440 2.702382 11 1 0 -0.925269 2.520147 2.887872 12 1 0 -2.367427 3.487617 3.220806 13 1 0 -2.492703 1.727065 3.133445 14 7 0 -1.763001 1.472777 0.583349 15 6 0 -1.799127 1.144151 -0.716636 16 6 0 -1.231012 -0.248623 -1.107544 17 6 0 -2.210625 -1.401263 -0.869816 18 6 0 -3.510062 -1.193950 -0.410308 19 6 0 -4.397870 -2.260164 -0.281515 20 6 0 -3.999394 -3.549763 -0.612503 21 6 0 -2.706104 -3.765439 -1.082499 22 6 0 -1.824159 -2.699682 -1.214362 23 1 0 -0.824728 -2.882951 -1.590240 24 1 0 -2.384262 -4.764422 -1.351892 25 1 0 -4.688607 -4.379159 -0.508992 26 1 0 -5.401812 -2.077129 0.082674 27 1 0 -3.844423 -0.200119 -0.143414 28 7 0 0.147871 -0.550327 -0.636633 29 6 0 1.245133 -0.448687 -1.620385 30 6 0 2.204082 0.715546 -1.443298 31 6 0 1.842754 1.905243 -0.813853 32 6 0 2.745432 2.962322 -0.724894 33 6 0 4.021313 2.843793 -1.266159 34 6 0 4.390899 1.657737 -1.895574 35 6 0 3.489107 0.602620 -1.979749 36 1 0 3.789241 -0.321084 -2.462957 37 1 0 5.384810 1.550287 -2.313657 38 1 0 4.723389 3.665832 -1.194975 39 1 0 2.448803 3.879537 -0.229971 40 1 0 0.857586 2.011330 -0.378364 41 1 0 1.813644 -1.376747 -1.631759 42 1 0 0.776132 -0.372728 -2.601625 43 6 0 0.369938 -0.936825 0.648780 44 6 0 1.720629 -1.474648 1.035661 45 6 0 2.476158 -0.782337 1.983238 46 6 0 3.684420 -1.304361 2.430871 47 6 0 4.134631 -2.532393 1.953401 48 6 0 3.373188 -3.235824 1.024770 49 6 0 2.172526 -2.707171 0.561144 50 1 0 1.583082 -3.267633 -0.154780 51 1 0 3.711667 -4.198144 0.660381 52 1 0 5.072804 -2.941984 2.307807 53 1 0 4.271301 -0.754664 3.156693 54 1 0 2.119370 0.165839 2.366238 55 8 0 -0.509260 -0.865744 1.514624 56 1 0 -1.132680 -0.154263 -2.187487 57 8 0 -2.258430 1.853506 -1.613648 58 1 0 -1.422261 0.740813 1.203308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1866526 0.1347858 0.1017905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2948.3124803632 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.72D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000045 0.000252 Ang= 0.06 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999961 -0.003835 0.002728 -0.007457 Ang= -1.01 deg. 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. Inv3: Mode=1 IEnd= 46311123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3183 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2118 952. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -1267.99648515 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000011383 -0.000044772 -0.000058124 2 6 -0.000043154 0.000079043 -0.000028512 3 1 0.000007902 0.000004452 -0.000024502 4 1 -0.000026597 0.000008819 0.000027123 5 1 -0.000016782 0.000005109 0.000000336 6 6 0.000007699 0.000003042 -0.000000672 7 1 -0.000006609 -0.000003858 0.000006771 8 1 -0.000020426 0.000024091 0.000031752 9 1 -0.000020780 0.000019571 -0.000000161 10 6 0.000067429 -0.000051872 0.000016359 11 1 0.000010697 -0.000010537 -0.000009800 12 1 0.000006297 0.000004798 -0.000013878 13 1 -0.000004214 -0.000002801 -0.000004763 14 7 0.000007213 0.000052994 0.000178379 15 6 0.000138462 0.000070687 -0.000079927 16 6 -0.000122690 0.000025780 -0.000040878 17 6 -0.000092723 0.000055483 -0.000062865 18 6 -0.000001525 -0.000124512 0.000062414 19 6 0.000074919 0.000040283 0.000023199 20 6 -0.000067807 -0.000006618 -0.000051306 21 6 0.000000259 -0.000060367 0.000032871 22 6 0.000127684 0.000074950 0.000026598 23 1 -0.000111274 -0.000029620 -0.000057464 24 1 -0.000003257 0.000009361 -0.000008978 25 1 0.000003693 -0.000010787 0.000000203 26 1 -0.000006591 -0.000002720 0.000006738 27 1 -0.000009886 0.000000366 0.000013200 28 7 -0.000035049 0.000000983 0.000128210 29 6 0.000058273 -0.000018508 -0.000059911 30 6 0.000046780 -0.000048912 0.000062041 31 6 -0.000012824 -0.000078850 -0.000036032 32 6 0.000011886 -0.000007844 -0.000016499 33 6 -0.000037654 0.000094784 0.000078276 34 6 0.000016752 -0.000021356 -0.000050969 35 6 0.000038225 -0.000004467 -0.000013149 36 1 -0.000017034 0.000021931 0.000023023 37 1 -0.000008614 0.000023549 0.000015586 38 1 0.000010185 -0.000022233 -0.000024553 39 1 0.000023747 -0.000022255 0.000003494 40 1 -0.000052176 0.000085879 0.000038226 41 1 0.000041234 0.000082782 -0.000058959 42 1 -0.000057632 -0.000082430 0.000009506 43 6 0.000084388 0.000194062 -0.000322591 44 6 -0.000335084 -0.000067921 0.000181879 45 6 0.000070991 0.000065677 -0.000028035 46 6 0.000018243 -0.000004107 0.000020001 47 6 -0.000005577 -0.000011492 -0.000021967 48 6 0.000008075 -0.000011610 -0.000017080 49 6 -0.000004735 -0.000036155 -0.000056687 50 1 0.000043167 -0.000016215 0.000067112 51 1 -0.000005561 -0.000003944 0.000008933 52 1 -0.000003748 0.000003746 -0.000001884 53 1 0.000006642 -0.000007545 0.000004514 54 1 0.000004681 -0.000024602 0.000009154 55 8 0.000091685 -0.000176534 0.000104168 56 1 0.000039508 0.000006550 -0.000035177 57 8 0.000039913 -0.000061179 0.000073340 58 1 0.000011995 0.000017848 -0.000068085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335084 RMS 0.000063372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269659 RMS 0.000051552 Search for a local minimum. Step number 32 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 19 21 22 23 24 25 26 27 28 30 29 32 ITU= 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.20652 0.00000 0.00035 0.00105 0.00337 Eigenvalues --- 0.00354 0.00376 0.00600 0.00745 0.01070 Eigenvalues --- 0.01306 0.01437 0.01606 0.01755 0.01916 Eigenvalues --- 0.02065 0.02211 0.02236 0.02257 0.02267 Eigenvalues --- 0.02273 0.02282 0.02286 0.02293 0.02294 Eigenvalues --- 0.02294 0.02297 0.02299 0.02300 0.02304 Eigenvalues --- 0.02305 0.02307 0.02308 0.02310 0.02313 Eigenvalues --- 0.02315 0.02333 0.02364 0.02397 0.02946 Eigenvalues --- 0.03476 0.03914 0.04682 0.04989 0.05334 Eigenvalues --- 0.05423 0.05530 0.05538 0.05556 0.05679 Eigenvalues --- 0.05688 0.05726 0.06046 0.06395 0.06645 Eigenvalues --- 0.07015 0.07206 0.10855 0.12754 0.14298 Eigenvalues --- 0.15100 0.15286 0.15593 0.15838 0.15932 Eigenvalues --- 0.15957 0.15989 0.15990 0.15996 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16011 0.16035 0.16050 0.16085 0.16162 Eigenvalues --- 0.16554 0.18615 0.20284 0.20886 0.21975 Eigenvalues --- 0.21983 0.21998 0.22023 0.22076 0.22222 Eigenvalues --- 0.22405 0.23186 0.23300 0.23770 0.23934 Eigenvalues --- 0.24056 0.24868 0.25485 0.25983 0.27499 Eigenvalues --- 0.28468 0.29183 0.29365 0.30007 0.30385 Eigenvalues --- 0.31768 0.32214 0.33845 0.34080 0.34368 Eigenvalues --- 0.34795 0.34939 0.35045 0.35071 0.35091 Eigenvalues --- 0.35139 0.35178 0.35204 0.35264 0.35303 Eigenvalues --- 0.35498 0.35843 0.35884 0.35915 0.35960 Eigenvalues --- 0.35968 0.35973 0.35993 0.36004 0.36007 Eigenvalues --- 0.36011 0.36020 0.36028 0.36175 0.36334 Eigenvalues --- 0.36414 0.37615 0.39529 0.43124 0.43357 Eigenvalues --- 0.43512 0.43584 0.43630 0.44155 0.44875 Eigenvalues --- 0.46860 0.47411 0.47609 0.47809 0.47835 Eigenvalues --- 0.48099 0.48133 0.48369 0.48426 0.48509 Eigenvalues --- 0.48544 0.50154 0.54647 0.55264 0.63642 Eigenvalues --- 0.92187 0.94991 1.49715 RFO step: Lambda=-2.06519672D-01 EMin=-2.06519121D-01 I= 1 Eig= -2.07D-01 Dot1= -2.02D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.02D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.55D-06. Quartic linear search produced a step of -0.04393. Maximum step size ( 0.284) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.30047524 RMS(Int)= 0.01250713 Iteration 2 RMS(Cart)= 0.05808632 RMS(Int)= 0.00057395 Iteration 3 RMS(Cart)= 0.00131238 RMS(Int)= 0.00036647 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00036647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90443 -0.00005 0.00001 -0.01298 -0.01298 2.89146 R2 2.90220 0.00001 0.00000 0.02952 0.02952 2.93172 R3 2.89843 0.00010 -0.00001 -0.00703 -0.00704 2.89139 R4 2.80789 -0.00005 0.00001 -0.00110 -0.00109 2.80680 R5 2.06397 -0.00000 0.00000 -0.00698 -0.00698 2.05699 R6 2.05863 0.00003 -0.00000 -0.00058 -0.00058 2.05805 R7 2.06415 0.00000 0.00000 -0.00536 -0.00535 2.05880 R8 2.06365 -0.00001 -0.00000 -0.02133 -0.02133 2.04232 R9 2.05782 0.00004 0.00000 -0.00953 -0.00952 2.04829 R10 2.06389 -0.00002 0.00000 -0.01029 -0.01028 2.05361 R11 2.06456 0.00001 0.00000 -0.00356 -0.00356 2.06100 R12 2.06138 -0.00000 -0.00000 -0.00506 -0.00506 2.05632 R13 2.06511 0.00001 0.00000 -0.00630 -0.00630 2.05882 R14 2.53481 -0.00005 0.00001 -0.00244 -0.00243 2.53239 R15 1.92365 0.00004 0.00002 -0.02530 -0.02529 1.89836 R16 2.93692 0.00018 0.00001 -0.02460 -0.02458 2.91234 R17 2.32887 0.00001 -0.00000 0.00220 0.00220 2.33107 R18 2.89365 0.00008 0.00001 -0.00834 -0.00833 2.88532 R19 2.81188 -0.00006 0.00002 0.09224 0.09226 2.90415 R20 2.05698 -0.00003 -0.00001 0.01815 0.01814 2.07512 R21 2.63389 0.00013 0.00000 -0.03539 -0.03540 2.59849 R22 2.64154 0.00003 -0.00000 0.00808 0.00808 2.64962 R23 2.63317 -0.00003 0.00000 0.01758 0.01756 2.65073 R24 2.04469 -0.00000 0.00000 -0.00515 -0.00515 2.03954 R25 2.62625 0.00005 0.00000 -0.02539 -0.02539 2.60086 R26 2.04757 0.00000 0.00000 -0.00361 -0.00361 2.04397 R27 2.63209 -0.00003 0.00000 0.00783 0.00785 2.63994 R28 2.04722 0.00001 0.00000 -0.00286 -0.00286 2.04436 R29 2.62601 0.00005 -0.00000 -0.02097 -0.02096 2.60505 R30 2.04765 0.00001 0.00000 -0.00265 -0.00265 2.04500 R31 2.04731 0.00006 -0.00000 -0.01999 -0.01999 2.02732 R32 2.79148 -0.00001 -0.00001 -0.05655 -0.05656 2.73492 R33 2.57099 0.00007 0.00002 0.00578 0.00580 2.57679 R34 2.86988 0.00001 0.00002 0.00535 0.00536 2.87525 R35 2.05679 -0.00000 -0.00000 -0.00441 -0.00441 2.05238 R36 2.06020 -0.00000 -0.00000 0.03544 0.03544 2.09564 R37 2.63353 -0.00004 -0.00001 -0.02091 -0.02089 2.61265 R38 2.64009 0.00002 0.00001 0.02111 0.02111 2.66120 R39 2.63219 0.00001 0.00001 0.00873 0.00877 2.64096 R40 2.04533 -0.00004 -0.00001 -0.03301 -0.03302 2.01231 R41 2.62862 0.00002 -0.00001 -0.02727 -0.02727 2.60134 R42 2.04773 0.00002 0.00000 -0.00197 -0.00197 2.04576 R43 2.63173 0.00001 0.00001 -0.00884 -0.00886 2.62287 R44 2.04730 0.00000 0.00000 -0.00373 -0.00373 2.04357 R45 2.62773 0.00003 -0.00001 -0.01861 -0.01864 2.60909 R46 2.04771 0.00001 0.00000 -0.00452 -0.00452 2.04319 R47 2.04998 0.00001 0.00001 0.00155 0.00156 2.05155 R48 2.84295 -0.00016 -0.00001 0.04177 0.04176 2.88471 R49 2.33573 0.00022 0.00001 -0.04173 -0.04173 2.29400 R50 2.63752 0.00006 -0.00000 -0.00147 -0.00145 2.63607 R51 2.63784 -0.00005 0.00001 0.01083 0.01086 2.64869 R52 2.62718 -0.00000 0.00000 -0.01636 -0.01637 2.61082 R53 2.04669 0.00001 0.00000 0.00369 0.00369 2.05038 R54 2.63122 0.00004 -0.00000 0.00552 0.00551 2.63673 R55 2.04703 0.00000 -0.00000 -0.00200 -0.00200 2.04503 R56 2.63003 0.00002 0.00001 -0.02188 -0.02188 2.60815 R57 2.04714 0.00000 0.00000 -0.00378 -0.00378 2.04336 R58 2.62938 0.00001 -0.00000 0.00529 0.00528 2.63466 R59 2.04703 0.00000 -0.00000 -0.00059 -0.00059 2.04643 R60 2.04764 0.00000 -0.00001 -0.00525 -0.00526 2.04238 A1 1.93093 -0.00001 -0.00002 -0.02420 -0.02404 1.90689 A2 1.91460 0.00001 -0.00000 0.03163 0.03184 1.94644 A3 1.92522 -0.00004 -0.00001 -0.04676 -0.04670 1.87852 A4 1.91351 0.00001 0.00001 -0.00780 -0.00796 1.90555 A5 1.92718 -0.00002 0.00002 0.03182 0.03111 1.95829 A6 1.85077 0.00005 0.00000 0.01746 0.01767 1.86844 A7 1.91602 -0.00004 0.00000 -0.00602 -0.00604 1.90998 A8 1.93758 0.00003 0.00000 -0.01176 -0.01178 1.92580 A9 1.93111 -0.00000 -0.00000 0.00373 0.00375 1.93486 A10 1.89321 0.00001 0.00000 0.00582 0.00576 1.89897 A11 1.88636 0.00002 -0.00000 -0.00239 -0.00239 1.88397 A12 1.89838 -0.00001 -0.00000 0.01104 0.01106 1.90944 A13 1.93151 -0.00001 0.00002 0.00933 0.00936 1.94086 A14 1.93997 -0.00001 -0.00001 -0.01700 -0.01704 1.92292 A15 1.91286 0.00002 -0.00000 -0.00928 -0.00931 1.90355 A16 1.89791 0.00001 -0.00000 -0.00957 -0.00958 1.88833 A17 1.88597 -0.00000 -0.00001 0.01120 0.01120 1.89717 A18 1.89443 -0.00001 0.00000 0.01629 0.01623 1.91066 A19 1.93826 0.00002 0.00000 0.00432 0.00432 1.94258 A20 1.91746 0.00001 -0.00000 0.00997 0.00997 1.92742 A21 1.93891 -0.00000 -0.00000 -0.00737 -0.00737 1.93155 A22 1.88787 -0.00002 0.00000 -0.00986 -0.00987 1.87799 A23 1.89396 -0.00001 -0.00000 -0.00149 -0.00148 1.89248 A24 1.88582 -0.00000 0.00000 0.00421 0.00422 1.89005 A25 2.21237 -0.00014 -0.00001 0.00952 0.00916 2.22153 A26 2.05747 0.00008 0.00001 -0.01600 -0.01635 2.04112 A27 2.00765 0.00007 0.00001 0.01133 0.01100 2.01865 A28 2.04146 0.00019 0.00001 0.06819 0.06778 2.10923 A29 2.18271 -0.00017 -0.00002 -0.02919 -0.02962 2.15309 A30 2.05894 -0.00002 0.00001 -0.03965 -0.04005 2.01889 A31 1.98414 0.00011 -0.00002 0.00044 0.00023 1.98438 A32 2.02734 -0.00001 0.00003 0.05297 0.05334 2.08068 A33 1.77714 -0.00005 0.00002 -0.00281 -0.00200 1.77514 A34 1.97260 -0.00008 0.00000 -0.02686 -0.02741 1.94519 A35 1.85154 0.00002 -0.00002 0.03839 0.03742 1.88896 A36 1.82126 0.00001 -0.00001 -0.06739 -0.06689 1.75436 A37 2.13608 0.00001 -0.00000 0.08546 0.08545 2.22154 A38 2.07609 0.00003 0.00000 -0.08996 -0.09008 1.98601 A39 2.06824 -0.00004 -0.00000 0.00592 0.00587 2.07411 A40 2.10676 0.00002 -0.00000 0.00578 0.00576 2.11252 A41 2.10139 -0.00000 0.00001 -0.03099 -0.03098 2.07041 A42 2.07503 -0.00002 -0.00000 0.02523 0.02523 2.10026 A43 2.10057 0.00000 0.00000 -0.01213 -0.01213 2.08844 A44 2.08536 0.00001 -0.00000 0.01638 0.01638 2.10174 A45 2.09724 -0.00001 0.00000 -0.00424 -0.00424 2.09301 A46 2.08321 -0.00001 -0.00000 0.00690 0.00692 2.09014 A47 2.10047 0.00000 0.00000 -0.00044 -0.00046 2.10001 A48 2.09950 0.00001 -0.00000 -0.00645 -0.00646 2.09304 A49 2.09736 0.00004 -0.00000 0.00161 0.00162 2.09898 A50 2.09722 -0.00001 0.00000 -0.01413 -0.01417 2.08305 A51 2.08860 -0.00003 0.00000 0.01246 0.01242 2.10101 A52 2.11009 -0.00001 0.00001 -0.00820 -0.00821 2.10188 A53 2.09174 0.00012 -0.00001 -0.00004 -0.00014 2.09160 A54 2.08136 -0.00011 0.00000 0.00825 0.00818 2.08954 A55 2.05288 -0.00010 0.00002 -0.01471 -0.01486 2.03802 A56 2.10350 0.00002 0.00002 0.04713 0.04698 2.15048 A57 2.12646 0.00008 -0.00004 -0.03158 -0.03179 2.09467 A58 2.03100 -0.00019 0.00004 0.06699 0.06724 2.09824 A59 1.91376 0.00016 0.00003 -0.03845 -0.03829 1.87547 A60 1.85943 -0.00002 -0.00001 -0.03782 -0.03869 1.82074 A61 1.90188 0.00004 -0.00004 -0.02385 -0.02316 1.87872 A62 1.89988 0.00005 -0.00002 0.01148 0.01168 1.91157 A63 1.84908 -0.00003 -0.00001 0.01890 0.01822 1.86730 A64 2.14527 -0.00010 0.00007 0.02773 0.02771 2.17298 A65 2.06469 0.00011 -0.00007 -0.00906 -0.00919 2.05549 A66 2.07249 -0.00001 0.00000 -0.01933 -0.01932 2.05318 A67 2.10445 0.00003 -0.00000 0.00668 0.00663 2.11109 A68 2.09602 -0.00003 -0.00000 0.00496 0.00479 2.10081 A69 2.08265 0.00000 0.00001 -0.01133 -0.01149 2.07116 A70 2.10007 -0.00001 0.00001 0.00463 0.00468 2.10475 A71 2.08764 -0.00001 -0.00000 -0.01397 -0.01400 2.07364 A72 2.09547 0.00002 -0.00000 0.00935 0.00931 2.10479 A73 2.08501 -0.00001 -0.00000 -0.00179 -0.00186 2.08316 A74 2.09923 0.00000 0.00000 0.00193 0.00188 2.10111 A75 2.09893 0.00001 0.00000 -0.00023 -0.00028 2.09865 A76 2.09610 -0.00000 0.00000 0.00006 -0.00004 2.09606 A77 2.09699 -0.00000 -0.00000 -0.00765 -0.00770 2.08929 A78 2.09006 0.00000 -0.00000 0.00776 0.00771 2.09778 A79 2.10823 0.00000 -0.00000 0.00978 0.00976 2.11799 A80 2.08788 -0.00000 0.00000 -0.00919 -0.00919 2.07868 A81 2.08706 -0.00000 0.00000 -0.00062 -0.00062 2.08644 A82 2.08411 0.00001 -0.00001 -0.03303 -0.03375 2.05037 A83 2.12870 -0.00002 0.00001 0.01577 0.01506 2.14376 A84 2.07036 0.00001 0.00000 0.01693 0.01622 2.08658 A85 2.07518 0.00001 -0.00004 0.08471 0.08405 2.15923 A86 2.11635 -0.00003 0.00004 -0.09211 -0.09206 2.02429 A87 2.08693 0.00002 -0.00000 0.00359 0.00345 2.09039 A88 2.09764 -0.00002 0.00000 -0.00820 -0.00813 2.08951 A89 2.08979 0.00000 -0.00001 -0.00632 -0.00638 2.08341 A90 2.09574 0.00002 0.00001 0.01451 0.01448 2.11022 A91 2.09644 0.00000 -0.00000 0.00341 0.00340 2.09984 A92 2.08985 -0.00001 0.00000 0.00924 0.00923 2.09908 A93 2.09688 0.00000 0.00000 -0.01270 -0.01271 2.08416 A94 2.09171 -0.00000 0.00000 0.01203 0.01204 2.10375 A95 2.09590 0.00001 -0.00000 -0.00970 -0.00971 2.08619 A96 2.09556 -0.00001 -0.00000 -0.00234 -0.00234 2.09322 A97 2.09717 -0.00001 -0.00000 -0.01114 -0.01113 2.08604 A98 2.09729 0.00002 0.00000 0.00547 0.00546 2.10275 A99 2.08872 -0.00001 0.00000 0.00567 0.00567 2.09439 A100 2.09620 0.00001 -0.00000 0.00026 0.00024 2.09644 A101 2.10041 -0.00009 0.00001 -0.03142 -0.03149 2.06892 A102 2.08638 0.00007 -0.00001 0.03153 0.03144 2.11783 D1 -1.03272 -0.00003 0.00000 0.00643 0.00694 -1.02579 D2 1.06038 -0.00003 0.00000 0.00228 0.00283 1.06320 D3 -3.11325 -0.00003 0.00000 0.01087 0.01139 -3.10186 D4 1.08050 -0.00001 0.00001 0.00182 0.00187 1.08237 D5 -3.10959 -0.00001 0.00001 -0.00233 -0.00224 -3.11183 D6 -1.00003 -0.00001 0.00001 0.00626 0.00632 -0.99370 D7 3.11296 0.00003 -0.00000 0.01444 0.01384 3.12680 D8 -1.07712 0.00003 0.00000 0.01030 0.00973 -1.06739 D9 1.03244 0.00003 -0.00000 0.01888 0.01829 1.05073 D10 3.11114 0.00003 -0.00008 0.04424 0.04442 -3.12762 D11 -1.06122 0.00003 -0.00007 0.02704 0.02722 -1.03400 D12 1.03285 0.00003 -0.00008 0.03051 0.03072 1.06357 D13 0.99727 0.00002 -0.00008 0.02548 0.02538 1.02265 D14 3.10809 0.00002 -0.00007 0.00827 0.00818 3.11627 D15 -1.08102 0.00001 -0.00007 0.01174 0.01168 -1.06935 D16 -1.03569 -0.00004 -0.00009 -0.00972 -0.01007 -1.04576 D17 1.07513 -0.00004 -0.00009 -0.02692 -0.02728 1.04786 D18 -3.11398 -0.00005 -0.00009 -0.02345 -0.02378 -3.13776 D19 3.13631 -0.00001 0.00001 -0.00473 -0.00457 3.13174 D20 -1.05907 -0.00001 0.00001 -0.00780 -0.00762 -1.06669 D21 1.02661 -0.00000 0.00001 -0.00077 -0.00061 1.02600 D22 -1.02318 -0.00001 -0.00000 -0.01948 -0.01932 -1.04250 D23 1.06463 -0.00001 -0.00000 -0.02256 -0.02238 1.04225 D24 -3.13288 -0.00000 -0.00000 -0.01553 -0.01536 3.13494 D25 1.05744 0.00001 0.00003 0.02408 0.02378 1.08122 D26 -3.13794 0.00000 0.00003 0.02101 0.02072 -3.11722 D27 -1.05227 0.00001 0.00003 0.02803 0.02774 -1.02453 D28 1.07140 -0.00004 -0.00007 -0.02163 -0.02191 1.04949 D29 -1.94946 -0.00005 -0.00010 -0.07348 -0.07352 -2.02299 D30 -1.06830 0.00002 -0.00005 0.01913 0.01937 -1.04893 D31 2.19402 0.00000 -0.00008 -0.03273 -0.03224 2.16178 D32 -3.13991 -0.00001 -0.00007 0.00135 0.00079 -3.13912 D33 0.12241 -0.00003 -0.00010 -0.05051 -0.05082 0.07158 D34 -3.09666 -0.00000 0.00008 0.02743 0.02729 -3.06937 D35 0.03101 -0.00002 0.00003 -0.02911 -0.02930 0.00171 D36 -0.07283 0.00002 0.00011 0.07637 0.07669 0.00387 D37 3.05484 -0.00000 0.00006 0.01983 0.02011 3.07495 D38 1.40965 0.00001 -0.00005 -0.05800 -0.05766 1.35199 D39 -0.92430 0.00003 -0.00006 -0.07390 -0.07415 -0.99844 D40 -2.89022 0.00004 -0.00007 -0.01451 -0.01477 -2.90498 D41 -1.71904 0.00003 -0.00001 -0.00561 -0.00523 -1.72427 D42 2.23020 0.00004 -0.00001 -0.02150 -0.02172 2.20848 D43 0.26428 0.00006 -0.00003 0.03789 0.03766 0.30194 D44 0.05433 -0.00001 0.00003 -0.04564 -0.04515 0.00918 D45 3.11467 0.00000 -0.00001 -0.02481 -0.02459 3.09007 D46 2.41380 0.00001 0.00005 0.00665 0.00692 2.42073 D47 -0.80904 0.00002 0.00001 0.02748 0.02747 -0.78157 D48 -1.88401 -0.00001 0.00003 -0.06480 -0.06510 -1.94910 D49 1.17633 0.00000 -0.00001 -0.04397 -0.04454 1.13179 D50 -1.79006 0.00009 0.00022 0.06850 0.06950 -1.72057 D51 1.37914 0.00007 0.00002 0.03500 0.03508 1.41423 D52 2.15400 0.00002 0.00023 0.04076 0.04197 2.19597 D53 -0.95998 0.00000 0.00002 0.00725 0.00756 -0.95242 D54 0.15036 0.00003 0.00026 0.04754 0.04709 0.19745 D55 -2.96362 0.00001 0.00005 0.01404 0.01268 -2.95094 D56 3.07469 0.00001 -0.00003 0.02066 0.02162 3.09631 D57 -0.07142 0.00002 -0.00002 0.02353 0.02429 -0.04713 D58 0.01400 -0.00000 0.00001 0.00422 0.00412 0.01813 D59 -3.13211 0.00000 0.00001 0.00709 0.00680 -3.12531 D60 -3.08146 -0.00002 0.00003 -0.03420 -0.03324 -3.11469 D61 0.05963 -0.00001 0.00002 -0.01365 -0.01294 0.04669 D62 -0.01793 -0.00000 -0.00000 -0.01021 -0.01030 -0.02823 D63 3.12316 0.00000 -0.00001 0.01034 0.01000 3.13315 D64 -0.00168 0.00001 -0.00000 0.00180 0.00200 0.00033 D65 3.13594 0.00000 0.00000 0.00380 0.00382 3.13977 D66 -3.13882 0.00000 -0.00001 -0.00089 -0.00057 -3.13939 D67 -0.00120 -0.00000 -0.00001 0.00112 0.00125 0.00005 D68 -0.00703 -0.00001 -0.00000 -0.00190 -0.00201 -0.00905 D69 3.13779 -0.00001 0.00001 -0.00504 -0.00519 3.13259 D70 3.13856 -0.00000 -0.00001 -0.00396 -0.00387 3.13469 D71 0.00019 -0.00000 0.00000 -0.00711 -0.00705 -0.00686 D72 0.00315 0.00000 0.00000 -0.00411 -0.00421 -0.00106 D73 -3.13304 0.00000 0.00001 0.00863 0.00859 -3.12445 D74 3.14152 -0.00000 -0.00000 -0.00095 -0.00104 3.14048 D75 0.00533 0.00000 -0.00000 0.01179 0.01177 0.01710 D76 0.00951 0.00000 -0.00000 0.01024 0.01039 0.01990 D77 -3.13158 -0.00000 0.00001 -0.01019 -0.00987 -3.14146 D78 -3.13746 0.00000 -0.00000 -0.00252 -0.00263 -3.14009 D79 0.00463 -0.00000 0.00000 -0.02295 -0.02290 -0.01826 D80 1.90540 -0.00015 0.00001 -0.12257 -0.12217 1.78322 D81 -2.20988 -0.00011 0.00001 -0.13577 -0.13589 -2.34577 D82 -0.21630 -0.00008 0.00001 -0.15226 -0.15110 -0.36740 D83 -1.26420 -0.00014 0.00022 -0.08727 -0.08760 -1.35180 D84 0.90371 -0.00010 0.00022 -0.10047 -0.10132 0.80239 D85 2.89729 -0.00007 0.00023 -0.11696 -0.11653 2.78076 D86 2.94841 -0.00026 -0.00007 -0.15125 -0.15116 2.79725 D87 -0.18759 -0.00010 -0.00007 -0.08084 -0.08075 -0.26835 D88 -0.16438 -0.00027 -0.00028 -0.18654 -0.18697 -0.35135 D89 2.98280 -0.00012 -0.00028 -0.11613 -0.11656 2.86623 D90 -0.45391 0.00006 0.00077 -0.04159 -0.04129 -0.49520 D91 2.72948 0.00009 0.00079 -0.02246 -0.02199 2.70750 D92 -2.62790 -0.00004 0.00073 -0.02052 -0.01993 -2.64783 D93 0.55550 -0.00001 0.00075 -0.00140 -0.00063 0.55487 D94 1.64626 -0.00006 0.00078 -0.03631 -0.03516 1.61110 D95 -1.45354 -0.00003 0.00079 -0.01718 -0.01586 -1.46940 D96 -3.09677 0.00002 0.00004 0.00336 0.00361 -3.09317 D97 0.05702 -0.00002 0.00007 -0.02613 -0.02601 0.03101 D98 0.00284 -0.00001 0.00002 -0.01561 -0.01544 -0.01260 D99 -3.12656 -0.00005 0.00005 -0.04510 -0.04506 3.11157 D100 3.09557 -0.00003 -0.00003 -0.00281 -0.00256 3.09301 D101 -0.05201 -0.00000 -0.00002 -0.00988 -0.00963 -0.06165 D102 -0.00600 -0.00000 -0.00002 0.01436 0.01425 0.00825 D103 3.12960 0.00003 -0.00001 0.00729 0.00718 3.13678 D104 0.00147 0.00002 -0.00000 0.01581 0.01594 0.01741 D105 -3.13909 0.00000 0.00001 0.00936 0.00952 -3.12957 D106 3.13096 0.00006 -0.00004 0.04519 0.04517 -3.10706 D107 -0.00960 0.00004 -0.00002 0.03874 0.03875 0.02915 D108 -0.00268 -0.00002 -0.00001 -0.01438 -0.01438 -0.01706 D109 -3.13969 0.00000 0.00001 0.00556 0.00559 -3.13410 D110 3.13788 -0.00001 -0.00003 -0.00792 -0.00786 3.13002 D111 0.00087 0.00002 -0.00000 0.01202 0.01210 0.01297 D112 -0.00045 0.00001 0.00001 0.01309 0.01308 0.01263 D113 -3.13251 -0.00001 0.00001 -0.00847 -0.00837 -3.14088 D114 3.13656 -0.00001 -0.00001 -0.00684 -0.00685 3.12970 D115 0.00449 -0.00003 -0.00001 -0.02840 -0.02830 -0.02380 D116 0.00485 -0.00000 0.00001 -0.01323 -0.01323 -0.00838 D117 -3.13075 -0.00003 -0.00001 -0.00614 -0.00610 -3.13685 D118 3.13695 0.00002 0.00000 0.00816 0.00824 -3.13800 D119 0.00135 -0.00001 -0.00001 0.01526 0.01537 0.01671 D120 2.04991 0.00004 0.00035 0.05526 0.05568 2.10559 D121 -1.19643 0.00002 0.00034 0.01353 0.01376 -1.18267 D122 -1.09709 -0.00011 0.00035 -0.01278 -0.01232 -1.10941 D123 1.93976 -0.00013 0.00034 -0.05451 -0.05424 1.88552 D124 3.06155 -0.00002 -0.00001 -0.03953 -0.04150 3.02005 D125 -0.08411 -0.00000 0.00001 -0.04562 -0.04708 -0.13119 D126 0.02291 0.00000 -0.00000 0.00747 0.00748 0.03039 D127 -3.12276 0.00002 0.00001 0.00137 0.00190 -3.12086 D128 -3.04358 0.00002 0.00001 0.03032 0.02840 -3.01518 D129 0.07701 0.00001 -0.00001 0.05162 0.04961 0.12661 D130 -0.00743 -0.00000 0.00000 -0.00696 -0.00667 -0.01410 D131 3.11316 -0.00002 -0.00002 0.01434 0.01454 3.12770 D132 -0.02017 0.00000 0.00000 -0.00921 -0.00944 -0.02961 D133 3.12751 0.00001 0.00000 -0.00060 -0.00044 3.12706 D134 3.12551 -0.00002 -0.00001 -0.00304 -0.00373 3.12178 D135 -0.01000 -0.00001 -0.00001 0.00556 0.00528 -0.00472 D136 0.00183 -0.00000 -0.00000 0.01028 0.01057 0.01240 D137 -3.13404 -0.00000 0.00000 0.01270 0.01286 -3.12118 D138 3.13732 -0.00001 -0.00001 0.00172 0.00173 3.13904 D139 0.00144 -0.00001 0.00000 0.00414 0.00401 0.00545 D140 0.01366 0.00000 0.00001 -0.00972 -0.00959 0.00407 D141 -3.12650 0.00001 0.00001 -0.00987 -0.01021 -3.13671 D142 -3.13365 -0.00000 0.00000 -0.01216 -0.01191 3.13762 D143 0.00937 0.00000 0.00001 -0.01231 -0.01253 -0.00316 D144 -0.01082 0.00000 -0.00001 0.00813 0.00772 -0.00311 D145 -3.13158 0.00001 0.00002 -0.01224 -0.01333 3.13828 D146 3.12934 -0.00000 -0.00001 0.00828 0.00833 3.13768 D147 0.00859 0.00001 0.00001 -0.01209 -0.01271 -0.00412 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 1.887783 0.001800 NO RMS Displacement 0.348410 0.001200 NO Predicted change in Energy=-3.735604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170709 2.149444 1.190899 2 6 0 -4.577748 1.829331 0.682027 3 1 0 -5.278852 2.567517 1.067242 4 1 0 -4.601980 1.856703 -0.406433 5 1 0 -4.900904 0.847631 1.026668 6 6 0 -2.771247 3.575249 0.727919 7 1 0 -1.774366 3.828920 1.059432 8 1 0 -2.794089 3.637101 -0.353982 9 1 0 -3.471012 4.293526 1.146696 10 6 0 -3.095930 2.077215 2.717423 11 1 0 -2.089344 2.296241 3.075602 12 1 0 -3.770145 2.804289 3.165627 13 1 0 -3.378834 1.085883 3.069828 14 7 0 -2.252876 1.109269 0.660124 15 6 0 -2.005882 0.824204 -0.625780 16 6 0 -1.092000 -0.354966 -1.012426 17 6 0 -1.768102 -1.719025 -0.896298 18 6 0 -3.061129 -1.977305 -0.506216 19 6 0 -3.566204 -3.285895 -0.497352 20 6 0 -2.757877 -4.330532 -0.884112 21 6 0 -1.445942 -4.077762 -1.292199 22 6 0 -0.960171 -2.787774 -1.309767 23 1 0 0.048652 -2.603562 -1.624834 24 1 0 -0.821204 -4.902190 -1.610178 25 1 0 -3.133747 -5.344910 -0.873434 26 1 0 -4.584412 -3.477860 -0.187019 27 1 0 -3.684773 -1.150229 -0.203143 28 7 0 0.348330 -0.394273 -0.477934 29 6 0 1.388151 0.068911 -1.371681 30 6 0 1.991389 1.454136 -1.192054 31 6 0 1.323887 2.534018 -0.644559 32 6 0 1.931078 3.790362 -0.566973 33 6 0 3.203737 3.984705 -1.054332 34 6 0 3.891272 2.913621 -1.607970 35 6 0 3.294335 1.670780 -1.680483 36 1 0 3.841939 0.838213 -2.111247 37 1 0 4.891421 3.059719 -1.991867 38 1 0 3.673015 4.956611 -0.986310 39 1 0 1.380713 4.609172 -0.121316 40 1 0 0.326693 2.425608 -0.287074 41 1 0 2.199640 -0.651627 -1.328558 42 1 0 0.937322 -0.010882 -2.381727 43 6 0 0.668871 -0.829828 0.773822 44 6 0 2.114201 -1.252658 1.023845 45 6 0 2.940049 -0.660144 1.979239 46 6 0 4.185353 -1.199835 2.237554 47 6 0 4.604598 -2.353097 1.573417 48 6 0 3.788843 -2.960933 0.640705 49 6 0 2.538580 -2.411690 0.359685 50 1 0 1.877454 -2.861603 -0.367349 51 1 0 4.113313 -3.858536 0.129082 52 1 0 5.574043 -2.775482 1.799183 53 1 0 4.838670 -0.739513 2.967216 54 1 0 2.596961 0.225768 2.503368 55 8 0 -0.155180 -0.963963 1.655059 56 1 0 -0.905811 -0.153262 -2.075667 57 8 0 -2.535125 1.421038 -1.566700 58 1 0 -1.804524 0.511995 1.331990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1742352 0.1373058 0.0961778 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2919.4573393642 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.17D-06 NBF= 978 NBsUse= 971 1.00D-06 EigRej= 9.56D-07 NBFU= 971 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992522 -0.038302 0.013303 -0.115139 Ang= -14.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47044800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2526 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 7.62D-14 for 3084 3020. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -1267.98155096 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000746008 0.008011750 0.003945017 2 6 0.004387601 -0.001562250 0.002708786 3 1 0.001661186 -0.000130374 0.002541617 4 1 0.000339842 -0.001196004 0.000438868 5 1 -0.001226344 -0.001528684 0.000131435 6 6 -0.009628004 -0.007968717 0.000051500 7 1 0.002477408 0.000842693 -0.007231767 8 1 -0.000980262 0.002879966 0.002475705 9 1 0.002101823 0.000283571 0.001709273 10 6 -0.002817617 -0.000727934 -0.000393076 11 1 -0.000489307 0.000800078 -0.001405391 12 1 0.000548769 0.000225421 0.001932355 13 1 -0.000072944 -0.002706123 -0.000041430 14 7 -0.000142021 0.002343685 -0.009610618 15 6 0.001251636 0.005272084 0.008182958 16 6 0.005063085 0.001786313 -0.017516452 17 6 -0.011818111 0.011331899 -0.020761697 18 6 0.006280854 -0.003867710 0.008627195 19 6 0.007789057 0.005465143 0.001417518 20 6 -0.006180587 -0.001229514 -0.004471771 21 6 -0.005323854 -0.004048612 0.002000547 22 6 -0.000112575 -0.008038121 0.005991552 23 1 -0.002420797 0.004096466 -0.003256149 24 1 -0.000529862 0.000374797 -0.001392716 25 1 -0.000832684 -0.000802138 0.000285249 26 1 0.001871665 0.000258852 0.001042078 27 1 0.001511310 -0.002589422 0.003382222 28 7 0.013339002 -0.005268395 0.019752736 29 6 -0.016990941 0.013594026 0.005519294 30 6 -0.004961585 0.004757907 -0.004904439 31 6 0.002789232 0.006211919 -0.003752285 32 6 0.001974986 -0.007198182 0.008331480 33 6 0.003667015 0.003992446 -0.005064957 34 6 -0.001667427 0.004143415 -0.001450857 35 6 -0.005774576 -0.009651788 0.002629612 36 1 0.000244468 0.000135719 0.000137755 37 1 -0.001194976 0.000346481 -0.001680869 38 1 0.000748909 0.001424182 -0.000129327 39 1 0.000808121 0.000862715 0.000222547 40 1 0.003876892 -0.009419646 0.008612169 41 1 -0.002762446 0.004532923 -0.000174509 42 1 0.004770340 0.001586488 -0.011519924 43 6 -0.004623982 0.014909443 -0.011625272 44 6 -0.008377469 -0.005572277 0.007222724 45 6 0.003694588 0.002006240 0.011679034 46 6 -0.003206900 -0.001563658 -0.006573417 47 6 0.006453521 0.000556144 -0.006924362 48 6 -0.004384826 -0.000321108 0.009681183 49 6 0.006612263 0.001830422 -0.003584685 50 1 -0.003277767 -0.001192028 -0.001718895 51 1 -0.000247955 -0.000254156 0.000067530 52 1 -0.000414474 0.000309050 -0.001573164 53 1 0.001135442 0.000207012 0.000042785 54 1 -0.000549564 -0.000250476 -0.001313718 55 8 0.012340569 -0.018536099 0.011509768 56 1 0.002514202 -0.008089755 0.003137353 57 8 0.000669764 0.003223128 0.000866688 58 1 -0.000659703 -0.004889203 -0.008204786 ------------------------------------------------------------------- Cartesian Forces: Max 0.020761697 RMS 0.005816266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026531897 RMS 0.005160781 Search for a local minimum. Step number 33 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 19 21 22 23 24 25 26 27 28 30 29 33 32 ITU= 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 ITU= 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00019 0.00106 0.00346 0.00349 Eigenvalues --- 0.00373 0.00607 0.00672 0.00859 0.01131 Eigenvalues --- 0.01505 0.01586 0.01763 0.01904 0.02052 Eigenvalues --- 0.02169 0.02219 0.02255 0.02264 0.02274 Eigenvalues --- 0.02278 0.02283 0.02292 0.02292 0.02295 Eigenvalues --- 0.02296 0.02299 0.02300 0.02302 0.02304 Eigenvalues --- 0.02306 0.02307 0.02310 0.02313 0.02316 Eigenvalues --- 0.02320 0.02354 0.02380 0.02599 0.03127 Eigenvalues --- 0.03913 0.04190 0.04676 0.05180 0.05384 Eigenvalues --- 0.05518 0.05560 0.05616 0.05630 0.05742 Eigenvalues --- 0.05751 0.05871 0.06183 0.06360 0.06813 Eigenvalues --- 0.07162 0.07627 0.11285 0.14327 0.14733 Eigenvalues --- 0.15088 0.15490 0.15677 0.15902 0.15930 Eigenvalues --- 0.15940 0.15990 0.15994 0.15995 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16023 0.16048 0.16063 0.16105 0.16157 Eigenvalues --- 0.16593 0.18356 0.20574 0.21001 0.21985 Eigenvalues --- 0.21995 0.21998 0.22043 0.22112 0.22354 Eigenvalues --- 0.22541 0.23157 0.23356 0.23714 0.23916 Eigenvalues --- 0.24368 0.25434 0.25659 0.26408 0.27453 Eigenvalues --- 0.29169 0.29415 0.29538 0.29947 0.31356 Eigenvalues --- 0.32138 0.32427 0.33751 0.33988 0.34634 Eigenvalues --- 0.34945 0.35045 0.35049 0.35085 0.35128 Eigenvalues --- 0.35179 0.35202 0.35227 0.35306 0.35581 Eigenvalues --- 0.35634 0.35878 0.35901 0.35940 0.35961 Eigenvalues --- 0.35968 0.35984 0.36004 0.36006 0.36011 Eigenvalues --- 0.36018 0.36028 0.36044 0.36194 0.36415 Eigenvalues --- 0.37315 0.37649 0.40313 0.43207 0.43410 Eigenvalues --- 0.43548 0.43592 0.43628 0.44166 0.45065 Eigenvalues --- 0.46840 0.47387 0.47641 0.47796 0.47964 Eigenvalues --- 0.48101 0.48190 0.48393 0.48439 0.48513 Eigenvalues --- 0.48664 0.51276 0.53942 0.58559 0.66910 Eigenvalues --- 0.93263 0.98324 1.41517 RFO step: Lambda=-6.07014002D-05 EMin= 3.49075046D-07 Quartic linear search produced a step of -0.99364. Iteration 1 RMS(Cart)= 0.33845112 RMS(Int)= 0.02623771 Iteration 2 RMS(Cart)= 0.10458867 RMS(Int)= 0.00367540 Iteration 3 RMS(Cart)= 0.00621142 RMS(Int)= 0.00017464 Iteration 4 RMS(Cart)= 0.00002480 RMS(Int)= 0.00017401 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89146 0.00523 0.01289 0.00030 0.01319 2.90465 R2 2.93172 -0.00618 -0.02933 -0.00035 -0.02968 2.90204 R3 2.89139 -0.00019 0.00699 0.00032 0.00731 2.89870 R4 2.80680 0.00125 0.00108 0.00023 0.00131 2.80811 R5 2.05699 0.00282 0.00693 -0.00016 0.00677 2.06376 R6 2.05805 -0.00086 0.00058 0.00037 0.00094 2.05899 R7 2.05880 0.00190 0.00532 -0.00010 0.00522 2.06402 R8 2.04232 0.00757 0.02120 -0.00010 0.02110 2.06342 R9 2.04829 0.00351 0.00946 -0.00055 0.00891 2.05720 R10 2.05361 0.00269 0.01022 -0.00011 0.01011 2.06372 R11 2.06100 0.00139 0.00354 -0.00021 0.00333 2.06433 R12 2.05632 0.00148 0.00502 -0.00010 0.00492 2.06124 R13 2.05882 0.00250 0.00626 0.00007 0.00633 2.06514 R14 2.53239 0.00127 0.00241 0.00094 0.00335 2.53574 R15 1.89836 0.00935 0.02513 -0.00024 0.02489 1.92325 R16 2.91234 -0.00213 0.02443 0.00125 0.02567 2.93801 R17 2.33107 0.00275 -0.00218 -0.00145 -0.00363 2.32744 R18 2.88532 0.00268 0.00828 0.00167 0.00995 2.89527 R19 2.90415 -0.02274 -0.09167 0.00125 -0.09042 2.81372 R20 2.07512 -0.00735 -0.01802 -0.00018 -0.01820 2.05692 R21 2.59849 0.01102 0.03518 -0.00018 0.03499 2.63348 R22 2.64962 0.00533 -0.00803 -0.00010 -0.00813 2.64148 R23 2.65073 -0.00439 -0.01745 0.00011 -0.01734 2.63339 R24 2.03954 0.00277 0.00512 -0.00002 0.00510 2.04464 R25 2.60086 0.00907 0.02523 -0.00015 0.02507 2.62593 R26 2.04397 0.00097 0.00358 -0.00006 0.00353 2.04749 R27 2.63994 0.00033 -0.00780 0.00004 -0.00776 2.63218 R28 2.04436 0.00118 0.00284 -0.00002 0.00282 2.04718 R29 2.60505 0.00616 0.02083 -0.00033 0.02049 2.62554 R30 2.04500 0.00115 0.00263 -0.00005 0.00258 2.04758 R31 2.02732 0.00551 0.01986 0.00020 0.02006 2.04738 R32 2.73492 0.01863 0.05620 -0.01010 0.04611 2.78102 R33 2.57679 0.00362 -0.00577 -0.00157 -0.00733 2.56946 R34 2.87525 -0.00339 -0.00533 0.00439 -0.00094 2.87430 R35 2.05238 0.00073 0.00439 -0.00058 0.00380 2.05618 R36 2.09564 -0.01007 -0.03521 0.00113 -0.03408 2.06156 R37 2.61265 0.00783 0.02075 -0.00430 0.01647 2.62912 R38 2.66120 -0.00505 -0.02098 0.00325 -0.01771 2.64349 R39 2.64096 -0.00060 -0.00871 0.00353 -0.00518 2.63577 R40 2.01231 0.01322 0.03281 -0.00083 0.03198 2.04429 R41 2.60134 0.01027 0.02710 -0.00337 0.02371 2.62505 R42 2.04576 0.00087 0.00196 -0.00003 0.00193 2.04769 R43 2.62287 0.00777 0.00881 0.00258 0.01137 2.63424 R44 2.04357 0.00153 0.00371 -0.00008 0.00363 2.04720 R45 2.60909 0.00584 0.01853 -0.00312 0.01541 2.62449 R46 2.04319 0.00175 0.00449 0.00004 0.00453 2.04773 R47 2.05155 -0.00029 -0.00155 0.00092 -0.00063 2.05091 R48 2.88471 -0.00640 -0.04149 0.00475 -0.03674 2.84797 R49 2.29400 0.02493 0.04146 -0.00138 0.04008 2.33408 R50 2.63607 -0.00056 0.00144 -0.00208 -0.00062 2.63544 R51 2.64869 -0.00204 -0.01079 0.00042 -0.01036 2.63834 R52 2.61082 0.00671 0.01626 0.00179 0.01805 2.62887 R53 2.05038 -0.00088 -0.00367 0.00026 -0.00340 2.04698 R54 2.63673 -0.00169 -0.00547 -0.00135 -0.00684 2.62989 R55 2.04503 0.00075 0.00198 -0.00004 0.00194 2.04698 R56 2.60815 0.00885 0.02174 0.00061 0.02234 2.63048 R57 2.04336 0.00159 0.00376 -0.00008 0.00368 2.04704 R58 2.63466 -0.00139 -0.00525 -0.00007 -0.00532 2.62934 R59 2.04643 0.00026 0.00059 0.00000 0.00059 2.04702 R60 2.04238 0.00098 0.00522 0.00107 0.00629 2.04867 A1 1.90689 0.00107 0.02389 0.00022 0.02411 1.93100 A2 1.94644 -0.00463 -0.03164 0.00127 -0.03038 1.91606 A3 1.87852 0.00622 0.04641 -0.00145 0.04495 1.92347 A4 1.90555 0.00356 0.00791 0.00003 0.00793 1.91348 A5 1.95829 -0.00484 -0.03091 0.00029 -0.03059 1.92769 A6 1.86844 -0.00160 -0.01756 -0.00035 -0.01793 1.85051 A7 1.90998 0.00154 0.00600 0.00117 0.00717 1.91715 A8 1.92580 0.00106 0.01171 -0.00070 0.01101 1.93680 A9 1.93486 -0.00037 -0.00372 -0.00008 -0.00380 1.93106 A10 1.89897 -0.00107 -0.00572 -0.00068 -0.00640 1.89257 A11 1.88397 -0.00046 0.00237 0.00049 0.00286 1.88683 A12 1.90944 -0.00075 -0.01099 -0.00018 -0.01117 1.89827 A13 1.94086 -0.00147 -0.00930 0.00101 -0.00830 1.93257 A14 1.92292 0.00177 0.01694 0.00073 0.01766 1.94058 A15 1.90355 0.00009 0.00925 -0.00132 0.00792 1.91147 A16 1.88833 0.00060 0.00952 -0.00083 0.00868 1.89701 A17 1.89717 0.00015 -0.01112 -0.00026 -0.01139 1.88578 A18 1.91066 -0.00117 -0.01612 0.00067 -0.01545 1.89521 A19 1.94258 -0.00109 -0.00429 -0.00018 -0.00447 1.93811 A20 1.92742 -0.00176 -0.00990 -0.00005 -0.00995 1.91747 A21 1.93155 0.00182 0.00732 0.00016 0.00748 1.93903 A22 1.87799 0.00142 0.00981 0.00091 0.01072 1.88872 A23 1.89248 -0.00011 0.00147 -0.00021 0.00127 1.89374 A24 1.89005 -0.00024 -0.00420 -0.00064 -0.00483 1.88521 A25 2.22153 0.00178 -0.00910 -0.00226 -0.01241 2.20912 A26 2.04112 0.00002 0.01624 -0.00194 0.01321 2.05433 A27 2.01865 -0.00174 -0.01093 0.00137 -0.01060 2.00805 A28 2.10923 -0.02347 -0.06735 0.00413 -0.06320 2.04604 A29 2.15309 0.01155 0.02943 -0.00137 0.02808 2.18117 A30 2.01889 0.01200 0.03980 -0.00282 0.03699 2.05588 A31 1.98438 0.00297 -0.00023 -0.00216 -0.00240 1.98197 A32 2.08068 -0.01812 -0.05300 0.00730 -0.04577 2.03491 A33 1.77514 0.00354 0.00199 -0.00337 -0.00157 1.77356 A34 1.94519 0.00994 0.02723 -0.00327 0.02405 1.96924 A35 1.88896 -0.00468 -0.03718 0.00143 -0.03569 1.85327 A36 1.75436 0.00703 0.06647 -0.00006 0.06633 1.82069 A37 2.22154 -0.02038 -0.08491 0.00073 -0.08417 2.13736 A38 1.98601 0.02242 0.08950 -0.00093 0.08859 2.07461 A39 2.07411 -0.00208 -0.00583 0.00029 -0.00553 2.06857 A40 2.11252 -0.00083 -0.00572 -0.00049 -0.00621 2.10631 A41 2.07041 0.00405 0.03078 0.00097 0.03175 2.10216 A42 2.10026 -0.00322 -0.02507 -0.00048 -0.02555 2.07471 A43 2.08844 0.00282 0.01206 0.00016 0.01222 2.10066 A44 2.10174 -0.00337 -0.01627 -0.00015 -0.01643 2.08531 A45 2.09301 0.00055 0.00421 -0.00001 0.00420 2.09721 A46 2.09014 -0.00047 -0.00688 0.00021 -0.00667 2.08347 A47 2.10001 0.00026 0.00045 -0.00002 0.00043 2.10045 A48 2.09304 0.00020 0.00642 -0.00019 0.00622 2.09926 A49 2.09898 -0.00096 -0.00161 -0.00038 -0.00200 2.09698 A50 2.08305 0.00143 0.01408 0.00006 0.01413 2.09718 A51 2.10101 -0.00047 -0.01234 0.00035 -0.01199 2.08902 A52 2.10188 0.00151 0.00816 0.00021 0.00836 2.11024 A53 2.09160 -0.00011 0.00014 -0.00141 -0.00127 2.09032 A54 2.08954 -0.00138 -0.00813 0.00121 -0.00692 2.08262 A55 2.03802 0.00880 0.01477 -0.00088 0.01307 2.05109 A56 2.15048 -0.02653 -0.04668 0.00451 -0.04290 2.10758 A57 2.09467 0.01771 0.03159 -0.00335 0.02738 2.12205 A58 2.09824 -0.01780 -0.06681 0.00668 -0.06009 2.03815 A59 1.87547 0.00868 0.03805 -0.00946 0.02846 1.90393 A60 1.82074 0.01099 0.03844 0.00858 0.04734 1.86808 A61 1.87872 0.00326 0.02301 -0.00200 0.02076 1.89948 A62 1.91157 -0.00011 -0.01161 -0.00186 -0.01320 1.89837 A63 1.86730 -0.00400 -0.01810 -0.00287 -0.02092 1.84638 A64 2.17298 -0.00576 -0.02754 0.01506 -0.01263 2.16035 A65 2.05549 0.00037 0.00914 -0.01452 -0.00554 2.04995 A66 2.05318 0.00542 0.01920 0.00031 0.01944 2.07262 A67 2.11109 -0.00120 -0.00659 -0.00063 -0.00725 2.10384 A68 2.10081 0.00008 -0.00476 0.00064 -0.00420 2.09661 A69 2.07116 0.00112 0.01142 0.00010 0.01143 2.08259 A70 2.10475 -0.00179 -0.00465 0.00116 -0.00349 2.10125 A71 2.07364 0.00165 0.01392 -0.00130 0.01260 2.08624 A72 2.10479 0.00015 -0.00925 0.00016 -0.00911 2.09568 A73 2.08316 -0.00015 0.00184 -0.00115 0.00069 2.08384 A74 2.10111 0.00013 -0.00187 0.00118 -0.00068 2.10043 A75 2.09865 0.00003 0.00028 -0.00003 0.00025 2.09890 A76 2.09606 -0.00017 0.00004 0.00064 0.00068 2.09674 A77 2.08929 0.00115 0.00765 -0.00041 0.00723 2.09652 A78 2.09778 -0.00097 -0.00766 -0.00023 -0.00790 2.08988 A79 2.11799 -0.00210 -0.00970 -0.00028 -0.00994 2.10805 A80 2.07868 0.00113 0.00914 0.00105 0.01016 2.08884 A81 2.08644 0.00097 0.00062 -0.00076 -0.00016 2.08628 A82 2.05037 0.01175 0.03353 -0.00189 0.03138 2.08175 A83 2.14376 -0.00879 -0.01497 0.00362 -0.01161 2.13215 A84 2.08658 -0.00276 -0.01612 -0.00093 -0.01731 2.06927 A85 2.15923 -0.01322 -0.08352 0.00570 -0.07795 2.08128 A86 2.02429 0.01357 0.09147 -0.00668 0.08469 2.10898 A87 2.09039 -0.00034 -0.00343 0.00195 -0.00155 2.08883 A88 2.08951 0.00169 0.00808 -0.00119 0.00691 2.09642 A89 2.08341 0.00033 0.00634 0.00313 0.00946 2.09288 A90 2.11022 -0.00202 -0.01439 -0.00194 -0.01634 2.09389 A91 2.09984 -0.00090 -0.00338 0.00053 -0.00286 2.09698 A92 2.09908 -0.00044 -0.00917 -0.00096 -0.01014 2.08894 A93 2.08416 0.00135 0.01263 0.00046 0.01309 2.09726 A94 2.10375 -0.00284 -0.01197 -0.00026 -0.01224 2.09152 A95 2.08619 0.00134 0.00965 0.00015 0.00981 2.09599 A96 2.09322 0.00149 0.00233 0.00011 0.00245 2.09566 A97 2.08604 0.00170 0.01106 0.00059 0.01165 2.09769 A98 2.10275 -0.00073 -0.00543 -0.00024 -0.00567 2.09708 A99 2.09439 -0.00097 -0.00563 -0.00035 -0.00598 2.08841 A100 2.09644 0.00069 -0.00024 -0.00147 -0.00168 2.09476 A101 2.06892 0.00343 0.03129 0.00065 0.03195 2.10086 A102 2.11783 -0.00413 -0.03124 0.00082 -0.03042 2.08740 D1 -1.02579 -0.00127 -0.00689 -0.00117 -0.00808 -1.03387 D2 1.06320 -0.00096 -0.00281 -0.00171 -0.00453 1.05867 D3 -3.10186 -0.00145 -0.01132 -0.00246 -0.01380 -3.11565 D4 1.08237 0.00093 -0.00186 -0.00017 -0.00204 1.08033 D5 -3.11183 0.00123 0.00223 -0.00071 0.00150 -3.11032 D6 -0.99370 0.00075 -0.00628 -0.00147 -0.00776 -1.00146 D7 3.12680 0.00017 -0.01375 -0.00076 -0.01449 3.11232 D8 -1.06739 0.00048 -0.00967 -0.00130 -0.01094 -1.07833 D9 1.05073 -0.00001 -0.01818 -0.00206 -0.02020 1.03053 D10 -3.12762 -0.00327 -0.04414 0.00050 -0.04364 3.11192 D11 -1.03400 -0.00230 -0.02704 0.00060 -0.02644 -1.06045 D12 1.06357 -0.00260 -0.03052 0.00104 -0.02948 1.03408 D13 1.02265 -0.00048 -0.02522 -0.00122 -0.02645 0.99620 D14 3.11627 0.00049 -0.00812 -0.00112 -0.00925 3.10702 D15 -1.06935 0.00019 -0.01160 -0.00068 -0.01229 -1.08163 D16 -1.04576 0.00217 0.01000 -0.00099 0.00903 -1.03674 D17 1.04786 0.00314 0.02710 -0.00089 0.02623 1.07409 D18 -3.13776 0.00284 0.02362 -0.00045 0.02319 -3.11457 D19 3.13174 0.00122 0.00454 -0.00112 0.00342 3.13516 D20 -1.06669 0.00113 0.00757 -0.00012 0.00745 -1.05924 D21 1.02600 0.00086 0.00060 -0.00084 -0.00024 1.02576 D22 -1.04250 0.00196 0.01920 -0.00002 0.01918 -1.02333 D23 1.04225 0.00187 0.02224 0.00098 0.02321 1.06546 D24 3.13494 0.00160 0.01527 0.00026 0.01552 -3.13273 D25 1.08122 -0.00278 -0.02363 0.00015 -0.02347 1.05774 D26 -3.11722 -0.00287 -0.02059 0.00114 -0.01944 -3.13666 D27 -1.02453 -0.00314 -0.02756 0.00042 -0.02713 -1.05166 D28 1.04949 0.00290 0.02177 0.01019 0.03189 1.08138 D29 -2.02299 0.00171 0.07306 0.06212 0.13526 -1.88773 D30 -1.04893 0.00042 -0.01925 0.01070 -0.00864 -1.05756 D31 2.16178 -0.00077 0.03203 0.06263 0.09473 2.25651 D32 -3.13912 -0.00008 -0.00078 0.01072 0.00986 -3.12927 D33 0.07158 -0.00127 0.05050 0.06264 0.11322 0.18480 D34 -3.06937 -0.00085 -0.02712 0.01522 -0.01209 -3.08146 D35 0.00171 0.00121 0.02911 0.01410 0.04302 0.04473 D36 0.00387 0.00039 -0.07621 -0.03625 -0.11227 -0.10840 D37 3.07495 0.00244 -0.01998 -0.03737 -0.05715 3.01780 D38 1.35199 0.00245 0.05729 0.02936 0.08659 1.43857 D39 -0.99844 0.00375 0.07368 0.02880 0.10252 -0.89593 D40 -2.90498 0.00035 0.01467 0.02809 0.04277 -2.86221 D41 -1.72427 0.00043 0.00520 0.03037 0.03551 -1.68876 D42 2.20848 0.00173 0.02158 0.02982 0.05144 2.25992 D43 0.30194 -0.00168 -0.03742 0.02910 -0.00830 0.29364 D44 0.00918 0.00439 0.04486 0.00856 0.05340 0.06258 D45 3.09007 0.00373 0.02444 0.01044 0.03486 3.12494 D46 2.42073 -0.00932 -0.00688 0.01385 0.00697 2.42770 D47 -0.78157 -0.00998 -0.02730 0.01573 -0.01156 -0.79313 D48 -1.94910 0.00135 0.06468 0.01295 0.07765 -1.87146 D49 1.13179 0.00069 0.04426 0.01483 0.05911 1.19090 D50 -1.72057 -0.00170 -0.06905 -0.07739 -0.14610 -1.86667 D51 1.41423 -0.00490 -0.03486 -0.02969 -0.06502 1.34921 D52 2.19597 0.00210 -0.04170 -0.07825 -0.11962 2.07635 D53 -0.95242 -0.00109 -0.00751 -0.03056 -0.03854 -0.99096 D54 0.19745 -0.00000 -0.04680 -0.07859 -0.12486 0.07259 D55 -2.95094 -0.00320 -0.01260 -0.03090 -0.04378 -2.99472 D56 3.09631 0.00022 -0.02148 0.00331 -0.01827 3.07803 D57 -0.04713 -0.00006 -0.02414 0.00338 -0.02084 -0.06797 D58 0.01813 0.00021 -0.00410 0.00138 -0.00271 0.01542 D59 -3.12531 -0.00007 -0.00675 0.00145 -0.00528 -3.13059 D60 -3.11469 0.00136 0.03303 -0.00156 0.03136 -3.08333 D61 0.04669 0.00026 0.01286 -0.00253 0.01026 0.05694 D62 -0.02823 -0.00003 0.01023 0.00017 0.01041 -0.01782 D63 3.13315 -0.00113 -0.00993 -0.00080 -0.01070 3.12245 D64 0.00033 -0.00017 -0.00199 -0.00153 -0.00354 -0.00322 D65 3.13977 -0.00021 -0.00380 -0.00148 -0.00528 3.13448 D66 -3.13939 0.00011 0.00057 -0.00161 -0.00108 -3.14047 D67 0.00005 0.00007 -0.00124 -0.00156 -0.00282 -0.00277 D68 -0.00905 -0.00011 0.00200 0.00012 0.00212 -0.00692 D69 3.13259 0.00012 0.00516 0.00107 0.00623 3.13883 D70 3.13469 -0.00006 0.00385 0.00006 0.00390 3.13859 D71 -0.00686 0.00017 0.00701 0.00102 0.00801 0.00115 D72 -0.00106 0.00030 0.00419 0.00142 0.00562 0.00456 D73 -3.12445 0.00021 -0.00854 -0.00028 -0.00883 -3.13328 D74 3.14048 0.00007 0.00103 0.00048 0.00152 -3.14119 D75 0.01710 -0.00002 -0.01169 -0.00123 -0.01294 0.00415 D76 0.01990 -0.00022 -0.01033 -0.00158 -0.01193 0.00798 D77 -3.14146 0.00090 0.00981 -0.00064 0.00915 -3.13231 D78 -3.14009 -0.00011 0.00261 0.00014 0.00274 -3.13735 D79 -0.01826 0.00101 0.02275 0.00109 0.02382 0.00556 D80 1.78322 -0.00199 0.12139 -0.13192 -0.01015 1.77307 D81 -2.34577 -0.00316 0.13502 -0.13817 -0.00250 -2.34828 D82 -0.36740 0.00089 0.15014 -0.14143 0.00926 -0.35813 D83 -1.35180 0.00128 0.08705 -0.17804 -0.09166 -1.44346 D84 0.80239 0.00010 0.10067 -0.18428 -0.08401 0.71838 D85 2.78076 0.00416 0.11579 -0.18754 -0.07224 2.70852 D86 2.79725 0.00452 0.15020 0.04344 0.19390 2.99115 D87 -0.26835 0.00150 0.08024 0.03120 0.11159 -0.15675 D88 -0.35135 0.00118 0.18578 0.09262 0.27825 -0.07310 D89 2.86623 -0.00183 0.11582 0.08039 0.19595 3.06218 D90 -0.49520 0.00067 0.04102 0.31342 0.35445 -0.14074 D91 2.70750 -0.00012 0.02185 0.29666 0.31865 3.02615 D92 -2.64783 -0.00073 0.01980 0.32324 0.34297 -2.30485 D93 0.55487 -0.00152 0.00062 0.30648 0.30717 0.86204 D94 1.61110 0.00228 0.03494 0.32871 0.36350 1.97459 D95 -1.46940 0.00149 0.01576 0.31195 0.32770 -1.14170 D96 -3.09317 -0.00034 -0.00359 -0.01119 -0.01493 -3.10810 D97 0.03101 0.00032 0.02584 -0.00408 0.02160 0.05261 D98 -0.01260 0.00029 0.01534 0.00508 0.02049 0.00788 D99 3.11157 0.00095 0.04477 0.01218 0.05702 -3.11459 D100 3.09301 -0.00007 0.00255 0.01453 0.01700 3.11001 D101 -0.06165 0.00021 0.00957 0.01552 0.02505 -0.03660 D102 0.00825 -0.00042 -0.01416 -0.00164 -0.01584 -0.00759 D103 3.13678 -0.00014 -0.00713 -0.00065 -0.00780 3.12898 D104 0.01741 -0.00032 -0.01584 -0.00503 -0.02089 -0.00348 D105 -3.12957 -0.00011 -0.00946 -0.00134 -0.01077 -3.14035 D106 -3.10706 -0.00096 -0.04488 -0.01202 -0.05698 3.11915 D107 0.02915 -0.00075 -0.03851 -0.00834 -0.04686 -0.01772 D108 -0.01706 0.00036 0.01429 0.00137 0.01567 -0.00139 D109 -3.13410 -0.00010 -0.00555 0.00106 -0.00448 -3.13858 D110 3.13002 0.00014 0.00781 -0.00238 0.00543 3.13545 D111 0.01297 -0.00031 -0.01203 -0.00269 -0.01471 -0.00174 D112 0.01263 -0.00046 -0.01299 0.00204 -0.01093 0.00170 D113 -3.14088 0.00005 0.00832 0.00228 0.01060 -3.13028 D114 3.12970 -0.00000 0.00681 0.00236 0.00919 3.13889 D115 -0.02380 0.00051 0.02812 0.00261 0.03072 0.00691 D116 -0.00838 0.00050 0.01314 -0.00190 0.01123 0.00285 D117 -3.13685 0.00023 0.00606 -0.00290 0.00312 -3.13374 D118 -3.13800 -0.00002 -0.00819 -0.00214 -0.01032 3.13486 D119 0.01671 -0.00030 -0.01527 -0.00315 -0.01843 -0.00172 D120 2.10559 -0.00254 -0.05533 -0.17423 -0.22952 1.87607 D121 -1.18267 -0.00237 -0.01368 -0.16659 -0.18020 -1.36287 D122 -1.10941 0.00006 0.01224 -0.16221 -0.15003 -1.25944 D123 1.88552 0.00023 0.05389 -0.15456 -0.10071 1.78481 D124 3.02005 0.00108 0.04124 0.00245 0.04351 3.06356 D125 -0.13119 0.00097 0.04678 0.00414 0.05080 -0.08040 D126 0.03039 -0.00014 -0.00743 -0.00481 -0.01221 0.01818 D127 -3.12086 -0.00025 -0.00189 -0.00312 -0.00492 -3.12578 D128 -3.01518 0.00100 -0.02822 -0.00793 -0.03633 -3.05151 D129 0.12661 0.00046 -0.04929 -0.00600 -0.05540 0.07121 D130 -0.01410 -0.00005 0.00662 -0.00023 0.00641 -0.00768 D131 3.12770 -0.00060 -0.01445 0.00170 -0.01266 3.11504 D132 -0.02961 0.00035 0.00938 0.00638 0.01572 -0.01389 D133 3.12706 -0.00007 0.00044 0.00370 0.00415 3.13122 D134 3.12178 0.00045 0.00370 0.00463 0.00828 3.13007 D135 -0.00472 0.00002 -0.00524 0.00195 -0.00328 -0.00801 D136 0.01240 -0.00038 -0.01051 -0.00288 -0.01337 -0.00096 D137 -3.12118 -0.00037 -0.01278 -0.00370 -0.01646 -3.13764 D138 3.13904 0.00002 -0.00172 -0.00024 -0.00195 3.13709 D139 0.00545 0.00004 -0.00398 -0.00106 -0.00503 0.00042 D140 0.00407 0.00014 0.00953 -0.00216 0.00741 0.01148 D141 -3.13671 0.00034 0.01014 -0.00191 0.00824 -3.12847 D142 3.13762 0.00012 0.01183 -0.00134 0.01053 -3.13503 D143 -0.00316 0.00033 0.01245 -0.00109 0.01136 0.00820 D144 -0.00311 0.00005 -0.00767 0.00367 -0.00402 -0.00713 D145 3.13828 0.00062 0.01324 0.00169 0.01491 -3.13000 D146 3.13768 -0.00015 -0.00828 0.00342 -0.00485 3.13283 D147 -0.00412 0.00042 0.01263 0.00144 0.01408 0.00996 Item Value Threshold Converged? Maximum Force 0.026532 0.000450 NO RMS Force 0.005161 0.000300 NO Maximum Displacement 2.184529 0.001800 NO RMS Displacement 0.411024 0.001200 NO Predicted change in Energy=-4.267085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276844 2.679644 1.321258 2 6 0 -3.792514 2.770323 1.082270 3 1 0 -4.195603 3.650273 1.588115 4 1 0 -4.015413 2.851876 0.018863 5 1 0 -4.298574 1.888185 1.480650 6 6 0 -1.569600 3.936742 0.794128 7 1 0 -0.496544 3.887306 0.990056 8 1 0 -1.723559 4.054825 -0.277066 9 1 0 -1.965992 4.818498 1.302066 10 6 0 -1.996321 2.521020 2.820950 11 1 0 -0.923570 2.447936 3.013804 12 1 0 -2.382226 3.384955 3.363589 13 1 0 -2.482076 1.626936 3.219608 14 7 0 -1.726440 1.462669 0.669962 15 6 0 -1.738279 1.183402 -0.642455 16 6 0 -1.172502 -0.196654 -1.081225 17 6 0 -2.180458 -1.342608 -0.946431 18 6 0 -3.498274 -1.136071 -0.542988 19 6 0 -4.404510 -2.194012 -0.505285 20 6 0 -4.006489 -3.473207 -0.874312 21 6 0 -2.694573 -3.687105 -1.290568 22 6 0 -1.793828 -2.629994 -1.329886 23 1 0 -0.779025 -2.809710 -1.664085 24 1 0 -2.372669 -4.677888 -1.588513 25 1 0 -4.710472 -4.295993 -0.842483 26 1 0 -5.422668 -2.012672 -0.182150 27 1 0 -3.833669 -0.150147 -0.249491 28 7 0 0.180436 -0.554500 -0.572795 29 6 0 1.297916 -0.518386 -1.529715 30 6 0 2.211668 0.696136 -1.470672 31 6 0 1.955112 1.820030 -0.691781 32 6 0 2.820143 2.913836 -0.719138 33 6 0 3.953200 2.893854 -1.522527 34 6 0 4.219991 1.768925 -2.301336 35 6 0 3.357379 0.680838 -2.273147 36 1 0 3.578375 -0.192899 -2.877807 37 1 0 5.106019 1.736502 -2.924324 38 1 0 4.626029 3.742717 -1.541073 39 1 0 2.605174 3.780307 -0.104980 40 1 0 1.089016 1.845594 -0.044094 41 1 0 1.899569 -1.416817 -1.408219 42 1 0 0.865166 -0.583803 -2.529003 43 6 0 0.351690 -0.982876 0.706246 44 6 0 1.694222 -1.520996 1.129714 45 6 0 2.500501 -0.755363 1.971543 46 6 0 3.700747 -1.272290 2.448471 47 6 0 4.093783 -2.561301 2.100993 48 6 0 3.282103 -3.333863 1.275181 49 6 0 2.086956 -2.815922 0.785977 50 1 0 1.456890 -3.429777 0.152341 51 1 0 3.577123 -4.342202 1.011327 52 1 0 5.026807 -2.964240 2.475858 53 1 0 4.326261 -0.667976 3.094140 54 1 0 2.192233 0.244340 2.252468 55 8 0 -0.557593 -0.940627 1.541109 56 1 0 -1.027169 -0.044473 -2.149164 57 8 0 -2.176225 1.929532 -1.519039 58 1 0 -1.434159 0.695315 1.271243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1805529 0.1332247 0.1032428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2941.0703332608 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.15D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 -0.006994 -0.000082 0.002264 Ang= -0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992483 0.032319 -0.015116 0.117065 Ang= 14.06 deg. 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. Inv3: Mode=1 IEnd= 45676812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3405. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3547 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3405. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3100 3081. Error on total polarization charges = 0.02379 SCF Done: E(RB3LYP) = -1267.99639060 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000125705 0.000133140 -0.000158219 2 6 0.000026446 0.000147472 -0.000008564 3 1 0.000086632 -0.000026625 0.000011586 4 1 0.000018500 -0.000018772 -0.000010816 5 1 -0.000006988 -0.000062377 0.000005128 6 6 0.000136219 -0.000075163 -0.000093929 7 1 -0.000188680 -0.000021680 -0.000211450 8 1 -0.000008597 0.000027718 0.000103476 9 1 0.000054323 0.000013670 0.000055371 10 6 -0.000029465 -0.000023166 0.000198342 11 1 0.000024402 0.000020573 -0.000027012 12 1 0.000074442 0.000015768 -0.000019240 13 1 -0.000011627 -0.000050685 0.000000189 14 7 -0.000517707 -0.000329821 0.000337049 15 6 0.000428258 -0.000300340 -0.000863640 16 6 0.000114646 0.000004504 -0.000054874 17 6 -0.000155367 0.000207111 -0.000196010 18 6 0.000111890 -0.000174769 0.000000540 19 6 0.000210886 0.000104311 0.000042659 20 6 -0.000233543 0.000018543 -0.000067345 21 6 0.000001013 -0.000218687 0.000047688 22 6 0.000248006 0.000283719 -0.000055991 23 1 -0.000287915 -0.000270831 -0.000048857 24 1 -0.000026443 0.000046163 -0.000007191 25 1 0.000018325 -0.000043192 -0.000002511 26 1 -0.000002914 0.000000545 0.000036648 27 1 0.000119058 0.000061720 -0.000004127 28 7 0.000447708 -0.000993103 0.000000089 29 6 0.000250533 0.000804131 -0.000338642 30 6 -0.001303563 0.000798016 0.001052480 31 6 0.000082303 -0.000358806 -0.000587344 32 6 0.000375141 -0.000477486 -0.000091175 33 6 -0.000244388 0.000209931 0.000173099 34 6 0.000099833 -0.000075653 -0.000654672 35 6 0.000131289 0.000111410 0.000066285 36 1 0.000085303 0.000020367 0.000337504 37 1 -0.000027609 0.000126552 0.000139632 38 1 0.000015654 0.000012359 0.000043763 39 1 0.000036369 -0.000064632 0.000021006 40 1 -0.000103689 0.000141122 0.001277283 41 1 -0.000007519 -0.000190485 -0.000509407 42 1 0.000239557 -0.000118062 -0.000181716 43 6 0.000307316 0.000319862 -0.000666433 44 6 -0.001036025 -0.000032505 0.000678518 45 6 0.000235422 0.000139765 -0.000247894 46 6 0.000115129 0.000044533 0.000144551 47 6 -0.000116805 -0.000041029 -0.000096957 48 6 -0.000031869 -0.000001895 0.000028279 49 6 0.000020103 -0.000507954 -0.000066098 50 1 0.000383503 0.000459739 0.000079373 51 1 -0.000024487 0.000011566 -0.000007166 52 1 -0.000009696 -0.000030478 -0.000025955 53 1 0.000030361 -0.000024086 -0.000019712 54 1 -0.000058645 -0.000081490 -0.000102906 55 8 0.000097770 -0.000708415 0.000723591 56 1 0.000073507 0.000164104 -0.000191624 57 8 -0.000243589 0.000459756 0.000371725 58 1 0.000102987 0.000414019 -0.000358374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303563 RMS 0.000307474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025842 RMS 0.000368822 Search for a local minimum. Step number 34 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 19 21 22 23 24 25 26 27 28 30 29 33 34 32 DE= 9.46D-05 DEPred=-4.27D-04 R=-2.22D-01 Trust test=-2.22D-01 RLast= 9.58D-01 DXMaxT set to 1.42D-01 ITU= -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 ITU= 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80045. Iteration 1 RMS(Cart)= 0.14098792 RMS(Int)= 0.00856019 Iteration 2 RMS(Cart)= 0.02792819 RMS(Int)= 0.00039191 Iteration 3 RMS(Cart)= 0.00066378 RMS(Int)= 0.00000833 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90465 -0.00003 -0.00017 0.00000 -0.00017 2.90448 R2 2.90204 -0.00005 0.00013 0.00000 0.00013 2.90217 R3 2.89870 -0.00002 -0.00022 0.00000 -0.00022 2.89848 R4 2.80811 -0.00003 -0.00018 0.00000 -0.00018 2.80793 R5 2.06376 0.00008 0.00016 0.00000 0.00016 2.06392 R6 2.05899 -0.00003 -0.00029 0.00000 -0.00029 2.05870 R7 2.06402 0.00006 0.00011 0.00000 0.00011 2.06412 R8 2.06342 0.00017 0.00018 0.00000 0.00018 2.06361 R9 2.05720 0.00007 0.00049 0.00000 0.00049 2.05769 R10 2.06372 0.00007 0.00014 0.00000 0.00014 2.06386 R11 2.06433 0.00003 0.00018 0.00000 0.00018 2.06451 R12 2.06124 0.00006 0.00011 0.00000 0.00011 2.06135 R13 2.06514 0.00005 -0.00002 0.00000 -0.00002 2.06512 R14 2.53574 -0.00033 -0.00074 0.00000 -0.00074 2.53500 R15 1.92325 -0.00006 0.00032 0.00000 0.00032 1.92357 R16 2.93801 -0.00048 -0.00087 0.00000 -0.00087 2.93714 R17 2.32744 0.00058 0.00115 0.00000 0.00115 2.32859 R18 2.89527 -0.00009 -0.00129 0.00000 -0.00129 2.89397 R19 2.81372 -0.00119 -0.00147 0.00000 -0.00147 2.81225 R20 2.05692 0.00005 0.00005 0.00000 0.00005 2.05697 R21 2.63348 0.00009 0.00033 0.00000 0.00033 2.63381 R22 2.64148 0.00019 0.00004 0.00000 0.00004 2.64153 R23 2.63339 -0.00010 -0.00018 0.00000 -0.00018 2.63321 R24 2.04464 0.00011 0.00004 0.00000 0.00004 2.04468 R25 2.62593 0.00016 0.00025 0.00000 0.00025 2.62618 R26 2.04749 0.00003 0.00006 0.00000 0.00006 2.04756 R27 2.63218 -0.00002 -0.00007 0.00000 -0.00007 2.63211 R28 2.04718 0.00002 0.00003 0.00000 0.00003 2.04721 R29 2.62554 0.00020 0.00037 0.00000 0.00037 2.62592 R30 2.04758 0.00002 0.00005 0.00000 0.00005 2.04764 R31 2.04738 -0.00004 -0.00006 0.00000 -0.00006 2.04732 R32 2.78102 0.00055 0.00837 0.00000 0.00837 2.78939 R33 2.56946 0.00010 0.00122 0.00000 0.00122 2.57068 R34 2.87430 -0.00078 -0.00354 0.00000 -0.00354 2.87077 R35 2.05618 0.00046 0.00049 0.00000 0.00049 2.05667 R36 2.06156 -0.00032 -0.00109 0.00000 -0.00109 2.06047 R37 2.62912 0.00018 0.00354 0.00000 0.00354 2.63265 R38 2.64349 -0.00012 -0.00272 0.00000 -0.00272 2.64077 R39 2.63577 -0.00014 -0.00287 0.00000 -0.00287 2.63290 R40 2.04429 0.00053 0.00083 0.00000 0.00083 2.04512 R41 2.62505 0.00036 0.00285 0.00000 0.00285 2.62791 R42 2.04769 0.00005 0.00003 0.00000 0.00003 2.04773 R43 2.63424 0.00022 -0.00201 0.00000 -0.00201 2.63224 R44 2.04720 0.00001 0.00008 0.00000 0.00008 2.04728 R45 2.62449 0.00022 0.00259 0.00000 0.00259 2.62708 R46 2.04773 0.00003 -0.00001 0.00000 -0.00001 2.04772 R47 2.05091 -0.00017 -0.00074 0.00000 -0.00074 2.05017 R48 2.84797 -0.00034 -0.00402 0.00000 -0.00402 2.84395 R49 2.33408 0.00093 0.00132 0.00000 0.00132 2.33540 R50 2.63544 0.00034 0.00166 0.00000 0.00166 2.63711 R51 2.63834 -0.00032 -0.00040 0.00000 -0.00040 2.63794 R52 2.62887 0.00001 -0.00135 0.00000 -0.00135 2.62752 R53 2.04698 -0.00011 -0.00023 0.00000 -0.00023 2.04675 R54 2.62989 0.00020 0.00107 0.00000 0.00107 2.63096 R55 2.04698 0.00003 0.00004 0.00000 0.00004 2.04702 R56 2.63048 0.00001 -0.00037 0.00000 -0.00037 2.63012 R57 2.04704 0.00003 0.00008 0.00000 0.00008 2.04712 R58 2.62934 -0.00003 0.00003 0.00000 0.00003 2.62937 R59 2.04702 0.00002 0.00000 0.00000 0.00000 2.04702 R60 2.04867 -0.00035 -0.00083 0.00000 -0.00083 2.04784 A1 1.93100 0.00009 -0.00005 0.00000 -0.00005 1.93094 A2 1.91606 -0.00014 -0.00117 0.00000 -0.00117 1.91489 A3 1.92347 0.00018 0.00140 0.00000 0.00140 1.92487 A4 1.91348 0.00002 0.00002 0.00000 0.00002 1.91350 A5 1.92769 -0.00020 -0.00041 0.00000 -0.00041 1.92728 A6 1.85051 0.00005 0.00021 0.00000 0.00021 1.85072 A7 1.91715 -0.00004 -0.00090 0.00000 -0.00090 1.91625 A8 1.93680 0.00002 0.00062 0.00000 0.00062 1.93742 A9 1.93106 0.00001 0.00005 0.00000 0.00005 1.93110 A10 1.89257 0.00002 0.00052 0.00000 0.00052 1.89308 A11 1.88683 -0.00001 -0.00038 0.00000 -0.00038 1.88645 A12 1.89827 0.00000 0.00009 0.00000 0.00009 1.89836 A13 1.93257 -0.00024 -0.00085 0.00000 -0.00085 1.93172 A14 1.94058 0.00000 -0.00049 0.00000 -0.00049 1.94009 A15 1.91147 0.00007 0.00111 0.00000 0.00111 1.91258 A16 1.89701 0.00008 0.00072 0.00000 0.00072 1.89773 A17 1.88578 0.00013 0.00015 0.00000 0.00015 1.88593 A18 1.89521 -0.00003 -0.00062 0.00000 -0.00062 1.89459 A19 1.93811 -0.00001 0.00012 0.00000 0.00012 1.93823 A20 1.91747 0.00003 -0.00001 0.00000 -0.00001 1.91746 A21 1.93903 0.00002 -0.00009 0.00000 -0.00009 1.93894 A22 1.88872 -0.00003 -0.00068 0.00000 -0.00068 1.88804 A23 1.89374 0.00000 0.00017 0.00000 0.00017 1.89392 A24 1.88521 -0.00001 0.00049 0.00000 0.00049 1.88570 A25 2.20912 0.00027 0.00260 0.00000 0.00266 2.21178 A26 2.05433 0.00002 0.00251 0.00000 0.00257 2.05690 A27 2.00805 -0.00023 -0.00032 0.00000 -0.00026 2.00779 A28 2.04604 -0.00055 -0.00367 0.00000 -0.00367 2.04237 A29 2.18117 0.00058 0.00123 0.00000 0.00123 2.18240 A30 2.05588 -0.00003 0.00245 0.00000 0.00245 2.05833 A31 1.98197 0.00049 0.00174 0.00000 0.00174 1.98371 A32 2.03491 -0.00150 -0.00606 0.00000 -0.00606 2.02885 A33 1.77356 0.00010 0.00286 0.00000 0.00286 1.77643 A34 1.96924 0.00083 0.00269 0.00000 0.00269 1.97193 A35 1.85327 0.00000 -0.00138 0.00000 -0.00138 1.85189 A36 1.82069 0.00010 0.00045 0.00000 0.00045 1.82114 A37 2.13736 -0.00085 -0.00103 0.00000 -0.00103 2.13634 A38 2.07461 0.00086 0.00119 0.00000 0.00119 2.07579 A39 2.06857 -0.00001 -0.00027 0.00000 -0.00027 2.06831 A40 2.10631 0.00009 0.00037 0.00000 0.00037 2.10667 A41 2.10216 -0.00012 -0.00062 0.00000 -0.00062 2.10154 A42 2.07471 0.00003 0.00025 0.00000 0.00025 2.07497 A43 2.10066 -0.00001 -0.00007 0.00000 -0.00007 2.10059 A44 2.08531 0.00001 0.00004 0.00000 0.00004 2.08535 A45 2.09721 0.00001 0.00003 0.00000 0.00003 2.09724 A46 2.08347 -0.00003 -0.00021 0.00000 -0.00021 2.08326 A47 2.10045 -0.00000 0.00002 0.00000 0.00002 2.10047 A48 2.09926 0.00003 0.00019 0.00000 0.00019 2.09945 A49 2.09698 0.00010 0.00030 0.00000 0.00030 2.09728 A50 2.09718 -0.00002 0.00003 0.00000 0.00003 2.09721 A51 2.08902 -0.00009 -0.00034 0.00000 -0.00034 2.08868 A52 2.11024 -0.00014 -0.00012 0.00000 -0.00012 2.11012 A53 2.09032 0.00047 0.00113 0.00000 0.00113 2.09145 A54 2.08262 -0.00033 -0.00101 0.00000 -0.00101 2.08161 A55 2.05109 -0.00114 0.00144 0.00000 0.00149 2.05258 A56 2.10758 -0.00058 -0.00326 0.00000 -0.00321 2.10437 A57 2.12205 0.00174 0.00353 0.00000 0.00358 2.12563 A58 2.03815 -0.00203 -0.00573 0.00000 -0.00572 2.03243 A59 1.90393 0.00039 0.00787 0.00000 0.00787 1.91180 A60 1.86808 0.00081 -0.00693 0.00000 -0.00692 1.86116 A61 1.89948 0.00124 0.00192 0.00000 0.00192 1.90140 A62 1.89837 -0.00018 0.00121 0.00000 0.00122 1.89959 A63 1.84638 -0.00009 0.00216 0.00000 0.00216 1.84854 A64 2.16035 -0.00177 -0.01207 0.00000 -0.01206 2.14828 A65 2.04995 0.00155 0.01180 0.00000 0.01180 2.06175 A66 2.07262 0.00022 -0.00010 0.00000 -0.00009 2.07252 A67 2.10384 0.00005 0.00050 0.00000 0.00049 2.10433 A68 2.09661 -0.00008 -0.00047 0.00000 -0.00047 2.09614 A69 2.08259 0.00005 0.00005 0.00000 0.00005 2.08264 A70 2.10125 -0.00021 -0.00095 0.00000 -0.00095 2.10031 A71 2.08624 0.00005 0.00112 0.00000 0.00112 2.08736 A72 2.09568 0.00017 -0.00016 0.00000 -0.00016 2.09552 A73 2.08384 0.00017 0.00094 0.00000 0.00094 2.08478 A74 2.10043 -0.00012 -0.00096 0.00000 -0.00096 2.09947 A75 2.09890 -0.00006 0.00002 0.00000 0.00002 2.09893 A76 2.09674 -0.00010 -0.00052 0.00000 -0.00052 2.09623 A77 2.09652 0.00003 0.00037 0.00000 0.00037 2.09689 A78 2.08988 0.00008 0.00015 0.00000 0.00015 2.09003 A79 2.10805 -0.00013 0.00014 0.00000 0.00014 2.10819 A80 2.08884 -0.00007 -0.00077 0.00000 -0.00077 2.08807 A81 2.08628 0.00019 0.00063 0.00000 0.00063 2.08691 A82 2.08175 0.00019 0.00189 0.00000 0.00190 2.08365 A83 2.13215 -0.00048 -0.00276 0.00000 -0.00276 2.12939 A84 2.06927 0.00030 0.00087 0.00000 0.00087 2.07015 A85 2.08128 0.00051 -0.00488 0.00000 -0.00488 2.07640 A86 2.10898 -0.00041 0.00590 0.00000 0.00590 2.11488 A87 2.08883 -0.00010 -0.00152 0.00000 -0.00152 2.08731 A88 2.09642 -0.00004 0.00098 0.00000 0.00098 2.09740 A89 2.09288 0.00008 -0.00247 0.00000 -0.00247 2.09041 A90 2.09389 -0.00004 0.00148 0.00000 0.00148 2.09537 A91 2.09698 0.00001 -0.00043 0.00000 -0.00043 2.09655 A92 2.08894 -0.00000 0.00073 0.00000 0.00073 2.08967 A93 2.09726 -0.00001 -0.00030 0.00000 -0.00030 2.09695 A94 2.09152 -0.00005 0.00016 0.00000 0.00016 2.09167 A95 2.09599 0.00004 -0.00007 0.00000 -0.00007 2.09592 A96 2.09566 0.00001 -0.00008 0.00000 -0.00008 2.09558 A97 2.09769 -0.00006 -0.00041 0.00000 -0.00041 2.09728 A98 2.09708 0.00003 0.00017 0.00000 0.00017 2.09725 A99 2.08841 0.00002 0.00025 0.00000 0.00025 2.08866 A100 2.09476 0.00023 0.00115 0.00000 0.00115 2.09591 A101 2.10086 -0.00044 -0.00036 0.00000 -0.00036 2.10050 A102 2.08740 0.00021 -0.00082 0.00000 -0.00082 2.08659 D1 -1.03387 -0.00003 0.00091 0.00000 0.00091 -1.03295 D2 1.05867 -0.00003 0.00137 0.00000 0.00137 1.06004 D3 -3.11565 -0.00001 0.00193 0.00000 0.00193 -3.11373 D4 1.08033 -0.00005 0.00014 0.00000 0.00014 1.08046 D5 -3.11032 -0.00004 0.00059 0.00000 0.00059 -3.10973 D6 -1.00146 -0.00002 0.00115 0.00000 0.00115 -1.00031 D7 3.11232 0.00004 0.00052 0.00000 0.00052 3.11284 D8 -1.07833 0.00005 0.00097 0.00000 0.00097 -1.07736 D9 1.03053 0.00007 0.00153 0.00000 0.00153 1.03206 D10 3.11192 0.00000 -0.00062 0.00000 -0.00062 3.11129 D11 -1.06045 -0.00006 -0.00062 0.00000 -0.00062 -1.06107 D12 1.03408 -0.00006 -0.00099 0.00000 -0.00099 1.03310 D13 0.99620 0.00011 0.00085 0.00000 0.00085 0.99706 D14 3.10702 0.00004 0.00086 0.00000 0.00086 3.10788 D15 -1.08163 0.00005 0.00049 0.00000 0.00049 -1.08114 D16 -1.03674 0.00015 0.00084 0.00000 0.00084 -1.03590 D17 1.07409 0.00008 0.00084 0.00000 0.00084 1.07492 D18 -3.11457 0.00009 0.00047 0.00000 0.00047 -3.11410 D19 3.13516 0.00005 0.00092 0.00000 0.00092 3.13608 D20 -1.05924 0.00002 0.00014 0.00000 0.00014 -1.05910 D21 1.02576 0.00004 0.00068 0.00000 0.00068 1.02644 D22 -1.02333 0.00008 0.00012 0.00000 0.00012 -1.02321 D23 1.06546 0.00005 -0.00066 0.00000 -0.00066 1.06479 D24 -3.13273 0.00007 -0.00012 0.00000 -0.00012 -3.13285 D25 1.05774 -0.00012 -0.00025 0.00000 -0.00025 1.05750 D26 -3.13666 -0.00015 -0.00103 0.00000 -0.00103 -3.13768 D27 -1.05166 -0.00012 -0.00049 0.00000 -0.00049 -1.05214 D28 1.08138 0.00011 -0.00799 0.00000 -0.00799 1.07339 D29 -1.88773 -0.00025 -0.04942 0.00000 -0.04941 -1.93714 D30 -1.05756 0.00002 -0.00860 0.00000 -0.00860 -1.06616 D31 2.25651 -0.00034 -0.05002 0.00000 -0.05002 2.20649 D32 -3.12927 0.00007 -0.00852 0.00000 -0.00852 -3.13779 D33 0.18480 -0.00029 -0.04994 0.00000 -0.04994 0.13486 D34 -3.08146 -0.00046 -0.01216 0.00000 -0.01217 -3.09363 D35 0.04473 -0.00021 -0.01099 0.00000 -0.01099 0.03374 D36 -0.10840 -0.00009 0.02848 0.00000 0.02848 -0.07992 D37 3.01780 0.00016 0.02965 0.00000 0.02966 3.04745 D38 1.43857 0.00020 -0.02316 0.00000 -0.02315 1.41542 D39 -0.89593 -0.00000 -0.02271 0.00000 -0.02271 -0.91863 D40 -2.86221 0.00046 -0.02242 0.00000 -0.02242 -2.88463 D41 -1.68876 -0.00004 -0.02424 0.00000 -0.02424 -1.71300 D42 2.25992 -0.00025 -0.02379 0.00000 -0.02379 2.23613 D43 0.29364 0.00022 -0.02350 0.00000 -0.02350 0.27014 D44 0.06258 0.00036 -0.00661 0.00000 -0.00661 0.05597 D45 3.12494 0.00043 -0.00822 0.00000 -0.00822 3.11672 D46 2.42770 -0.00053 -0.01112 0.00000 -0.01112 2.41658 D47 -0.79313 -0.00046 -0.01274 0.00000 -0.01274 -0.80587 D48 -1.87146 0.00001 -0.01005 0.00000 -0.01005 -1.88150 D49 1.19090 0.00008 -0.01166 0.00000 -0.01166 1.17924 D50 -1.86667 0.00075 0.06132 0.00000 0.06133 -1.80534 D51 1.34921 0.00035 0.02396 0.00000 0.02395 1.37316 D52 2.07635 0.00069 0.06215 0.00000 0.06216 2.13851 D53 -0.99096 0.00029 0.02479 0.00000 0.02479 -0.96617 D54 0.07259 0.00023 0.06225 0.00000 0.06226 0.13485 D55 -2.99472 -0.00017 0.02489 0.00000 0.02488 -2.96984 D56 3.07803 0.00005 -0.00268 0.00000 -0.00268 3.07536 D57 -0.06797 0.00006 -0.00276 0.00000 -0.00276 -0.07073 D58 0.01542 -0.00005 -0.00113 0.00000 -0.00113 0.01428 D59 -3.13059 -0.00004 -0.00122 0.00000 -0.00122 -3.13181 D60 -3.08333 0.00000 0.00150 0.00000 0.00150 -3.08183 D61 0.05694 0.00003 0.00215 0.00000 0.00215 0.05910 D62 -0.01782 0.00002 -0.00009 0.00000 -0.00009 -0.01791 D63 3.12245 0.00005 0.00056 0.00000 0.00056 3.12302 D64 -0.00322 0.00004 0.00123 0.00000 0.00123 -0.00198 D65 3.13448 0.00003 0.00117 0.00000 0.00117 3.13565 D66 -3.14047 0.00003 0.00132 0.00000 0.00132 -3.13915 D67 -0.00277 0.00002 0.00126 0.00000 0.00126 -0.00151 D68 -0.00692 0.00001 -0.00009 0.00000 -0.00009 -0.00701 D69 3.13883 -0.00003 -0.00083 0.00000 -0.00083 3.13799 D70 3.13859 0.00002 -0.00002 0.00000 -0.00002 3.13856 D71 0.00115 -0.00002 -0.00077 0.00000 -0.00077 0.00038 D72 0.00456 -0.00004 -0.00113 0.00000 -0.00113 0.00343 D73 -3.13328 -0.00001 0.00019 0.00000 0.00019 -3.13309 D74 -3.14119 -0.00000 -0.00038 0.00000 -0.00038 -3.14157 D75 0.00415 0.00003 0.00094 0.00000 0.00094 0.00509 D76 0.00798 0.00002 0.00123 0.00000 0.00123 0.00920 D77 -3.13231 -0.00001 0.00058 0.00000 0.00058 -3.13173 D78 -3.13735 -0.00001 -0.00009 0.00000 -0.00009 -3.13744 D79 0.00556 -0.00004 -0.00074 0.00000 -0.00074 0.00482 D80 1.77307 -0.00145 0.10592 0.00000 0.10593 1.87900 D81 -2.34828 -0.00098 0.11078 0.00000 0.11079 -2.23749 D82 -0.35813 -0.00048 0.11353 0.00000 0.11355 -0.24459 D83 -1.44346 -0.00115 0.14349 0.00000 0.14348 -1.29998 D84 0.71838 -0.00068 0.14835 0.00000 0.14834 0.86671 D85 2.70852 -0.00018 0.15110 0.00000 0.15110 2.85962 D86 2.99115 -0.00057 -0.03421 0.00000 -0.03421 2.95694 D87 -0.15675 0.00019 -0.02469 0.00000 -0.02468 -0.18144 D88 -0.07310 -0.00085 -0.07307 0.00000 -0.07307 -0.14617 D89 3.06218 -0.00010 -0.06354 0.00000 -0.06354 2.99864 D90 -0.14074 -0.00005 -0.25068 0.00000 -0.25068 -0.39142 D91 3.02615 -0.00009 -0.23747 0.00000 -0.23747 2.78868 D92 -2.30485 -0.00009 -0.25858 0.00000 -0.25858 -2.56344 D93 0.86204 -0.00013 -0.24537 0.00000 -0.24538 0.61667 D94 1.97459 -0.00055 -0.26282 0.00000 -0.26282 1.71177 D95 -1.14170 -0.00058 -0.24961 0.00000 -0.24961 -1.39131 D96 -3.10810 -0.00025 0.00906 0.00000 0.00908 -3.09901 D97 0.05261 -0.00065 0.00353 0.00000 0.00354 0.05615 D98 0.00788 -0.00020 -0.00404 0.00000 -0.00404 0.00384 D99 -3.11459 -0.00060 -0.00958 0.00000 -0.00958 -3.12417 D100 3.11001 0.00021 -0.01156 0.00000 -0.01153 3.09848 D101 -0.03660 0.00021 -0.01234 0.00000 -0.01232 -0.04892 D102 -0.00759 0.00021 0.00128 0.00000 0.00128 -0.00632 D103 3.12898 0.00021 0.00050 0.00000 0.00049 3.12947 D104 -0.00348 0.00011 0.00396 0.00000 0.00397 0.00049 D105 -3.14035 -0.00006 0.00101 0.00000 0.00101 -3.13934 D106 3.11915 0.00050 0.00945 0.00000 0.00946 3.12861 D107 -0.01772 0.00033 0.00649 0.00000 0.00650 -0.01122 D108 -0.00139 -0.00001 -0.00103 0.00000 -0.00104 -0.00243 D109 -3.13858 -0.00010 -0.00089 0.00000 -0.00089 -3.13947 D110 3.13545 0.00016 0.00194 0.00000 0.00194 3.13739 D111 -0.00174 0.00007 0.00209 0.00000 0.00209 0.00035 D112 0.00170 0.00002 -0.00172 0.00000 -0.00172 -0.00002 D113 -3.13028 -0.00016 -0.00178 0.00000 -0.00178 -3.13207 D114 3.13889 0.00011 -0.00187 0.00000 -0.00187 3.13702 D115 0.00691 -0.00007 -0.00194 0.00000 -0.00193 0.00498 D116 0.00285 -0.00013 0.00160 0.00000 0.00160 0.00445 D117 -3.13374 -0.00012 0.00239 0.00000 0.00239 -3.13134 D118 3.13486 0.00005 0.00167 0.00000 0.00167 3.13653 D119 -0.00172 0.00006 0.00245 0.00000 0.00246 0.00074 D120 1.87607 0.00056 0.13914 0.00000 0.13914 2.01522 D121 -1.36287 0.00048 0.13322 0.00000 0.13322 -1.22965 D122 -1.25944 -0.00016 0.12995 0.00000 0.12995 -1.12948 D123 1.78481 -0.00025 0.12403 0.00000 0.12403 1.90884 D124 3.06356 -0.00014 -0.00161 0.00000 -0.00161 3.06195 D125 -0.08040 -0.00005 -0.00298 0.00000 -0.00298 -0.08337 D126 0.01818 -0.00003 0.00379 0.00000 0.00379 0.02196 D127 -3.12578 0.00006 0.00242 0.00000 0.00242 -3.12336 D128 -3.05151 0.00006 0.00635 0.00000 0.00634 -3.04517 D129 0.07121 0.00023 0.00464 0.00000 0.00463 0.07585 D130 -0.00768 0.00001 0.00020 0.00000 0.00020 -0.00748 D131 3.11504 0.00018 -0.00151 0.00000 -0.00151 3.11353 D132 -0.01389 0.00002 -0.00502 0.00000 -0.00502 -0.01892 D133 3.13122 0.00005 -0.00297 0.00000 -0.00297 3.12825 D134 3.13007 -0.00007 -0.00365 0.00000 -0.00365 3.12642 D135 -0.00801 -0.00004 -0.00159 0.00000 -0.00159 -0.00960 D136 -0.00096 0.00002 0.00224 0.00000 0.00224 0.00127 D137 -3.13764 0.00000 0.00288 0.00000 0.00288 -3.13476 D138 3.13709 -0.00001 0.00018 0.00000 0.00018 3.13727 D139 0.00042 -0.00003 0.00082 0.00000 0.00082 0.00124 D140 0.01148 -0.00004 0.00175 0.00000 0.00175 0.01322 D141 -3.12847 -0.00006 0.00158 0.00000 0.00158 -3.12690 D142 -3.13503 -0.00003 0.00110 0.00000 0.00110 -3.13393 D143 0.00820 -0.00004 0.00093 0.00000 0.00093 0.00914 D144 -0.00713 0.00003 -0.00296 0.00000 -0.00296 -0.01009 D145 -3.13000 -0.00013 -0.00126 0.00000 -0.00127 -3.13127 D146 3.13283 0.00005 -0.00279 0.00000 -0.00279 3.13004 D147 0.00996 -0.00012 -0.00110 0.00000 -0.00110 0.00886 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.765547 0.001800 NO RMS Displacement 0.149864 0.001200 NO Predicted change in Energy=-6.877916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285111 2.712318 1.222659 2 6 0 -3.801585 2.815826 0.994827 3 1 0 -4.188186 3.714070 1.481201 4 1 0 -4.033882 2.871811 -0.068064 5 1 0 -4.315026 1.951394 1.421708 6 6 0 -1.567389 3.946798 0.657421 7 1 0 -0.493371 3.888479 0.846046 8 1 0 -1.729520 4.038811 -0.415386 9 1 0 -1.948304 4.846843 1.144871 10 6 0 -1.994583 2.589480 2.723686 11 1 0 -0.921183 2.508776 2.910343 12 1 0 -2.365451 3.472144 3.246419 13 1 0 -2.487723 1.711985 3.149198 14 7 0 -1.753847 1.472736 0.598901 15 6 0 -1.785838 1.152801 -0.703459 16 6 0 -1.219911 -0.238587 -1.102842 17 6 0 -2.206699 -1.389135 -0.884328 18 6 0 -3.509724 -1.180512 -0.435835 19 6 0 -4.402606 -2.244434 -0.324044 20 6 0 -4.005734 -3.532787 -0.661609 21 6 0 -2.708836 -3.749591 -1.121051 22 6 0 -1.821730 -2.686184 -1.235620 23 1 0 -0.819334 -2.869896 -1.603317 24 1 0 -2.388152 -4.747601 -1.395361 25 1 0 -4.698987 -4.360371 -0.571487 26 1 0 -5.409283 -2.060585 0.032072 27 1 0 -3.843139 -0.187598 -0.164399 28 7 0 0.153773 -0.552392 -0.624099 29 6 0 1.255527 -0.465825 -1.602602 30 6 0 2.206158 0.709124 -1.449005 31 6 0 1.860540 1.885669 -0.787848 32 6 0 2.756499 2.950591 -0.721456 33 6 0 4.009669 2.852332 -1.316230 34 6 0 4.363864 1.678505 -1.977216 35 6 0 3.469248 0.616240 -2.039598 36 1 0 3.757715 -0.297505 -2.548393 37 1 0 5.340756 1.586481 -2.437013 38 1 0 4.706485 3.680135 -1.262444 39 1 0 2.472080 3.857667 -0.201331 40 1 0 0.894242 1.975292 -0.308828 41 1 0 1.830349 -1.389838 -1.586182 42 1 0 0.793784 -0.418476 -2.589227 43 6 0 0.365599 -0.946351 0.660606 44 6 0 1.714350 -1.485141 1.054899 45 6 0 2.480722 -0.776663 1.981259 46 6 0 3.687131 -1.298287 2.434868 47 6 0 4.124949 -2.540509 1.983714 48 6 0 3.352759 -3.259185 1.075787 49 6 0 2.153462 -2.732155 0.606823 50 1 0 1.555338 -3.304430 -0.092531 51 1 0 3.681798 -4.232222 0.731784 52 1 0 5.061892 -2.949196 2.342356 53 1 0 4.282283 -0.736559 3.144556 54 1 0 2.134365 0.183429 2.343683 55 8 0 -0.519416 -0.879470 1.520590 56 1 0 -1.112362 -0.133662 -2.180922 57 8 0 -2.240289 1.869273 -1.597072 58 1 0 -1.423418 0.733760 1.216048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1854750 0.1345168 0.1020407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9349889653 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.75D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001128 0.000008 0.000830 Ang= -0.16 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 0.005854 0.000094 -0.001429 Ang= 0.69 deg. 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. Inv3: Mode=1 IEnd= 46193328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2588 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-11 for 3146 3083. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1267.99649437 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000006013 -0.000016086 -0.000067202 2 6 -0.000031246 0.000093963 -0.000024575 3 1 0.000023742 -0.000001467 -0.000018629 4 1 -0.000018372 0.000002328 0.000018582 5 1 -0.000014309 -0.000009633 0.000000593 6 6 0.000030137 -0.000012572 -0.000014756 7 1 -0.000043143 0.000001397 -0.000051281 8 1 -0.000019364 0.000027187 0.000041716 9 1 -0.000006793 0.000017884 0.000009331 10 6 0.000048078 -0.000048435 0.000051531 11 1 0.000013181 -0.000005117 -0.000013296 12 1 0.000018266 0.000008086 -0.000014664 13 1 -0.000006324 -0.000011209 -0.000003629 14 7 -0.000080571 -0.000022310 0.000199065 15 6 0.000169719 0.000014018 -0.000194241 16 6 -0.000065925 -0.000000600 -0.000026780 17 6 -0.000089849 0.000079517 -0.000097873 18 6 0.000015987 -0.000131286 0.000039438 19 6 0.000099049 0.000054196 0.000034079 20 6 -0.000099078 -0.000005300 -0.000055872 21 6 -0.000002923 -0.000092192 0.000039503 22 6 0.000167652 0.000117465 -0.000006617 23 1 -0.000149912 -0.000085350 -0.000094187 24 1 -0.000007946 0.000016219 -0.000009243 25 1 0.000007057 -0.000017009 -0.000000740 26 1 -0.000005498 -0.000002798 0.000012355 27 1 0.000017839 0.000014732 0.000012890 28 7 -0.000011537 -0.000121712 0.000111362 29 6 0.000100867 0.000097837 -0.000121303 30 6 -0.000058524 0.000024641 0.000187652 31 6 -0.000007142 -0.000128074 -0.000100538 32 6 0.000082540 -0.000049206 -0.000040838 33 6 -0.000041037 0.000124587 0.000126123 34 6 -0.000006727 -0.000043252 -0.000118448 35 6 0.000018696 0.000021690 -0.000007469 36 1 0.000010129 -0.000004804 0.000087806 37 1 -0.000016892 0.000042179 0.000032165 38 1 0.000013372 -0.000018073 -0.000022566 39 1 0.000028112 -0.000039625 0.000014213 40 1 -0.000070943 0.000084909 0.000204210 41 1 0.000046228 0.000084329 -0.000160214 42 1 -0.000018296 -0.000120385 -0.000025861 43 6 0.000124689 0.000246246 -0.000362252 44 6 -0.000456079 -0.000048779 0.000241493 45 6 0.000089294 0.000067522 -0.000050625 46 6 0.000035269 0.000005107 0.000041208 47 6 -0.000032830 -0.000010623 -0.000037435 48 6 0.000010326 -0.000015600 -0.000022630 49 6 -0.000000724 -0.000102234 -0.000042660 50 1 0.000067970 0.000080813 0.000122715 51 1 -0.000009960 -0.000000338 0.000005801 52 1 -0.000005609 -0.000001875 -0.000006200 53 1 0.000010655 -0.000009306 -0.000000108 54 1 -0.000001322 -0.000028987 -0.000003717 55 8 0.000091830 -0.000254210 0.000233213 56 1 0.000032602 0.000014095 -0.000060951 57 8 -0.000012027 0.000028618 0.000131782 58 1 0.000023628 0.000088884 -0.000121429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456079 RMS 0.000087558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536293 RMS 0.000097215 Search for a local minimum. Step number 35 out of a maximum of 319 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 26 27 28 29 32 34 35 ITU= 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 ITU= 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00010 0.00085 0.00243 0.00342 Eigenvalues --- 0.00379 0.00390 0.00664 0.00860 0.01169 Eigenvalues --- 0.01313 0.01570 0.01788 0.01833 0.01940 Eigenvalues --- 0.02038 0.02215 0.02228 0.02264 0.02272 Eigenvalues --- 0.02274 0.02280 0.02289 0.02292 0.02293 Eigenvalues --- 0.02296 0.02299 0.02300 0.02301 0.02303 Eigenvalues --- 0.02304 0.02307 0.02309 0.02310 0.02314 Eigenvalues --- 0.02323 0.02332 0.02422 0.02576 0.03076 Eigenvalues --- 0.03893 0.04264 0.04894 0.05179 0.05463 Eigenvalues --- 0.05509 0.05531 0.05590 0.05678 0.05693 Eigenvalues --- 0.05726 0.05883 0.06111 0.06470 0.06896 Eigenvalues --- 0.07043 0.08372 0.10819 0.14370 0.15112 Eigenvalues --- 0.15304 0.15389 0.15697 0.15846 0.15902 Eigenvalues --- 0.15923 0.15972 0.15990 0.15993 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16021 0.16029 0.16068 0.16113 0.16199 Eigenvalues --- 0.16718 0.20320 0.21728 0.21835 0.21976 Eigenvalues --- 0.22001 0.22003 0.22049 0.22209 0.22490 Eigenvalues --- 0.23079 0.23370 0.23500 0.23731 0.24159 Eigenvalues --- 0.24855 0.25370 0.25551 0.26504 0.27714 Eigenvalues --- 0.29144 0.29335 0.29650 0.30462 0.31186 Eigenvalues --- 0.32454 0.33260 0.33530 0.34434 0.34598 Eigenvalues --- 0.34904 0.35050 0.35053 0.35085 0.35136 Eigenvalues --- 0.35178 0.35205 0.35248 0.35275 0.35339 Eigenvalues --- 0.35791 0.35876 0.35923 0.35950 0.35962 Eigenvalues --- 0.35970 0.35987 0.36004 0.36006 0.36011 Eigenvalues --- 0.36019 0.36033 0.36047 0.36246 0.36375 Eigenvalues --- 0.37845 0.40292 0.41377 0.43371 0.43498 Eigenvalues --- 0.43518 0.43648 0.44050 0.44551 0.44786 Eigenvalues --- 0.47021 0.47087 0.47632 0.47885 0.48034 Eigenvalues --- 0.48073 0.48338 0.48418 0.48500 0.48586 Eigenvalues --- 0.48993 0.50544 0.53597 0.59009 0.64390 Eigenvalues --- 0.94038 0.96564 2.48746 Eigenvalue 1 is 3.59D-06 Eigenvector: D31 D33 D29 D122 D120 1 -0.24230 -0.23926 -0.22490 0.21356 0.20742 D123 D38 D40 D121 D41 1 0.20615 -0.20358 -0.20314 0.20001 -0.19913 Eigenvalue 2 is 9.67D-05 Eigenvector: D92 D94 D90 D93 D95 1 -0.28413 -0.28206 -0.27283 -0.25569 -0.25362 D91 D120 D85 D84 D83 1 -0.24438 0.23694 0.22744 0.22425 0.22412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 RFO step: Lambda=-7.37504279D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87557 0.12443 Iteration 1 RMS(Cart)= 0.08386506 RMS(Int)= 0.00139525 Iteration 2 RMS(Cart)= 0.00340021 RMS(Int)= 0.00015732 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00015730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90448 -0.00005 0.00002 0.00359 0.00361 2.90809 R2 2.90217 0.00001 -0.00002 -0.00115 -0.00116 2.90100 R3 2.89848 0.00007 0.00003 -0.00800 -0.00797 2.89052 R4 2.80793 -0.00005 0.00002 0.01047 0.01049 2.81842 R5 2.06392 0.00001 -0.00002 0.00209 0.00207 2.06600 R6 2.05870 0.00002 0.00004 -0.00173 -0.00170 2.05701 R7 2.06412 0.00002 -0.00001 0.00074 0.00072 2.06485 R8 2.06361 0.00004 -0.00002 -0.00067 -0.00069 2.06292 R9 2.05769 0.00005 -0.00006 -0.00075 -0.00081 2.05689 R10 2.06386 -0.00000 -0.00002 0.00325 0.00323 2.06709 R11 2.06451 0.00001 -0.00002 0.00127 0.00125 2.06576 R12 2.06135 0.00001 -0.00001 0.00047 0.00046 2.06181 R13 2.06512 0.00001 0.00000 0.00066 0.00066 2.06579 R14 2.53500 -0.00010 0.00009 0.00428 0.00437 2.53936 R15 1.92357 0.00002 -0.00004 0.00925 0.00922 1.93279 R16 2.93714 0.00005 0.00011 0.00360 0.00371 2.94085 R17 2.32859 0.00012 -0.00014 0.00269 0.00255 2.33114 R18 2.89397 0.00003 0.00016 -0.00147 -0.00131 2.89266 R19 2.81225 -0.00029 0.00018 0.01372 0.01391 2.82616 R20 2.05697 -0.00002 -0.00001 -0.00557 -0.00558 2.05139 R21 2.63381 0.00011 -0.00004 0.00215 0.00211 2.63592 R22 2.64153 0.00007 -0.00001 -0.00462 -0.00462 2.63691 R23 2.63321 -0.00004 0.00002 0.00103 0.00105 2.63427 R24 2.04468 0.00002 -0.00000 0.00163 0.00163 2.04631 R25 2.62618 0.00007 -0.00003 0.00169 0.00166 2.62784 R26 2.04756 0.00001 -0.00001 0.00038 0.00038 2.04793 R27 2.63211 -0.00002 0.00001 0.00269 0.00270 2.63481 R28 2.04721 0.00001 -0.00000 0.00027 0.00027 2.04748 R29 2.62592 0.00009 -0.00005 -0.00095 -0.00099 2.62492 R30 2.04764 0.00001 -0.00001 0.00047 0.00046 2.04810 R31 2.04732 0.00007 0.00001 -0.00484 -0.00483 2.04249 R32 2.78939 0.00001 -0.00104 0.00440 0.00336 2.79275 R33 2.57068 -0.00005 -0.00015 0.00170 0.00155 2.57223 R34 2.87077 -0.00014 0.00044 0.00376 0.00420 2.87497 R35 2.05667 0.00007 -0.00006 -0.00728 -0.00734 2.04933 R36 2.06047 -0.00006 0.00014 -0.00113 -0.00100 2.05948 R37 2.63265 -0.00002 -0.00044 0.00199 0.00155 2.63420 R38 2.64077 -0.00005 0.00034 0.00090 0.00124 2.64201 R39 2.63290 0.00001 0.00036 0.00236 0.00272 2.63563 R40 2.04512 0.00006 -0.00010 -0.00563 -0.00573 2.03939 R41 2.62791 0.00007 -0.00035 -0.00125 -0.00160 2.62631 R42 2.04773 0.00003 -0.00000 0.00038 0.00038 2.04810 R43 2.63224 0.00009 0.00025 -0.00088 -0.00063 2.63160 R44 2.04728 0.00001 -0.00001 0.00073 0.00072 2.04800 R45 2.62708 0.00004 -0.00032 0.00110 0.00077 2.62786 R46 2.04772 0.00001 0.00000 0.00035 0.00035 2.04806 R47 2.05017 -0.00004 0.00009 0.00443 0.00452 2.05469 R48 2.84395 -0.00023 0.00050 -0.00100 -0.00050 2.84346 R49 2.33540 0.00034 -0.00016 0.00787 0.00771 2.34311 R50 2.63711 0.00008 -0.00021 -0.00258 -0.00279 2.63432 R51 2.63794 -0.00011 0.00005 0.00862 0.00867 2.64661 R52 2.62752 0.00001 0.00017 0.00145 0.00162 2.62914 R53 2.04675 -0.00001 0.00003 0.00138 0.00140 2.04815 R54 2.63096 0.00009 -0.00013 -0.00194 -0.00207 2.62889 R55 2.04702 0.00001 -0.00001 -0.00006 -0.00007 2.04695 R56 2.63012 0.00003 0.00005 0.00247 0.00252 2.63264 R57 2.04712 0.00001 -0.00001 0.00082 0.00081 2.04793 R58 2.62937 0.00001 -0.00000 -0.00151 -0.00152 2.62785 R59 2.04702 0.00001 -0.00000 -0.00021 -0.00021 2.04682 R60 2.04784 0.00000 0.00010 -0.00513 -0.00503 2.04281 A1 1.93094 0.00002 0.00001 -0.00184 -0.00188 1.92906 A2 1.91489 -0.00002 0.00015 -0.00564 -0.00550 1.90940 A3 1.92487 0.00001 -0.00017 0.00453 0.00432 1.92919 A4 1.91350 0.00001 -0.00000 -0.00116 -0.00116 1.91234 A5 1.92728 -0.00007 0.00005 0.00967 0.00971 1.93699 A6 1.85072 0.00005 -0.00003 -0.00579 -0.00581 1.84491 A7 1.91625 -0.00004 0.00011 -0.00007 0.00004 1.91629 A8 1.93742 0.00002 -0.00008 0.00107 0.00099 1.93841 A9 1.93110 -0.00000 -0.00001 -0.00076 -0.00077 1.93033 A10 1.89308 0.00001 -0.00006 0.00041 0.00034 1.89343 A11 1.88645 0.00001 0.00005 -0.00175 -0.00171 1.88475 A12 1.89836 -0.00001 -0.00001 0.00107 0.00105 1.89941 A13 1.93172 -0.00005 0.00011 0.00604 0.00614 1.93786 A14 1.94009 -0.00001 0.00006 -0.00214 -0.00208 1.93801 A15 1.91258 0.00003 -0.00014 0.00176 0.00162 1.91420 A16 1.89773 0.00002 -0.00009 -0.00018 -0.00027 1.89745 A17 1.88593 0.00002 -0.00002 -0.00456 -0.00458 1.88135 A18 1.89459 -0.00002 0.00008 -0.00114 -0.00106 1.89353 A19 1.93823 0.00002 -0.00001 -0.00015 -0.00017 1.93806 A20 1.91746 0.00001 0.00000 -0.00415 -0.00415 1.91332 A21 1.93894 -0.00000 0.00001 0.00040 0.00041 1.93934 A22 1.88804 -0.00002 0.00008 0.00008 0.00016 1.88820 A23 1.89392 -0.00001 -0.00002 0.00211 0.00209 1.89601 A24 1.88570 0.00000 -0.00006 0.00183 0.00177 1.88747 A25 2.21178 -0.00008 -0.00033 0.00002 -0.00093 2.21085 A26 2.05690 0.00007 -0.00032 0.00918 0.00825 2.06515 A27 2.00779 0.00002 0.00003 -0.00144 -0.00203 2.00575 A28 2.04237 0.00005 0.00046 0.00200 0.00245 2.04482 A29 2.18240 -0.00004 -0.00015 -0.00261 -0.00277 2.17963 A30 2.05833 -0.00001 -0.00030 0.00058 0.00027 2.05860 A31 1.98371 0.00023 -0.00022 -0.01989 -0.02011 1.96359 A32 2.02885 -0.00027 0.00075 0.02195 0.02272 2.05157 A33 1.77643 -0.00004 -0.00036 -0.00400 -0.00437 1.77206 A34 1.97193 0.00001 -0.00033 -0.00055 -0.00081 1.97112 A35 1.85189 0.00003 0.00017 0.00662 0.00674 1.85863 A36 1.82114 0.00004 -0.00006 -0.00419 -0.00424 1.81690 A37 2.13634 -0.00016 0.00013 -0.01280 -0.01268 2.12366 A38 2.07579 0.00019 -0.00015 0.01096 0.01080 2.08659 A39 2.06831 -0.00003 0.00003 0.00135 0.00138 2.06968 A40 2.10667 0.00004 -0.00005 -0.00171 -0.00175 2.10492 A41 2.10154 -0.00003 0.00008 0.00353 0.00360 2.10514 A42 2.07497 -0.00001 -0.00003 -0.00183 -0.00186 2.07310 A43 2.10059 -0.00001 0.00001 0.00036 0.00037 2.10096 A44 2.08535 0.00001 -0.00000 -0.00172 -0.00173 2.08362 A45 2.09724 -0.00000 -0.00000 0.00136 0.00136 2.09859 A46 2.08326 -0.00001 0.00003 -0.00080 -0.00078 2.08249 A47 2.10047 -0.00000 -0.00000 0.00053 0.00052 2.10099 A48 2.09945 0.00001 -0.00002 0.00028 0.00026 2.09971 A49 2.09728 0.00005 -0.00004 -0.00071 -0.00075 2.09654 A50 2.09721 -0.00001 -0.00000 0.00108 0.00108 2.09829 A51 2.08868 -0.00004 0.00004 -0.00038 -0.00034 2.08834 A52 2.11012 -0.00005 0.00001 0.00155 0.00156 2.11169 A53 2.09145 0.00021 -0.00014 -0.00331 -0.00345 2.08800 A54 2.08161 -0.00016 0.00013 0.00176 0.00188 2.08349 A55 2.05258 -0.00022 -0.00019 0.03668 0.03596 2.08854 A56 2.10437 -0.00011 0.00040 0.00900 0.00887 2.11324 A57 2.12563 0.00033 -0.00045 -0.04353 -0.04446 2.08117 A58 2.03243 -0.00054 0.00071 0.01316 0.01382 2.04625 A59 1.91180 0.00029 -0.00098 0.00024 -0.00070 1.91110 A60 1.86116 0.00007 0.00086 -0.00288 -0.00217 1.85899 A61 1.90140 0.00021 -0.00024 -0.02250 -0.02269 1.87872 A62 1.89959 0.00005 -0.00015 0.01099 0.01077 1.91036 A63 1.84854 -0.00004 -0.00027 0.00076 0.00053 1.84907 A64 2.14828 -0.00029 0.00150 0.02551 0.02701 2.17530 A65 2.06175 0.00024 -0.00147 -0.02412 -0.02559 2.03616 A66 2.07252 0.00005 0.00001 -0.00129 -0.00128 2.07124 A67 2.10433 0.00002 -0.00006 0.00011 0.00004 2.10437 A68 2.09614 -0.00004 0.00006 0.00324 0.00328 2.09941 A69 2.08264 0.00002 -0.00001 -0.00345 -0.00348 2.07916 A70 2.10031 -0.00005 0.00012 0.00062 0.00074 2.10104 A71 2.08736 -0.00001 -0.00014 0.00065 0.00050 2.08786 A72 2.09552 0.00006 0.00002 -0.00128 -0.00126 2.09425 A73 2.08478 0.00002 -0.00012 -0.00090 -0.00102 2.08376 A74 2.09947 -0.00001 0.00012 0.00061 0.00073 2.10020 A75 2.09893 -0.00000 -0.00000 0.00027 0.00026 2.09918 A76 2.09623 -0.00002 0.00006 0.00171 0.00177 2.09799 A77 2.09689 0.00001 -0.00005 -0.00064 -0.00069 2.09620 A78 2.09003 0.00001 -0.00002 -0.00111 -0.00113 2.08890 A79 2.10819 -0.00002 -0.00002 -0.00028 -0.00030 2.10789 A80 2.08807 -0.00004 0.00010 0.00137 0.00147 2.08954 A81 2.08691 0.00006 -0.00008 -0.00111 -0.00119 2.08572 A82 2.08365 -0.00009 -0.00024 -0.01129 -0.01155 2.07210 A83 2.12939 -0.00007 0.00034 0.00799 0.00831 2.13770 A84 2.07015 0.00016 -0.00011 0.00334 0.00321 2.07335 A85 2.07640 0.00016 0.00061 -0.02610 -0.02549 2.05091 A86 2.11488 -0.00021 -0.00073 0.02853 0.02779 2.14267 A87 2.08731 0.00004 0.00019 -0.00296 -0.00277 2.08454 A88 2.09740 -0.00005 -0.00012 0.00281 0.00269 2.10009 A89 2.09041 0.00003 0.00031 -0.00442 -0.00412 2.08629 A90 2.09537 0.00002 -0.00018 0.00161 0.00143 2.09680 A91 2.09655 0.00000 0.00005 -0.00056 -0.00051 2.09604 A92 2.08967 -0.00001 -0.00009 0.00071 0.00062 2.09029 A93 2.09695 0.00000 0.00004 -0.00016 -0.00012 2.09683 A94 2.09167 -0.00000 -0.00002 0.00054 0.00052 2.09219 A95 2.09592 0.00001 0.00001 -0.00077 -0.00076 2.09515 A96 2.09558 -0.00001 0.00001 0.00024 0.00025 2.09583 A97 2.09728 -0.00003 0.00005 0.00005 0.00010 2.09737 A98 2.09725 0.00002 -0.00002 -0.00016 -0.00018 2.09707 A99 2.08866 0.00000 -0.00003 0.00012 0.00009 2.08874 A100 2.09591 0.00003 -0.00014 0.00008 -0.00006 2.09585 A101 2.10050 -0.00017 0.00004 0.00756 0.00760 2.10810 A102 2.08659 0.00013 0.00010 -0.00764 -0.00753 2.07905 D1 -1.03295 -0.00004 -0.00011 -0.00401 -0.00414 -1.03709 D2 1.06004 -0.00003 -0.00017 -0.00287 -0.00305 1.05699 D3 -3.11373 -0.00003 -0.00024 -0.00133 -0.00158 -3.11530 D4 1.08046 -0.00002 -0.00002 -0.01035 -0.01036 1.07011 D5 -3.10973 -0.00002 -0.00007 -0.00921 -0.00927 -3.11901 D6 -1.00031 -0.00001 -0.00014 -0.00766 -0.00780 -1.00811 D7 3.11284 0.00004 -0.00006 -0.01808 -0.01815 3.09469 D8 -1.07736 0.00004 -0.00012 -0.01694 -0.01706 -1.09442 D9 1.03206 0.00004 -0.00019 -0.01539 -0.01559 1.01647 D10 3.11129 0.00003 0.00008 -0.01087 -0.01079 3.10051 D11 -1.06107 0.00001 0.00008 -0.00845 -0.00837 -1.06944 D12 1.03310 0.00001 0.00012 -0.01007 -0.00995 1.02314 D13 0.99706 0.00004 -0.00011 -0.00188 -0.00198 0.99507 D14 3.10788 0.00002 -0.00011 0.00054 0.00043 3.10831 D15 -1.08114 0.00002 -0.00006 -0.00109 -0.00115 -1.08229 D16 -1.03590 0.00000 -0.00010 0.00021 0.00010 -1.03580 D17 1.07492 -0.00002 -0.00010 0.00263 0.00252 1.07744 D18 -3.11410 -0.00002 -0.00006 0.00100 0.00094 -3.11316 D19 3.13608 0.00000 -0.00011 0.00255 0.00245 3.13853 D20 -1.05910 -0.00000 -0.00002 -0.00013 -0.00014 -1.05924 D21 1.02644 0.00000 -0.00008 -0.00029 -0.00037 1.02607 D22 -1.02321 0.00002 -0.00001 -0.00409 -0.00411 -1.02732 D23 1.06479 0.00001 0.00008 -0.00678 -0.00669 1.05810 D24 -3.13285 0.00002 0.00002 -0.00694 -0.00692 -3.13977 D25 1.05750 -0.00003 0.00003 0.00347 0.00349 1.06099 D26 -3.13768 -0.00003 0.00013 0.00078 0.00090 -3.13678 D27 -1.05214 -0.00002 0.00006 0.00062 0.00067 -1.05147 D28 1.07339 -0.00001 0.00099 -0.01376 -0.01267 1.06072 D29 -1.93714 -0.00010 0.00615 -0.08907 -0.08298 -2.02012 D30 -1.06616 0.00001 0.00107 -0.02104 -0.01992 -1.08609 D31 2.20649 -0.00008 0.00622 -0.09635 -0.09023 2.11626 D32 -3.13779 0.00000 0.00106 -0.02143 -0.02029 3.12510 D33 0.13486 -0.00009 0.00621 -0.09674 -0.09060 0.04427 D34 -3.09363 -0.00014 0.00151 -0.00413 -0.00251 -3.09614 D35 0.03374 -0.00008 0.00137 -0.00730 -0.00583 0.02791 D36 -0.07992 -0.00004 -0.00354 0.07004 0.06640 -0.01352 D37 3.04745 0.00002 -0.00369 0.06687 0.06308 3.11053 D38 1.41542 0.00004 0.00288 -0.02768 -0.02487 1.39055 D39 -0.91863 0.00005 0.00283 -0.02858 -0.02571 -0.94435 D40 -2.88463 0.00015 0.00279 -0.03055 -0.02773 -2.91236 D41 -1.71300 -0.00002 0.00302 -0.02470 -0.02176 -1.73476 D42 2.23613 -0.00000 0.00296 -0.02561 -0.02260 2.21353 D43 0.27014 0.00009 0.00292 -0.02758 -0.02462 0.24552 D44 0.05597 0.00008 0.00082 0.02081 0.02161 0.07758 D45 3.11672 0.00011 0.00102 0.01365 0.01466 3.13137 D46 2.41658 -0.00006 0.00138 0.03262 0.03401 2.45059 D47 -0.80587 -0.00003 0.00158 0.02546 0.02706 -0.77881 D48 -1.88150 0.00001 0.00125 0.03124 0.03250 -1.84900 D49 1.17924 0.00004 0.00145 0.02408 0.02555 1.20479 D50 -1.80534 0.00026 -0.00763 0.07060 0.06371 -1.74163 D51 1.37316 0.00019 -0.00298 0.00685 0.00317 1.37633 D52 2.13851 0.00017 -0.00773 0.07849 0.07145 2.20996 D53 -0.96617 0.00010 -0.00308 0.01473 0.01091 -0.95526 D54 0.13485 0.00011 -0.00775 0.07335 0.06633 0.20118 D55 -2.96984 0.00004 -0.00310 0.00960 0.00579 -2.96405 D56 3.07536 0.00002 0.00033 -0.00958 -0.00920 3.06616 D57 -0.07073 0.00003 0.00034 -0.01128 -0.01091 -0.08164 D58 0.01428 -0.00002 0.00014 -0.00288 -0.00274 0.01154 D59 -3.13181 -0.00001 0.00015 -0.00459 -0.00445 -3.13626 D60 -3.08183 -0.00001 -0.00019 0.01001 0.00987 -3.07196 D61 0.05910 0.00001 -0.00027 0.00799 0.00776 0.06685 D62 -0.01791 0.00001 0.00001 0.00245 0.00246 -0.01546 D63 3.12302 0.00003 -0.00007 0.00042 0.00034 3.12336 D64 -0.00198 0.00002 -0.00015 0.00110 0.00095 -0.00103 D65 3.13565 0.00001 -0.00015 0.00037 0.00023 3.13588 D66 -3.13915 0.00001 -0.00016 0.00276 0.00261 -3.13653 D67 -0.00151 0.00000 -0.00016 0.00204 0.00189 0.00038 D68 -0.00701 -0.00000 0.00001 0.00118 0.00119 -0.00582 D69 3.13799 -0.00001 0.00010 -0.00055 -0.00045 3.13755 D70 3.13856 0.00000 0.00000 0.00192 0.00192 3.14049 D71 0.00038 -0.00001 0.00010 0.00019 0.00029 0.00067 D72 0.00343 -0.00001 0.00014 -0.00159 -0.00145 0.00198 D73 -3.13309 -0.00000 -0.00002 -0.00043 -0.00045 -3.13353 D74 -3.14157 -0.00000 0.00005 0.00014 0.00019 -3.14138 D75 0.00509 0.00000 -0.00012 0.00130 0.00119 0.00628 D76 0.00920 0.00001 -0.00015 -0.00025 -0.00039 0.00881 D77 -3.13173 -0.00001 -0.00007 0.00177 0.00172 -3.13001 D78 -3.13744 0.00000 0.00001 -0.00140 -0.00138 -3.13882 D79 0.00482 -0.00002 0.00009 0.00062 0.00073 0.00554 D80 1.87900 -0.00038 -0.01318 -0.06155 -0.07446 1.80454 D81 -2.23749 -0.00027 -0.01379 -0.08174 -0.09526 -2.33275 D82 -0.24459 -0.00014 -0.01413 -0.08224 -0.09611 -0.34069 D83 -1.29998 -0.00032 -0.01785 0.00424 -0.01388 -1.31386 D84 0.86671 -0.00021 -0.01846 -0.01595 -0.03468 0.83204 D85 2.85962 -0.00008 -0.01880 -0.01646 -0.03553 2.82409 D86 2.95694 -0.00039 0.00426 0.01241 0.01598 2.97292 D87 -0.18144 -0.00006 0.00307 0.00064 0.00300 -0.17844 D88 -0.14617 -0.00045 0.00909 -0.05583 -0.04603 -0.19221 D89 2.99864 -0.00012 0.00791 -0.06761 -0.05902 2.93962 D90 -0.39142 0.00011 0.03119 0.03131 0.06243 -0.32899 D91 2.78868 0.00014 0.02955 0.02849 0.05797 2.84665 D92 -2.56344 -0.00004 0.03218 0.03989 0.07207 -2.49137 D93 0.61667 -0.00001 0.03053 0.03707 0.06760 0.68427 D94 1.71177 -0.00013 0.03270 0.04516 0.07794 1.78971 D95 -1.39131 -0.00010 0.03106 0.04234 0.07348 -1.31783 D96 -3.09901 -0.00000 -0.00113 -0.00079 -0.00198 -3.10099 D97 0.05615 -0.00008 -0.00044 0.00849 0.00802 0.06417 D98 0.00384 -0.00003 0.00050 0.00157 0.00208 0.00593 D99 -3.12417 -0.00011 0.00119 0.01085 0.01208 -3.11210 D100 3.09848 -0.00002 0.00144 -0.00201 -0.00062 3.09786 D101 -0.04892 0.00001 0.00153 -0.00425 -0.00275 -0.05167 D102 -0.00632 0.00001 -0.00016 -0.00535 -0.00549 -0.01181 D103 3.12947 0.00005 -0.00006 -0.00758 -0.00763 3.12185 D104 0.00049 0.00004 -0.00049 0.00230 0.00179 0.00228 D105 -3.13934 -0.00000 -0.00013 0.00759 0.00746 -3.13189 D106 3.12861 0.00012 -0.00118 -0.00686 -0.00803 3.12058 D107 -0.01122 0.00008 -0.00081 -0.00157 -0.00237 -0.01359 D108 -0.00243 -0.00003 0.00013 -0.00243 -0.00230 -0.00472 D109 -3.13947 -0.00001 0.00011 0.00238 0.00250 -3.13698 D110 3.13739 0.00001 -0.00024 -0.00774 -0.00798 3.12941 D111 0.00035 0.00003 -0.00026 -0.00293 -0.00319 -0.00284 D112 -0.00002 0.00002 0.00021 -0.00131 -0.00110 -0.00112 D113 -3.13207 -0.00002 0.00022 0.00366 0.00387 -3.12819 D114 3.13702 -0.00000 0.00023 -0.00613 -0.00589 3.13114 D115 0.00498 -0.00004 0.00024 -0.00115 -0.00091 0.00406 D116 0.00445 -0.00001 -0.00020 0.00527 0.00506 0.00951 D117 -3.13134 -0.00004 -0.00030 0.00749 0.00718 -3.12417 D118 3.13653 0.00003 -0.00021 0.00031 0.00011 3.13664 D119 0.00074 -0.00000 -0.00031 0.00254 0.00223 0.00297 D120 2.01522 0.00019 -0.01731 0.10594 0.08866 2.10387 D121 -1.22965 0.00017 -0.01658 0.09977 0.08318 -1.14646 D122 -1.12948 -0.00012 -0.01617 0.11733 0.10117 -1.02832 D123 1.90884 -0.00015 -0.01543 0.11115 0.09569 2.00453 D124 3.06195 -0.00005 0.00020 -0.00357 -0.00328 3.05867 D125 -0.08337 -0.00002 0.00037 -0.00260 -0.00216 -0.08554 D126 0.02196 -0.00001 -0.00047 0.00058 0.00009 0.02206 D127 -3.12336 0.00002 -0.00030 0.00154 0.00121 -3.12215 D128 -3.04517 0.00002 -0.00079 0.01042 0.00970 -3.03547 D129 0.07585 0.00005 -0.00058 0.01054 0.01002 0.08586 D130 -0.00748 0.00001 -0.00003 0.00287 0.00285 -0.00463 D131 3.11353 0.00003 0.00019 0.00299 0.00317 3.11670 D132 -0.01892 0.00001 0.00063 -0.00383 -0.00319 -0.02210 D133 3.12825 0.00002 0.00037 -0.00169 -0.00131 3.12693 D134 3.12642 -0.00003 0.00045 -0.00478 -0.00430 3.12212 D135 -0.00960 -0.00002 0.00020 -0.00264 -0.00243 -0.01203 D136 0.00127 0.00000 -0.00028 0.00356 0.00328 0.00455 D137 -3.13476 0.00000 -0.00036 0.00352 0.00315 -3.13161 D138 3.13727 -0.00001 -0.00002 0.00142 0.00140 3.13867 D139 0.00124 -0.00001 -0.00010 0.00137 0.00127 0.00251 D140 0.01322 -0.00000 -0.00022 -0.00014 -0.00037 0.01285 D141 -3.12690 -0.00001 -0.00020 -0.00040 -0.00059 -3.12749 D142 -3.13393 -0.00000 -0.00014 -0.00010 -0.00024 -3.13417 D143 0.00914 -0.00001 -0.00012 -0.00035 -0.00046 0.00867 D144 -0.01009 0.00000 0.00037 -0.00307 -0.00269 -0.01278 D145 -3.13127 -0.00002 0.00016 -0.00337 -0.00318 -3.13445 D146 3.13004 0.00000 0.00035 -0.00282 -0.00247 3.12756 D147 0.00886 -0.00002 0.00014 -0.00311 -0.00296 0.00590 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.442603 0.001800 NO RMS Displacement 0.082974 0.001200 NO Predicted change in Energy=-5.053506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358913 2.670176 1.203293 2 6 0 -3.868891 2.776406 0.926034 3 1 0 -4.274590 3.663222 1.420225 4 1 0 -4.065982 2.855691 -0.141554 5 1 0 -4.394120 1.901917 1.317610 6 6 0 -1.627578 3.916771 0.685780 7 1 0 -0.561372 3.868929 0.915153 8 1 0 -1.748850 4.022236 -0.390746 9 1 0 -2.033886 4.809614 1.169790 10 6 0 -2.127480 2.528407 2.708617 11 1 0 -1.061281 2.447552 2.935925 12 1 0 -2.519903 3.406369 3.223989 13 1 0 -2.636819 1.645633 3.103961 14 7 0 -1.800423 1.430457 0.590438 15 6 0 -1.798552 1.111046 -0.714821 16 6 0 -1.208881 -0.274957 -1.106146 17 6 0 -2.197221 -1.419859 -0.870520 18 6 0 -3.504557 -1.183180 -0.445647 19 6 0 -4.412462 -2.233964 -0.324076 20 6 0 -4.026580 -3.535243 -0.626604 21 6 0 -2.723666 -3.777747 -1.059756 22 6 0 -1.823425 -2.727218 -1.183894 23 1 0 -0.819621 -2.927414 -1.531043 24 1 0 -2.409450 -4.785190 -1.306670 25 1 0 -4.731142 -4.352497 -0.528535 26 1 0 -5.421730 -2.028333 0.012883 27 1 0 -3.831226 -0.180736 -0.198711 28 7 0 0.175385 -0.594522 -0.638897 29 6 0 1.314120 -0.444614 -1.568885 30 6 0 2.202565 0.777459 -1.390672 31 6 0 1.835250 1.929690 -0.697442 32 6 0 2.700396 3.021390 -0.627157 33 6 0 3.941547 2.975932 -1.250832 34 6 0 4.317022 1.827262 -1.942835 35 6 0 3.456917 0.736433 -2.006768 36 1 0 3.768319 -0.160677 -2.536326 37 1 0 5.287251 1.774613 -2.422920 38 1 0 4.614936 3.823060 -1.192115 39 1 0 2.402895 3.906165 -0.076421 40 1 0 0.884483 1.979327 -0.189264 41 1 0 1.947560 -1.322873 -1.510034 42 1 0 0.894671 -0.444880 -2.574762 43 6 0 0.409990 -0.996460 0.640235 44 6 0 1.777257 -1.514048 0.996302 45 6 0 2.480605 -0.841318 1.994316 46 6 0 3.706261 -1.326785 2.439006 47 6 0 4.225055 -2.503031 1.907418 48 6 0 3.517476 -3.191609 0.924563 49 6 0 2.302060 -2.698024 0.463148 50 1 0 1.764042 -3.249540 -0.295108 51 1 0 3.910896 -4.114755 0.516897 52 1 0 5.175432 -2.885369 2.261033 53 1 0 4.251503 -0.789369 3.205307 54 1 0 2.067227 0.065264 2.420847 55 8 0 -0.457234 -0.942604 1.524781 56 1 0 -1.107635 -0.171775 -2.182028 57 8 0 -2.243788 1.825402 -1.616592 58 1 0 -1.418062 0.712435 1.210386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1867685 0.1336851 0.1008074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2942.6005349313 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.07D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.00D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.005724 0.000004 -0.008180 Ang= -1.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45302988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1392 950. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3584. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-14 for 3077 3057. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1267.99478430 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001285011 -0.001473647 -0.000385224 2 6 -0.000391094 -0.000004007 -0.000843700 3 1 -0.000579939 0.000253164 -0.000661595 4 1 -0.000363685 0.000270287 0.000356359 5 1 0.000044819 0.000283575 0.000024947 6 6 -0.000010501 0.000628339 0.000304178 7 1 -0.000398107 -0.000262558 -0.000410743 8 1 -0.000186276 0.000552279 0.000233293 9 1 -0.001163931 -0.000248186 -0.000187571 10 6 0.001499083 -0.001228713 -0.000932687 11 1 0.000084691 -0.000337379 0.000255459 12 1 0.000034713 -0.000343272 -0.000428797 13 1 0.000265127 0.000223347 -0.000156321 14 7 -0.001504910 0.000355086 -0.002453523 15 6 0.003526299 0.002954558 -0.002020167 16 6 -0.000508221 0.000428494 -0.004077928 17 6 0.001462010 0.000265744 0.001424594 18 6 -0.000925176 -0.001227892 0.000228938 19 6 0.000005534 0.000227592 -0.000379984 20 6 0.000100963 0.000632900 -0.000732035 21 6 0.000081263 -0.001086182 0.001195962 22 6 -0.000326967 0.000046122 0.000117757 23 1 -0.000755114 0.000743078 -0.001337542 24 1 0.000158516 -0.000069996 0.000131404 25 1 0.000067142 0.000090299 -0.000008764 26 1 -0.000226145 -0.000036487 -0.000087366 27 1 -0.001031457 -0.000105513 -0.000393458 28 7 0.004157975 -0.001625952 -0.002177094 29 6 0.000593534 0.001196499 0.007238300 30 6 -0.001351646 0.001387233 0.000937462 31 6 -0.001403622 0.000264567 -0.001695914 32 6 -0.000136823 -0.000792200 -0.000039770 33 6 0.000190853 0.000245079 0.000134938 34 6 -0.001075921 -0.000242826 -0.000922568 35 6 0.000649595 0.001435717 -0.000759358 36 1 0.001395356 0.000084532 0.000914874 37 1 0.000008416 0.000043561 0.000120397 38 1 -0.000203443 -0.000108271 0.000194314 39 1 -0.000222637 -0.000093571 0.000235419 40 1 -0.000025367 -0.001372299 0.002129983 41 1 -0.001704404 -0.000825387 0.000632893 42 1 0.000238368 0.001296476 0.000813639 43 6 0.001894000 -0.004166683 0.003618516 44 6 -0.000647326 -0.003483188 -0.001530395 45 6 0.000915044 0.000007117 -0.001613653 46 6 0.000335706 0.000110372 0.000335926 47 6 -0.000507315 0.000028110 -0.000382751 48 6 0.001080855 0.000073384 -0.000009254 49 6 0.003269693 -0.001078302 0.000152320 50 1 -0.000916108 -0.000181697 0.001629006 51 1 -0.000055429 -0.000002452 0.000049927 52 1 -0.000110646 0.000030883 0.000270445 53 1 0.000047582 -0.000011316 0.000010379 54 1 -0.000432051 -0.000096730 -0.000488237 55 8 -0.002492738 0.005382672 -0.000725101 56 1 -0.001883327 0.001966569 -0.000086817 57 8 -0.000304310 -0.002494299 -0.001524904 58 1 0.001022506 0.001491366 0.003761589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007238300 RMS 0.001375122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018769507 RMS 0.002010302 Search for a local minimum. Step number 36 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 32 36 35 DE= 1.71D-03 DEPred=-5.05D-05 R=-3.38D+01 Trust test=-3.38D+01 RLast= 4.03D-01 DXMaxT set to 7.09D-02 ITU= -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00021 0.00066 0.00328 0.00355 Eigenvalues --- 0.00380 0.00674 0.00764 0.01063 0.01161 Eigenvalues --- 0.01562 0.01765 0.01803 0.01934 0.01975 Eigenvalues --- 0.02123 0.02205 0.02252 0.02261 0.02271 Eigenvalues --- 0.02276 0.02281 0.02290 0.02292 0.02295 Eigenvalues --- 0.02297 0.02299 0.02300 0.02302 0.02303 Eigenvalues --- 0.02304 0.02307 0.02310 0.02311 0.02315 Eigenvalues --- 0.02323 0.02339 0.02394 0.02824 0.03204 Eigenvalues --- 0.03896 0.04526 0.04974 0.05235 0.05404 Eigenvalues --- 0.05502 0.05521 0.05533 0.05686 0.05699 Eigenvalues --- 0.05717 0.06010 0.06171 0.06489 0.07044 Eigenvalues --- 0.07961 0.09929 0.10918 0.14114 0.15107 Eigenvalues --- 0.15326 0.15412 0.15719 0.15874 0.15917 Eigenvalues --- 0.15941 0.15986 0.15992 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16016 Eigenvalues --- 0.16025 0.16048 0.16079 0.16144 0.16242 Eigenvalues --- 0.16911 0.20445 0.21711 0.21854 0.21990 Eigenvalues --- 0.22001 0.22015 0.22055 0.22190 0.22681 Eigenvalues --- 0.23078 0.23356 0.23537 0.23922 0.24119 Eigenvalues --- 0.25180 0.25496 0.25699 0.27127 0.28126 Eigenvalues --- 0.29304 0.29404 0.29763 0.30518 0.31192 Eigenvalues --- 0.32522 0.33583 0.34054 0.34554 0.34768 Eigenvalues --- 0.34929 0.35047 0.35052 0.35095 0.35136 Eigenvalues --- 0.35181 0.35205 0.35252 0.35310 0.35553 Eigenvalues --- 0.35859 0.35865 0.35928 0.35960 0.35969 Eigenvalues --- 0.35983 0.35989 0.36005 0.36007 0.36011 Eigenvalues --- 0.36017 0.36031 0.36206 0.36254 0.36335 Eigenvalues --- 0.39551 0.41338 0.42455 0.43393 0.43469 Eigenvalues --- 0.43528 0.43783 0.44072 0.44610 0.45003 Eigenvalues --- 0.47037 0.47194 0.47818 0.47920 0.48065 Eigenvalues --- 0.48117 0.48337 0.48414 0.48515 0.48675 Eigenvalues --- 0.50415 0.52487 0.52890 0.59974 0.64850 Eigenvalues --- 0.94195 0.95955 12.29038 RFO step: Lambda=-6.12256307D-05 EMin= 9.88538158D-08 Quartic linear search produced a step of -0.97909. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.13795696 RMS(Int)= 0.00449214 Iteration 2 RMS(Cart)= 0.00923646 RMS(Int)= 0.00012066 Iteration 3 RMS(Cart)= 0.00004395 RMS(Int)= 0.00011925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90809 -0.00115 -0.00354 0.00038 -0.00316 2.90493 R2 2.90100 -0.00019 0.00114 0.00208 0.00322 2.90422 R3 2.89052 0.00279 0.00780 0.00139 0.00920 2.89971 R4 2.81842 -0.00347 -0.01027 -0.00054 -0.01081 2.80761 R5 2.06600 -0.00083 -0.00203 -0.00073 -0.00276 2.06323 R6 2.05701 0.00056 0.00166 0.00046 0.00213 2.05913 R7 2.06485 -0.00027 -0.00071 -0.00027 -0.00098 2.06387 R8 2.06292 0.00026 0.00068 -0.00155 -0.00087 2.06204 R9 2.05689 0.00060 0.00079 -0.00001 0.00078 2.05767 R10 2.06709 -0.00111 -0.00316 -0.00139 -0.00455 2.06254 R11 2.06576 -0.00032 -0.00122 -0.00017 -0.00139 2.06437 R12 2.06181 -0.00013 -0.00045 -0.00068 -0.00113 2.06068 R13 2.06579 -0.00032 -0.00065 -0.00025 -0.00090 2.06488 R14 2.53936 -0.00206 -0.00428 0.00156 -0.00271 2.53665 R15 1.93279 -0.00394 -0.00902 -0.00020 -0.00923 1.92356 R16 2.94085 -0.00242 -0.00363 0.00221 -0.00142 2.93943 R17 2.33114 -0.00279 -0.00250 -0.00192 -0.00441 2.32672 R18 2.89266 0.00118 0.00128 0.00385 0.00513 2.89779 R19 2.82616 -0.00894 -0.01362 0.00604 -0.00758 2.81858 R20 2.05139 0.00256 0.00546 -0.00071 0.00475 2.05615 R21 2.63592 0.00002 -0.00207 -0.00101 -0.00308 2.63284 R22 2.63691 0.00155 0.00452 0.00208 0.00660 2.64351 R23 2.63427 -0.00042 -0.00103 0.00081 -0.00022 2.63405 R24 2.04631 -0.00109 -0.00159 -0.00103 -0.00262 2.04369 R25 2.62784 -0.00075 -0.00163 -0.00133 -0.00296 2.62488 R26 2.04793 -0.00012 -0.00037 -0.00026 -0.00063 2.04730 R27 2.63481 -0.00143 -0.00264 0.00054 -0.00210 2.63271 R28 2.04748 -0.00011 -0.00026 0.00001 -0.00025 2.04723 R29 2.62492 0.00053 0.00097 -0.00173 -0.00076 2.62416 R30 2.04810 -0.00018 -0.00045 -0.00010 -0.00056 2.04754 R31 2.04249 0.00168 0.00473 0.00015 0.00488 2.04737 R32 2.79275 -0.00150 -0.00329 -0.00927 -0.01256 2.78019 R33 2.57223 0.00269 -0.00152 0.00503 0.00351 2.57574 R34 2.87497 -0.00143 -0.00411 0.00447 0.00036 2.87533 R35 2.04933 0.00064 0.00719 0.00048 0.00766 2.05699 R36 2.05948 0.00100 0.00098 0.00247 0.00345 2.06292 R37 2.63420 -0.00184 -0.00152 -0.00461 -0.00612 2.62808 R38 2.64201 0.00045 -0.00121 0.00361 0.00241 2.64441 R39 2.63563 -0.00079 -0.00267 0.00330 0.00063 2.63625 R40 2.03939 0.00234 0.00561 -0.00272 0.00289 2.04228 R41 2.62631 0.00054 0.00157 -0.00342 -0.00185 2.62445 R42 2.04810 -0.00012 -0.00037 0.00023 -0.00014 2.04796 R43 2.63160 0.00053 0.00062 0.00142 0.00203 2.63364 R44 2.04800 -0.00027 -0.00070 -0.00024 -0.00094 2.04706 R45 2.62786 -0.00072 -0.00076 -0.00303 -0.00379 2.62407 R46 2.04806 -0.00005 -0.00034 -0.00011 -0.00045 2.04761 R47 2.05469 -0.00163 -0.00442 0.00089 -0.00354 2.05115 R48 2.84346 0.00109 0.00049 -0.00004 0.00045 2.84391 R49 2.34311 -0.00570 -0.00755 -0.00252 -0.01007 2.33304 R50 2.63432 0.00168 0.00273 0.00005 0.00278 2.63710 R51 2.64661 -0.00325 -0.00849 0.00061 -0.00788 2.63873 R52 2.62914 -0.00032 -0.00159 -0.00068 -0.00227 2.62687 R53 2.04815 -0.00061 -0.00137 0.00036 -0.00102 2.04714 R54 2.62889 0.00002 0.00203 0.00018 0.00221 2.63110 R55 2.04695 0.00004 0.00007 -0.00024 -0.00018 2.04678 R56 2.63264 -0.00048 -0.00247 -0.00030 -0.00277 2.62987 R57 2.04793 -0.00027 -0.00079 -0.00016 -0.00096 2.04697 R58 2.62785 0.00002 0.00149 -0.00002 0.00146 2.62931 R59 2.04682 0.00002 0.00020 -0.00014 0.00006 2.04688 R60 2.04281 0.00162 0.00493 -0.00015 0.00478 2.04759 A1 1.92906 0.00043 0.00184 -0.00710 -0.00538 1.92369 A2 1.90940 0.00005 0.00538 0.00536 0.01079 1.92019 A3 1.92919 -0.00045 -0.00423 -0.00913 -0.01346 1.91573 A4 1.91234 0.00016 0.00114 0.00511 0.00628 1.91862 A5 1.93699 -0.00099 -0.00951 0.00157 -0.00807 1.92892 A6 1.84491 0.00083 0.00568 0.00498 0.01073 1.85564 A7 1.91629 -0.00059 -0.00004 -0.00038 -0.00042 1.91587 A8 1.93841 0.00023 -0.00097 -0.00044 -0.00141 1.93700 A9 1.93033 0.00013 0.00075 0.00047 0.00122 1.93155 A10 1.89343 0.00014 -0.00034 0.00039 0.00005 1.89348 A11 1.88475 0.00024 0.00167 0.00046 0.00213 1.88688 A12 1.89941 -0.00013 -0.00103 -0.00047 -0.00150 1.89791 A13 1.93786 -0.00071 -0.00601 0.00479 -0.00122 1.93664 A14 1.93801 0.00046 0.00203 -0.00141 0.00063 1.93864 A15 1.91420 -0.00046 -0.00158 -0.00269 -0.00427 1.90993 A16 1.89745 0.00010 0.00027 -0.00129 -0.00103 1.89643 A17 1.88135 0.00061 0.00448 -0.00057 0.00392 1.88528 A18 1.89353 0.00001 0.00104 0.00113 0.00217 1.89570 A19 1.93806 0.00024 0.00017 0.00124 0.00140 1.93947 A20 1.91332 0.00069 0.00406 0.00091 0.00497 1.91828 A21 1.93934 0.00008 -0.00040 -0.00115 -0.00154 1.93780 A22 1.88820 -0.00042 -0.00016 -0.00002 -0.00018 1.88802 A23 1.89601 -0.00027 -0.00205 -0.00143 -0.00348 1.89253 A24 1.88747 -0.00036 -0.00173 0.00043 -0.00130 1.88617 A25 2.21085 0.00009 0.00091 -0.00785 -0.00792 2.20293 A26 2.06515 -0.00085 -0.00808 -0.00039 -0.00942 2.05573 A27 2.00575 0.00075 0.00199 0.00627 0.00725 2.01300 A28 2.04482 -0.00385 -0.00240 0.00877 0.00633 2.05115 A29 2.17963 0.00203 0.00271 -0.00718 -0.00450 2.17513 A30 2.05860 0.00181 -0.00026 -0.00189 -0.00219 2.05641 A31 1.96359 0.00566 0.01969 -0.00089 0.01882 1.98241 A32 2.05157 -0.00774 -0.02224 0.01126 -0.01100 2.04057 A33 1.77206 0.00181 0.00428 0.00493 0.00923 1.78129 A34 1.97112 0.00091 0.00079 -0.00351 -0.00278 1.96833 A35 1.85863 -0.00185 -0.00659 -0.00502 -0.01166 1.84697 A36 1.81690 0.00137 0.00415 -0.00850 -0.00437 1.81253 A37 2.12366 0.00339 0.01242 0.01300 0.02542 2.14907 A38 2.08659 -0.00240 -0.01057 -0.01135 -0.02194 2.06465 A39 2.06968 -0.00099 -0.00135 -0.00135 -0.00271 2.06697 A40 2.10492 0.00046 0.00171 0.00036 0.00208 2.10700 A41 2.10514 -0.00021 -0.00353 -0.00057 -0.00411 2.10104 A42 2.07310 -0.00025 0.00182 0.00023 0.00205 2.07515 A43 2.10096 0.00027 -0.00036 0.00011 -0.00026 2.10070 A44 2.08362 0.00008 0.00169 0.00028 0.00198 2.08560 A45 2.09859 -0.00035 -0.00133 -0.00038 -0.00171 2.09688 A46 2.08249 0.00014 0.00076 0.00035 0.00111 2.08359 A47 2.10099 -0.00009 -0.00051 0.00033 -0.00018 2.10081 A48 2.09971 -0.00005 -0.00025 -0.00069 -0.00094 2.09877 A49 2.09654 0.00025 0.00073 -0.00073 0.00000 2.09654 A50 2.09829 -0.00023 -0.00106 -0.00073 -0.00178 2.09651 A51 2.08834 -0.00001 0.00033 0.00144 0.00177 2.09011 A52 2.11169 -0.00013 -0.00153 0.00120 -0.00033 2.11136 A53 2.08800 0.00038 0.00338 -0.00106 0.00232 2.09033 A54 2.08349 -0.00025 -0.00184 -0.00015 -0.00199 2.08150 A55 2.08854 -0.01146 -0.03521 -0.00834 -0.04322 2.04532 A56 2.11324 -0.00733 -0.00869 0.00748 -0.00087 2.11236 A57 2.08117 0.01877 0.04353 0.00038 0.04426 2.12543 A58 2.04625 -0.00327 -0.01353 0.01287 -0.00064 2.04561 A59 1.91110 0.00026 0.00068 -0.00026 0.00034 1.91144 A60 1.85899 0.00127 0.00212 0.00067 0.00291 1.86190 A61 1.87872 0.00289 0.02221 -0.01031 0.01184 1.89056 A62 1.91036 -0.00052 -0.01054 -0.00279 -0.01325 1.89711 A63 1.84907 -0.00047 -0.00052 -0.00124 -0.00177 1.84731 A64 2.17530 -0.00509 -0.02645 0.01494 -0.01152 2.16377 A65 2.03616 0.00455 0.02506 -0.01398 0.01106 2.04722 A66 2.07124 0.00054 0.00125 -0.00110 0.00015 2.07140 A67 2.10437 -0.00004 -0.00004 -0.00045 -0.00048 2.10389 A68 2.09941 -0.00052 -0.00321 -0.00107 -0.00428 2.09514 A69 2.07916 0.00057 0.00340 0.00148 0.00489 2.08405 A70 2.10104 -0.00002 -0.00072 0.00171 0.00098 2.10203 A71 2.08786 -0.00026 -0.00049 -0.00218 -0.00267 2.08520 A72 2.09425 0.00028 0.00124 0.00046 0.00170 2.09595 A73 2.08376 0.00013 0.00099 -0.00135 -0.00036 2.08341 A74 2.10020 -0.00008 -0.00071 0.00124 0.00052 2.10072 A75 2.09918 -0.00004 -0.00025 0.00002 -0.00024 2.09895 A76 2.09799 -0.00071 -0.00173 0.00007 -0.00167 2.09633 A77 2.09620 0.00033 0.00068 -0.00063 0.00003 2.09623 A78 2.08890 0.00038 0.00111 0.00062 0.00171 2.09061 A79 2.10789 0.00010 0.00029 0.00106 0.00135 2.10925 A80 2.08954 -0.00016 -0.00144 -0.00097 -0.00243 2.08712 A81 2.08572 0.00006 0.00116 -0.00004 0.00110 2.08682 A82 2.07210 0.01082 0.01131 0.00065 0.01193 2.08402 A83 2.13770 -0.00747 -0.00813 0.00073 -0.00744 2.13026 A84 2.07335 -0.00334 -0.00314 -0.00132 -0.00449 2.06886 A85 2.05091 0.00265 0.02496 0.00178 0.02674 2.07765 A86 2.14267 -0.00244 -0.02721 -0.00308 -0.03028 2.11239 A87 2.08454 -0.00025 0.00271 0.00096 0.00367 2.08821 A88 2.10009 0.00015 -0.00263 -0.00048 -0.00312 2.09697 A89 2.08629 0.00015 0.00403 -0.00180 0.00223 2.08852 A90 2.09680 -0.00031 -0.00140 0.00229 0.00089 2.09769 A91 2.09604 -0.00037 0.00049 -0.00036 0.00013 2.09618 A92 2.09029 0.00015 -0.00060 0.00074 0.00014 2.09042 A93 2.09683 0.00022 0.00012 -0.00038 -0.00026 2.09657 A94 2.09219 -0.00037 -0.00051 0.00110 0.00059 2.09278 A95 2.09515 0.00030 0.00075 -0.00081 -0.00006 2.09510 A96 2.09583 0.00007 -0.00024 -0.00030 -0.00054 2.09529 A97 2.09737 0.00044 -0.00009 -0.00052 -0.00062 2.09676 A98 2.09707 -0.00015 0.00018 0.00055 0.00073 2.09780 A99 2.08874 -0.00029 -0.00009 -0.00003 -0.00012 2.08863 A100 2.09585 0.00039 0.00006 -0.00064 -0.00058 2.09527 A101 2.10810 -0.00115 -0.00744 -0.00295 -0.01039 2.09771 A102 2.07905 0.00076 0.00738 0.00355 0.01093 2.08998 D1 -1.03709 -0.00055 0.00405 0.00209 0.00618 -1.03091 D2 1.05699 -0.00062 0.00299 0.00204 0.00507 1.06205 D3 -3.11530 -0.00055 0.00154 0.00147 0.00305 -3.11225 D4 1.07011 -0.00005 0.01014 0.00740 0.01755 1.08766 D5 -3.11901 -0.00012 0.00908 0.00736 0.01644 -3.10256 D6 -1.00811 -0.00004 0.00764 0.00678 0.01442 -0.99369 D7 3.09469 0.00073 0.01777 0.01135 0.02908 3.12377 D8 -1.09442 0.00066 0.01670 0.01130 0.02797 -1.06646 D9 1.01647 0.00073 0.01526 0.01073 0.02595 1.04242 D10 3.10051 0.00049 0.01056 -0.00278 0.00778 3.10829 D11 -1.06944 0.00045 0.00819 -0.00211 0.00607 -1.06336 D12 1.02314 0.00046 0.00974 -0.00334 0.00640 1.02954 D13 0.99507 0.00005 0.00194 -0.00823 -0.00629 0.98878 D14 3.10831 0.00001 -0.00043 -0.00756 -0.00799 3.10032 D15 -1.08229 0.00002 0.00113 -0.00879 -0.00767 -1.08996 D16 -1.03580 -0.00048 -0.00010 -0.01832 -0.01841 -1.05421 D17 1.07744 -0.00051 -0.00247 -0.01766 -0.02012 1.05733 D18 -3.11316 -0.00051 -0.00092 -0.01889 -0.01979 -3.13296 D19 3.13853 -0.00030 -0.00240 -0.00116 -0.00356 3.13497 D20 -1.05924 -0.00024 0.00014 0.00018 0.00033 -1.05891 D21 1.02607 -0.00018 0.00036 0.00058 0.00095 1.02702 D22 -1.02732 0.00036 0.00402 -0.00333 0.00070 -1.02662 D23 1.05810 0.00043 0.00655 -0.00198 0.00458 1.06268 D24 -3.13977 0.00048 0.00678 -0.00158 0.00520 -3.13457 D25 1.06099 -0.00026 -0.00341 0.00406 0.00063 1.06162 D26 -3.13678 -0.00019 -0.00088 0.00540 0.00452 -3.13227 D27 -1.05147 -0.00014 -0.00066 0.00580 0.00514 -1.04634 D28 1.06072 -0.00030 0.01241 -0.01571 -0.00314 1.05758 D29 -2.02012 -0.00008 0.08124 0.02578 0.10692 -1.91320 D30 -1.08609 0.00016 0.01951 -0.00134 0.01828 -1.06781 D31 2.11626 0.00038 0.08834 0.04015 0.12834 2.24460 D32 3.12510 -0.00000 0.01987 -0.01123 0.00876 3.13386 D33 0.04427 0.00022 0.08870 0.03026 0.11881 0.16308 D34 -3.09614 -0.00039 0.00246 0.03446 0.03705 -3.05909 D35 0.02791 -0.00046 0.00571 0.01432 0.02017 0.04808 D36 -0.01352 -0.00065 -0.06501 -0.00599 -0.07115 -0.08467 D37 3.11053 -0.00072 -0.06176 -0.02614 -0.08802 3.02251 D38 1.39055 -0.00040 0.02435 0.02921 0.05357 1.44412 D39 -0.94435 0.00015 0.02518 0.02359 0.04872 -0.89563 D40 -2.91236 0.00072 0.02715 0.02571 0.05289 -2.85947 D41 -1.73476 -0.00035 0.02131 0.04798 0.06930 -1.66546 D42 2.21353 0.00020 0.02213 0.04236 0.06445 2.27798 D43 0.24552 0.00077 0.02411 0.04448 0.06863 0.31414 D44 0.07758 0.00293 -0.02116 -0.05271 -0.07390 0.00369 D45 3.13137 0.00289 -0.01435 -0.04879 -0.06316 3.06821 D46 2.45059 -0.00186 -0.03330 -0.04039 -0.07372 2.37687 D47 -0.77881 -0.00189 -0.02650 -0.03647 -0.06298 -0.84179 D48 -1.84900 -0.00084 -0.03182 -0.05534 -0.08712 -1.93612 D49 1.20479 -0.00088 -0.02502 -0.05142 -0.07638 1.12841 D50 -1.74163 -0.00019 -0.06238 0.02161 -0.04110 -1.78273 D51 1.37633 -0.00075 -0.00310 -0.00204 -0.00489 1.37144 D52 2.20996 -0.00169 -0.06995 0.01478 -0.05544 2.15452 D53 -0.95526 -0.00225 -0.01068 -0.00887 -0.01923 -0.97450 D54 0.20118 -0.00073 -0.06494 0.02737 -0.03785 0.16333 D55 -2.96405 -0.00129 -0.00567 0.00372 -0.00164 -2.96569 D56 3.06616 -0.00003 0.00901 0.00756 0.01666 3.08282 D57 -0.08164 0.00005 0.01068 0.01095 0.02169 -0.05995 D58 0.01154 0.00008 0.00268 0.00417 0.00685 0.01839 D59 -3.13626 0.00016 0.00436 0.00756 0.01188 -3.12437 D60 -3.07196 -0.00026 -0.00966 -0.00902 -0.01859 -3.09055 D61 0.06685 -0.00016 -0.00760 -0.00862 -0.01614 0.05071 D62 -0.01546 -0.00007 -0.00240 -0.00447 -0.00688 -0.02234 D63 3.12336 0.00003 -0.00034 -0.00408 -0.00444 3.11892 D64 -0.00103 -0.00004 -0.00093 -0.00115 -0.00207 -0.00310 D65 3.13588 0.00001 -0.00022 0.00093 0.00071 3.13659 D66 -3.13653 -0.00011 -0.00256 -0.00447 -0.00700 3.13965 D67 0.00038 -0.00006 -0.00185 -0.00239 -0.00423 -0.00385 D68 -0.00582 -0.00004 -0.00116 -0.00170 -0.00288 -0.00870 D69 3.13755 0.00001 0.00044 0.00115 0.00158 3.13912 D70 3.14049 -0.00009 -0.00188 -0.00380 -0.00568 3.13481 D71 0.00067 -0.00004 -0.00028 -0.00095 -0.00122 -0.00055 D72 0.00198 0.00005 0.00142 0.00143 0.00284 0.00482 D73 -3.13353 -0.00000 0.00044 0.00430 0.00475 -3.12879 D74 -3.14138 -0.00000 -0.00018 -0.00142 -0.00161 3.14019 D75 0.00628 -0.00005 -0.00117 0.00145 0.00030 0.00658 D76 0.00881 0.00001 0.00038 0.00170 0.00211 0.01092 D77 -3.13001 -0.00009 -0.00168 0.00131 -0.00033 -3.13034 D78 -3.13882 0.00006 0.00136 -0.00116 0.00019 -3.13863 D79 0.00554 -0.00004 -0.00071 -0.00155 -0.00225 0.00329 D80 1.80454 -0.00162 0.07290 -0.03701 0.03572 1.84025 D81 -2.33275 0.00004 0.09327 -0.04148 0.05162 -2.28113 D82 -0.34069 0.00029 0.09410 -0.04270 0.05124 -0.28945 D83 -1.31386 -0.00073 0.01359 -0.01390 -0.00016 -1.31402 D84 0.83204 0.00094 0.03395 -0.01837 0.01575 0.84778 D85 2.82409 0.00118 0.03478 -0.01959 0.01537 2.83946 D86 2.97292 -0.00081 -0.01565 -0.03589 -0.05136 2.92157 D87 -0.17844 -0.00059 -0.00294 -0.02864 -0.03139 -0.20983 D88 -0.19221 -0.00177 0.04507 -0.05955 -0.01466 -0.20687 D89 2.93962 -0.00155 0.05778 -0.05230 0.00530 2.94492 D90 -0.32899 0.00054 -0.06113 0.19043 0.12938 -0.19961 D91 2.84665 0.00050 -0.05675 0.19548 0.13879 2.98544 D92 -2.49137 0.00017 -0.07056 0.19000 0.11941 -2.37196 D93 0.68427 0.00013 -0.06619 0.19505 0.12883 0.81310 D94 1.78971 -0.00056 -0.07631 0.19840 0.12206 1.91177 D95 -1.31783 -0.00060 -0.07194 0.20346 0.13147 -1.18636 D96 -3.10099 -0.00020 0.00193 0.01043 0.01237 -3.08862 D97 0.06417 -0.00054 -0.00785 0.01232 0.00448 0.06865 D98 0.00593 -0.00009 -0.00204 0.00506 0.00302 0.00894 D99 -3.11210 -0.00042 -0.01182 0.00695 -0.00487 -3.11697 D100 3.09786 0.00008 0.00061 -0.00916 -0.00855 3.08930 D101 -0.05167 0.00015 0.00270 -0.00172 0.00097 -0.05070 D102 -0.01181 0.00016 0.00538 -0.00478 0.00060 -0.01120 D103 3.12185 0.00023 0.00747 0.00267 0.01013 3.13197 D104 0.00228 0.00001 -0.00176 0.00047 -0.00128 0.00100 D105 -3.13189 -0.00018 -0.00730 0.00286 -0.00444 -3.13633 D106 3.12058 0.00033 0.00787 -0.00144 0.00643 3.12701 D107 -0.01359 0.00013 0.00232 0.00095 0.00327 -0.01032 D108 -0.00472 -0.00001 0.00225 -0.00635 -0.00410 -0.00883 D109 -3.13698 -0.00012 -0.00244 0.00491 0.00246 -3.13451 D110 3.12941 0.00018 0.00781 -0.00876 -0.00094 3.12847 D111 -0.00284 0.00007 0.00312 0.00250 0.00562 0.00279 D112 -0.00112 0.00009 0.00107 0.00664 0.00771 0.00658 D113 -3.12819 -0.00013 -0.00379 0.00188 -0.00192 -3.13011 D114 3.13114 0.00020 0.00576 -0.00461 0.00115 3.13228 D115 0.00406 -0.00002 0.00090 -0.00937 -0.00847 -0.00441 D116 0.00951 -0.00017 -0.00495 -0.00106 -0.00602 0.00349 D117 -3.12417 -0.00024 -0.00703 -0.00849 -0.01552 -3.13969 D118 3.13664 0.00005 -0.00011 0.00366 0.00356 3.14020 D119 0.00297 -0.00002 -0.00218 -0.00376 -0.00594 -0.00298 D120 2.10387 -0.00045 -0.08680 0.01190 -0.07491 2.02896 D121 -1.14646 -0.00075 -0.08144 0.00828 -0.07316 -1.21963 D122 -1.02832 -0.00063 -0.09905 0.00490 -0.09415 -1.12247 D123 2.00453 -0.00093 -0.09369 0.00129 -0.09240 1.91213 D124 3.05867 -0.00015 0.00321 -0.00557 -0.00240 3.05626 D125 -0.08554 -0.00020 0.00212 0.00008 0.00216 -0.08338 D126 0.02206 0.00029 -0.00009 -0.00181 -0.00190 0.02016 D127 -3.12215 0.00024 -0.00119 0.00383 0.00266 -3.11949 D128 -3.03547 -0.00011 -0.00949 0.00262 -0.00692 -3.04239 D129 0.08586 -0.00007 -0.00981 0.00063 -0.00920 0.07666 D130 -0.00463 -0.00025 -0.00279 -0.00102 -0.00380 -0.00843 D131 3.11670 -0.00021 -0.00310 -0.00301 -0.00608 3.11062 D132 -0.02210 -0.00013 0.00312 0.00353 0.00664 -0.01547 D133 3.12693 -0.00008 0.00129 0.00350 0.00478 3.13172 D134 3.12212 -0.00008 0.00421 -0.00214 0.00205 3.12417 D135 -0.01203 -0.00003 0.00238 -0.00217 0.00020 -0.01183 D136 0.00455 -0.00006 -0.00321 -0.00238 -0.00559 -0.00104 D137 -3.13161 0.00002 -0.00308 -0.00099 -0.00407 -3.13568 D138 3.13867 -0.00011 -0.00137 -0.00235 -0.00373 3.13494 D139 0.00251 -0.00003 -0.00125 -0.00096 -0.00221 0.00030 D140 0.01285 0.00010 0.00036 -0.00045 -0.00008 0.01277 D141 -3.12749 0.00009 0.00058 0.00173 0.00230 -3.12518 D142 -3.13417 0.00002 0.00024 -0.00184 -0.00160 -3.13577 D143 0.00867 0.00001 0.00045 0.00034 0.00079 0.00946 D144 -0.01278 0.00006 0.00264 0.00215 0.00478 -0.00800 D145 -3.13445 0.00004 0.00312 0.00418 0.00730 -3.12715 D146 3.12756 0.00006 0.00242 -0.00001 0.00241 3.12997 D147 0.00590 0.00004 0.00290 0.00202 0.00492 0.01082 Item Value Threshold Converged? Maximum Force 0.018770 0.000450 NO RMS Force 0.002010 0.000300 NO Maximum Displacement 0.724273 0.001800 NO RMS Displacement 0.142079 0.001200 NO Predicted change in Energy=-4.582319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360471 2.675519 1.247866 2 6 0 -3.878103 2.682521 1.003343 3 1 0 -4.323895 3.561312 1.473511 4 1 0 -4.101408 2.710355 -0.062812 5 1 0 -4.342408 1.793704 1.436039 6 6 0 -1.723773 3.950171 0.671863 7 1 0 -0.650698 3.973654 0.868454 8 1 0 -1.882432 4.015628 -0.403395 9 1 0 -2.172777 4.825684 1.144228 10 6 0 -2.071153 2.579994 2.751775 11 1 0 -0.996188 2.566926 2.945827 12 1 0 -2.499503 3.439914 3.267688 13 1 0 -2.510382 1.675197 3.178846 14 7 0 -1.757493 1.466828 0.629116 15 6 0 -1.784222 1.145622 -0.673952 16 6 0 -1.184142 -0.228414 -1.088006 17 6 0 -2.155659 -1.401234 -0.908819 18 6 0 -3.453360 -1.248098 -0.425460 19 6 0 -4.317778 -2.338829 -0.348095 20 6 0 -3.897500 -3.598109 -0.756728 21 6 0 -2.606489 -3.759529 -1.254876 22 6 0 -1.749150 -2.670086 -1.335014 23 1 0 -0.751726 -2.809383 -1.734450 24 1 0 -2.270164 -4.734129 -1.588105 25 1 0 -4.568505 -4.446354 -0.694505 26 1 0 -5.321218 -2.198064 0.035333 27 1 0 -3.805829 -0.277997 -0.102575 28 7 0 0.191378 -0.538551 -0.601777 29 6 0 1.294129 -0.389301 -1.564137 30 6 0 2.201278 0.821233 -1.400342 31 6 0 1.921758 1.893924 -0.560518 32 6 0 2.773844 2.997459 -0.512425 33 6 0 3.913953 3.041055 -1.304269 34 6 0 4.206146 1.965965 -2.141583 35 6 0 3.358235 0.867209 -2.186189 36 1 0 3.595267 0.033980 -2.840169 37 1 0 5.098131 1.982784 -2.756532 38 1 0 4.578226 3.895648 -1.261130 39 1 0 2.541903 3.821660 0.151936 40 1 0 1.046350 1.871429 0.072826 41 1 0 1.912732 -1.284842 -1.550136 42 1 0 0.841231 -0.355425 -2.556829 43 6 0 0.406767 -0.956579 0.677557 44 6 0 1.747086 -1.529453 1.051953 45 6 0 2.530351 -0.860931 1.993746 46 6 0 3.724953 -1.420592 2.431956 47 6 0 4.135341 -2.659274 1.946369 48 6 0 3.347077 -3.337945 1.021824 49 6 0 2.157733 -2.774230 0.570597 50 1 0 1.542156 -3.314094 -0.139097 51 1 0 3.654322 -4.308727 0.652470 52 1 0 5.063702 -3.096971 2.292656 53 1 0 4.332665 -0.892166 3.156231 54 1 0 2.201740 0.095231 2.382726 55 8 0 -0.469622 -0.890950 1.544650 56 1 0 -1.059664 -0.107726 -2.162169 57 8 0 -2.280349 1.845634 -1.557024 58 1 0 -1.410174 0.738934 1.250139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1802684 0.1352006 0.1015284 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2939.1351226867 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.04D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.04D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.012913 -0.000026 -0.009553 Ang= -1.84 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.007051 -0.000102 -0.001342 Ang= -0.82 deg. 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. Inv3: Mode=1 IEnd= 45958188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1959. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2187 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 3758 3730. Error on total polarization charges = 0.02379 SCF Done: E(RB3LYP) = -1267.99600413 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000611702 0.001022390 0.000977354 2 6 0.000743637 -0.000601476 0.000207667 3 1 0.000211804 -0.000163984 0.000250830 4 1 0.000373901 -0.000124783 -0.000186949 5 1 0.000059680 -0.000218258 0.000001306 6 6 -0.000101297 -0.000469068 -0.000409997 7 1 -0.000220437 -0.000082827 -0.000801737 8 1 0.000155976 -0.000171431 0.000091190 9 1 0.000438191 0.000064231 0.000250878 10 6 -0.000786497 0.000472991 0.000273882 11 1 -0.000053556 0.000221447 -0.000012181 12 1 0.000162355 0.000034581 0.000153043 13 1 0.000033402 -0.000167450 0.000079516 14 7 -0.000593419 -0.000450789 -0.001889710 15 6 -0.000438378 -0.002091120 0.000046675 16 6 0.001167239 -0.000631561 -0.000992201 17 6 -0.000700476 0.000430426 -0.001486791 18 6 0.000527316 0.000352964 -0.000130539 19 6 0.000311626 0.000274638 0.000108045 20 6 -0.000474667 0.000003936 -0.000170184 21 6 -0.000236279 -0.000433355 0.000423024 22 6 0.000595175 0.000185603 -0.000226100 23 1 -0.000156087 -0.000126021 -0.000078257 24 1 0.000019773 0.000054310 -0.000115106 25 1 0.000058858 -0.000052118 0.000010932 26 1 0.000111377 -0.000025655 0.000044931 27 1 0.000469214 -0.000040616 0.000028252 28 7 0.001888465 -0.001113692 0.000796400 29 6 -0.001124056 0.000825876 -0.001617705 30 6 -0.001585086 0.001649802 0.001664518 31 6 0.000076540 -0.000031105 -0.000843821 32 6 0.000600407 -0.000966994 0.000232460 33 6 0.000034244 -0.000254890 -0.000708429 34 6 -0.000060798 0.000185710 -0.000341790 35 6 -0.000285843 -0.000180365 0.000330855 36 1 0.000221916 0.000027330 0.000147045 37 1 -0.000083778 0.000043103 -0.000011673 38 1 0.000021079 0.000201161 0.000306904 39 1 -0.000041778 0.000070245 0.000087891 40 1 0.000448775 -0.000457194 0.001628455 41 1 -0.000483619 -0.000606561 -0.000203220 42 1 0.000555105 -0.000118720 -0.001116860 43 6 -0.000442049 0.001083508 0.000727668 44 6 -0.000392932 0.000330578 0.000202453 45 6 0.000063232 -0.000295563 0.000392196 46 6 -0.000076455 0.000176890 -0.000122774 47 6 0.000078523 -0.000056149 -0.000249511 48 6 -0.000061257 -0.000123579 0.000256896 49 6 0.000465386 0.000129651 0.000312703 50 1 -0.000063520 0.000398953 -0.000110714 51 1 -0.000031159 0.000010780 -0.000064701 52 1 -0.000031137 0.000000554 -0.000072791 53 1 0.000089577 0.000054770 -0.000029319 54 1 -0.000048732 0.000070889 -0.000304022 55 8 0.000047578 -0.000849980 0.001545904 56 1 0.000585383 0.000243491 0.000773741 57 8 -0.001038635 0.001716865 0.000133222 58 1 -0.000392103 0.000567634 -0.000189755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091120 RMS 0.000592205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028062 RMS 0.000772589 Search for a local minimum. Step number 37 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 29 32 36 37 35 DE= 4.90D-04 DEPred=-4.58D-05 R=-1.07D+01 Trust test=-1.07D+01 RLast= 5.31D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 ITU= -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95410. Iteration 1 RMS(Cart)= 0.11609476 RMS(Int)= 0.00487900 Iteration 2 RMS(Cart)= 0.00887445 RMS(Int)= 0.00002498 Iteration 3 RMS(Cart)= 0.00005754 RMS(Int)= 0.00000127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90493 0.00041 -0.00043 0.00000 -0.00043 2.90450 R2 2.90422 -0.00050 -0.00196 0.00000 -0.00196 2.90226 R3 2.89971 -0.00098 -0.00117 0.00000 -0.00117 2.89854 R4 2.80761 0.00079 0.00031 0.00000 0.00031 2.80792 R5 2.06323 0.00031 0.00066 0.00000 0.00066 2.06389 R6 2.05913 -0.00040 -0.00041 0.00000 -0.00041 2.05872 R7 2.06387 0.00018 0.00024 0.00000 0.00024 2.06411 R8 2.06204 0.00068 0.00149 0.00000 0.00149 2.06353 R9 2.05767 -0.00016 0.00003 0.00000 0.00003 2.05769 R10 2.06254 0.00050 0.00126 0.00000 0.00126 2.06380 R11 2.06437 0.00007 0.00013 0.00000 0.00013 2.06451 R12 2.06068 0.00021 0.00064 0.00000 0.00064 2.06132 R13 2.06488 0.00014 0.00023 0.00000 0.00023 2.06511 R14 2.53665 -0.00012 -0.00158 0.00000 -0.00158 2.53507 R15 1.92356 -0.00019 0.00001 0.00000 0.00001 1.92357 R16 2.93943 -0.00232 -0.00219 0.00000 -0.00219 2.93724 R17 2.32672 0.00124 0.00178 0.00000 0.00178 2.32850 R18 2.89779 -0.00124 -0.00365 0.00000 -0.00365 2.89415 R19 2.81858 -0.00282 -0.00604 0.00000 -0.00604 2.81254 R20 2.05615 0.00007 0.00079 0.00000 0.00079 2.05693 R21 2.63284 -0.00019 0.00092 0.00000 0.00092 2.63376 R22 2.64351 -0.00015 -0.00189 0.00000 -0.00189 2.64162 R23 2.63405 -0.00021 -0.00080 0.00000 -0.00080 2.63325 R24 2.04369 0.00041 0.00095 0.00000 0.00095 2.04463 R25 2.62488 0.00045 0.00124 0.00000 0.00124 2.62612 R26 2.04730 0.00008 0.00024 0.00000 0.00024 2.04755 R27 2.63271 0.00005 -0.00057 0.00000 -0.00057 2.63214 R28 2.04723 0.00001 -0.00002 0.00000 -0.00002 2.04721 R29 2.62416 0.00055 0.00168 0.00000 0.00168 2.62584 R30 2.04754 0.00003 0.00009 0.00000 0.00009 2.04763 R31 2.04737 0.00003 -0.00005 0.00000 -0.00005 2.04733 R32 2.78019 0.00103 0.00878 0.00000 0.00878 2.78897 R33 2.57574 -0.00219 -0.00483 0.00000 -0.00483 2.57091 R34 2.87533 -0.00106 -0.00435 0.00000 -0.00435 2.87098 R35 2.05699 0.00057 -0.00031 0.00000 -0.00031 2.05668 R36 2.06292 -0.00112 -0.00234 0.00000 -0.00234 2.06059 R37 2.62808 0.00080 0.00436 0.00000 0.00436 2.63244 R38 2.64441 -0.00039 -0.00348 0.00000 -0.00348 2.64094 R39 2.63625 -0.00037 -0.00320 0.00000 -0.00320 2.63306 R40 2.04228 0.00137 0.00271 0.00000 0.00271 2.04499 R41 2.62445 0.00060 0.00330 0.00000 0.00330 2.62775 R42 2.04796 -0.00003 -0.00022 0.00000 -0.00022 2.04774 R43 2.63364 0.00060 -0.00134 0.00000 -0.00134 2.63230 R44 2.04706 0.00006 0.00021 0.00000 0.00021 2.04727 R45 2.62407 0.00032 0.00287 0.00000 0.00287 2.62695 R46 2.04761 0.00007 0.00010 0.00000 0.00010 2.04771 R47 2.05115 -0.00025 -0.00094 0.00000 -0.00094 2.05021 R48 2.84391 -0.00020 0.00005 0.00000 0.00005 2.84395 R49 2.33304 0.00135 0.00225 0.00000 0.00225 2.33529 R50 2.63710 0.00015 0.00001 0.00000 0.00001 2.63710 R51 2.63873 -0.00041 -0.00075 0.00000 -0.00075 2.63797 R52 2.62687 0.00026 0.00062 0.00000 0.00062 2.62749 R53 2.04714 -0.00017 -0.00037 0.00000 -0.00037 2.04677 R54 2.63110 0.00002 -0.00013 0.00000 -0.00013 2.63096 R55 2.04678 0.00009 0.00023 0.00000 0.00023 2.04701 R56 2.62987 0.00012 0.00024 0.00000 0.00024 2.63011 R57 2.04697 0.00007 0.00014 0.00000 0.00014 2.04711 R58 2.62931 0.00002 0.00005 0.00000 0.00005 2.62937 R59 2.04688 0.00006 0.00014 0.00000 0.00014 2.04702 R60 2.04759 -0.00003 0.00024 0.00000 0.00024 2.04783 A1 1.92369 0.00050 0.00692 0.00000 0.00692 1.93061 A2 1.92019 -0.00075 -0.00505 0.00000 -0.00505 1.91514 A3 1.91573 0.00116 0.00872 0.00000 0.00872 1.92445 A4 1.91862 -0.00001 -0.00488 0.00000 -0.00488 1.91374 A5 1.92892 -0.00054 -0.00156 0.00000 -0.00156 1.92736 A6 1.85564 -0.00039 -0.00470 0.00000 -0.00470 1.85094 A7 1.91587 0.00021 0.00036 0.00000 0.00036 1.91623 A8 1.93700 -0.00008 0.00040 0.00000 0.00040 1.93740 A9 1.93155 -0.00002 -0.00043 0.00000 -0.00043 1.93112 A10 1.89348 -0.00008 -0.00038 0.00000 -0.00038 1.89310 A11 1.88688 -0.00015 -0.00040 0.00000 -0.00040 1.88647 A12 1.89791 0.00011 0.00043 0.00000 0.00043 1.89834 A13 1.93664 -0.00067 -0.00470 0.00000 -0.00470 1.93194 A14 1.93864 0.00003 0.00138 0.00000 0.00138 1.94002 A15 1.90993 0.00025 0.00253 0.00000 0.00253 1.91246 A16 1.89643 0.00026 0.00124 0.00000 0.00124 1.89767 A17 1.88528 0.00024 0.00063 0.00000 0.00063 1.88590 A18 1.89570 -0.00010 -0.00106 0.00000 -0.00106 1.89464 A19 1.93947 -0.00028 -0.00118 0.00000 -0.00118 1.93829 A20 1.91828 -0.00010 -0.00079 0.00000 -0.00078 1.91750 A21 1.93780 0.00015 0.00108 0.00000 0.00108 1.93888 A22 1.88802 0.00013 0.00002 0.00000 0.00002 1.88804 A23 1.89253 0.00014 0.00132 0.00000 0.00132 1.89386 A24 1.88617 -0.00002 -0.00044 0.00000 -0.00044 1.88572 A25 2.20293 0.00274 0.00844 0.00000 0.00845 2.21139 A26 2.05573 -0.00072 0.00112 0.00000 0.00113 2.05685 A27 2.01300 -0.00191 -0.00497 0.00000 -0.00496 2.00804 A28 2.05115 -0.00403 -0.00838 0.00000 -0.00838 2.04278 A29 2.17513 0.00355 0.00694 0.00000 0.00694 2.18207 A30 2.05641 0.00051 0.00183 0.00000 0.00183 2.05825 A31 1.98241 0.00087 0.00124 0.00000 0.00124 1.98365 A32 2.04057 -0.00269 -0.01118 0.00000 -0.01118 2.02939 A33 1.78129 0.00007 -0.00464 0.00000 -0.00464 1.77665 A34 1.96833 0.00078 0.00343 0.00000 0.00343 1.97177 A35 1.84697 0.00006 0.00470 0.00000 0.00470 1.85167 A36 1.81253 0.00118 0.00822 0.00000 0.00822 1.82075 A37 2.14907 -0.00242 -0.01215 0.00000 -0.01215 2.13692 A38 2.06465 0.00195 0.01063 0.00000 0.01063 2.07528 A39 2.06697 0.00047 0.00127 0.00000 0.00127 2.06824 A40 2.10700 -0.00008 -0.00031 0.00000 -0.00031 2.10669 A41 2.10104 -0.00001 0.00048 0.00000 0.00048 2.10152 A42 2.07515 0.00009 -0.00018 0.00000 -0.00018 2.07497 A43 2.10070 -0.00002 -0.00011 0.00000 -0.00011 2.10059 A44 2.08560 -0.00008 -0.00023 0.00000 -0.00023 2.08536 A45 2.09688 0.00009 0.00034 0.00000 0.00034 2.09722 A46 2.08359 -0.00004 -0.00031 0.00000 -0.00031 2.08328 A47 2.10081 -0.00004 -0.00033 0.00000 -0.00033 2.10048 A48 2.09877 0.00008 0.00065 0.00000 0.00065 2.09942 A49 2.09654 0.00004 0.00071 0.00000 0.00071 2.09725 A50 2.09651 0.00010 0.00067 0.00000 0.00067 2.09718 A51 2.09011 -0.00014 -0.00137 0.00000 -0.00137 2.08875 A52 2.11136 -0.00038 -0.00118 0.00000 -0.00118 2.11018 A53 2.09033 0.00040 0.00108 0.00000 0.00108 2.09140 A54 2.08150 -0.00002 0.00010 0.00000 0.00010 2.08160 A55 2.04532 0.00278 0.00692 0.00000 0.00692 2.05225 A56 2.11236 -0.00360 -0.00763 0.00000 -0.00763 2.10474 A57 2.12543 0.00083 0.00019 0.00000 0.00020 2.12563 A58 2.04561 -0.00359 -0.01258 0.00000 -0.01258 2.03303 A59 1.91144 0.00030 0.00034 0.00000 0.00034 1.91178 A60 1.86190 0.00180 -0.00070 0.00000 -0.00070 1.86119 A61 1.89056 0.00222 0.01034 0.00000 0.01034 1.90090 A62 1.89711 -0.00005 0.00237 0.00000 0.00237 1.89948 A63 1.84731 -0.00045 0.00118 0.00000 0.00118 1.84848 A64 2.16377 -0.00234 -0.01478 0.00000 -0.01478 2.14900 A65 2.04722 0.00185 0.01386 0.00000 0.01386 2.06109 A66 2.07140 0.00051 0.00107 0.00000 0.00107 2.07247 A67 2.10389 0.00000 0.00042 0.00000 0.00042 2.10431 A68 2.09514 0.00020 0.00095 0.00000 0.00095 2.09609 A69 2.08405 -0.00020 -0.00135 0.00000 -0.00135 2.08270 A70 2.10203 -0.00038 -0.00164 0.00000 -0.00164 2.10038 A71 2.08520 0.00020 0.00207 0.00000 0.00207 2.08726 A72 2.09595 0.00018 -0.00042 0.00000 -0.00042 2.09554 A73 2.08341 0.00027 0.00131 0.00000 0.00131 2.08472 A74 2.10072 -0.00019 -0.00119 0.00000 -0.00119 2.09953 A75 2.09895 -0.00008 -0.00002 0.00000 -0.00002 2.09893 A76 2.09633 -0.00003 -0.00010 0.00000 -0.00010 2.09623 A77 2.09623 0.00008 0.00063 0.00000 0.00063 2.09686 A78 2.09061 -0.00005 -0.00056 0.00000 -0.00056 2.09005 A79 2.10925 -0.00037 -0.00101 0.00000 -0.00101 2.10824 A80 2.08712 0.00018 0.00091 0.00000 0.00091 2.08803 A81 2.08682 0.00019 0.00008 0.00000 0.00008 2.08690 A82 2.08402 -0.00071 -0.00036 0.00000 -0.00036 2.08366 A83 2.13026 -0.00086 -0.00083 0.00000 -0.00083 2.12943 A84 2.06886 0.00157 0.00123 0.00000 0.00123 2.07009 A85 2.07765 0.00039 -0.00119 0.00000 -0.00119 2.07646 A86 2.11239 -0.00028 0.00238 0.00000 0.00238 2.11477 A87 2.08821 -0.00010 -0.00086 0.00000 -0.00086 2.08735 A88 2.09697 0.00002 0.00041 0.00000 0.00041 2.09738 A89 2.08852 0.00025 0.00180 0.00000 0.00180 2.09032 A90 2.09769 -0.00027 -0.00221 0.00000 -0.00221 2.09548 A91 2.09618 0.00002 0.00036 0.00000 0.00035 2.09653 A92 2.09042 -0.00004 -0.00072 0.00000 -0.00072 2.08970 A93 2.09657 0.00002 0.00036 0.00000 0.00036 2.09693 A94 2.09278 -0.00019 -0.00106 0.00000 -0.00106 2.09173 A95 2.09510 0.00012 0.00078 0.00000 0.00078 2.09588 A96 2.09529 0.00007 0.00028 0.00000 0.00028 2.09557 A97 2.09676 0.00008 0.00050 0.00000 0.00050 2.09725 A98 2.09780 -0.00008 -0.00052 0.00000 -0.00052 2.09727 A99 2.08863 0.00000 0.00003 0.00000 0.00003 2.08866 A100 2.09527 0.00016 0.00061 0.00000 0.00061 2.09588 A101 2.09771 0.00000 0.00266 0.00000 0.00266 2.10037 A102 2.08998 -0.00017 -0.00324 0.00000 -0.00324 2.08674 D1 -1.03091 0.00015 -0.00195 0.00000 -0.00195 -1.03286 D2 1.06205 0.00014 -0.00192 0.00000 -0.00193 1.06013 D3 -3.11225 0.00022 -0.00141 0.00000 -0.00141 -3.11366 D4 1.08766 -0.00003 -0.00686 0.00000 -0.00686 1.08079 D5 -3.10256 -0.00004 -0.00684 0.00000 -0.00684 -3.10940 D6 -0.99369 0.00004 -0.00632 0.00000 -0.00632 -1.00001 D7 3.12377 -0.00026 -0.01043 0.00000 -0.01043 3.11334 D8 -1.06646 -0.00028 -0.01041 0.00000 -0.01040 -1.07686 D9 1.04242 -0.00020 -0.00989 0.00000 -0.00989 1.03254 D10 3.10829 -0.00056 0.00287 0.00000 0.00287 3.11116 D11 -1.06336 -0.00066 0.00219 0.00000 0.00219 -1.06117 D12 1.02954 -0.00061 0.00339 0.00000 0.00339 1.03293 D13 0.98878 0.00006 0.00789 0.00000 0.00789 0.99668 D14 3.10032 -0.00004 0.00721 0.00000 0.00721 3.10753 D15 -1.08996 0.00002 0.00841 0.00000 0.00841 -1.08155 D16 -1.05421 0.00087 0.01747 0.00000 0.01747 -1.03674 D17 1.05733 0.00077 0.01679 0.00000 0.01679 1.07412 D18 -3.13296 0.00083 0.01799 0.00000 0.01799 -3.11496 D19 3.13497 0.00025 0.00106 0.00000 0.00106 3.13603 D20 -1.05891 0.00017 -0.00018 0.00000 -0.00018 -1.05909 D21 1.02702 0.00017 -0.00055 0.00000 -0.00055 1.02647 D22 -1.02662 0.00038 0.00326 0.00000 0.00325 -1.02337 D23 1.06268 0.00030 0.00202 0.00000 0.00202 1.06470 D24 -3.13457 0.00030 0.00164 0.00000 0.00164 -3.13293 D25 1.06162 -0.00050 -0.00393 0.00000 -0.00393 1.05769 D26 -3.13227 -0.00058 -0.00517 0.00000 -0.00517 -3.13744 D27 -1.04634 -0.00058 -0.00554 0.00000 -0.00554 -1.05188 D28 1.05758 0.00084 0.01508 0.00000 0.01508 1.07266 D29 -1.91320 0.00023 -0.02284 0.00000 -0.02284 -1.93604 D30 -1.06781 -0.00021 0.00157 0.00000 0.00157 -1.06624 D31 2.24460 -0.00081 -0.03636 0.00000 -0.03636 2.20824 D32 3.13386 0.00034 0.01100 0.00000 0.01100 -3.13832 D33 0.16308 -0.00027 -0.02692 0.00000 -0.02692 0.13616 D34 -3.05909 -0.00125 -0.03295 0.00000 -0.03295 -3.09205 D35 0.04808 -0.00013 -0.01368 0.00000 -0.01368 0.03440 D36 -0.08467 -0.00057 0.00453 0.00000 0.00454 -0.08014 D37 3.02251 0.00054 0.02380 0.00000 0.02380 3.04631 D38 1.44412 0.00025 -0.02738 0.00000 -0.02738 1.41674 D39 -0.89563 0.00101 -0.02195 0.00000 -0.02195 -0.91758 D40 -2.85947 0.00073 -0.02401 0.00000 -0.02401 -2.88347 D41 -1.66546 -0.00085 -0.04536 0.00000 -0.04536 -1.71082 D42 2.27798 -0.00009 -0.03993 0.00000 -0.03993 2.23805 D43 0.31414 -0.00037 -0.04199 0.00000 -0.04199 0.27216 D44 0.00369 0.00083 0.04989 0.00000 0.04989 0.05357 D45 3.06821 0.00095 0.04628 0.00000 0.04628 3.11449 D46 2.37687 -0.00152 0.03788 0.00000 0.03788 2.41475 D47 -0.84179 -0.00140 0.03427 0.00000 0.03427 -0.80751 D48 -1.93612 0.00029 0.05211 0.00000 0.05211 -1.88401 D49 1.12841 0.00041 0.04850 0.00000 0.04850 1.17691 D50 -1.78273 0.00013 -0.02158 0.00000 -0.02158 -1.80430 D51 1.37144 -0.00022 0.00164 0.00000 0.00164 1.37308 D52 2.15452 0.00083 -0.01527 0.00000 -0.01527 2.13925 D53 -0.97450 0.00047 0.00794 0.00000 0.00794 -0.96655 D54 0.16333 -0.00027 -0.02717 0.00000 -0.02717 0.13616 D55 -2.96569 -0.00063 -0.00396 0.00000 -0.00396 -2.96964 D56 3.08282 0.00005 -0.00712 0.00000 -0.00712 3.07570 D57 -0.05995 -0.00002 -0.01029 0.00000 -0.01029 -0.07024 D58 0.01839 -0.00013 -0.00392 0.00000 -0.00392 0.01447 D59 -3.12437 -0.00020 -0.00709 0.00000 -0.00709 -3.13147 D60 -3.09055 0.00015 0.00832 0.00000 0.00832 -3.08223 D61 0.05071 0.00009 0.00800 0.00000 0.00800 0.05871 D62 -0.02234 0.00013 0.00423 0.00000 0.00423 -0.01811 D63 3.11892 0.00007 0.00391 0.00000 0.00391 3.12283 D64 -0.00310 0.00006 0.00107 0.00000 0.00107 -0.00203 D65 3.13659 -0.00001 -0.00089 0.00000 -0.00089 3.13570 D66 3.13965 0.00012 0.00419 0.00000 0.00419 -3.13935 D67 -0.00385 0.00006 0.00223 0.00000 0.00223 -0.00162 D68 -0.00870 0.00004 0.00161 0.00000 0.00161 -0.00709 D69 3.13912 -0.00005 -0.00108 0.00000 -0.00108 3.13805 D70 3.13481 0.00010 0.00359 0.00000 0.00359 3.13839 D71 -0.00055 0.00001 0.00089 0.00000 0.00089 0.00034 D72 0.00482 -0.00005 -0.00133 0.00000 -0.00133 0.00350 D73 -3.12879 -0.00007 -0.00411 0.00000 -0.00411 -3.13289 D74 3.14019 0.00004 0.00136 0.00000 0.00136 3.14155 D75 0.00658 0.00001 -0.00142 0.00000 -0.00142 0.00516 D76 0.01092 -0.00004 -0.00164 0.00000 -0.00164 0.00928 D77 -3.13034 0.00002 -0.00132 0.00000 -0.00132 -3.13167 D78 -3.13863 -0.00001 0.00114 0.00000 0.00114 -3.13749 D79 0.00329 0.00004 0.00145 0.00000 0.00145 0.00475 D80 1.84025 -0.00139 0.03696 0.00000 0.03696 1.87722 D81 -2.28113 -0.00088 0.04164 0.00000 0.04163 -2.23950 D82 -0.28945 -0.00033 0.04281 0.00000 0.04281 -0.24665 D83 -1.31402 -0.00106 0.01339 0.00000 0.01339 -1.30063 D84 0.84778 -0.00056 0.01806 0.00000 0.01806 0.86585 D85 2.83946 0.00000 0.01923 0.00000 0.01923 2.85870 D86 2.92157 0.00048 0.03375 0.00000 0.03375 2.95531 D87 -0.20983 0.00082 0.02709 0.00000 0.02709 -0.18274 D88 -0.20687 0.00009 0.05791 0.00000 0.05791 -0.14896 D89 2.94492 0.00044 0.05125 0.00000 0.05125 2.99617 D90 -0.19961 -0.00018 -0.18300 0.00000 -0.18300 -0.38261 D91 2.98544 -0.00050 -0.18773 0.00000 -0.18773 2.79772 D92 -2.37196 0.00024 -0.18269 0.00000 -0.18269 -2.55465 D93 0.81310 -0.00008 -0.18742 0.00000 -0.18742 0.62568 D94 1.91177 -0.00037 -0.19081 0.00000 -0.19081 1.72096 D95 -1.18636 -0.00068 -0.19554 0.00000 -0.19554 -1.38190 D96 -3.08862 -0.00060 -0.00991 0.00000 -0.00992 -3.09854 D97 0.06865 -0.00088 -0.01192 0.00000 -0.01192 0.05673 D98 0.00894 -0.00025 -0.00487 0.00000 -0.00487 0.00408 D99 -3.11697 -0.00053 -0.00687 0.00000 -0.00687 -3.12384 D100 3.08930 0.00050 0.00875 0.00000 0.00875 3.09805 D101 -0.05070 0.00031 0.00170 0.00000 0.00170 -0.04900 D102 -0.01120 0.00028 0.00466 0.00000 0.00466 -0.00654 D103 3.13197 0.00009 -0.00238 0.00000 -0.00238 3.12959 D104 0.00100 0.00004 -0.00049 0.00000 -0.00049 0.00051 D105 -3.13633 -0.00011 -0.00288 0.00000 -0.00288 -3.13920 D106 3.12701 0.00032 0.00153 0.00000 0.00153 3.12854 D107 -0.01032 0.00017 -0.00086 0.00000 -0.00086 -0.01118 D108 -0.00883 0.00015 0.00611 0.00000 0.00611 -0.00272 D109 -3.13451 -0.00019 -0.00473 0.00000 -0.00473 -3.13924 D110 3.12847 0.00030 0.00851 0.00000 0.00851 3.13698 D111 0.00279 -0.00004 -0.00232 0.00000 -0.00232 0.00046 D112 0.00658 -0.00012 -0.00630 0.00000 -0.00630 0.00028 D113 -3.13011 -0.00016 -0.00187 0.00000 -0.00187 -3.13198 D114 3.13228 0.00022 0.00452 0.00000 0.00452 3.13681 D115 -0.00441 0.00018 0.00896 0.00000 0.00896 0.00455 D116 0.00349 -0.00009 0.00092 0.00000 0.00092 0.00441 D117 -3.13969 0.00009 0.00796 0.00000 0.00796 -3.13173 D118 3.14020 -0.00006 -0.00350 0.00000 -0.00350 3.13670 D119 -0.00298 0.00013 0.00354 0.00000 0.00354 0.00057 D120 2.02896 0.00046 -0.01312 0.00000 -0.01312 2.01585 D121 -1.21963 0.00058 -0.00956 0.00000 -0.00956 -1.22919 D122 -1.12247 0.00011 -0.00670 0.00000 -0.00670 -1.12916 D123 1.91213 0.00024 -0.00314 0.00000 -0.00314 1.90899 D124 3.05626 0.00008 0.00542 0.00000 0.00542 3.06169 D125 -0.08338 -0.00000 0.00001 0.00000 0.00001 -0.08337 D126 0.02016 -0.00003 0.00172 0.00000 0.00172 0.02188 D127 -3.11949 -0.00011 -0.00369 0.00000 -0.00369 -3.12318 D128 -3.04239 -0.00005 -0.00265 0.00000 -0.00265 -3.04504 D129 0.07666 0.00010 -0.00078 0.00000 -0.00078 0.07588 D130 -0.00843 0.00011 0.00091 0.00000 0.00091 -0.00752 D131 3.11062 0.00026 0.00278 0.00000 0.00278 3.11340 D132 -0.01547 -0.00007 -0.00329 0.00000 -0.00329 -0.01876 D133 3.13172 -0.00005 -0.00331 0.00000 -0.00331 3.12841 D134 3.12417 0.00001 0.00214 0.00000 0.00215 3.12631 D135 -0.01183 0.00003 0.00213 0.00000 0.00213 -0.00971 D136 -0.00104 0.00009 0.00221 0.00000 0.00221 0.00117 D137 -3.13568 0.00002 0.00088 0.00000 0.00088 -3.13480 D138 3.13494 0.00007 0.00222 0.00000 0.00222 3.13716 D139 0.00030 -0.00000 0.00089 0.00000 0.00089 0.00120 D140 0.01277 -0.00001 0.00043 0.00000 0.00043 0.01320 D141 -3.12518 -0.00012 -0.00164 0.00000 -0.00164 -3.12682 D142 -3.13577 0.00006 0.00176 0.00000 0.00176 -3.13401 D143 0.00946 -0.00004 -0.00031 0.00000 -0.00031 0.00915 D144 -0.00800 -0.00009 -0.00199 0.00000 -0.00199 -0.00999 D145 -3.12715 -0.00024 -0.00392 0.00000 -0.00392 -3.13108 D146 3.12997 0.00001 0.00006 0.00000 0.00006 3.13004 D147 0.01082 -0.00014 -0.00187 0.00000 -0.00187 0.00895 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.655319 0.001800 NO RMS Displacement 0.118567 0.001200 NO Predicted change in Energy=-3.070474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288633 2.710880 1.223503 2 6 0 -3.805285 2.809993 0.994830 3 1 0 -4.194619 3.707477 1.480388 4 1 0 -4.037179 2.864597 -0.068231 5 1 0 -4.316539 1.944423 1.422014 6 6 0 -1.574515 3.947264 0.657726 7 1 0 -0.500415 3.892681 0.846777 8 1 0 -1.736497 4.037979 -0.415214 9 1 0 -1.958585 4.846342 1.144410 10 6 0 -1.998182 2.589394 2.724686 11 1 0 -0.924628 2.511773 2.911737 12 1 0 -2.371715 3.471144 3.247032 13 1 0 -2.488930 1.710618 3.150303 14 7 0 -1.754051 1.472566 0.600080 15 6 0 -1.785746 1.152489 -0.702294 16 6 0 -1.218254 -0.238163 -1.102237 17 6 0 -2.204402 -1.389719 -0.885502 18 6 0 -3.507244 -1.183514 -0.435435 19 6 0 -4.398880 -2.248666 -0.325165 20 6 0 -4.000931 -3.535816 -0.665907 21 6 0 -2.704238 -3.750215 -1.127098 22 6 0 -1.818439 -2.685612 -1.240146 23 1 0 -0.816218 -2.867394 -1.609281 24 1 0 -2.382829 -4.747259 -1.404049 25 1 0 -4.693208 -4.364350 -0.577020 26 1 0 -5.405455 -2.066694 0.032182 27 1 0 -3.841533 -0.191550 -0.161706 28 7 0 0.155478 -0.551796 -0.623042 29 6 0 1.257378 -0.462437 -1.600793 30 6 0 2.206071 0.714166 -1.446776 31 6 0 1.862775 1.886298 -0.776865 32 6 0 2.756950 2.952879 -0.711329 33 6 0 4.005873 2.860665 -1.315730 34 6 0 4.357898 1.691023 -1.985308 35 6 0 3.465204 0.627189 -2.046850 36 1 0 3.751895 -0.283162 -2.562734 37 1 0 5.331624 1.603625 -2.452656 38 1 0 4.701340 3.689626 -1.262423 39 1 0 2.474348 3.856451 -0.184150 40 1 0 0.899904 1.971136 -0.290288 41 1 0 1.834214 -1.385203 -1.584422 42 1 0 0.796053 -0.415771 -2.587711 43 6 0 0.367373 -0.946781 0.661467 44 6 0 1.715710 -1.487164 1.054991 45 6 0 2.482831 -0.780467 1.982089 46 6 0 3.688671 -1.303856 2.435129 47 6 0 4.125226 -2.545990 1.982500 48 6 0 3.352323 -3.262882 1.073780 49 6 0 2.153512 -2.734149 0.605494 50 1 0 1.554603 -3.304978 -0.094361 51 1 0 3.680358 -4.235871 0.728694 52 1 0 5.061753 -2.956023 2.340681 53 1 0 4.284382 -0.743614 3.145513 54 1 0 2.137292 0.179500 2.345652 55 8 0 -0.517305 -0.879866 1.521713 56 1 0 -1.109855 -0.132597 -2.180150 57 8 0 -2.242062 1.868206 -1.595499 58 1 0 -1.422888 0.734128 1.217476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1852365 0.1345428 0.1020146 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.5678748747 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.76D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000562 0.000030 -0.000419 Ang= -0.08 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999882 0.012351 0.000058 0.009134 Ang= 1.76 deg. 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. Inv3: Mode=1 IEnd= 45911232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2039 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-09 for 3141 3081. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1028. Iteration 2 A*A^-1 deviation from orthogonality is 3.22D-15 for 2341 647. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 1099. Iteration 2 A^-1*A deviation from orthogonality is 1.05D-15 for 2450 2367. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1267.99649564 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000028783 0.000031297 -0.000017883 2 6 0.000003275 0.000062709 -0.000016375 3 1 0.000033209 -0.000008965 -0.000006775 4 1 -0.000002778 -0.000003805 0.000006601 5 1 -0.000010913 -0.000018838 0.000000545 6 6 0.000021680 -0.000034743 -0.000027753 7 1 -0.000050680 -0.000002322 -0.000089856 8 1 -0.000010679 0.000018694 0.000039943 9 1 0.000013861 0.000019568 0.000017965 10 6 0.000010460 -0.000024265 0.000063048 11 1 0.000010240 0.000004977 -0.000013785 12 1 0.000024793 0.000009825 -0.000006830 13 1 -0.000004693 -0.000018267 0.000000400 14 7 -0.000102337 -0.000039977 0.000097803 15 6 0.000133838 -0.000074254 -0.000176909 16 6 -0.000007390 -0.000026393 -0.000072900 17 6 -0.000115407 0.000092560 -0.000162651 18 6 0.000038920 -0.000108841 0.000030949 19 6 0.000107981 0.000064837 0.000037884 20 6 -0.000115733 -0.000005349 -0.000061713 21 6 -0.000013682 -0.000107819 0.000057815 22 6 0.000189580 0.000119805 -0.000019701 23 1 -0.000146061 -0.000086806 -0.000094868 24 1 -0.000006579 0.000018112 -0.000014219 25 1 0.000009415 -0.000018708 -0.000000110 26 1 -0.000000139 -0.000003793 0.000013760 27 1 0.000038760 0.000012356 0.000014237 28 7 0.000075169 -0.000158454 0.000142209 29 6 0.000045300 0.000124171 -0.000184987 30 6 -0.000116638 0.000082679 0.000227491 31 6 -0.000000431 -0.000123519 -0.000122553 32 6 0.000106348 -0.000081700 -0.000027659 33 6 -0.000027216 0.000104368 0.000098567 34 6 -0.000016931 -0.000034354 -0.000126056 35 6 -0.000002086 0.000016395 0.000007313 36 1 0.000022657 -0.000007905 0.000090842 37 1 -0.000019942 0.000041373 0.000029525 38 1 0.000012186 -0.000006577 -0.000010143 39 1 0.000023773 -0.000035088 0.000019307 40 1 -0.000058401 0.000053987 0.000271006 41 1 0.000023747 0.000060172 -0.000158931 42 1 0.000000196 -0.000121133 -0.000074479 43 6 0.000100179 0.000289462 -0.000311555 44 6 -0.000450861 -0.000030098 0.000240152 45 6 0.000087734 0.000051041 -0.000031430 46 6 0.000030345 0.000013091 0.000033299 47 6 -0.000027379 -0.000011926 -0.000046962 48 6 0.000007134 -0.000020629 -0.000010483 49 6 0.000019730 -0.000092752 -0.000026176 50 1 0.000058205 0.000092321 0.000114208 51 1 -0.000010972 0.000000304 0.000002616 52 1 -0.000006524 -0.000001582 -0.000009399 53 1 0.000014276 -0.000006434 -0.000001295 54 1 -0.000002128 -0.000024698 -0.000017403 55 8 0.000086835 -0.000278259 0.000296555 56 1 0.000057856 0.000023654 -0.000021149 57 8 -0.000054670 0.000101969 0.000133200 58 1 0.000002351 0.000108528 -0.000124249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450861 RMS 0.000091754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718796 RMS 0.000115405 Search for a local minimum. Step number 38 out of a maximum of 319 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 26 27 28 29 32 36 35 37 38 ITU= 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 ITU= -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00115 0.00271 0.00327 0.00359 Eigenvalues --- 0.00386 0.00705 0.00767 0.01148 0.01390 Eigenvalues --- 0.01576 0.01767 0.01816 0.01955 0.02060 Eigenvalues --- 0.02179 0.02234 0.02260 0.02269 0.02273 Eigenvalues --- 0.02279 0.02285 0.02291 0.02292 0.02297 Eigenvalues --- 0.02297 0.02300 0.02301 0.02302 0.02304 Eigenvalues --- 0.02306 0.02307 0.02311 0.02312 0.02319 Eigenvalues --- 0.02323 0.02383 0.02546 0.02783 0.03189 Eigenvalues --- 0.03847 0.04432 0.04824 0.05348 0.05475 Eigenvalues --- 0.05517 0.05529 0.05631 0.05683 0.05690 Eigenvalues --- 0.05725 0.06067 0.06439 0.06549 0.07111 Eigenvalues --- 0.08274 0.10500 0.11380 0.14669 0.15119 Eigenvalues --- 0.15306 0.15506 0.15683 0.15876 0.15910 Eigenvalues --- 0.15924 0.15989 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16013 0.16020 Eigenvalues --- 0.16027 0.16062 0.16086 0.16133 0.16194 Eigenvalues --- 0.17127 0.20455 0.21128 0.21814 0.21989 Eigenvalues --- 0.22001 0.22021 0.22050 0.22147 0.22585 Eigenvalues --- 0.22962 0.23388 0.23575 0.23754 0.24090 Eigenvalues --- 0.25039 0.25546 0.25934 0.26674 0.28375 Eigenvalues --- 0.29344 0.29470 0.29760 0.30443 0.31295 Eigenvalues --- 0.32640 0.33638 0.34034 0.34239 0.34719 Eigenvalues --- 0.34882 0.34973 0.35052 0.35073 0.35130 Eigenvalues --- 0.35179 0.35188 0.35217 0.35293 0.35434 Eigenvalues --- 0.35819 0.35886 0.35927 0.35962 0.35968 Eigenvalues --- 0.35984 0.35992 0.36003 0.36007 0.36012 Eigenvalues --- 0.36014 0.36018 0.36037 0.36271 0.36320 Eigenvalues --- 0.39759 0.41455 0.41743 0.43263 0.43451 Eigenvalues --- 0.43537 0.43751 0.43991 0.44666 0.45144 Eigenvalues --- 0.47023 0.47256 0.47729 0.47963 0.48068 Eigenvalues --- 0.48108 0.48159 0.48402 0.48463 0.48525 Eigenvalues --- 0.49395 0.50871 0.52901 0.58308 0.61468 Eigenvalues --- 0.92885 0.94206 4.95426 Eigenvalue 1 is 5.50D-08 Eigenvector: D94 D92 D90 D95 D93 1 0.34052 0.33456 0.32472 0.31763 0.31168 D91 D85 D84 D83 D120 1 0.30183 -0.19595 -0.19242 -0.18762 -0.17973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 RFO step: Lambda=-1.49399779D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96109 0.03891 Iteration 1 RMS(Cart)= 0.05510422 RMS(Int)= 0.00069272 Iteration 2 RMS(Cart)= 0.00197525 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90450 -0.00003 0.00002 -0.00005 -0.00004 2.90446 R2 2.90226 -0.00001 0.00008 -0.00027 -0.00019 2.90207 R3 2.89854 0.00002 0.00005 -0.00031 -0.00026 2.89828 R4 2.80792 -0.00001 -0.00001 0.00043 0.00042 2.80833 R5 2.06389 0.00003 -0.00003 0.00005 0.00003 2.06392 R6 2.05872 0.00000 0.00002 0.00001 0.00003 2.05875 R7 2.06411 0.00002 -0.00001 -0.00001 -0.00002 2.06409 R8 2.06353 0.00008 -0.00006 0.00008 0.00002 2.06355 R9 2.05769 0.00004 -0.00000 -0.00027 -0.00028 2.05742 R10 2.06380 0.00002 -0.00005 0.00022 0.00017 2.06396 R11 2.06451 0.00002 -0.00001 -0.00003 -0.00004 2.06447 R12 2.06132 0.00002 -0.00003 0.00007 0.00004 2.06136 R13 2.06511 0.00002 -0.00001 0.00003 0.00002 2.06513 R14 2.53507 -0.00010 0.00006 0.00010 0.00016 2.53523 R15 1.92357 0.00002 -0.00000 -0.00009 -0.00009 1.92348 R16 2.93724 -0.00006 0.00009 0.00019 0.00028 2.93752 R17 2.32850 0.00017 -0.00007 -0.00011 -0.00018 2.32832 R18 2.89415 -0.00004 0.00014 -0.00023 -0.00008 2.89406 R19 2.81254 -0.00042 0.00023 -0.00040 -0.00017 2.81238 R20 2.05693 -0.00002 -0.00003 0.00022 0.00019 2.05712 R21 2.63376 0.00010 -0.00004 0.00006 0.00002 2.63378 R22 2.64162 0.00006 0.00007 -0.00059 -0.00051 2.64110 R23 2.63325 -0.00005 0.00003 -0.00003 -0.00000 2.63325 R24 2.04463 0.00004 -0.00004 0.00016 0.00012 2.04476 R25 2.62612 0.00009 -0.00005 0.00011 0.00006 2.62618 R26 2.04755 0.00001 -0.00001 0.00002 0.00001 2.04756 R27 2.63214 -0.00002 0.00002 -0.00008 -0.00006 2.63207 R28 2.04721 0.00001 0.00000 -0.00003 -0.00003 2.04718 R29 2.62584 0.00011 -0.00007 0.00016 0.00010 2.62593 R30 2.04763 0.00001 -0.00000 -0.00001 -0.00001 2.04762 R31 2.04733 0.00006 0.00000 -0.00018 -0.00018 2.04715 R32 2.78897 0.00004 -0.00034 -0.00261 -0.00295 2.78602 R33 2.57091 -0.00015 0.00019 -0.00130 -0.00111 2.56980 R34 2.87098 -0.00019 0.00017 0.00073 0.00090 2.87188 R35 2.05668 0.00009 0.00001 -0.00053 -0.00052 2.05616 R36 2.06059 -0.00011 0.00009 0.00028 0.00037 2.06096 R37 2.63244 0.00002 -0.00017 -0.00101 -0.00118 2.63127 R38 2.64094 -0.00007 0.00014 0.00070 0.00083 2.64177 R39 2.63306 0.00000 0.00012 0.00080 0.00093 2.63398 R40 2.04499 0.00013 -0.00011 -0.00025 -0.00035 2.04464 R41 2.62775 0.00009 -0.00013 -0.00082 -0.00095 2.62679 R42 2.04774 0.00003 0.00001 -0.00002 -0.00002 2.04772 R43 2.63230 0.00012 0.00005 0.00062 0.00068 2.63298 R44 2.04727 0.00001 -0.00001 -0.00000 -0.00001 2.04726 R45 2.62695 0.00005 -0.00011 -0.00068 -0.00079 2.62616 R46 2.04771 0.00001 -0.00000 0.00001 0.00001 2.04772 R47 2.05021 -0.00005 0.00004 0.00023 0.00026 2.05048 R48 2.84395 -0.00023 -0.00000 0.00158 0.00158 2.84553 R49 2.33529 0.00039 -0.00009 -0.00001 -0.00010 2.33519 R50 2.63710 0.00008 -0.00000 -0.00049 -0.00049 2.63661 R51 2.63797 -0.00012 0.00003 0.00018 0.00021 2.63818 R52 2.62749 0.00002 -0.00002 0.00058 0.00055 2.62804 R53 2.04677 -0.00001 0.00001 0.00005 0.00006 2.04683 R54 2.63096 0.00008 0.00001 -0.00045 -0.00044 2.63052 R55 2.04701 0.00001 -0.00001 0.00002 0.00001 2.04702 R56 2.63011 0.00003 -0.00001 0.00013 0.00012 2.63023 R57 2.04711 0.00001 -0.00001 -0.00002 -0.00002 2.04709 R58 2.62937 0.00001 -0.00000 -0.00005 -0.00005 2.62932 R59 2.04702 0.00001 -0.00001 0.00001 0.00001 2.04703 R60 2.04783 0.00001 -0.00001 0.00018 0.00017 2.04801 A1 1.93061 0.00004 -0.00027 0.00117 0.00090 1.93151 A2 1.91514 -0.00005 0.00020 -0.00056 -0.00037 1.91477 A3 1.92445 0.00006 -0.00034 0.00102 0.00068 1.92513 A4 1.91374 0.00001 0.00019 -0.00104 -0.00085 1.91289 A5 1.92736 -0.00009 0.00006 0.00026 0.00032 1.92768 A6 1.85094 0.00004 0.00018 -0.00096 -0.00078 1.85017 A7 1.91623 -0.00003 -0.00001 0.00020 0.00019 1.91642 A8 1.93740 0.00002 -0.00002 -0.00012 -0.00013 1.93727 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-0.08177 D126 0.02188 -0.00001 -0.00007 -0.00143 -0.00150 0.02039 D127 -3.12318 0.00002 0.00014 -0.00140 -0.00125 -3.12444 D128 -3.04504 0.00002 0.00010 -0.00283 -0.00273 -3.04777 D129 0.07588 0.00005 0.00003 -0.00159 -0.00155 0.07433 D130 -0.00752 0.00001 -0.00004 0.00033 0.00030 -0.00723 D131 3.11340 0.00004 -0.00011 0.00158 0.00147 3.11487 D132 -0.01876 0.00000 0.00013 0.00141 0.00154 -0.01722 D133 3.12841 0.00001 0.00013 0.00079 0.00092 3.12933 D134 3.12631 -0.00003 -0.00008 0.00138 0.00130 3.12761 D135 -0.00971 -0.00001 -0.00008 0.00076 0.00067 -0.00903 D136 0.00117 0.00001 -0.00009 -0.00029 -0.00038 0.00079 D137 -3.13480 0.00000 -0.00003 -0.00092 -0.00096 -3.13576 D138 3.13716 -0.00001 -0.00009 0.00033 0.00024 3.13741 D139 0.00120 -0.00001 -0.00003 -0.00030 -0.00033 0.00086 D140 0.01320 -0.00000 -0.00002 -0.00080 -0.00082 0.01238 D141 -3.12682 -0.00001 0.00006 -0.00105 -0.00098 -3.12780 D142 -3.13401 -0.00000 -0.00007 -0.00017 -0.00024 -3.13425 D143 0.00915 -0.00001 0.00001 -0.00042 -0.00040 0.00875 D144 -0.00999 -0.00000 0.00008 0.00078 0.00086 -0.00914 D145 -3.13108 -0.00003 0.00015 -0.00047 -0.00032 -3.13140 D146 3.13004 0.00001 -0.00000 0.00102 0.00102 3.13105 D147 0.00895 -0.00002 0.00007 -0.00023 -0.00016 0.00880 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.269134 0.001800 NO RMS Displacement 0.055634 0.001200 NO Predicted change in Energy=-1.211504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267082 2.706464 1.259629 2 6 0 -3.782895 2.814918 1.029769 3 1 0 -4.169576 3.707342 1.526676 4 1 0 -4.012569 2.884967 -0.032884 5 1 0 -4.298358 1.945710 1.444295 6 6 0 -1.545436 3.945442 0.709573 7 1 0 -0.472133 3.883294 0.900860 8 1 0 -1.703944 4.049055 -0.362569 9 1 0 -1.926133 4.841080 1.205365 10 6 0 -1.980080 2.567604 2.759826 11 1 0 -0.907300 2.481972 2.947702 12 1 0 -2.349621 3.446047 3.290562 13 1 0 -2.476681 1.687386 3.175587 14 7 0 -1.736321 1.472002 0.624880 15 6 0 -1.764235 1.165992 -0.681042 16 6 0 -1.203438 -0.223550 -1.094629 17 6 0 -2.202672 -1.368698 -0.906020 18 6 0 -3.512238 -1.153244 -0.480435 19 6 0 -4.415614 -2.210782 -0.395301 20 6 0 -4.022743 -3.499188 -0.737312 21 6 0 -2.719139 -3.722381 -1.174102 22 6 0 -1.821336 -2.665393 -1.261663 23 1 0 -0.813688 -2.853867 -1.611901 24 1 0 -2.401129 -4.720471 -1.451193 25 1 0 -4.724219 -4.321814 -0.668016 26 1 0 -5.427271 -2.022003 -0.056289 27 1 0 -3.842858 -0.160160 -0.206052 28 7 0 0.161520 -0.558390 -0.605092 29 6 0 1.270345 -0.496179 -1.574727 30 6 0 2.206463 0.695496 -1.459933 31 6 0 1.890666 1.851488 -0.750885 32 6 0 2.774922 2.928526 -0.721160 33 6 0 3.986282 2.861741 -1.399655 34 6 0 4.311160 1.707132 -2.108632 35 6 0 3.428881 0.633754 -2.135345 36 1 0 3.695240 -0.264563 -2.682564 37 1 0 5.256663 1.639072 -2.633606 38 1 0 4.673873 3.698559 -1.374545 39 1 0 2.513741 3.819738 -0.162831 40 1 0 0.959366 1.915407 -0.203833 41 1 0 1.855131 -1.411695 -1.513398 42 1 0 0.820059 -0.495909 -2.568044 43 6 0 0.357376 -0.965260 0.677628 44 6 0 1.704061 -1.503159 1.083220 45 6 0 2.483728 -0.770702 1.978934 46 6 0 3.688538 -1.288471 2.441962 47 6 0 4.112004 -2.548774 2.029639 48 6 0 3.326899 -3.290102 1.151397 49 6 0 2.128582 -2.768571 0.673939 50 1 0 1.520610 -3.358471 -0.002018 51 1 0 3.645190 -4.276690 0.837163 52 1 0 5.047975 -2.953737 2.394940 53 1 0 4.293606 -0.708698 3.128367 54 1 0 2.149808 0.204658 2.311132 55 8 0 -0.537077 -0.906693 1.528248 56 1 0 -1.082008 -0.100768 -2.169426 57 8 0 -2.209929 1.894636 -1.569008 58 1 0 -1.422124 0.721114 1.236021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1836946 0.1341053 0.1025382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.2151103092 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.91D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001198 -0.000497 0.002172 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45676812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2415 2318. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-14 for 3103 3083. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1267.99649449 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000569 -0.000087658 -0.000186801 2 6 -0.000057283 0.000180667 -0.000027175 3 1 0.000027019 0.000010394 -0.000021510 4 1 -0.000039526 -0.000007887 0.000030357 5 1 -0.000024213 -0.000014434 0.000002317 6 6 0.000023664 -0.000012196 -0.000014003 7 1 -0.000101437 0.000021136 -0.000106573 8 1 -0.000053345 0.000090670 0.000082385 9 1 -0.000051702 -0.000018124 0.000016409 10 6 0.000107129 -0.000109148 0.000056748 11 1 0.000020741 -0.000023249 -0.000019143 12 1 0.000024798 -0.000001482 -0.000031978 13 1 -0.000010015 -0.000019046 -0.000018970 14 7 -0.000284956 -0.000149794 0.000309710 15 6 0.000376708 0.000239886 -0.000485520 16 6 -0.000100997 0.000123553 -0.000000199 17 6 -0.000004046 0.000133457 -0.000015419 18 6 0.000011379 -0.000181648 0.000042455 19 6 0.000144278 0.000075350 0.000020164 20 6 -0.000114432 0.000006759 -0.000062264 21 6 -0.000014136 -0.000124797 0.000012307 22 6 0.000088358 0.000086393 0.000017715 23 1 -0.000203218 -0.000104135 -0.000074909 24 1 -0.000021631 0.000016230 0.000003946 25 1 -0.000001010 -0.000023780 -0.000003705 26 1 -0.000007311 0.000004010 0.000016803 27 1 0.000017641 0.000042259 0.000009571 28 7 0.000057756 -0.000465496 -0.000087877 29 6 0.000192523 0.000390647 0.000185112 30 6 -0.000394786 0.000300081 0.000409889 31 6 0.000032507 -0.000187413 -0.000269377 32 6 0.000150181 -0.000095592 -0.000060387 33 6 -0.000030107 0.000184445 0.000204163 34 6 -0.000057139 -0.000115526 -0.000323650 35 6 0.000072109 0.000104927 -0.000031637 36 1 0.000034543 0.000013468 0.000191336 37 1 -0.000026649 0.000080500 0.000075772 38 1 0.000015578 -0.000017301 -0.000023216 39 1 0.000029567 -0.000062706 0.000018640 40 1 -0.000117289 0.000054932 0.000575397 41 1 0.000015640 0.000021939 -0.000301916 42 1 0.000139283 -0.000075377 -0.000076545 43 6 0.000302381 0.000085333 -0.000410285 44 6 -0.000591913 -0.000134673 0.000268295 45 6 0.000117180 0.000064460 -0.000100339 46 6 0.000070849 -0.000006047 0.000073967 47 6 -0.000066012 0.000003457 -0.000061424 48 6 0.000002556 -0.000015056 -0.000026494 49 6 0.000042079 -0.000256620 -0.000022049 50 1 0.000147654 0.000193542 0.000115822 51 1 -0.000015025 0.000004328 0.000004308 52 1 -0.000002502 -0.000013560 -0.000011009 53 1 0.000012009 -0.000013660 -0.000006370 54 1 -0.000021850 -0.000053761 -0.000021791 55 8 0.000076960 -0.000263352 0.000317109 56 1 -0.000080970 -0.000010344 -0.000186495 57 8 -0.000002914 -0.000009835 0.000177469 58 1 0.000142771 0.000140878 -0.000149136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591913 RMS 0.000151114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394471 RMS 0.000203125 Search for a local minimum. Step number 39 out of a maximum of 319 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 29 32 34 36 35 37 38 39 DE= 1.16D-06 DEPred=-1.21D-05 R=-9.55D-02 Trust test=-9.55D-02 RLast= 2.89D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00028 0.00221 0.00324 0.00355 Eigenvalues --- 0.00379 0.00654 0.00739 0.01143 0.01373 Eigenvalues --- 0.01569 0.01738 0.01797 0.01951 0.02045 Eigenvalues --- 0.02164 0.02229 0.02261 0.02269 0.02272 Eigenvalues --- 0.02278 0.02284 0.02290 0.02292 0.02294 Eigenvalues --- 0.02297 0.02300 0.02300 0.02301 0.02304 Eigenvalues --- 0.02305 0.02307 0.02310 0.02311 0.02313 Eigenvalues --- 0.02321 0.02356 0.02570 0.02727 0.03151 Eigenvalues --- 0.03863 0.04088 0.04799 0.05265 0.05464 Eigenvalues --- 0.05520 0.05529 0.05637 0.05684 0.05693 Eigenvalues --- 0.05727 0.06090 0.06245 0.06537 0.07009 Eigenvalues --- 0.07633 0.09205 0.10788 0.14411 0.15066 Eigenvalues --- 0.15322 0.15449 0.15679 0.15855 0.15907 Eigenvalues --- 0.15933 0.15989 0.15994 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16013 0.16013 Eigenvalues --- 0.16026 0.16061 0.16082 0.16110 0.16173 Eigenvalues --- 0.16657 0.20420 0.21639 0.21854 0.21987 Eigenvalues --- 0.21999 0.22023 0.22035 0.22197 0.22871 Eigenvalues --- 0.23061 0.23480 0.23568 0.23969 0.24499 Eigenvalues --- 0.25042 0.25520 0.26055 0.26614 0.28161 Eigenvalues --- 0.29353 0.29439 0.29724 0.30508 0.31157 Eigenvalues --- 0.31928 0.33585 0.33758 0.34297 0.34683 Eigenvalues --- 0.34861 0.35002 0.35052 0.35074 0.35129 Eigenvalues --- 0.35173 0.35183 0.35209 0.35259 0.35499 Eigenvalues --- 0.35794 0.35905 0.35925 0.35963 0.35968 Eigenvalues --- 0.35983 0.35994 0.36002 0.36005 0.36008 Eigenvalues --- 0.36012 0.36026 0.36051 0.36233 0.36314 Eigenvalues --- 0.38141 0.40836 0.41531 0.43342 0.43457 Eigenvalues --- 0.43521 0.43734 0.43902 0.44590 0.45120 Eigenvalues --- 0.46990 0.47171 0.47717 0.47946 0.48003 Eigenvalues --- 0.48071 0.48124 0.48351 0.48488 0.48526 Eigenvalues --- 0.49326 0.50327 0.52750 0.57115 0.62046 Eigenvalues --- 0.92475 0.94119 1.49720 Eigenvalue 1 is 1.44D-06 Eigenvector: D40 D38 D39 D43 D41 1 0.25502 0.25022 0.23909 0.23514 0.23034 D42 D44 D85 D84 D33 1 0.21921 -0.19648 -0.19628 -0.19394 0.18879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 RFO step: Lambda=-7.57004563D-05. EnCoef did 9 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45032 0.31365 0.23603 Iteration 1 RMS(Cart)= 0.12494727 RMS(Int)= 0.00338422 Iteration 2 RMS(Cart)= 0.00705454 RMS(Int)= 0.00011423 Iteration 3 RMS(Cart)= 0.00001756 RMS(Int)= 0.00011401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90446 -0.00006 0.00012 -0.00261 -0.00249 2.90197 R2 2.90207 -0.00001 0.00057 0.00230 0.00287 2.90494 R3 2.89828 0.00019 0.00042 -0.00049 -0.00007 2.89821 R4 2.80833 -0.00022 -0.00030 0.00049 0.00019 2.80852 R5 2.06392 0.00001 -0.00017 -0.00070 -0.00087 2.06305 R6 2.05875 0.00003 0.00008 0.00017 0.00025 2.05900 R7 2.06409 0.00002 -0.00005 -0.00061 -0.00066 2.06343 R8 2.06355 0.00009 -0.00036 -0.00154 -0.00190 2.06165 R9 2.05742 0.00013 0.00015 -0.00169 -0.00154 2.05587 R10 2.06396 -0.00004 -0.00039 -0.00072 -0.00111 2.06285 R11 2.06447 0.00001 -0.00001 -0.00074 -0.00075 2.06372 R12 2.06136 0.00001 -0.00018 -0.00022 -0.00040 2.06097 R13 2.06513 0.00002 -0.00006 -0.00044 -0.00051 2.06462 R14 2.53523 -0.00018 0.00029 -0.00118 -0.00089 2.53434 R15 1.92348 -0.00002 0.00005 -0.00320 -0.00316 1.92032 R16 2.93752 -0.00009 0.00036 -0.00090 -0.00054 2.93698 R17 2.32832 0.00013 -0.00032 0.00049 0.00017 2.32849 R18 2.89406 0.00010 0.00091 -0.00246 -0.00155 2.89251 R19 2.81238 -0.00061 0.00152 0.00147 0.00299 2.81537 R20 2.05712 -0.00001 -0.00029 0.00377 0.00348 2.06060 R21 2.63378 0.00011 -0.00023 -0.00260 -0.00282 2.63096 R22 2.64110 0.00022 0.00073 -0.00183 -0.00109 2.64001 R23 2.63325 -0.00008 0.00019 0.00063 0.00082 2.63407 R24 2.04476 0.00003 -0.00029 -0.00031 -0.00060 2.04416 R25 2.62618 0.00008 -0.00033 -0.00131 -0.00164 2.62454 R26 2.04756 0.00001 -0.00006 -0.00032 -0.00039 2.04717 R27 2.63207 -0.00004 0.00017 -0.00071 -0.00056 2.63152 R28 2.04718 0.00002 0.00002 -0.00047 -0.00045 2.04673 R29 2.62593 0.00012 -0.00045 -0.00038 -0.00083 2.62510 R30 2.04762 0.00001 -0.00002 -0.00030 -0.00032 2.04731 R31 2.04715 0.00005 0.00011 -0.00135 -0.00124 2.04590 R32 2.78602 0.00023 -0.00045 -0.00791 -0.00836 2.77766 R33 2.56980 0.00027 0.00175 -0.00527 -0.00352 2.56628 R34 2.87188 -0.00028 0.00053 -0.00202 -0.00148 2.87039 R35 2.05616 0.00022 0.00036 -0.00296 -0.00261 2.05356 R36 2.06096 -0.00017 0.00035 0.00555 0.00590 2.06686 R37 2.63127 0.00002 -0.00038 -0.00194 -0.00232 2.62895 R38 2.64177 -0.00003 0.00036 0.00089 0.00125 2.64302 R39 2.63398 0.00002 0.00025 -0.00117 -0.00092 2.63306 R40 2.04464 0.00028 -0.00045 -0.00400 -0.00444 2.04020 R41 2.62679 0.00016 -0.00025 -0.00158 -0.00184 2.62495 R42 2.04772 0.00004 0.00006 -0.00007 -0.00001 2.04771 R43 2.63298 0.00020 -0.00006 -0.00224 -0.00230 2.63068 R44 2.04726 0.00001 -0.00004 -0.00049 -0.00053 2.04673 R45 2.62616 0.00005 -0.00024 -0.00019 -0.00043 2.62572 R46 2.04772 0.00002 -0.00003 -0.00045 -0.00048 2.04724 R47 2.05048 -0.00010 0.00008 -0.00033 -0.00025 2.05022 R48 2.84553 -0.00020 -0.00088 0.00423 0.00336 2.84888 R49 2.33519 0.00038 -0.00048 -0.00098 -0.00146 2.33373 R50 2.63661 0.00013 0.00027 0.00183 0.00210 2.63871 R51 2.63818 -0.00020 0.00006 -0.00058 -0.00052 2.63766 R52 2.62804 0.00001 -0.00045 -0.00135 -0.00180 2.62624 R53 2.04683 -0.00004 0.00005 -0.00005 0.00001 2.04684 R54 2.63052 0.00012 0.00027 -0.00024 0.00003 2.63055 R55 2.04702 0.00001 -0.00006 -0.00012 -0.00018 2.04683 R56 2.63023 0.00002 -0.00012 -0.00235 -0.00247 2.62775 R57 2.04709 0.00001 -0.00002 -0.00057 -0.00059 2.04650 R58 2.62932 0.00002 0.00002 0.00029 0.00031 2.62962 R59 2.04703 0.00001 -0.00004 -0.00008 -0.00012 2.04691 R60 2.04801 -0.00008 -0.00015 -0.00086 -0.00102 2.04699 A1 1.93151 0.00002 -0.00213 0.00256 0.00044 1.93195 A2 1.91477 -0.00003 0.00139 0.00077 0.00216 1.91692 A3 1.92513 0.00002 -0.00243 0.00211 -0.00032 1.92482 A4 1.91289 0.00006 0.00162 -0.00544 -0.00382 1.90907 A5 1.92768 -0.00017 0.00019 0.00046 0.00068 1.92835 A6 1.85017 0.00010 0.00154 -0.00067 0.00086 1.85103 A7 1.91642 -0.00005 -0.00019 -0.00139 -0.00158 1.91485 A8 1.93727 0.00004 -0.00002 -0.00087 -0.00089 1.93638 A9 1.93105 -0.00000 0.00014 0.00051 0.00065 1.93170 A10 1.89294 0.00001 0.00018 0.00117 0.00135 1.89429 A11 1.88651 0.00002 0.00008 -0.00079 -0.00071 1.88579 A12 1.89848 -0.00003 -0.00018 0.00140 0.00122 1.89970 A13 1.93180 -0.00008 0.00119 -0.00336 -0.00217 1.92963 A14 1.94023 0.00002 -0.00044 -0.00115 -0.00158 1.93864 A15 1.91261 -0.00002 -0.00068 0.00270 0.00202 1.91463 A16 1.89760 0.00001 -0.00026 0.00149 0.00124 1.89884 A17 1.88572 0.00008 -0.00005 0.00067 0.00062 1.88634 A18 1.89466 -0.00001 0.00024 -0.00026 -0.00003 1.89463 A19 1.93807 0.00004 0.00040 -0.00109 -0.00069 1.93738 A20 1.91730 0.00004 0.00030 0.00053 0.00082 1.91812 A21 1.93909 0.00000 -0.00037 0.00085 0.00048 1.93957 A22 1.88822 -0.00004 -0.00010 -0.00065 -0.00075 1.88747 A23 1.89407 -0.00003 -0.00043 0.00068 0.00025 1.89432 A24 1.88555 -0.00001 0.00020 -0.00034 -0.00014 1.88541 A25 2.21156 -0.00022 -0.00209 -0.00207 -0.00526 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3.06305 -0.00009 -0.00203 0.00189 -0.00014 3.06291 D125 -0.08177 -0.00003 -0.00088 0.00486 0.00398 -0.07779 D126 0.02039 -0.00001 0.00042 -0.00175 -0.00134 0.01905 D127 -3.12444 0.00005 0.00156 0.00122 0.00278 -3.12165 D128 -3.04777 0.00005 0.00213 -0.00430 -0.00217 -3.04994 D129 0.07433 0.00012 0.00104 0.00076 0.00179 0.07612 D130 -0.00723 -0.00001 -0.00038 -0.00054 -0.00091 -0.00814 D131 3.11487 0.00007 -0.00146 0.00452 0.00305 3.11792 D132 -0.01722 0.00001 -0.00007 0.00144 0.00137 -0.01585 D133 3.12933 0.00003 0.00028 0.00241 0.00269 3.13201 D134 3.12761 -0.00004 -0.00122 -0.00155 -0.00276 3.12485 D135 -0.00903 -0.00003 -0.00087 -0.00057 -0.00144 -0.01047 D136 0.00079 -0.00000 -0.00031 0.00115 0.00084 0.00163 D137 -3.13576 0.00000 0.00032 -0.00181 -0.00149 -3.13725 D138 3.13741 -0.00002 -0.00066 0.00018 -0.00048 3.13693 D139 0.00086 -0.00001 -0.00003 -0.00279 -0.00282 -0.00196 D140 0.01238 -0.00001 0.00035 -0.00344 -0.00310 0.00929 D141 -3.12780 -0.00002 0.00093 -0.00277 -0.00185 -3.12965 D142 -3.13425 -0.00001 -0.00028 -0.00048 -0.00076 -3.13501 D143 0.00875 -0.00002 0.00029 0.00019 0.00049 0.00923 D144 -0.00914 0.00002 -0.00000 0.00314 0.00314 -0.00599 D145 -3.13140 -0.00006 0.00110 -0.00184 -0.00075 -3.13214 D146 3.13105 0.00002 -0.00058 0.00248 0.00191 3.13296 D147 0.00880 -0.00005 0.00053 -0.00251 -0.00198 0.00681 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.512737 0.001800 NO RMS Displacement 0.126593 0.001200 NO Predicted change in Energy=-6.135916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258060 2.728698 1.272157 2 6 0 -3.790877 2.709591 1.180815 3 1 0 -4.200720 3.587549 1.683875 4 1 0 -4.119350 2.720803 0.141992 5 1 0 -4.195180 1.820481 1.668991 6 6 0 -1.689489 3.988641 0.599595 7 1 0 -0.602319 4.012422 0.687520 8 1 0 -1.956762 4.023950 -0.454393 9 1 0 -2.088511 4.879001 1.089151 10 6 0 -1.824029 2.696891 2.742781 11 1 0 -0.735432 2.690150 2.829558 12 1 0 -2.200506 3.580097 3.260137 13 1 0 -2.218431 1.813698 3.250801 14 7 0 -1.689505 1.504974 0.649217 15 6 0 -1.816475 1.131698 -0.632630 16 6 0 -1.201661 -0.231488 -1.055962 17 6 0 -2.169987 -1.406940 -0.902498 18 6 0 -3.451787 -1.270889 -0.376356 19 6 0 -4.313606 -2.364341 -0.308812 20 6 0 -3.902751 -3.608708 -0.768859 21 6 0 -2.625603 -3.751355 -1.305246 22 6 0 -1.770527 -2.658892 -1.376581 23 1 0 -0.786510 -2.787926 -1.809222 24 1 0 -2.295710 -4.714730 -1.675123 25 1 0 -4.570110 -4.459919 -0.712790 26 1 0 -5.305283 -2.239468 0.108989 27 1 0 -3.791082 -0.312689 -0.006415 28 7 0 0.168460 -0.550794 -0.565654 29 6 0 1.269797 -0.484690 -1.536848 30 6 0 2.156909 0.745935 -1.460739 31 6 0 1.750364 1.936843 -0.867581 32 6 0 2.586609 3.051348 -0.864200 33 6 0 3.839905 2.989447 -1.459955 34 6 0 4.257140 1.801745 -2.054268 35 6 0 3.422949 0.690548 -2.052540 36 1 0 3.761308 -0.231539 -2.513351 37 1 0 5.236165 1.738840 -2.513845 38 1 0 4.490451 3.855377 -1.455340 39 1 0 2.252178 3.968251 -0.393418 40 1 0 0.782639 2.003264 -0.393570 41 1 0 1.885874 -1.374239 -1.436545 42 1 0 0.813168 -0.543203 -2.528977 43 6 0 0.375634 -0.985167 0.704233 44 6 0 1.732611 -1.518850 1.087049 45 6 0 2.547148 -0.760340 1.930239 46 6 0 3.761686 -1.270402 2.373101 47 6 0 4.163468 -2.547924 1.993293 48 6 0 3.347196 -3.312898 1.167376 49 6 0 2.136333 -2.801009 0.711137 50 1 0 1.503074 -3.407681 0.075293 51 1 0 3.649047 -4.311904 0.877289 52 1 0 5.108144 -2.946468 2.341944 53 1 0 4.391636 -0.671940 3.019779 54 1 0 2.229846 0.227904 2.239894 55 8 0 -0.511292 -0.949184 1.562830 56 1 0 -1.064985 -0.075894 -2.126536 57 8 0 -2.386940 1.787883 -1.505707 58 1 0 -1.336840 0.782004 1.270175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1797332 0.1361622 0.1022868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.1113569844 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.86D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999934 0.000342 -0.005806 -0.009927 Ang= 1.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46263987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2990 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2743 2374. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -1267.99597894 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001296085 0.000245132 -0.000353084 2 6 0.000135689 0.000237226 0.000331989 3 1 0.000217486 0.000047300 0.000346738 4 1 0.000016056 -0.000227609 0.000067667 5 1 -0.000142151 -0.000212491 -0.000005718 6 6 -0.001118031 -0.000818151 -0.000068766 7 1 0.000114397 0.000341794 -0.000502810 8 1 -0.000258421 0.000542953 0.000292260 9 1 0.000126131 -0.000371775 0.000130331 10 6 -0.000157662 -0.000241639 0.000016625 11 1 -0.000002797 0.000060414 -0.000240073 12 1 0.000037388 -0.000048903 0.000140738 13 1 -0.000091746 -0.000272765 -0.000127134 14 7 -0.001004294 -0.001317300 -0.000160409 15 6 -0.001082693 0.001432769 0.000714853 16 6 0.000590443 0.001458740 -0.000212145 17 6 -0.000238493 0.001133034 -0.001158251 18 6 0.000601212 -0.000531545 0.000319759 19 6 0.000714098 0.000460669 -0.000006565 20 6 -0.000363083 -0.000175295 -0.000144419 21 6 -0.000763372 -0.000105330 -0.000223100 22 6 -0.000937530 -0.001104237 0.000839473 23 1 0.000168753 0.000305989 -0.000618660 24 1 -0.000173417 -0.000014415 -0.000021177 25 1 -0.000176870 -0.000093115 0.000032130 26 1 0.000233982 0.000033730 0.000091481 27 1 0.000321842 0.000036331 0.000303693 28 7 0.000224748 -0.001551520 0.001208322 29 6 -0.001428123 0.002518874 0.001485091 30 6 -0.001504563 0.001527064 -0.000517386 31 6 0.000938008 0.000476883 -0.000403781 32 6 0.000210018 -0.000313799 0.000648225 33 6 0.000809481 0.000389345 -0.000450899 34 6 -0.000564663 0.000220282 -0.000314370 35 6 -0.000661882 -0.000591586 0.000288518 36 1 -0.000046551 -0.000225929 0.000135350 37 1 -0.000152083 0.000113609 -0.000115127 38 1 0.000124673 0.000207656 -0.000048159 39 1 0.000067058 0.000154643 -0.000078117 40 1 0.000450534 -0.001168219 0.000903711 41 1 -0.000509302 0.000553724 -0.000784047 42 1 0.001101145 0.000420897 -0.001918346 43 6 0.001243630 -0.000818951 -0.000677350 44 6 0.000720618 -0.000375688 -0.000345678 45 6 -0.000325288 -0.000041556 0.001280264 46 6 0.000026148 -0.000205883 -0.000614033 47 6 0.000502838 0.000330909 -0.000492456 48 6 -0.000785773 -0.000288204 0.000583411 49 6 0.000301759 -0.000138355 0.000460698 50 1 -0.000243143 0.000261612 0.000286515 51 1 -0.000056803 -0.000001400 -0.000073730 52 1 0.000058695 -0.000064015 -0.000236160 53 1 0.000091184 0.000026080 -0.000036483 54 1 0.000021907 0.000172242 0.000036861 55 8 0.000753631 -0.000212960 0.001567050 56 1 -0.000270766 -0.001678337 0.000238891 57 8 0.000426947 -0.000194358 -0.000579237 58 1 0.000412914 -0.000304573 -0.001222975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518874 RMS 0.000642496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005836732 RMS 0.000824953 Search for a local minimum. Step number 40 out of a maximum of 319 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 39 40 DE= 5.16D-04 DEPred=-6.14D-05 R=-8.40D+00 Trust test=-8.40D+00 RLast= 5.30D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 ITU= -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00004 0.00179 0.00212 0.00332 0.00351 Eigenvalues --- 0.00376 0.00659 0.00774 0.01084 0.01264 Eigenvalues --- 0.01565 0.01717 0.01799 0.01947 0.01978 Eigenvalues --- 0.02074 0.02238 0.02252 0.02268 0.02272 Eigenvalues --- 0.02275 0.02283 0.02286 0.02291 0.02295 Eigenvalues --- 0.02297 0.02299 0.02300 0.02301 0.02305 Eigenvalues --- 0.02307 0.02307 0.02310 0.02311 0.02313 Eigenvalues --- 0.02321 0.02380 0.02401 0.02642 0.03202 Eigenvalues --- 0.04021 0.04086 0.04807 0.05215 0.05487 Eigenvalues --- 0.05516 0.05533 0.05608 0.05685 0.05692 Eigenvalues --- 0.05721 0.06065 0.06262 0.06533 0.06984 Eigenvalues --- 0.07597 0.08601 0.10853 0.14187 0.15051 Eigenvalues --- 0.15297 0.15501 0.15699 0.15819 0.15912 Eigenvalues --- 0.15935 0.15984 0.15987 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16013 Eigenvalues --- 0.16019 0.16037 0.16083 0.16117 0.16150 Eigenvalues --- 0.16425 0.20289 0.21402 0.21817 0.21991 Eigenvalues --- 0.22000 0.22025 0.22048 0.22179 0.22507 Eigenvalues --- 0.22926 0.23364 0.23550 0.23927 0.24436 Eigenvalues --- 0.25083 0.25448 0.25644 0.26663 0.28354 Eigenvalues --- 0.29331 0.29430 0.29740 0.30437 0.31827 Eigenvalues --- 0.32054 0.33468 0.33929 0.34344 0.34594 Eigenvalues --- 0.34882 0.35037 0.35052 0.35087 0.35126 Eigenvalues --- 0.35179 0.35208 0.35233 0.35270 0.35653 Eigenvalues --- 0.35814 0.35879 0.35925 0.35943 0.35964 Eigenvalues --- 0.35970 0.35986 0.36004 0.36007 0.36011 Eigenvalues --- 0.36016 0.36022 0.36033 0.36230 0.36313 Eigenvalues --- 0.38767 0.41034 0.41894 0.43367 0.43421 Eigenvalues --- 0.43536 0.43720 0.43980 0.44662 0.45117 Eigenvalues --- 0.46870 0.47293 0.47906 0.47908 0.47996 Eigenvalues --- 0.48076 0.48147 0.48359 0.48497 0.48522 Eigenvalues --- 0.49545 0.51773 0.53631 0.57122 0.62618 Eigenvalues --- 0.92472 0.93997 1.22723 Eigenvalue 1 is 3.88D-05 Eigenvector: D94 D92 D90 D95 D93 1 0.28950 0.28819 0.27694 0.26859 0.26727 D91 D120 D121 D85 D122 1 0.25602 -0.23858 -0.22806 -0.22202 -0.21947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 RFO step: Lambda=-8.92125027D-04. EnCoef did 26 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27265 0.31760 0.17132 0.23843 Iteration 1 RMS(Cart)= 0.09194875 RMS(Int)= 0.00192052 Iteration 2 RMS(Cart)= 0.00393087 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00002526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90197 0.00071 0.00193 0.00000 0.00193 2.90390 R2 2.90494 -0.00074 -0.00154 0.00000 -0.00154 2.90340 R3 2.89821 0.00028 0.00044 0.00000 0.00044 2.89865 R4 2.80852 0.00019 -0.00038 0.00000 -0.00038 2.80814 R5 2.06305 0.00034 0.00047 0.00000 0.00047 2.06351 R6 2.05900 -0.00010 -0.00009 0.00000 -0.00009 2.05890 R7 2.06343 0.00025 0.00043 0.00000 0.00043 2.06386 R8 2.06165 0.00061 0.00102 0.00000 0.00102 2.06267 R9 2.05587 0.00064 0.00123 0.00000 0.00123 2.05710 R10 2.06285 0.00019 0.00044 0.00000 0.00044 2.06329 R11 2.06372 0.00024 0.00053 0.00000 0.00053 2.06425 R12 2.06097 0.00010 0.00012 0.00000 0.00012 2.06108 R13 2.06462 0.00030 0.00031 0.00000 0.00031 2.06493 R14 2.53434 0.00124 0.00096 0.00000 0.00096 2.53530 R15 1.92032 0.00102 0.00233 0.00000 0.00233 1.92266 R16 2.93698 -0.00167 0.00080 0.00000 0.00080 2.93778 R17 2.32849 -0.00060 -0.00047 0.00000 -0.00047 2.32801 R18 2.89251 0.00023 0.00203 0.00000 0.00203 2.89454 R19 2.81537 -0.00158 -0.00067 0.00000 -0.00067 2.81470 R20 2.06060 -0.00123 -0.00279 0.00000 -0.00279 2.05780 R21 2.63096 0.00058 0.00182 0.00000 0.00182 2.63278 R22 2.64001 0.00121 0.00146 0.00000 0.00145 2.64147 R23 2.63407 -0.00036 -0.00041 0.00000 -0.00041 2.63366 R24 2.04416 0.00043 0.00016 0.00000 0.00016 2.04432 R25 2.62454 0.00099 0.00088 0.00000 0.00088 2.62542 R26 2.04717 0.00011 0.00022 0.00000 0.00022 2.04739 R27 2.63152 0.00036 0.00057 0.00000 0.00057 2.63209 R28 2.04673 0.00019 0.00034 0.00000 0.00034 2.04707 R29 2.62510 0.00054 0.00017 0.00000 0.00017 2.62527 R30 2.04731 0.00017 0.00021 0.00000 0.00021 2.04752 R31 2.04590 0.00059 0.00099 0.00000 0.00099 2.04689 R32 2.77766 0.00447 0.00520 0.00000 0.00520 2.78286 R33 2.56628 0.00090 0.00417 0.00000 0.00417 2.57045 R34 2.87039 0.00027 0.00175 0.00000 0.00175 2.87214 R35 2.05356 0.00076 0.00218 0.00000 0.00218 2.05574 R36 2.06686 -0.00173 -0.00389 0.00000 -0.00389 2.06297 R37 2.62895 0.00157 0.00113 0.00000 0.00113 2.63008 R38 2.64302 -0.00051 -0.00042 0.00000 -0.00042 2.64260 R39 2.63306 0.00058 0.00106 0.00000 0.00106 2.63411 R40 2.04020 0.00153 0.00273 0.00000 0.00273 2.04292 R41 2.62495 0.00105 0.00094 0.00000 0.00094 2.62590 R42 2.04771 0.00003 0.00007 0.00000 0.00007 2.04778 R43 2.63068 0.00104 0.00171 0.00000 0.00171 2.63239 R44 2.04673 0.00024 0.00034 0.00000 0.00034 2.04707 R45 2.62572 0.00039 -0.00005 0.00000 -0.00005 2.62568 R46 2.04724 0.00019 0.00032 0.00000 0.00032 2.04756 R47 2.05022 -0.00001 0.00030 0.00000 0.00030 2.05052 R48 2.84888 -0.00087 -0.00310 0.00000 -0.00310 2.84579 R49 2.33373 0.00116 0.00056 0.00000 0.00056 2.33430 R50 2.63871 -0.00064 -0.00132 0.00000 -0.00132 2.63738 R51 2.63766 -0.00035 0.00047 0.00000 0.00047 2.63813 R52 2.62624 0.00081 0.00094 0.00000 0.00094 2.62718 R53 2.04684 0.00006 0.00006 0.00000 0.00006 2.04690 R54 2.63055 0.00028 0.00019 0.00000 0.00019 2.63074 R55 2.04683 0.00010 0.00007 0.00000 0.00007 2.04691 R56 2.62775 0.00102 0.00169 0.00000 0.00169 2.62945 R57 2.04650 0.00024 0.00040 0.00000 0.00040 2.04691 R58 2.62962 0.00007 -0.00021 0.00000 -0.00022 2.62941 R59 2.04691 0.00008 0.00005 0.00000 0.00005 2.04696 R60 2.04699 0.00032 0.00061 0.00000 0.00061 2.04760 A1 1.93195 -0.00012 -0.00234 0.00000 -0.00233 1.92962 A2 1.91692 -0.00025 -0.00021 0.00000 -0.00022 1.91671 A3 1.92482 0.00040 -0.00213 0.00000 -0.00212 1.92269 A4 1.90907 0.00051 0.00429 0.00000 0.00429 1.91336 A5 1.92835 -0.00040 -0.00025 0.00000 -0.00023 1.92812 A6 1.85103 -0.00014 0.00081 0.00000 0.00081 1.85184 A7 1.91485 0.00022 0.00098 0.00000 0.00098 1.91583 A8 1.93638 0.00023 0.00061 0.00000 0.00061 1.93699 A9 1.93170 -0.00008 -0.00034 0.00000 -0.00034 1.93136 A10 1.89429 -0.00021 -0.00083 0.00000 -0.00083 1.89347 A11 1.88579 -0.00003 0.00060 0.00000 0.00060 1.88639 A12 1.89970 -0.00014 -0.00105 0.00000 -0.00105 1.89865 A13 1.92963 0.00022 0.00276 0.00000 0.00276 1.93239 A14 1.93864 0.00035 0.00074 0.00000 0.00074 1.93938 A15 1.91463 -0.00063 -0.00213 0.00000 -0.00213 1.91250 A16 1.89884 -0.00019 -0.00117 0.00000 -0.00117 1.89767 A17 1.88634 0.00014 -0.00052 0.00000 -0.00053 1.88581 A18 1.89463 0.00010 0.00026 0.00000 0.00026 1.89490 A19 1.93738 0.00002 0.00087 0.00000 0.00088 1.93825 A20 1.91812 -0.00010 -0.00033 0.00000 -0.00033 1.91779 A21 1.93957 0.00010 -0.00069 0.00000 -0.00069 1.93888 A22 1.88747 0.00007 0.00047 0.00000 0.00047 1.88793 A23 1.89432 -0.00008 -0.00058 0.00000 -0.00058 1.89373 A24 1.88541 -0.00001 0.00028 0.00000 0.00028 1.88569 A25 2.20630 0.00058 0.00174 0.00000 0.00196 2.20826 A26 2.05154 -0.00066 0.00340 0.00000 0.00362 2.05516 A27 2.00302 0.00014 0.00454 0.00000 0.00476 2.00779 A28 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D129 0.07612 0.00015 -0.00048 0.00000 -0.00048 0.07564 D130 -0.00814 0.00005 0.00033 0.00000 0.00033 -0.00782 D131 3.11792 0.00015 -0.00348 0.00000 -0.00348 3.11444 D132 -0.01585 0.00004 -0.00084 0.00000 -0.00084 -0.01669 D133 3.13201 0.00000 -0.00154 0.00000 -0.00154 3.13047 D134 3.12485 0.00006 0.00097 0.00000 0.00097 3.12582 D135 -0.01047 0.00002 0.00027 0.00000 0.00027 -0.01021 D136 0.00163 -0.00003 -0.00098 0.00000 -0.00098 0.00065 D137 -3.13725 0.00000 0.00127 0.00000 0.00127 -3.13598 D138 3.13693 0.00001 -0.00028 0.00000 -0.00028 3.13665 D139 -0.00196 0.00004 0.00197 0.00000 0.00197 0.00002 D140 0.00929 0.00003 0.00249 0.00000 0.00249 0.01177 D141 -3.12965 -0.00003 0.00214 0.00000 0.00214 -3.12751 D142 -3.13501 -0.00000 0.00023 0.00000 0.00023 -3.13478 D143 0.00923 -0.00006 -0.00011 0.00000 -0.00011 0.00912 D144 -0.00599 -0.00004 -0.00216 0.00000 -0.00216 -0.00816 D145 -3.13214 -0.00014 0.00161 0.00000 0.00161 -3.13053 D146 3.13296 0.00001 -0.00182 0.00000 -0.00182 3.13114 D147 0.00681 -0.00008 0.00195 0.00000 0.00195 0.00876 Item Value Threshold Converged? Maximum Force 0.005837 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.421043 0.001800 NO RMS Displacement 0.092560 0.001200 NO Predicted change in Energy=-4.603437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288047 2.708195 1.252663 2 6 0 -3.811414 2.756998 1.056842 3 1 0 -4.218542 3.643891 1.546798 4 1 0 -4.067586 2.798602 -0.001322 5 1 0 -4.285102 1.877880 1.499066 6 6 0 -1.627297 3.961732 0.658849 7 1 0 -0.548355 3.944109 0.823133 8 1 0 -1.816856 4.035788 -0.410529 9 1 0 -2.029112 4.852595 1.145715 10 6 0 -1.958710 2.611279 2.747650 11 1 0 -0.879403 2.565187 2.909529 12 1 0 -2.343837 3.487935 3.269889 13 1 0 -2.414505 1.724109 3.193969 14 7 0 -1.730314 1.480949 0.627357 15 6 0 -1.786497 1.150486 -0.671716 16 6 0 -1.201297 -0.229304 -1.084658 17 6 0 -2.184316 -1.389754 -0.902407 18 6 0 -3.483075 -1.210164 -0.431233 19 6 0 -4.364985 -2.286060 -0.347487 20 6 0 -3.960238 -3.556879 -0.736565 21 6 0 -2.667293 -3.744107 -1.219517 22 6 0 -1.791666 -2.669061 -1.306208 23 1 0 -0.793225 -2.830236 -1.694012 24 1 0 -2.341407 -4.728203 -1.534676 25 1 0 -4.644484 -4.393916 -0.668442 26 1 0 -5.368934 -2.125580 0.026890 27 1 0 -3.821602 -0.230986 -0.119916 28 7 0 0.168750 -0.551029 -0.596806 29 6 0 1.273651 -0.463877 -1.566456 30 6 0 2.192693 0.740430 -1.443925 31 6 0 1.854617 1.892676 -0.740309 32 6 0 2.721502 2.983736 -0.707238 33 6 0 3.936850 2.935804 -1.379192 34 6 0 4.285135 1.784784 -2.082260 35 6 0 3.420729 0.697349 -2.111459 36 1 0 3.704405 -0.197019 -2.656486 37 1 0 5.234267 1.731558 -2.602204 38 1 0 4.611338 3.782975 -1.350448 39 1 0 2.442415 3.871153 -0.151476 40 1 0 0.918810 1.943850 -0.201463 41 1 0 1.873100 -1.370055 -1.512406 42 1 0 0.819447 -0.464016 -2.559159 43 6 0 0.374479 -0.965269 0.682368 44 6 0 1.722365 -1.511625 1.072894 45 6 0 2.511057 -0.791016 1.970951 46 6 0 3.715925 -1.318268 2.421585 47 6 0 4.131442 -2.576336 1.994226 48 6 0 3.338364 -3.305662 1.113756 49 6 0 2.139018 -2.774857 0.649134 50 1 0 1.523256 -3.354627 -0.028191 51 1 0 3.650318 -4.290522 0.788077 52 1 0 5.067812 -2.988689 2.349819 53 1 0 4.327443 -0.748445 3.110511 54 1 0 2.181827 0.181657 2.315584 55 8 0 -0.512133 -0.908413 1.540590 56 1 0 -1.076745 -0.101977 -2.158936 57 8 0 -2.279913 1.851067 -1.556805 58 1 0 -1.395361 0.744926 1.244795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1820761 0.1349962 0.1021312 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.4306893551 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.87D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.002488 0.004510 0.004574 Ang= -0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45536448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3424 2224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 3435 3426. Error on total polarization charges = 0.02384 SCF Done: E(RB3LYP) = -1267.99645056 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000207746 0.000261714 0.000067790 2 6 0.000194398 -0.000000460 0.000106696 3 1 0.000133108 -0.000018012 0.000145589 4 1 0.000073462 -0.000096622 -0.000022134 5 1 -0.000034709 -0.000115265 0.000002510 6 6 -0.000332160 -0.000338933 -0.000097876 7 1 -0.000050228 0.000070723 -0.000395374 8 1 -0.000046536 0.000142245 0.000102481 9 1 0.000127188 -0.000092970 0.000101236 10 6 -0.000194969 0.000009934 0.000116133 11 1 -0.000006904 0.000059477 -0.000072561 12 1 0.000052925 0.000001342 0.000066799 13 1 -0.000027857 -0.000111092 -0.000015117 14 7 -0.000533468 -0.000480824 -0.000382853 15 6 -0.000231626 0.000047072 -0.000055215 16 6 0.000375775 0.000318973 -0.000293180 17 6 -0.000209126 0.000429487 -0.000707447 18 6 0.000302840 -0.000133916 0.000057137 19 6 0.000320505 0.000226242 0.000042580 20 6 -0.000259895 -0.000043896 -0.000104433 21 6 -0.000265537 -0.000197020 0.000048530 22 6 -0.000051696 -0.000205414 0.000162382 23 1 -0.000105539 -0.000021249 -0.000156258 24 1 -0.000049339 0.000016034 -0.000036128 25 1 -0.000032290 -0.000051378 0.000009101 26 1 0.000086968 0.000005539 0.000043217 27 1 0.000212838 0.000019741 0.000105071 28 7 0.000533007 -0.000862734 0.000474835 29 6 -0.000570975 0.001004642 0.000085047 30 6 -0.000920266 0.000882102 0.000361846 31 6 0.000307349 0.000005859 -0.000381162 32 6 0.000275498 -0.000320430 0.000208416 33 6 0.000255167 0.000100932 -0.000199908 34 6 -0.000218008 0.000061022 -0.000272697 35 6 -0.000243423 -0.000148546 0.000152966 36 1 0.000057619 -0.000051872 0.000135337 37 1 -0.000076322 0.000074032 -0.000003990 38 1 0.000040175 0.000102359 0.000043328 39 1 0.000014999 0.000031342 0.000027115 40 1 0.000113764 -0.000446282 0.000868777 41 1 -0.000240331 0.000013514 -0.000370115 42 1 0.000513918 0.000078890 -0.000823344 43 6 0.000320691 0.000211235 -0.000184553 44 6 -0.000142268 -0.000085549 0.000064170 45 6 -0.000025977 -0.000047780 0.000420601 46 6 0.000010150 -0.000012100 -0.000175397 47 6 0.000137749 0.000076395 -0.000219901 48 6 -0.000226382 -0.000116899 0.000203753 49 6 0.000206284 -0.000100141 0.000196202 50 1 -0.000017141 0.000242252 0.000048482 51 1 -0.000030358 0.000004676 -0.000033131 52 1 0.000006987 -0.000022349 -0.000086759 53 1 0.000051988 0.000015272 -0.000018431 54 1 -0.000004681 0.000029886 -0.000085199 55 8 0.000259434 -0.000382162 0.000974166 56 1 0.000044469 -0.000429399 0.000185725 57 8 -0.000128766 0.000331461 0.000003864 58 1 0.000039775 0.000058904 -0.000438719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004642 RMS 0.000273430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002634264 RMS 0.000405496 Search for a local minimum. Step number 41 out of a maximum of 319 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 29 32 34 36 35 37 38 39 40 41 DE= -4.72D-04 DEPred=-4.60D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 8.4090D-02 1.2142D+00 Trust test= 1.02D+00 RLast= 4.05D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 ITU= 0 Eigenvalues --- 0.00020 0.00148 0.00226 0.00333 0.00350 Eigenvalues --- 0.00373 0.00652 0.00765 0.00926 0.01189 Eigenvalues --- 0.01560 0.01721 0.01789 0.01933 0.01972 Eigenvalues --- 0.02072 0.02223 0.02250 0.02262 0.02273 Eigenvalues --- 0.02275 0.02282 0.02285 0.02291 0.02294 Eigenvalues --- 0.02297 0.02299 0.02300 0.02302 0.02305 Eigenvalues --- 0.02307 0.02307 0.02310 0.02312 0.02315 Eigenvalues --- 0.02320 0.02370 0.02392 0.02696 0.03204 Eigenvalues --- 0.03968 0.04035 0.04787 0.05211 0.05479 Eigenvalues --- 0.05526 0.05532 0.05605 0.05685 0.05695 Eigenvalues --- 0.05725 0.06081 0.06205 0.06536 0.06976 Eigenvalues --- 0.07431 0.07973 0.10930 0.13650 0.15089 Eigenvalues --- 0.15336 0.15491 0.15696 0.15837 0.15911 Eigenvalues --- 0.15931 0.15976 0.15990 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16020 0.16043 0.16086 0.16137 0.16177 Eigenvalues --- 0.16383 0.20167 0.21516 0.21808 0.21988 Eigenvalues --- 0.22000 0.22021 0.22058 0.22193 0.22627 Eigenvalues --- 0.22936 0.23307 0.23551 0.23945 0.24716 Eigenvalues --- 0.25104 0.25576 0.25871 0.26695 0.28334 Eigenvalues --- 0.29310 0.29350 0.29708 0.30436 0.31787 Eigenvalues --- 0.32019 0.33419 0.33963 0.34260 0.34565 Eigenvalues --- 0.34907 0.35037 0.35052 0.35086 0.35128 Eigenvalues --- 0.35176 0.35208 0.35232 0.35265 0.35694 Eigenvalues --- 0.35801 0.35892 0.35920 0.35953 0.35964 Eigenvalues --- 0.35974 0.35986 0.36004 0.36007 0.36011 Eigenvalues --- 0.36016 0.36021 0.36034 0.36208 0.36319 Eigenvalues --- 0.39004 0.40543 0.42213 0.43230 0.43425 Eigenvalues --- 0.43524 0.43676 0.43951 0.44708 0.45043 Eigenvalues --- 0.46046 0.47171 0.47631 0.47911 0.47986 Eigenvalues --- 0.48077 0.48146 0.48360 0.48504 0.48529 Eigenvalues --- 0.49114 0.50964 0.53994 0.56773 0.62424 Eigenvalues --- 0.89162 0.93176 0.95963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 RFO step: Lambda=-2.30828814D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31414 0.00000 0.29328 0.39258 0.00000 Iteration 1 RMS(Cart)= 0.03166568 RMS(Int)= 0.00017210 Iteration 2 RMS(Cart)= 0.00039114 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90390 0.00025 0.00040 0.00000 0.00040 2.90430 R2 2.90340 -0.00033 -0.00084 0.00000 -0.00084 2.90256 R3 2.89865 -0.00012 -0.00015 0.00000 -0.00015 2.89850 R4 2.80814 0.00014 -0.00003 0.00000 -0.00003 2.80811 R5 2.06351 0.00019 0.00027 0.00000 0.00027 2.06378 R6 2.05890 -0.00011 -0.00012 0.00000 -0.00012 2.05879 R7 2.06386 0.00012 0.00017 0.00000 0.00017 2.06403 R8 2.06267 0.00039 0.00060 0.00000 0.00060 2.06327 R9 2.05710 0.00017 0.00032 0.00000 0.00032 2.05743 R10 2.06329 0.00016 0.00039 0.00000 0.00039 2.06369 R11 2.06425 0.00009 0.00017 0.00000 0.00017 2.06441 R12 2.06108 0.00008 0.00017 0.00000 0.00017 2.06126 R13 2.06493 0.00011 0.00013 0.00000 0.00013 2.06506 R14 2.53530 0.00023 -0.00011 0.00000 -0.00011 2.53519 R15 1.92266 0.00027 0.00060 0.00000 0.00060 1.92326 R16 2.93778 -0.00108 -0.00029 0.00000 -0.00029 2.93749 R17 2.32801 0.00022 0.00028 0.00000 0.00028 2.32829 R18 2.89454 -0.00017 -0.00030 0.00000 -0.00030 2.89425 R19 2.81470 -0.00134 -0.00153 0.00000 -0.00153 2.81317 R20 2.05780 -0.00033 -0.00054 0.00000 -0.00054 2.05726 R21 2.63278 0.00017 0.00068 0.00000 0.00068 2.63346 R22 2.64147 0.00038 -0.00005 0.00000 -0.00005 2.64142 R23 2.63366 -0.00018 -0.00028 0.00000 -0.00028 2.63338 R24 2.04432 0.00024 0.00025 0.00000 0.00025 2.04457 R25 2.62542 0.00040 0.00050 0.00000 0.00050 2.62592 R26 2.04739 0.00005 0.00011 0.00000 0.00011 2.04750 R27 2.63209 0.00009 0.00002 0.00000 0.00002 2.63210 R28 2.04707 0.00006 0.00008 0.00000 0.00008 2.04716 R29 2.62527 0.00033 0.00042 0.00000 0.00042 2.62568 R30 2.04752 0.00006 0.00007 0.00000 0.00007 2.04759 R31 2.04689 0.00013 0.00024 0.00000 0.00024 2.04714 R32 2.78286 0.00146 0.00333 0.00000 0.00333 2.78618 R33 2.57045 -0.00025 -0.00001 0.00000 -0.00001 2.57044 R34 2.87214 -0.00038 -0.00053 0.00000 -0.00053 2.87161 R35 2.05574 0.00043 0.00049 0.00000 0.00049 2.05623 R36 2.06297 -0.00081 -0.00153 0.00000 -0.00153 2.06144 R37 2.63008 0.00059 0.00128 0.00000 0.00128 2.63135 R38 2.64260 -0.00026 -0.00090 0.00000 -0.00090 2.64170 R39 2.63411 0.00009 -0.00045 0.00000 -0.00045 2.63366 R40 2.04292 0.00090 0.00131 0.00000 0.00131 2.04424 R41 2.62590 0.00050 0.00099 0.00000 0.00099 2.62689 R42 2.04778 0.00002 -0.00003 0.00000 -0.00003 2.04775 R43 2.63239 0.00056 0.00014 0.00000 0.00014 2.63253 R44 2.04707 0.00008 0.00014 0.00000 0.00014 2.04721 R45 2.62568 0.00020 0.00064 0.00000 0.00064 2.62632 R46 2.04756 0.00008 0.00010 0.00000 0.00010 2.04767 R47 2.05052 -0.00010 -0.00014 0.00000 -0.00014 2.05039 R48 2.84579 -0.00031 -0.00080 0.00000 -0.00080 2.84499 R49 2.33430 0.00084 0.00065 0.00000 0.00065 2.33495 R50 2.63738 -0.00007 -0.00034 0.00000 -0.00034 2.63705 R51 2.63813 -0.00024 -0.00005 0.00000 -0.00005 2.63808 R52 2.62718 0.00029 0.00038 0.00000 0.00038 2.62755 R53 2.04690 -0.00004 -0.00007 0.00000 -0.00007 2.04683 R54 2.63074 0.00012 0.00002 0.00000 0.00002 2.63077 R55 2.04691 0.00005 0.00007 0.00000 0.00007 2.04698 R56 2.62945 0.00030 0.00049 0.00000 0.00049 2.62994 R57 2.04691 0.00009 0.00013 0.00000 0.00013 2.04704 R58 2.62941 0.00004 -0.00004 0.00000 -0.00004 2.62937 R59 2.04696 0.00004 0.00004 0.00000 0.00004 2.04700 R60 2.04760 0.00002 0.00021 0.00000 0.00021 2.04781 A1 1.92962 0.00011 0.00095 0.00000 0.00095 1.93057 A2 1.91671 -0.00026 -0.00118 0.00000 -0.00118 1.91552 A3 1.92269 0.00039 0.00141 0.00000 0.00141 1.92410 A4 1.91336 0.00014 0.00001 0.00000 0.00001 1.91337 A5 1.92812 -0.00031 -0.00043 0.00000 -0.00043 1.92769 A6 1.85184 -0.00008 -0.00084 0.00000 -0.00084 1.85100 A7 1.91583 0.00009 0.00033 0.00000 0.00033 1.91616 A8 1.93699 0.00005 0.00025 0.00000 0.00025 1.93723 A9 1.93136 -0.00002 -0.00018 0.00000 -0.00018 1.93118 A10 1.89347 -0.00007 -0.00030 0.00000 -0.00030 1.89317 A11 1.88639 -0.00004 0.00006 0.00000 0.00006 1.88646 A12 1.89865 -0.00002 -0.00017 0.00000 -0.00017 1.89848 A13 1.93239 -0.00014 -0.00035 0.00000 -0.00035 1.93204 A14 1.93938 0.00012 0.00050 0.00000 0.00050 1.93988 A15 1.91250 -0.00012 0.00002 0.00000 0.00002 1.91252 A16 1.89767 0.00001 -0.00002 0.00000 -0.00002 1.89765 A17 1.88581 0.00012 0.00001 0.00000 0.00001 1.88582 A18 1.89490 0.00001 -0.00017 0.00000 -0.00017 1.89473 A19 1.93825 -0.00005 -0.00004 0.00000 -0.00004 1.93821 A20 1.91779 -0.00005 -0.00026 0.00000 -0.00026 1.91753 A21 1.93888 0.00005 0.00006 0.00000 0.00006 1.93894 A22 1.88793 0.00004 0.00012 0.00000 0.00012 1.88806 A23 1.89373 0.00001 0.00015 0.00000 0.00015 1.89388 A24 1.88569 -0.00000 -0.00003 0.00000 -0.00003 1.88566 A25 2.20826 0.00075 0.00219 0.00000 0.00224 2.21050 A26 2.05516 -0.00031 0.00098 0.00000 0.00102 2.05618 A27 2.00779 -0.00040 -0.00010 0.00000 -0.00006 2.00773 A28 2.04885 -0.00230 -0.00393 0.00000 -0.00393 2.04493 A29 2.18018 0.00137 0.00139 0.00000 0.00139 2.18157 A30 2.05405 0.00093 0.00255 0.00000 0.00255 2.05660 A31 1.98147 0.00009 0.00118 0.00000 0.00118 1.98266 A32 2.03863 -0.00186 -0.00575 0.00000 -0.00575 2.03288 A33 1.77351 0.00059 0.00147 0.00000 0.00147 1.77497 A34 1.96893 0.00108 0.00174 0.00000 0.00174 1.97067 A35 1.85394 -0.00027 -0.00109 0.00000 -0.00109 1.85285 A36 1.81643 0.00051 0.00311 0.00000 0.00311 1.81954 A37 2.14224 -0.00139 -0.00409 0.00000 -0.00409 2.13815 A38 2.07001 0.00139 0.00396 0.00000 0.00396 2.07397 A39 2.06864 -0.00000 -0.00017 0.00000 -0.00017 2.06848 A40 2.10680 0.00002 -0.00012 0.00000 -0.00012 2.10668 A41 2.10100 -0.00001 0.00044 0.00000 0.00044 2.10144 A42 2.07537 -0.00001 -0.00032 0.00000 -0.00032 2.07506 A43 2.10014 0.00008 0.00029 0.00000 0.00029 2.10043 A44 2.08609 -0.00012 -0.00048 0.00000 -0.00048 2.08560 A45 2.09696 0.00004 0.00019 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-3.11688 0.00021 0.00164 0.00000 0.00164 -3.11524 D19 3.13167 0.00008 0.00267 0.00000 0.00267 3.13434 D20 -1.06342 0.00007 0.00263 0.00000 0.00263 -1.06079 D21 1.02229 0.00007 0.00247 0.00000 0.00247 1.02475 D22 -1.02820 0.00015 0.00309 0.00000 0.00309 -1.02511 D23 1.05990 0.00013 0.00305 0.00000 0.00305 1.06295 D24 -3.13758 0.00014 0.00289 0.00000 0.00289 -3.13469 D25 1.05407 -0.00019 0.00211 0.00000 0.00211 1.05618 D26 -3.14102 -0.00020 0.00207 0.00000 0.00207 -3.13895 D27 -1.05531 -0.00020 0.00191 0.00000 0.00191 -1.05341 D28 1.06995 0.00021 0.00266 0.00000 0.00265 1.07260 D29 -1.89696 -0.00007 -0.02232 0.00000 -0.02231 -1.91927 D30 -1.06702 0.00001 0.00080 0.00000 0.00080 -1.06622 D31 2.24926 -0.00027 -0.02417 0.00000 -0.02417 2.22509 D32 -3.13958 0.00005 0.00150 0.00000 0.00150 -3.13808 D33 0.17670 -0.00022 -0.02347 0.00000 -0.02347 0.15323 D34 -3.08207 -0.00031 -0.00662 0.00000 -0.00662 -3.08869 D35 0.04431 -0.00014 -0.00581 0.00000 -0.00581 0.03849 D36 -0.11106 -0.00004 0.01783 0.00000 0.01783 -0.09323 D37 3.01531 0.00014 0.01864 0.00000 0.01864 3.03395 D38 1.46571 -0.00007 -0.03098 0.00000 -0.03098 1.43473 D39 -0.87180 0.00018 -0.02876 0.00000 -0.02876 -0.90056 D40 -2.83454 -0.00001 -0.03093 0.00000 -0.03093 -2.86547 D41 -1.66179 -0.00024 -0.03172 0.00000 -0.03172 -1.69352 D42 2.28389 0.00001 -0.02951 0.00000 -0.02951 2.25438 D43 0.32115 -0.00018 -0.03167 0.00000 -0.03167 0.28947 D44 0.01706 0.00064 0.02823 0.00000 0.02823 0.04530 D45 3.08477 0.00067 0.02361 0.00000 0.02361 3.10838 D46 2.38696 -0.00095 0.02260 0.00000 0.02261 2.40957 D47 -0.82852 -0.00092 0.01798 0.00000 0.01798 -0.81053 D48 -1.91705 0.00005 0.02655 0.00000 0.02655 -1.89050 D49 1.15065 0.00008 0.02193 0.00000 0.02193 1.17258 D50 -1.82175 -0.00021 0.00482 0.00000 0.00482 -1.81693 D51 1.36859 -0.00058 0.00047 0.00000 0.00047 1.36906 D52 2.11839 0.00046 0.00723 0.00000 0.00724 2.12563 D53 -0.97445 0.00008 0.00289 0.00000 0.00289 -0.97157 D54 0.11646 -0.00003 0.00589 0.00000 0.00590 0.12236 D55 -2.97638 -0.00040 0.00155 0.00000 0.00155 -2.97483 D56 3.08279 0.00004 -0.00489 0.00000 -0.00489 3.07789 D57 -0.06345 0.00004 -0.00481 0.00000 -0.00481 -0.06826 D58 0.01502 -0.00005 -0.00045 0.00000 -0.00045 0.01457 D59 -3.13122 -0.00005 -0.00037 0.00000 -0.00037 -3.13159 D60 -3.08975 0.00008 0.00535 0.00000 0.00534 -3.08441 D61 0.05027 0.00007 0.00583 0.00000 0.00582 0.05610 D62 -0.01888 0.00005 0.00073 0.00000 0.00073 -0.01816 D63 3.12114 0.00004 0.00121 0.00000 0.00121 3.12235 D64 -0.00209 0.00002 -0.00003 0.00000 -0.00003 -0.00211 D65 3.13577 0.00001 -0.00020 0.00000 -0.00020 3.13557 D66 -3.13910 0.00002 -0.00010 0.00000 -0.00011 -3.13921 D67 -0.00124 0.00001 -0.00028 0.00000 -0.00028 -0.00152 D68 -0.00732 0.00001 0.00023 0.00000 0.00023 -0.00709 D69 3.13801 -0.00001 0.00005 0.00000 0.00005 3.13805 D70 3.13803 0.00002 0.00041 0.00000 0.00041 3.13844 D71 0.00017 0.00000 0.00023 0.00000 0.00023 0.00039 D72 0.00350 -0.00002 0.00005 0.00000 0.00005 0.00355 D73 -3.13210 -0.00001 -0.00074 0.00000 -0.00074 -3.13284 D74 3.14137 0.00000 0.00023 0.00000 0.00023 -3.14159 D75 0.00576 0.00001 -0.00056 0.00000 -0.00056 0.00520 D76 0.00978 -0.00002 -0.00054 0.00000 -0.00054 0.00925 D77 -3.13025 -0.00000 -0.00101 0.00000 -0.00101 -3.13127 D78 -3.13777 -0.00002 0.00025 0.00000 0.00025 -3.13752 D79 0.00538 -0.00001 -0.00022 0.00000 -0.00023 0.00515 D80 1.83199 -0.00073 0.01831 0.00000 0.01832 1.85031 D81 -2.28793 -0.00047 0.02011 0.00000 0.02011 -2.26782 D82 -0.29624 -0.00010 0.02058 0.00000 0.02059 -0.27565 D83 -1.35873 -0.00049 0.02258 0.00000 0.02257 -1.33615 D84 0.80453 -0.00023 0.02437 0.00000 0.02437 0.82890 D85 2.79623 0.00014 0.02485 0.00000 0.02484 2.82107 D86 2.95458 -0.00006 0.00597 0.00000 0.00597 2.96056 D87 -0.18700 0.00018 0.00681 0.00000 0.00681 -0.18018 D88 -0.13625 -0.00041 0.00146 0.00000 0.00146 -0.13479 D89 3.00536 -0.00017 0.00230 0.00000 0.00230 3.00766 D90 -0.30617 0.00005 -0.02543 0.00000 -0.02543 -0.33160 D91 2.87290 -0.00003 -0.02637 0.00000 -0.02637 2.84653 D92 -2.47408 -0.00009 -0.02736 0.00000 -0.02736 -2.50145 D93 0.70499 -0.00017 -0.02830 0.00000 -0.02830 0.67669 D94 1.80076 0.00004 -0.02666 0.00000 -0.02666 1.77409 D95 -1.30335 -0.00004 -0.02761 0.00000 -0.02761 -1.33096 D96 -3.09909 -0.00014 -0.00108 0.00000 -0.00108 -3.10017 D97 0.05688 -0.00027 -0.00081 0.00000 -0.00081 0.05606 D98 0.00474 -0.00007 -0.00012 0.00000 -0.00012 0.00462 D99 -3.12247 -0.00020 0.00014 0.00000 0.00014 -3.12233 D100 3.09871 0.00013 0.00120 0.00000 0.00120 3.09992 D101 -0.04642 0.00010 -0.00028 0.00000 -0.00028 -0.04670 D102 -0.00719 0.00008 0.00036 0.00000 0.00036 -0.00683 D103 3.13086 0.00005 -0.00113 0.00000 -0.00113 3.12973 D104 0.00129 0.00001 -0.00092 0.00000 -0.00092 0.00037 D105 -3.13822 -0.00005 -0.00082 0.00000 -0.00082 -3.13904 D106 3.12861 0.00014 -0.00118 0.00000 -0.00118 3.12743 D107 -0.01090 0.00008 -0.00108 0.00000 -0.00108 -0.01197 D108 -0.00495 0.00005 0.00172 0.00000 0.00172 -0.00323 D109 -3.13826 -0.00005 -0.00077 0.00000 -0.00077 -3.13903 D110 3.13455 0.00010 0.00161 0.00000 0.00161 3.13616 D111 0.00124 -0.00000 -0.00088 0.00000 -0.00088 0.00036 D112 0.00252 -0.00003 -0.00148 0.00000 -0.00148 0.00104 D113 -3.13117 -0.00007 -0.00031 0.00000 -0.00031 -3.13148 D114 3.13584 0.00007 0.00101 0.00000 0.00101 3.13684 D115 0.00215 0.00002 0.00218 0.00000 0.00218 0.00433 D116 0.00360 -0.00003 0.00045 0.00000 0.00045 0.00405 D117 -3.13445 0.00000 0.00193 0.00000 0.00193 -3.13252 D118 3.13732 0.00001 -0.00072 0.00000 -0.00072 3.13660 D119 -0.00073 0.00004 0.00076 0.00000 0.00076 0.00003 D120 1.96911 0.00025 0.01654 0.00000 0.01654 1.98565 D121 -1.27471 0.00025 0.01658 0.00000 0.01658 -1.25813 D122 -1.17250 0.00002 0.01573 0.00000 0.01573 -1.15677 D123 1.86686 0.00001 0.01577 0.00000 0.01577 1.88264 D124 3.06116 -0.00005 0.00076 0.00000 0.00076 3.06192 D125 -0.08134 -0.00005 -0.00092 0.00000 -0.00092 -0.08227 D126 0.02022 -0.00002 0.00070 0.00000 0.00070 0.02092 D127 -3.12228 -0.00002 -0.00099 0.00000 -0.00099 -3.12327 D128 -3.04661 0.00003 0.00028 0.00000 0.00028 -3.04633 D129 0.07564 0.00012 -0.00029 0.00000 -0.00029 0.07535 D130 -0.00782 0.00004 0.00029 0.00000 0.00029 -0.00753 D131 3.11444 0.00012 -0.00028 0.00000 -0.00028 3.11416 D132 -0.01669 -0.00000 -0.00097 0.00000 -0.00097 -0.01766 D133 3.13047 0.00000 -0.00115 0.00000 -0.00115 3.12932 D134 3.12582 -0.00000 0.00072 0.00000 0.00072 3.12654 D135 -0.01021 -0.00000 0.00054 0.00000 0.00054 -0.00967 D136 0.00065 0.00001 0.00025 0.00000 0.00025 0.00089 D137 -3.13598 0.00001 0.00053 0.00000 0.00053 -3.13545 D138 3.13665 0.00001 0.00043 0.00000 0.00043 3.13707 D139 0.00002 0.00000 0.00071 0.00000 0.00071 0.00073 D140 0.01177 0.00000 0.00074 0.00000 0.00074 0.01251 D141 -3.12751 -0.00004 0.00019 0.00000 0.00019 -3.12732 D142 -3.13478 0.00001 0.00046 0.00000 0.00046 -3.13432 D143 0.00912 -0.00003 -0.00010 0.00000 -0.00010 0.00902 D144 -0.00816 -0.00003 -0.00101 0.00000 -0.00101 -0.00917 D145 -3.13053 -0.00011 -0.00047 0.00000 -0.00047 -3.13100 D146 3.13114 0.00001 -0.00046 0.00000 -0.00046 3.13068 D147 0.00876 -0.00007 0.00008 0.00000 0.00008 0.00885 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.124171 0.001800 NO RMS Displacement 0.031647 0.001200 NO Predicted change in Energy=-5.223077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281182 2.709411 1.243057 2 6 0 -3.799971 2.795923 1.024379 3 1 0 -4.193818 3.688829 1.514584 4 1 0 -4.038992 2.851085 -0.037109 5 1 0 -4.300999 1.925029 1.452743 6 6 0 -1.581109 3.951971 0.672841 7 1 0 -0.505498 3.906460 0.854758 8 1 0 -1.750900 4.041349 -0.398860 9 1 0 -1.969440 4.847697 1.162189 10 6 0 -1.979294 2.590371 2.742154 11 1 0 -0.903980 2.519979 2.921517 12 1 0 -2.354958 3.469748 3.266897 13 1 0 -2.461119 1.708533 3.171547 14 7 0 -1.740881 1.475402 0.615797 15 6 0 -1.779418 1.156204 -0.686672 16 6 0 -1.208714 -0.230954 -1.094616 17 6 0 -2.198085 -1.383223 -0.896816 18 6 0 -3.501697 -1.182138 -0.447156 19 6 0 -4.394092 -2.248236 -0.352392 20 6 0 -3.995793 -3.530957 -0.708631 21 6 0 -2.698171 -3.739930 -1.169645 22 6 0 -1.811673 -2.674476 -1.267137 23 1 0 -0.808985 -2.852168 -1.636702 24 1 0 -2.376575 -4.733480 -1.458599 25 1 0 -4.688534 -4.360278 -0.631856 26 1 0 -5.401387 -2.070607 0.005037 27 1 0 -3.836014 -0.193598 -0.161470 28 7 0 0.161239 -0.553663 -0.609626 29 6 0 1.266203 -0.473340 -1.582465 30 6 0 2.202190 0.716396 -1.449775 31 6 0 1.868166 1.877540 -0.757606 32 6 0 2.751143 2.954878 -0.712657 33 6 0 3.979217 2.884047 -1.360085 34 6 0 4.322528 1.724665 -2.051913 35 6 0 3.441502 0.650609 -2.093189 36 1 0 3.721637 -0.251195 -2.627548 37 1 0 5.280802 1.653678 -2.552729 38 1 0 4.665999 3.721033 -1.322674 39 1 0 2.475574 3.849751 -0.167225 40 1 0 0.922478 1.945658 -0.236792 41 1 0 1.852340 -1.389149 -1.540928 42 1 0 0.810304 -0.454937 -2.573330 43 6 0 0.366404 -0.958133 0.672757 44 6 0 1.713991 -1.500001 1.068904 45 6 0 2.491779 -0.781355 1.977703 46 6 0 3.696892 -1.304595 2.432949 47 6 0 4.122666 -2.557358 2.000100 48 6 0 3.339632 -3.285333 1.109176 49 6 0 2.140919 -2.757789 0.639305 50 1 0 1.533887 -3.337031 -0.046478 51 1 0 3.659497 -4.266261 0.779255 52 1 0 5.058887 -2.966848 2.359587 53 1 0 4.300479 -0.735605 3.129575 54 1 0 2.155027 0.187350 2.326112 55 8 0 -0.521725 -0.896512 1.529577 56 1 0 -1.091407 -0.113632 -2.170555 57 8 0 -2.244197 1.871175 -1.575951 58 1 0 -1.413673 0.733956 1.231422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1837902 0.1345624 0.1022005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.1916818173 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.05D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.83D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001936 0.001080 0.002943 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45559827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1974 283. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-10 for 3099 3079. Iteration 2 A*A^-1 deviation from unit magnitude is 3.11D-15 for 132. Iteration 2 A*A^-1 deviation from orthogonality is 4.00D-15 for 2579 1106. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 132. Iteration 2 A^-1*A deviation from orthogonality is 1.12D-15 for 3604 3349. Error on total polarization charges = 0.02382 SCF Done: E(RB3LYP) = -1267.99649918 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000054288 0.000068964 -0.000042412 2 6 0.000044928 0.000078062 0.000018603 3 1 0.000064042 -0.000005355 0.000035792 4 1 0.000007446 -0.000035376 0.000003928 5 1 -0.000021796 -0.000046474 0.000001823 6 6 -0.000090495 -0.000123503 -0.000039901 7 1 -0.000064031 0.000025865 -0.000191650 8 1 -0.000033858 0.000077161 0.000065302 9 1 0.000030152 -0.000027697 0.000043410 10 6 -0.000025271 -0.000038338 0.000078160 11 1 0.000008095 0.000012595 -0.000035012 12 1 0.000032802 0.000005503 0.000009791 13 1 -0.000014004 -0.000048061 -0.000009600 14 7 -0.000293487 -0.000209047 0.000010532 15 6 0.000091252 0.000062035 -0.000232653 16 6 0.000088991 0.000124807 -0.000115350 17 6 -0.000101297 0.000200356 -0.000294182 18 6 0.000111422 -0.000135678 0.000040549 19 6 0.000182253 0.000120318 0.000036331 20 6 -0.000158406 -0.000015908 -0.000076125 21 6 -0.000093073 -0.000140807 0.000042092 22 6 0.000089363 0.000007127 0.000036944 23 1 -0.000144969 -0.000066989 -0.000113621 24 1 -0.000024254 0.000016823 -0.000016266 25 1 -0.000006625 -0.000030833 0.000001692 26 1 0.000024963 0.000001533 0.000023800 27 1 0.000087403 0.000024441 0.000043830 28 7 0.000200736 -0.000462382 0.000177392 29 6 -0.000098748 0.000476857 -0.000003935 30 6 -0.000427469 0.000382648 0.000313189 31 6 0.000104230 -0.000099193 -0.000238488 32 6 0.000175612 -0.000158148 0.000029939 33 6 0.000060563 0.000131215 0.000045548 34 6 -0.000096031 -0.000028802 -0.000226328 35 6 -0.000061427 -0.000006553 0.000044091 36 1 0.000042123 -0.000020256 0.000135434 37 1 -0.000040113 0.000063067 0.000032123 38 1 0.000022358 0.000024157 0.000001013 39 1 0.000022671 -0.000022639 0.000020799 40 1 -0.000024960 -0.000105246 0.000539907 41 1 -0.000060484 0.000047171 -0.000266000 42 1 0.000191129 -0.000062134 -0.000305716 43 6 0.000223055 0.000215664 -0.000294639 44 6 -0.000390640 -0.000077418 0.000189104 45 6 0.000056388 0.000022920 0.000091588 46 6 0.000035842 -0.000000096 -0.000021148 47 6 0.000013440 0.000021269 -0.000104659 48 6 -0.000067893 -0.000050280 0.000049997 49 6 0.000085769 -0.000140259 0.000047358 50 1 0.000049330 0.000163609 0.000105370 51 1 -0.000018298 0.000002995 -0.000008165 52 1 -0.000001067 -0.000011460 -0.000034107 53 1 0.000025479 -0.000001678 -0.000008005 54 1 -0.000007945 -0.000016902 -0.000039424 55 8 0.000136584 -0.000296432 0.000523114 56 1 0.000009744 -0.000135323 -0.000006160 57 8 -0.000057597 0.000142840 0.000115054 58 1 0.000051786 0.000099268 -0.000230053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539907 RMS 0.000139817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176567 RMS 0.000206314 Search for a local minimum. Step number 42 out of a maximum of 319 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 28 29 32 34 36 35 37 38 39 40 41 42 DE= -4.86D-05 DEPred=-5.22D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4142D-01 4.2784D-01 Trust test= 9.31D-01 RLast= 1.43D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 ITU= -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 ITU= 0 0 Eigenvalues --- 0.00015 0.00154 0.00214 0.00332 0.00352 Eigenvalues --- 0.00375 0.00636 0.00759 0.01086 0.01227 Eigenvalues --- 0.01559 0.01712 0.01789 0.01946 0.02053 Eigenvalues --- 0.02093 0.02233 0.02252 0.02261 0.02272 Eigenvalues --- 0.02275 0.02282 0.02283 0.02291 0.02294 Eigenvalues --- 0.02296 0.02298 0.02300 0.02302 0.02305 Eigenvalues --- 0.02306 0.02307 0.02308 0.02312 0.02313 Eigenvalues --- 0.02321 0.02358 0.02467 0.02723 0.03151 Eigenvalues --- 0.03845 0.04103 0.04793 0.05235 0.05473 Eigenvalues --- 0.05522 0.05532 0.05610 0.05685 0.05693 Eigenvalues --- 0.05733 0.06077 0.06164 0.06520 0.06908 Eigenvalues --- 0.07399 0.07861 0.10893 0.13862 0.15078 Eigenvalues --- 0.15339 0.15438 0.15683 0.15844 0.15911 Eigenvalues --- 0.15927 0.15986 0.15989 0.15995 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16001 0.16005 0.16010 0.16012 Eigenvalues --- 0.16022 0.16050 0.16093 0.16127 0.16179 Eigenvalues --- 0.16412 0.20300 0.21561 0.21894 0.21985 Eigenvalues --- 0.22000 0.22034 0.22050 0.22209 0.22889 Eigenvalues --- 0.23028 0.23374 0.23575 0.23934 0.24943 Eigenvalues --- 0.25092 0.25584 0.26152 0.26686 0.28127 Eigenvalues --- 0.29291 0.29375 0.29747 0.30666 0.31540 Eigenvalues --- 0.31751 0.33404 0.33790 0.34227 0.34525 Eigenvalues --- 0.34895 0.35038 0.35052 0.35083 0.35127 Eigenvalues --- 0.35175 0.35207 0.35214 0.35258 0.35632 Eigenvalues --- 0.35755 0.35898 0.35921 0.35963 0.35963 Eigenvalues --- 0.35982 0.35986 0.36003 0.36005 0.36012 Eigenvalues --- 0.36013 0.36024 0.36042 0.36159 0.36310 Eigenvalues --- 0.38468 0.39787 0.41712 0.43237 0.43427 Eigenvalues --- 0.43523 0.43690 0.43828 0.44610 0.44823 Eigenvalues --- 0.45736 0.47114 0.47520 0.47890 0.47986 Eigenvalues --- 0.48078 0.48143 0.48351 0.48507 0.48534 Eigenvalues --- 0.48966 0.50232 0.53078 0.56131 0.62663 Eigenvalues --- 0.89160 0.93413 0.96290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 RFO step: Lambda=-8.70834819D-05. RFO-DIIS uses 4 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -1.65259 0.49475 -0.03911 2.19696 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.07120695 RMS(Int)= 0.00093566 Iteration 2 RMS(Cart)= 0.00276621 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90430 0.00005 0.00025 -0.00144 -0.00119 2.90311 R2 2.90256 -0.00011 -0.00076 0.00037 -0.00039 2.90217 R3 2.89850 0.00003 -0.00040 0.00252 0.00213 2.90062 R4 2.80811 -0.00003 0.00049 -0.00119 -0.00070 2.80741 R5 2.06378 0.00007 0.00020 -0.00032 -0.00012 2.06366 R6 2.05879 -0.00002 -0.00003 0.00016 0.00013 2.05892 R7 2.06403 0.00005 0.00008 -0.00017 -0.00009 2.06394 R8 2.06327 0.00018 0.00039 -0.00025 0.00015 2.06342 R9 2.05743 0.00010 -0.00012 0.00074 0.00062 2.05804 R10 2.06369 0.00005 0.00045 -0.00043 0.00001 2.06370 R11 2.06441 0.00004 0.00006 -0.00005 0.00001 2.06442 R12 2.06126 0.00003 0.00015 0.00008 0.00023 2.06149 R13 2.06506 0.00005 0.00011 -0.00004 0.00007 2.06512 R14 2.53519 -0.00002 0.00018 -0.00036 -0.00019 2.53500 R15 1.92326 0.00009 0.00031 -0.00124 -0.00093 1.92233 R16 2.93749 -0.00039 0.00022 0.00323 0.00345 2.94094 R17 2.32829 0.00018 -0.00010 0.00012 0.00002 2.32831 R18 2.89425 -0.00005 -0.00019 0.00071 0.00053 2.89477 R19 2.81317 -0.00077 -0.00108 -0.00224 -0.00332 2.80985 R20 2.05726 -0.00012 -0.00017 0.00128 0.00111 2.05838 R21 2.63346 0.00012 0.00047 0.00111 0.00158 2.63504 R22 2.64142 0.00020 -0.00062 -0.00110 -0.00171 2.63970 R23 2.63338 -0.00010 -0.00017 -0.00044 -0.00061 2.63277 R24 2.04457 0.00010 0.00030 -0.00023 0.00008 2.04465 R25 2.62592 0.00019 0.00039 0.00046 0.00084 2.62676 R26 2.04750 0.00002 0.00008 0.00007 0.00015 2.04765 R27 2.63210 0.00001 -0.00005 -0.00108 -0.00113 2.63098 R28 2.04716 0.00003 0.00002 -0.00004 -0.00002 2.04714 R29 2.62568 0.00018 0.00036 0.00136 0.00171 2.62740 R30 2.04759 0.00003 0.00004 0.00008 0.00011 2.04771 R31 2.04714 0.00009 -0.00005 -0.00045 -0.00051 2.04663 R32 2.78618 0.00053 -0.00168 -0.00196 -0.00363 2.78255 R33 2.57044 -0.00009 -0.00124 0.00023 -0.00101 2.56943 R34 2.87161 -0.00027 0.00091 0.00018 0.00108 2.87269 R35 2.05623 0.00023 -0.00030 -0.00113 -0.00143 2.05481 R36 2.06144 -0.00034 -0.00052 0.00128 0.00075 2.06220 R37 2.63135 0.00020 -0.00073 -0.00079 -0.00152 2.62984 R38 2.64170 -0.00012 0.00054 0.00083 0.00136 2.64306 R39 2.63366 0.00004 0.00096 0.00039 0.00134 2.63501 R40 2.04424 0.00041 0.00039 -0.00102 -0.00063 2.04360 R41 2.62689 0.00024 -0.00062 -0.00030 -0.00092 2.62597 R42 2.04775 0.00003 -0.00003 0.00003 -0.00001 2.04774 R43 2.63253 0.00028 0.00099 -0.00003 0.00096 2.63349 R44 2.04721 0.00003 0.00007 -0.00004 0.00003 2.04724 R45 2.62632 0.00010 -0.00064 -0.00013 -0.00078 2.62554 R46 2.04767 0.00003 0.00008 -0.00001 0.00007 2.04774 R47 2.05039 -0.00009 0.00027 -0.00023 0.00004 2.05043 R48 2.84499 -0.00026 0.00142 0.00036 0.00178 2.84678 R49 2.33495 0.00052 0.00026 0.00076 0.00101 2.33596 R50 2.63705 0.00004 -0.00086 0.00222 0.00136 2.63840 R51 2.63808 -0.00018 0.00025 -0.00061 -0.00036 2.63773 R52 2.62755 0.00010 0.00094 -0.00062 0.00032 2.62787 R53 2.04683 -0.00003 0.00005 -0.00020 -0.00015 2.04667 R54 2.63077 0.00011 -0.00054 0.00037 -0.00016 2.63060 R55 2.04698 0.00002 0.00005 0.00007 0.00012 2.04710 R56 2.62994 0.00012 0.00049 -0.00067 -0.00019 2.62975 R57 2.04704 0.00003 0.00006 -0.00009 -0.00003 2.04701 R58 2.62937 0.00003 -0.00010 0.00034 0.00024 2.62961 R59 2.04700 0.00002 0.00004 0.00004 0.00007 2.04708 R60 2.04781 0.00000 0.00036 -0.00051 -0.00016 2.04765 A1 1.93057 0.00006 0.00156 -0.00056 0.00101 1.93157 A2 1.91552 -0.00011 -0.00112 0.00113 0.00000 1.91552 A3 1.92410 0.00015 0.00155 -0.00000 0.00154 1.92564 A4 1.91337 0.00006 -0.00089 0.00138 0.00049 1.91387 A5 1.92769 -0.00018 0.00015 -0.00531 -0.00516 1.92253 A6 1.85100 0.00002 -0.00141 0.00356 0.00215 1.85314 A7 1.91616 -0.00000 0.00046 -0.00256 -0.00210 1.91406 A8 1.93723 0.00004 -0.00001 0.00149 0.00149 1.93872 A9 1.93118 -0.00001 -0.00021 -0.00011 -0.00032 1.93086 A10 1.89317 -0.00001 -0.00040 0.00108 0.00068 1.89385 A11 1.88646 -0.00000 0.00010 0.00004 0.00014 1.88659 A12 1.89848 -0.00002 0.00005 0.00007 0.00012 1.89860 A13 1.93204 -0.00010 -0.00026 -0.00293 -0.00320 1.92884 A14 1.93988 0.00004 0.00056 -0.00031 0.00025 1.94013 A15 1.91252 -0.00003 0.00012 0.00203 0.00215 1.91467 A16 1.89765 0.00002 -0.00014 0.00120 0.00106 1.89871 A17 1.88582 0.00008 -0.00024 0.00134 0.00110 1.88692 A18 1.89473 -0.00001 -0.00006 -0.00126 -0.00132 1.89341 A19 1.93821 -0.00000 -0.00026 -0.00040 -0.00066 1.93755 A20 1.91753 -0.00000 -0.00041 0.00103 0.00062 1.91816 A21 1.93894 0.00002 0.00027 0.00098 0.00125 1.94020 A22 1.88806 -0.00000 0.00031 -0.00135 -0.00104 1.88702 A23 1.89388 -0.00001 0.00032 -0.00041 -0.00009 1.89379 A24 1.88566 -0.00000 -0.00022 0.00007 -0.00015 1.88552 A25 2.21050 0.00019 0.00140 -0.00335 -0.00196 2.20854 A26 2.05618 -0.00006 -0.00022 0.00140 0.00118 2.05736 A27 2.00773 -0.00011 -0.00114 0.00268 0.00154 2.00927 A28 2.04493 -0.00083 -0.00144 0.00255 0.00110 2.04603 A29 2.18157 0.00049 0.00114 -0.00059 0.00055 2.18212 A30 2.05660 0.00035 0.00034 -0.00196 -0.00163 2.05498 A31 1.98266 0.00024 -0.00054 0.00062 0.00008 1.98273 A32 2.03288 -0.00099 -0.00114 -0.00277 -0.00392 2.02896 A33 1.77497 0.00021 -0.00174 -0.00242 -0.00417 1.77081 A34 1.97067 0.00048 0.00023 0.00374 0.00397 1.97464 A35 1.85285 -0.00009 0.00107 0.00178 0.00284 1.85568 A36 1.81954 0.00021 0.00253 -0.00146 0.00105 1.82059 A37 2.13815 -0.00062 -0.00439 -0.00265 -0.00703 2.13111 A38 2.07397 0.00064 0.00390 0.00379 0.00769 2.08166 A39 2.06848 -0.00002 0.00028 -0.00089 -0.00061 2.06787 A40 2.10668 0.00004 -0.00026 0.00138 0.00112 2.10780 A41 2.10144 -0.00003 0.00066 -0.00098 -0.00032 2.10112 A42 2.07506 -0.00001 -0.00041 -0.00040 -0.00081 2.07425 A43 2.10043 0.00003 0.00012 -0.00059 -0.00047 2.09996 A44 2.08560 -0.00004 -0.00029 0.00089 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-0.00008 0.00196 3.06388 D125 -0.08227 -0.00003 0.00137 0.00321 0.00456 -0.07770 D126 0.02092 -0.00001 -0.00145 -0.00130 -0.00275 0.01817 D127 -3.12327 0.00002 -0.00215 0.00199 -0.00015 -3.12342 D128 -3.04633 0.00003 -0.00315 0.00071 -0.00245 -3.04878 D129 0.07535 0.00009 -0.00213 0.00500 0.00286 0.07821 D130 -0.00753 0.00001 0.00054 0.00125 0.00180 -0.00573 D131 3.11416 0.00007 0.00156 0.00554 0.00710 3.12126 D132 -0.01766 0.00000 0.00137 0.00008 0.00145 -0.01620 D133 3.12932 0.00001 0.00046 0.00114 0.00160 3.13093 D134 3.12654 -0.00003 0.00206 -0.00322 -0.00115 3.12539 D135 -0.00967 -0.00002 0.00116 -0.00216 -0.00100 -0.01067 D136 0.00089 0.00000 -0.00038 0.00117 0.00079 0.00169 D137 -3.13545 0.00000 -0.00086 -0.00077 -0.00163 -3.13708 D138 3.13707 -0.00001 0.00053 0.00011 0.00064 3.13771 D139 0.00073 -0.00001 0.00005 -0.00183 -0.00178 -0.00105 D140 0.01251 -0.00000 -0.00052 -0.00122 -0.00175 0.01077 D141 -3.12732 -0.00002 -0.00105 -0.00210 -0.00315 -3.13047 D142 -3.13432 -0.00000 -0.00004 0.00071 0.00067 -3.13365 D143 0.00902 -0.00002 -0.00056 -0.00016 -0.00073 0.00830 D144 -0.00917 -0.00001 0.00044 0.00002 0.00045 -0.00872 D145 -3.13100 -0.00006 -0.00059 -0.00424 -0.00484 -3.13584 D146 3.13068 0.00001 0.00096 0.00089 0.00184 3.13252 D147 0.00885 -0.00004 -0.00007 -0.00337 -0.00345 0.00540 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.360803 0.001800 NO RMS Displacement 0.071885 0.001200 NO Predicted change in Energy=-4.496553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249662 2.686280 1.308874 2 6 0 -3.758909 2.816673 1.053419 3 1 0 -4.142869 3.702514 1.563730 4 1 0 -3.969317 2.912431 -0.011306 5 1 0 -4.291369 1.944971 1.440079 6 6 0 -1.502870 3.923189 0.788375 7 1 0 -0.433936 3.839892 0.995048 8 1 0 -1.644209 4.045150 -0.284574 9 1 0 -1.877112 4.817686 1.290786 10 6 0 -1.990443 2.521553 2.812778 11 1 0 -0.922589 2.414287 3.016790 12 1 0 -2.352019 3.399288 3.350265 13 1 0 -2.509028 1.644948 3.208860 14 7 0 -1.720615 1.458629 0.660766 15 6 0 -1.737960 1.176986 -0.650685 16 6 0 -1.184129 -0.209944 -1.088525 17 6 0 -2.194659 -1.350688 -0.933311 18 6 0 -3.509924 -1.125625 -0.528608 19 6 0 -4.425329 -2.173956 -0.464998 20 6 0 -4.039301 -3.464406 -0.808338 21 6 0 -2.731610 -3.696332 -1.226096 22 6 0 -1.821233 -2.647633 -1.293497 23 1 0 -0.812648 -2.847833 -1.633544 24 1 0 -2.418252 -4.695373 -1.505230 25 1 0 -4.749401 -4.280712 -0.754100 26 1 0 -5.440665 -1.977517 -0.141539 27 1 0 -3.834975 -0.131300 -0.252305 28 7 0 0.173931 -0.561274 -0.595436 29 6 0 1.286011 -0.497441 -1.558427 30 6 0 2.200640 0.713373 -1.467453 31 6 0 1.892955 1.854418 -0.732582 32 6 0 2.758042 2.947977 -0.724581 33 6 0 3.941624 2.912579 -1.451817 34 6 0 4.260030 1.771596 -2.185876 35 6 0 3.397283 0.682557 -2.190861 36 1 0 3.657280 -0.202394 -2.762327 37 1 0 5.183603 1.728513 -2.751020 38 1 0 4.614682 3.761441 -1.442994 39 1 0 2.502791 3.827398 -0.145192 40 1 0 0.980690 1.897236 -0.153420 41 1 0 1.887001 -1.399071 -1.467765 42 1 0 0.842307 -0.532630 -2.554798 43 6 0 0.357118 -0.994399 0.680334 44 6 0 1.699823 -1.539979 1.091273 45 6 0 2.472182 -0.811934 1.998323 46 6 0 3.673417 -1.330769 2.469111 47 6 0 4.102757 -2.587877 2.052983 48 6 0 3.326880 -3.323598 1.162315 49 6 0 2.131609 -2.801268 0.677703 50 1 0 1.534111 -3.386573 -0.011167 51 1 0 3.650074 -4.306814 0.842473 52 1 0 5.036431 -2.993780 2.422969 53 1 0 4.270733 -0.754255 3.165053 54 1 0 2.133718 0.159974 2.335725 55 8 0 -0.547463 -0.952494 1.521771 56 1 0 -1.051768 -0.061829 -2.159505 57 8 0 -2.168327 1.926015 -1.529200 58 1 0 -1.416227 0.696718 1.262134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1815257 0.1340573 0.1029085 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2943.2406523473 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.08D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.03D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999979 -0.005559 -0.000096 0.003253 Ang= -0.74 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45817392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2599 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3155 3089. Error on total polarization charges = 0.02381 SCF Done: E(RB3LYP) = -1267.99653266 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000315228 0.000307890 -0.000316441 2 6 0.000120751 -0.000065754 0.000100196 3 1 0.000043850 -0.000009844 0.000193595 4 1 0.000063141 -0.000065043 -0.000101727 5 1 -0.000030567 -0.000096448 0.000050348 6 6 0.000283141 -0.000029088 0.000055841 7 1 0.000066880 0.000222492 -0.000036149 8 1 -0.000012105 -0.000096260 -0.000135810 9 1 0.000086766 -0.000120599 -0.000014123 10 6 -0.000321071 0.000327411 0.000128826 11 1 -0.000006649 0.000012859 -0.000067744 12 1 -0.000099958 0.000065285 0.000101219 13 1 -0.000113154 0.000041170 0.000024873 14 7 -0.000477831 -0.000429035 0.000378675 15 6 -0.000549490 0.000326928 -0.000626156 16 6 0.000404840 0.000878072 0.000779818 17 6 0.000719282 0.000045671 0.000321675 18 6 0.000101320 -0.000265483 -0.000119738 19 6 -0.000028528 0.000110990 -0.000065739 20 6 0.000176531 -0.000025628 0.000098510 21 6 -0.000147929 0.000264283 -0.000264711 22 6 -0.000583597 -0.000354279 0.000166912 23 1 0.000247242 0.000072641 -0.000317330 24 1 -0.000025479 -0.000002191 0.000041549 25 1 -0.000055990 0.000007767 -0.000017215 26 1 0.000049428 0.000061049 -0.000011285 27 1 0.000047152 0.000050771 0.000029412 28 7 0.000034790 -0.000927565 -0.000474683 29 6 -0.000294687 0.000710938 0.000160282 30 6 -0.000620262 0.000533731 0.000450007 31 6 0.000211676 0.000153906 -0.000109189 32 6 0.000117874 -0.000182402 0.000017990 33 6 0.000075495 -0.000079422 -0.000223917 34 6 -0.000093256 -0.000010126 -0.000067660 35 6 -0.000043864 0.000081710 0.000156072 36 1 -0.000024162 -0.000129871 0.000130893 37 1 -0.000010535 0.000000433 -0.000002986 38 1 0.000000209 0.000046144 0.000077638 39 1 0.000000525 -0.000021713 0.000056035 40 1 0.000056129 -0.000361795 0.000562416 41 1 -0.000265324 0.000184260 -0.000555527 42 1 0.000324366 0.000064371 -0.000499890 43 6 -0.000066528 -0.000747982 -0.000052704 44 6 0.000663425 0.000188108 -0.000197118 45 6 -0.000244207 -0.000173509 0.000126684 46 6 0.000082142 -0.000055033 -0.000008972 47 6 -0.000005170 0.000150191 0.000040104 48 6 -0.000140936 -0.000039169 0.000058435 49 6 -0.000197727 -0.000113294 0.000253051 50 1 0.000075869 0.000006390 0.000214243 51 1 0.000009715 -0.000017339 0.000000958 52 1 0.000050872 -0.000062449 -0.000021205 53 1 -0.000022476 0.000009337 -0.000012188 54 1 0.000022464 0.000041143 0.000068434 55 8 0.000103409 0.000224697 -0.000159520 56 1 -0.000034562 -0.000422873 -0.000250045 57 8 0.000076130 -0.000154159 0.000168687 58 1 -0.000114598 -0.000132287 -0.000283606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927565 RMS 0.000255753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459712 RMS 0.000257922 Search for a local minimum. Step number 43 out of a maximum of 319 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 34 36 35 37 38 39 40 41 42 43 DE= -3.35D-05 DEPred=-4.50D-05 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.3784D-01 9.8995D-01 Trust test= 7.45D-01 RLast= 3.30D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 ITU= 0 0 0 Eigenvalues --- 0.00012 0.00146 0.00201 0.00334 0.00355 Eigenvalues --- 0.00389 0.00644 0.00739 0.01099 0.01196 Eigenvalues --- 0.01562 0.01694 0.01834 0.01962 0.02031 Eigenvalues --- 0.02119 0.02247 0.02257 0.02272 0.02273 Eigenvalues --- 0.02282 0.02283 0.02291 0.02293 0.02295 Eigenvalues --- 0.02297 0.02299 0.02300 0.02303 0.02305 Eigenvalues --- 0.02307 0.02307 0.02312 0.02312 0.02316 Eigenvalues --- 0.02329 0.02424 0.02448 0.02710 0.03180 Eigenvalues --- 0.04060 0.04131 0.04778 0.05365 0.05492 Eigenvalues --- 0.05521 0.05532 0.05672 0.05690 0.05716 Eigenvalues --- 0.05948 0.06115 0.06194 0.06547 0.06948 Eigenvalues --- 0.07310 0.07730 0.11005 0.14403 0.15306 Eigenvalues --- 0.15384 0.15606 0.15684 0.15843 0.15920 Eigenvalues --- 0.15966 0.15986 0.15990 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16043 0.16046 0.16108 0.16177 0.16317 Eigenvalues --- 0.16629 0.20663 0.21719 0.21982 0.21994 Eigenvalues --- 0.22007 0.22028 0.22059 0.22417 0.22716 Eigenvalues --- 0.23140 0.23506 0.23562 0.24049 0.24793 Eigenvalues --- 0.25147 0.25515 0.25733 0.27145 0.28309 Eigenvalues --- 0.29249 0.29364 0.30076 0.30419 0.31664 Eigenvalues --- 0.32133 0.33595 0.33798 0.34170 0.34527 Eigenvalues --- 0.34924 0.35051 0.35054 0.35092 0.35128 Eigenvalues --- 0.35180 0.35208 0.35249 0.35415 0.35634 Eigenvalues --- 0.35871 0.35897 0.35922 0.35951 0.35963 Eigenvalues --- 0.35972 0.35988 0.36002 0.36006 0.36011 Eigenvalues --- 0.36013 0.36033 0.36035 0.36275 0.36807 Eigenvalues --- 0.38616 0.40527 0.42467 0.42956 0.43439 Eigenvalues --- 0.43520 0.43681 0.44109 0.44375 0.45202 Eigenvalues --- 0.45717 0.47185 0.47852 0.47904 0.47988 Eigenvalues --- 0.48112 0.48168 0.48455 0.48509 0.48705 Eigenvalues --- 0.48970 0.50268 0.55092 0.56359 0.62608 Eigenvalues --- 0.84006 0.93118 0.94821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 RFO step: Lambda=-8.14357568D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00335 -2.00000 1.04907 -0.01883 0.48253 RFO-DIIS coefs: 1.56206 -0.07818 Iteration 1 RMS(Cart)= 0.02013177 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00017042 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90311 0.00028 0.00115 -0.00068 0.00048 2.90358 R2 2.90217 0.00017 0.00039 -0.00016 0.00023 2.90240 R3 2.90062 -0.00068 -0.00209 0.00099 -0.00110 2.89952 R4 2.80741 0.00033 0.00057 -0.00055 0.00001 2.80743 R5 2.06366 0.00012 0.00013 -0.00014 -0.00000 2.06366 R6 2.05892 -0.00013 -0.00016 -0.00013 -0.00029 2.05863 R7 2.06394 0.00010 0.00010 0.00005 0.00015 2.06409 R8 2.06342 0.00010 -0.00009 0.00011 0.00002 2.06343 R9 2.05804 -0.00013 -0.00053 0.00042 -0.00011 2.05793 R10 2.06370 0.00008 -0.00002 -0.00015 -0.00017 2.06353 R11 2.06442 0.00007 0.00000 0.00003 0.00004 2.06446 R12 2.06149 -0.00005 -0.00022 0.00001 -0.00020 2.06129 R13 2.06512 0.00001 -0.00007 -0.00003 -0.00010 2.06502 R14 2.53500 -0.00012 0.00004 -0.00052 -0.00048 2.53452 R15 1.92233 0.00031 0.00092 -0.00041 0.00051 1.92284 R16 2.94094 -0.00075 -0.00366 0.00229 -0.00137 2.93957 R17 2.32831 0.00002 0.00014 -0.00002 0.00012 2.32843 R18 2.89477 -0.00030 -0.00070 0.00037 -0.00033 2.89444 R19 2.80985 -0.00004 0.00308 -0.00307 0.00002 2.80987 R20 2.05838 -0.00040 -0.00110 0.00052 -0.00058 2.05780 R21 2.63504 -0.00014 -0.00156 0.00125 -0.00031 2.63473 R22 2.63970 0.00037 0.00178 -0.00149 0.00028 2.63999 R23 2.63277 -0.00012 0.00058 -0.00095 -0.00037 2.63240 R24 2.04465 0.00006 -0.00008 0.00001 -0.00007 2.04458 R25 2.62676 0.00011 -0.00081 0.00076 -0.00005 2.62671 R26 2.04765 -0.00003 -0.00014 0.00001 -0.00014 2.04751 R27 2.63098 0.00018 0.00111 -0.00118 -0.00008 2.63090 R28 2.04714 0.00002 0.00002 -0.00004 -0.00002 2.04712 R29 2.62740 -0.00023 -0.00166 0.00124 -0.00042 2.62698 R30 2.04771 0.00000 -0.00011 0.00003 -0.00008 2.04762 R31 2.04663 0.00022 0.00055 -0.00017 0.00038 2.04702 R32 2.78255 0.00094 0.00503 -0.00403 0.00100 2.78356 R33 2.56943 0.00040 0.00111 0.00022 0.00133 2.57076 R34 2.87269 -0.00050 -0.00164 0.00119 -0.00045 2.87224 R35 2.05481 0.00054 0.00156 -0.00074 0.00083 2.05563 R36 2.06220 -0.00049 -0.00094 0.00047 -0.00048 2.06172 R37 2.62984 0.00031 0.00213 -0.00211 0.00002 2.62986 R38 2.64306 -0.00030 -0.00182 0.00175 -0.00007 2.64299 R39 2.63501 -0.00010 -0.00184 0.00147 -0.00037 2.63464 R40 2.04360 0.00062 0.00085 -0.00035 0.00050 2.04411 R41 2.62597 0.00022 0.00140 -0.00133 0.00007 2.62604 R42 2.04774 0.00002 -0.00000 -0.00010 -0.00010 2.04764 R43 2.63349 0.00026 -0.00129 0.00124 -0.00005 2.63344 R44 2.04724 0.00001 -0.00002 -0.00008 -0.00011 2.04713 R45 2.62554 0.00003 0.00120 -0.00136 -0.00016 2.62538 R46 2.04774 0.00001 -0.00008 0.00000 -0.00007 2.04767 R47 2.05043 -0.00003 -0.00018 0.00009 -0.00009 2.05034 R48 2.84678 -0.00054 -0.00230 -0.00019 -0.00248 2.84429 R49 2.33596 -0.00021 -0.00087 0.00064 -0.00023 2.33573 R50 2.63840 -0.00037 -0.00116 0.00111 -0.00004 2.63836 R51 2.63773 -0.00019 0.00024 -0.00073 -0.00049 2.63724 R52 2.62787 0.00002 -0.00050 -0.00001 -0.00051 2.62736 R53 2.04667 0.00006 0.00011 -0.00002 0.00009 2.04676 R54 2.63060 0.00012 0.00031 -0.00010 0.00021 2.63081 R55 2.04710 -0.00001 -0.00011 0.00000 -0.00011 2.04699 R56 2.62975 0.00016 0.00013 -0.00020 -0.00007 2.62968 R57 2.04701 0.00002 0.00003 -0.00010 -0.00007 2.04695 R58 2.62961 -0.00007 -0.00022 0.00006 -0.00015 2.62945 R59 2.04708 -0.00001 -0.00007 -0.00003 -0.00010 2.04698 R60 2.04765 0.00004 0.00010 -0.00022 -0.00012 2.04753 A1 1.93157 -0.00009 -0.00095 0.00093 -0.00003 1.93155 A2 1.91552 0.00007 -0.00012 -0.00065 -0.00077 1.91476 A3 1.92564 0.00001 -0.00132 0.00138 0.00006 1.92570 A4 1.91387 -0.00006 -0.00049 0.00005 -0.00045 1.91342 A5 1.92253 0.00033 0.00495 -0.00215 0.00280 1.92533 A6 1.85314 -0.00027 -0.00210 0.00041 -0.00169 1.85145 A7 1.91406 0.00022 0.00203 -0.00146 0.00057 1.91463 A8 1.93872 -0.00012 -0.00142 0.00119 -0.00024 1.93849 A9 1.93086 0.00005 0.00033 -0.00004 0.00028 1.93114 A10 1.89385 -0.00007 -0.00063 0.00065 0.00002 1.89387 A11 1.88659 -0.00010 -0.00018 0.00007 -0.00010 1.88649 A12 1.89860 0.00000 -0.00013 -0.00041 -0.00054 1.89805 A13 1.92884 0.00032 0.00297 -0.00182 0.00115 1.93000 A14 1.94013 -0.00009 -0.00026 -0.00039 -0.00065 1.93947 A15 1.91467 -0.00017 -0.00205 0.00140 -0.00064 1.91403 A16 1.89871 -0.00013 -0.00095 0.00097 0.00001 1.89872 A17 1.88692 -0.00007 -0.00099 0.00084 -0.00016 1.88676 A18 1.89341 0.00013 0.00125 -0.00095 0.00030 1.89371 A19 1.93755 0.00006 0.00067 -0.00004 0.00063 1.93818 A20 1.91816 -0.00017 -0.00058 0.00022 -0.00036 1.91779 A21 1.94020 -0.00014 -0.00126 0.00029 -0.00097 1.93922 A22 1.88702 0.00009 0.00096 -0.00066 0.00031 1.88733 A23 1.89379 0.00004 0.00008 -0.00016 -0.00007 1.89372 A24 1.88552 0.00013 0.00018 0.00033 0.00051 1.88603 A25 2.20854 0.00064 0.00218 -0.00062 0.00165 2.21019 A26 2.05736 -0.00022 -0.00105 0.00161 0.00066 2.05802 A27 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-0.00012 -0.00507 0.00480 -0.00026 -0.07796 D126 0.01817 0.00005 0.00334 -0.00182 0.00152 0.01969 D127 -3.12342 0.00004 0.00043 0.00131 0.00173 -3.12168 D128 -3.04878 0.00003 0.00324 -0.00231 0.00093 -3.04785 D129 0.07821 0.00002 -0.00232 0.00062 -0.00170 0.07651 D130 -0.00573 -0.00003 -0.00185 0.00073 -0.00112 -0.00686 D131 3.12126 -0.00004 -0.00742 0.00367 -0.00375 3.11750 D132 -0.01620 -0.00002 -0.00215 0.00153 -0.00061 -0.01682 D133 3.13093 -0.00001 -0.00207 0.00126 -0.00080 3.13012 D134 3.12539 -0.00001 0.00078 -0.00160 -0.00083 3.12456 D135 -0.01067 -0.00000 0.00086 -0.00187 -0.00102 -0.01168 D136 0.00169 -0.00002 -0.00053 -0.00016 -0.00069 0.00099 D137 -3.13708 0.00004 0.00199 -0.00154 0.00045 -3.13664 D138 3.13771 -0.00002 -0.00061 0.00011 -0.00050 3.13721 D139 -0.00105 0.00003 0.00191 -0.00127 0.00064 -0.00042 D140 0.01077 0.00003 0.00202 -0.00093 0.00109 0.01186 D141 -3.13047 0.00004 0.00338 -0.00133 0.00205 -3.12842 D142 -3.13365 -0.00003 -0.00050 0.00046 -0.00004 -3.13370 D143 0.00830 -0.00002 0.00085 0.00006 0.00091 0.00921 D144 -0.00872 -0.00001 -0.00082 0.00064 -0.00018 -0.00890 D145 -3.13584 0.00000 0.00472 -0.00228 0.00244 -3.13340 D146 3.13252 -0.00001 -0.00217 0.00103 -0.00113 3.13139 D147 0.00540 -0.00000 0.00337 -0.00188 0.00149 0.00689 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.081423 0.001800 NO RMS Displacement 0.020076 0.001200 NO Predicted change in Energy=-2.456000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240295 2.690631 1.298197 2 6 0 -3.749266 2.829593 1.044120 3 1 0 -4.128287 3.717494 1.554541 4 1 0 -3.959874 2.926227 -0.020331 5 1 0 -4.286556 1.960810 1.430884 6 6 0 -1.487341 3.924892 0.779931 7 1 0 -0.419167 3.838870 0.989443 8 1 0 -1.625543 4.046890 -0.293362 9 1 0 -1.860435 4.820324 1.281341 10 6 0 -1.981990 2.522759 2.801315 11 1 0 -0.914521 2.413083 3.006163 12 1 0 -2.342699 3.400023 3.339935 13 1 0 -2.502433 1.646051 3.194576 14 7 0 -1.719056 1.459135 0.651041 15 6 0 -1.739836 1.173419 -0.659220 16 6 0 -1.189117 -0.216078 -1.090221 17 6 0 -2.199879 -1.354502 -0.921776 18 6 0 -3.511897 -1.127799 -0.508117 19 6 0 -4.427431 -2.175305 -0.437431 20 6 0 -4.045267 -3.466358 -0.782703 21 6 0 -2.740881 -3.700083 -1.209559 22 6 0 -1.830309 -2.652290 -1.283487 23 1 0 -0.823991 -2.853042 -1.630501 24 1 0 -2.430550 -4.699521 -1.490469 25 1 0 -4.755866 -4.281868 -0.723446 26 1 0 -5.440277 -1.977385 -0.107375 27 1 0 -3.834273 -0.132758 -0.231394 28 7 0 0.171006 -0.565524 -0.601472 29 6 0 1.279297 -0.491156 -1.568878 30 6 0 2.194097 0.718198 -1.465086 31 6 0 1.874984 1.860412 -0.736916 32 6 0 2.741090 2.952730 -0.715316 33 6 0 3.936673 2.915424 -1.422629 34 6 0 4.265248 1.774400 -2.152079 35 6 0 3.401670 0.686261 -2.169968 36 1 0 3.669267 -0.199224 -2.736993 37 1 0 5.197493 1.730209 -2.702634 38 1 0 4.610360 3.763530 -1.402790 39 1 0 2.476914 3.832885 -0.141170 40 1 0 0.951917 1.905305 -0.174779 41 1 0 1.880795 -1.394637 -1.496635 42 1 0 0.829008 -0.509478 -2.562468 43 6 0 0.362339 -0.989773 0.676833 44 6 0 1.704140 -1.539791 1.079923 45 6 0 2.472574 -0.826955 2.002224 46 6 0 3.673410 -1.352088 2.466205 47 6 0 4.105548 -2.600908 2.028219 48 6 0 3.332705 -3.322289 1.123351 49 6 0 2.137958 -2.792986 0.645290 50 1 0 1.540841 -3.367184 -0.053090 51 1 0 3.657269 -4.299819 0.788015 52 1 0 5.038870 -3.011927 2.393308 53 1 0 4.268476 -0.787413 3.173599 54 1 0 2.130436 0.137762 2.356298 55 8 0 -0.534321 -0.937063 1.525927 56 1 0 -1.061513 -0.078302 -2.162845 57 8 0 -2.172290 1.918920 -1.539798 58 1 0 -1.405771 0.700811 1.252830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1819501 0.1344638 0.1028465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2944.5790957613 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.07D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.95D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 -0.000659 0.000245 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45887763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2747 2319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 3089 3085. Error on total polarization charges = 0.02380 SCF Done: E(RB3LYP) = -1267.99656012 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000293913 -0.000003365 -0.000272563 2 6 0.000011936 -0.000013903 0.000051609 3 1 0.000055238 0.000008916 0.000130103 4 1 0.000016929 0.000010744 -0.000033726 5 1 0.000001971 -0.000056028 -0.000005690 6 6 -0.000089324 -0.000076373 0.000063067 7 1 0.000037453 0.000129776 0.000009179 8 1 -0.000030391 0.000028983 -0.000052166 9 1 0.000108977 -0.000073050 0.000014196 10 6 -0.000137599 0.000113705 0.000077891 11 1 -0.000012202 0.000026290 -0.000051697 12 1 -0.000002698 0.000010047 0.000058692 13 1 -0.000026566 -0.000027821 0.000020289 14 7 -0.000184967 -0.000009340 0.000363071 15 6 -0.000485836 0.000327296 -0.000469243 16 6 0.000277451 0.000424771 0.000701661 17 6 0.000393960 0.000148911 0.000190745 18 6 0.000195701 -0.000108169 -0.000168528 19 6 -0.000088679 -0.000047616 0.000037633 20 6 0.000145223 -0.000067284 0.000149901 21 6 -0.000096184 0.000176908 -0.000278240 22 6 -0.000515517 -0.000187258 -0.000027259 23 1 0.000237594 0.000014685 -0.000246235 24 1 -0.000047142 -0.000006961 0.000030768 25 1 -0.000036720 -0.000009709 0.000007134 26 1 0.000031490 0.000001813 0.000023798 27 1 0.000065330 0.000012393 0.000028351 28 7 0.000129231 -0.001003362 -0.000501253 29 6 -0.000205265 0.000657743 0.000097580 30 6 -0.000639486 0.000538577 0.000145162 31 6 0.000222936 0.000062908 0.000036030 32 6 0.000149630 -0.000193898 0.000054547 33 6 0.000038726 0.000017078 -0.000150541 34 6 0.000042576 -0.000018599 -0.000085885 35 6 -0.000148597 -0.000065670 0.000196432 36 1 -0.000024383 -0.000128084 0.000060312 37 1 -0.000004874 0.000020952 -0.000015673 38 1 0.000016386 0.000077056 0.000045280 39 1 0.000051939 0.000031404 0.000013762 40 1 0.000074264 -0.000244991 0.000251713 41 1 -0.000032937 0.000104021 -0.000262005 42 1 0.000122085 0.000093302 -0.000538859 43 6 -0.000207025 -0.000094090 0.000130672 44 6 0.000620222 0.000146929 -0.000303382 45 6 -0.000205985 -0.000157320 0.000179726 46 6 0.000035200 0.000025354 -0.000073363 47 6 0.000023777 0.000103439 -0.000024068 48 6 -0.000157008 -0.000085239 0.000050149 49 6 -0.000195917 -0.000129599 0.000125666 50 1 -0.000023084 0.000044642 0.000179455 51 1 -0.000005447 -0.000001426 -0.000042106 52 1 0.000033424 -0.000052309 -0.000053300 53 1 0.000004919 -0.000000119 -0.000034695 54 1 0.000001254 0.000074157 0.000017552 55 8 -0.000030075 0.000055063 0.000197777 56 1 0.000018060 -0.000289291 -0.000037197 57 8 0.000179683 -0.000119454 0.000129484 58 1 -0.000003573 -0.000217534 -0.000141709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003362 RMS 0.000200947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972882 RMS 0.000162005 Search for a local minimum. Step number 44 out of a maximum of 319 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 29 32 34 36 35 37 38 39 40 41 42 43 44 DE= -2.75D-05 DEPred=-2.46D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.0000D-01 3.4639D-01 Trust test= 1.12D+00 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 ITU= -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 ITU= 0 0 0 0 Eigenvalues --- 0.00000 0.00183 0.00207 0.00332 0.00356 Eigenvalues --- 0.00394 0.00618 0.00786 0.00923 0.01265 Eigenvalues --- 0.01538 0.01695 0.01825 0.01889 0.02071 Eigenvalues --- 0.02158 0.02244 0.02256 0.02265 0.02273 Eigenvalues --- 0.02278 0.02282 0.02292 0.02294 0.02296 Eigenvalues --- 0.02298 0.02299 0.02300 0.02303 0.02304 Eigenvalues --- 0.02307 0.02308 0.02312 0.02313 0.02326 Eigenvalues --- 0.02330 0.02400 0.02452 0.02746 0.03137 Eigenvalues --- 0.04090 0.04355 0.04767 0.05445 0.05458 Eigenvalues --- 0.05528 0.05556 0.05674 0.05687 0.05718 Eigenvalues --- 0.05871 0.06066 0.06133 0.06545 0.06887 Eigenvalues --- 0.07231 0.07652 0.10861 0.14329 0.15276 Eigenvalues --- 0.15299 0.15645 0.15776 0.15849 0.15921 Eigenvalues --- 0.15963 0.15988 0.15995 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16013 0.16033 Eigenvalues --- 0.16049 0.16084 0.16108 0.16169 0.16279 Eigenvalues --- 0.16731 0.20681 0.21825 0.21973 0.21997 Eigenvalues --- 0.22003 0.22019 0.22184 0.22227 0.22676 Eigenvalues --- 0.23089 0.23454 0.23628 0.24217 0.24622 Eigenvalues --- 0.25271 0.25551 0.26812 0.27419 0.27803 Eigenvalues --- 0.29355 0.29479 0.30086 0.30478 0.31730 Eigenvalues --- 0.32399 0.33337 0.33918 0.34104 0.34527 Eigenvalues --- 0.34959 0.35047 0.35070 0.35081 0.35172 Eigenvalues --- 0.35193 0.35207 0.35241 0.35385 0.35681 Eigenvalues --- 0.35853 0.35907 0.35926 0.35953 0.35961 Eigenvalues --- 0.35978 0.35989 0.36004 0.36007 0.36012 Eigenvalues --- 0.36012 0.36033 0.36042 0.36274 0.37058 Eigenvalues --- 0.38576 0.41249 0.42828 0.43145 0.43416 Eigenvalues --- 0.43566 0.43771 0.44108 0.44415 0.45297 Eigenvalues --- 0.46071 0.47187 0.47599 0.47973 0.47994 Eigenvalues --- 0.48085 0.48379 0.48410 0.48524 0.48530 Eigenvalues --- 0.49053 0.50802 0.55172 0.56809 0.62446 Eigenvalues --- 0.75108 0.92958 0.94427 Eigenvalue 1 is 3.13D-06 Eigenvector: D94 D92 D90 D95 D93 1 -0.32442 -0.32190 -0.30605 -0.29961 -0.29708 D91 D85 D84 D83 D82 1 -0.28123 0.24972 0.24745 0.23421 0.22201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.98504674D-04. RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: -0.15783 0.20960 0.00000 3.00000 -0.78415 RFO-DIIS coefs: -1.72328 1.06271 -0.60705 Iteration 1 RMS(Cart)= 0.03673873 RMS(Int)= 0.00023901 Iteration 2 RMS(Cart)= 0.00044127 RMS(Int)= 0.00007232 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90358 0.00014 0.00076 -0.00054 0.00022 2.90380 R2 2.90240 0.00002 0.00027 -0.00035 -0.00008 2.90232 R3 2.89952 -0.00023 -0.00038 -0.00017 -0.00055 2.89897 R4 2.80743 0.00021 0.00013 0.00023 0.00035 2.80778 R5 2.06366 0.00011 0.00010 0.00009 0.00019 2.06385 R6 2.05863 -0.00002 0.00018 -0.00029 -0.00011 2.05852 R7 2.06409 0.00005 -0.00004 0.00022 0.00018 2.06427 R8 2.06343 0.00003 -0.00014 0.00018 0.00004 2.06347 R9 2.05793 0.00001 -0.00005 0.00018 0.00013 2.05806 R10 2.06353 0.00011 -0.00001 0.00007 0.00006 2.06359 R11 2.06446 0.00006 0.00002 0.00011 0.00014 2.06460 R12 2.06129 0.00002 -0.00004 0.00000 -0.00004 2.06125 R13 2.06502 0.00004 0.00005 -0.00005 -0.00000 2.06502 R14 2.53452 0.00008 0.00065 -0.00098 -0.00033 2.53419 R15 1.92284 0.00025 0.00054 -0.00025 0.00030 1.92313 R16 2.93957 -0.00027 -0.00191 0.00086 -0.00105 2.93853 R17 2.32843 0.00002 -0.00001 0.00053 0.00051 2.32895 R18 2.89444 -0.00018 0.00019 0.00095 0.00115 2.89559 R19 2.80987 0.00026 0.00341 -0.00248 0.00093 2.81080 R20 2.05780 -0.00026 -0.00081 0.00006 -0.00075 2.05705 R21 2.63473 -0.00002 -0.00106 0.00117 0.00011 2.63484 R22 2.63999 0.00036 0.00203 -0.00097 0.00106 2.64105 R23 2.63240 0.00009 0.00100 -0.00088 0.00012 2.63252 R24 2.04458 0.00007 -0.00015 -0.00001 -0.00016 2.04443 R25 2.62671 0.00009 -0.00077 0.00073 -0.00005 2.62666 R26 2.04751 0.00003 0.00001 0.00003 0.00004 2.04756 R27 2.63090 0.00028 0.00128 -0.00105 0.00023 2.63113 R28 2.04712 0.00003 0.00010 -0.00001 0.00009 2.04721 R29 2.62698 -0.00008 -0.00127 0.00130 0.00003 2.62701 R30 2.04762 0.00003 0.00001 0.00004 0.00005 2.04767 R31 2.04702 0.00013 0.00031 -0.00010 0.00021 2.04723 R32 2.78356 0.00097 0.00586 -0.00375 0.00211 2.78567 R33 2.57076 -0.00018 0.00109 -0.00107 0.00001 2.57078 R34 2.87224 -0.00025 -0.00135 0.00020 -0.00115 2.87109 R35 2.05563 0.00020 0.00115 -0.00097 0.00018 2.05581 R36 2.06172 -0.00038 -0.00080 0.00017 -0.00063 2.06110 R37 2.62986 0.00043 0.00276 -0.00228 0.00048 2.63034 R38 2.64299 -0.00029 -0.00213 0.00178 -0.00035 2.64264 R39 2.63464 0.00004 -0.00179 0.00193 0.00015 2.63478 R40 2.04411 0.00036 0.00055 0.00032 0.00087 2.04497 R41 2.62604 0.00021 0.00189 -0.00137 0.00052 2.62656 R42 2.04764 0.00005 0.00015 -0.00019 -0.00004 2.04760 R43 2.63344 0.00019 -0.00150 0.00185 0.00036 2.63380 R44 2.04713 0.00005 0.00012 -0.00003 0.00009 2.04722 R45 2.62538 0.00015 0.00177 -0.00161 0.00016 2.62554 R46 2.04767 0.00003 0.00002 0.00003 0.00005 2.04772 R47 2.05034 -0.00000 -0.00020 -0.00002 -0.00022 2.05011 R48 2.84429 -0.00003 -0.00086 -0.00003 -0.00088 2.84341 R49 2.33573 0.00003 -0.00060 0.00064 0.00004 2.33577 R50 2.63836 -0.00026 -0.00075 0.00109 0.00034 2.63871 R51 2.63724 0.00007 0.00071 -0.00087 -0.00016 2.63707 R52 2.62736 0.00015 -0.00031 0.00022 -0.00009 2.62727 R53 2.04676 0.00002 -0.00002 0.00012 0.00010 2.04686 R54 2.63081 0.00012 0.00044 0.00004 0.00048 2.63129 R55 2.04699 0.00002 0.00000 0.00005 0.00005 2.04704 R56 2.62968 0.00016 0.00022 -0.00019 0.00002 2.62970 R57 2.04695 0.00005 0.00015 -0.00007 0.00008 2.04703 R58 2.62945 0.00002 -0.00001 0.00030 0.00029 2.62974 R59 2.04698 0.00003 0.00003 0.00004 0.00007 2.04705 R60 2.04753 0.00011 0.00012 0.00018 0.00030 2.04783 A1 1.93155 -0.00008 -0.00226 0.00136 -0.00091 1.93063 A2 1.91476 0.00001 0.00139 -0.00167 -0.00027 1.91449 A3 1.92570 0.00001 -0.00264 0.00186 -0.00080 1.92491 A4 1.91342 0.00004 0.00142 -0.00138 0.00004 1.91346 A5 1.92533 0.00008 0.00134 0.00051 0.00181 1.92714 A6 1.85145 -0.00006 0.00099 -0.00081 0.00017 1.85162 A7 1.91463 0.00013 0.00117 -0.00113 0.00004 1.91467 A8 1.93849 -0.00007 -0.00095 0.00083 -0.00012 1.93836 A9 1.93114 -0.00002 0.00004 0.00034 0.00038 1.93152 A10 1.89387 -0.00004 -0.00053 0.00055 0.00002 1.89389 A11 1.88649 -0.00004 0.00000 -0.00030 -0.00030 1.88619 A12 1.89805 0.00003 0.00027 -0.00031 -0.00003 1.89802 A13 1.93000 0.00019 0.00215 -0.00166 0.00048 1.93048 A14 1.93947 0.00000 0.00031 0.00002 0.00033 1.93980 A15 1.91403 -0.00011 -0.00167 0.00063 -0.00104 1.91299 A16 1.89872 -0.00010 -0.00104 0.00096 -0.00009 1.89863 A17 1.88676 -0.00004 -0.00070 0.00034 -0.00036 1.88640 A18 1.89371 0.00006 0.00092 -0.00025 0.00067 1.89437 A19 1.93818 -0.00001 0.00024 0.00012 0.00037 1.93854 A20 1.91779 -0.00006 0.00006 -0.00025 -0.00019 1.91760 A21 1.93922 -0.00002 -0.00037 -0.00019 -0.00056 1.93866 A22 1.88733 0.00004 0.00045 -0.00036 0.00009 1.88742 A23 1.89372 0.00002 -0.00015 0.00016 0.00001 1.89373 A24 1.88603 0.00002 -0.00023 0.00053 0.00030 1.88633 A25 2.21019 0.00016 0.00023 0.00195 0.00156 2.21175 A26 2.05802 -0.00013 -0.00039 0.00152 0.00050 2.05852 A27 2.00842 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-0.08203 D126 0.01969 0.00003 0.00262 -0.00056 0.00206 0.02175 D127 -3.12168 -0.00000 -0.00036 0.00126 0.00088 -3.12080 D128 -3.04785 0.00002 0.00469 0.00051 0.00521 -3.04264 D129 0.07651 0.00002 0.00105 0.00400 0.00505 0.08157 D130 -0.00686 -0.00000 -0.00075 0.00093 0.00018 -0.00667 D131 3.11750 0.00000 -0.00439 0.00442 0.00003 3.11753 D132 -0.01682 -0.00003 -0.00244 -0.00034 -0.00278 -0.01960 D133 3.13012 -0.00002 -0.00169 0.00046 -0.00123 3.12889 D134 3.12456 0.00000 0.00056 -0.00217 -0.00161 3.12295 D135 -0.01168 0.00002 0.00132 -0.00137 -0.00005 -0.01174 D136 0.00099 0.00001 0.00038 0.00088 0.00126 0.00225 D137 -3.13664 0.00004 0.00220 0.00034 0.00254 -3.13409 D138 3.13721 -0.00001 -0.00038 0.00008 -0.00030 3.13691 D139 -0.00042 0.00002 0.00145 -0.00047 0.00098 0.00057 D140 0.01186 0.00002 0.00150 -0.00051 0.00098 0.01284 D141 -3.12842 0.00000 0.00193 -0.00173 0.00020 -3.12822 D142 -3.13370 -0.00001 -0.00033 0.00003 -0.00030 -3.13399 D143 0.00921 -0.00003 0.00010 -0.00118 -0.00108 0.00813 D144 -0.00890 -0.00003 -0.00131 -0.00040 -0.00170 -0.01060 D145 -3.13340 -0.00003 0.00232 -0.00386 -0.00154 -3.13493 D146 3.13139 -0.00001 -0.00174 0.00081 -0.00093 3.13046 D147 0.00689 -0.00001 0.00189 -0.00265 -0.00076 0.00613 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.155292 0.001800 NO RMS Displacement 0.036717 0.001200 NO Predicted change in Energy=-5.598667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265409 2.662755 1.304286 2 6 0 -3.767880 2.809130 1.017283 3 1 0 -4.155915 3.693034 1.528086 4 1 0 -3.953691 2.917338 -0.050605 5 1 0 -4.316843 1.938291 1.382709 6 6 0 -1.499864 3.905256 0.825809 7 1 0 -0.437651 3.817231 1.063062 8 1 0 -1.608813 4.044083 -0.248874 9 1 0 -1.887780 4.791950 1.331542 10 6 0 -2.043222 2.468452 2.809691 11 1 0 -0.980929 2.355366 3.038566 12 1 0 -2.417587 3.335957 3.354719 13 1 0 -2.572508 1.584644 3.174206 14 7 0 -1.732203 1.440893 0.648247 15 6 0 -1.733622 1.170384 -0.665224 16 6 0 -1.178764 -0.215381 -1.100904 17 6 0 -2.183846 -1.358945 -0.927827 18 6 0 -3.490585 -1.144016 -0.491594 19 6 0 -4.399912 -2.196885 -0.419268 20 6 0 -4.016587 -3.482258 -0.783805 21 6 0 -2.717142 -3.705111 -1.231431 22 6 0 -1.813165 -2.651779 -1.307840 23 1 0 -0.810287 -2.844568 -1.669374 24 1 0 -2.406244 -4.699980 -1.527621 25 1 0 -4.722289 -4.301964 -0.723067 26 1 0 -5.408972 -2.007382 -0.073000 27 1 0 -3.814348 -0.153605 -0.200572 28 7 0 0.184673 -0.561193 -0.617327 29 6 0 1.295706 -0.454567 -1.580264 30 6 0 2.192308 0.765104 -1.450520 31 6 0 1.834880 1.906300 -0.738240 32 6 0 2.685390 3.010296 -0.695711 33 6 0 3.902842 2.985854 -1.365844 34 6 0 4.269767 1.845450 -2.078142 35 6 0 3.421782 0.745534 -2.116554 36 1 0 3.718432 -0.140163 -2.668362 37 1 0 5.219239 1.811077 -2.599225 38 1 0 4.564527 3.842839 -1.328675 39 1 0 2.391831 3.889585 -0.134693 40 1 0 0.894013 1.940161 -0.204686 41 1 0 1.912243 -1.348919 -1.520926 42 1 0 0.850698 -0.462495 -2.576004 43 6 0 0.378692 -0.988806 0.659458 44 6 0 1.716853 -1.550527 1.056728 45 6 0 2.475446 -0.868475 2.010204 46 6 0 3.670624 -1.409683 2.470157 47 6 0 4.104956 -2.645911 1.999061 48 6 0 3.340881 -3.337751 1.064158 49 6 0 2.153147 -2.790538 0.588348 50 1 0 1.562667 -3.340565 -0.134934 51 1 0 3.667038 -4.305549 0.703019 52 1 0 5.032748 -3.070501 2.362845 53 1 0 4.259122 -0.868649 3.201171 54 1 0 2.130112 0.085175 2.390353 55 8 0 -0.517116 -0.936947 1.509534 56 1 0 -1.055920 -0.078068 -2.173742 57 8 0 -2.158390 1.923875 -1.543117 58 1 0 -1.415783 0.679070 1.244212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1815407 0.1351938 0.1026733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.1157411780 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.06D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 8.89D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.005618 0.001425 -0.003139 Ang= -0.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 45583212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3769 2185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-13 for 3100 3079. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1267.99654908 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000070806 -0.000062075 0.000017868 2 6 0.000089097 -0.000068203 0.000150007 3 1 0.000005433 -0.000019268 0.000063589 4 1 0.000065796 0.000004422 -0.000034075 5 1 0.000019968 -0.000005230 -0.000023915 6 6 -0.000210747 -0.000092627 -0.000073777 7 1 0.000034493 0.000082680 0.000008446 8 1 -0.000032206 0.000030151 0.000054314 9 1 0.000068718 0.000058132 0.000020501 10 6 -0.000141361 0.000044879 -0.000010700 11 1 -0.000018513 0.000026385 -0.000017634 12 1 0.000021509 -0.000004234 0.000036784 13 1 0.000038870 -0.000037040 0.000012593 14 7 0.000307182 0.000243736 0.000193854 15 6 -0.000503657 0.000020736 0.000314837 16 6 -0.000033415 0.000034838 0.000443099 17 6 0.000014257 0.000102789 -0.000085950 18 6 0.000080188 0.000267881 -0.000016238 19 6 -0.000116955 -0.000070552 -0.000007838 20 6 0.000149946 -0.000089306 0.000104107 21 6 -0.000021712 0.000237855 -0.000156441 22 6 -0.000314388 -0.000212881 -0.000039118 23 1 0.000259932 0.000115630 -0.000173090 24 1 -0.000001077 -0.000015726 -0.000001572 25 1 -0.000020253 0.000017866 0.000016359 26 1 0.000031454 -0.000005617 -0.000003194 27 1 0.000050326 -0.000037604 -0.000019328 28 7 0.000245559 -0.000311467 -0.000277042 29 6 -0.000021250 -0.000040998 -0.000190466 30 6 -0.000450769 0.000583980 0.000087209 31 6 0.000216029 -0.000005076 -0.000011372 32 6 0.000055856 -0.000297509 0.000074419 33 6 -0.000107773 -0.000110859 -0.000229311 34 6 0.000214072 0.000026667 0.000037305 35 6 -0.000016041 -0.000038048 0.000237510 36 1 -0.000062894 -0.000001983 0.000011199 37 1 0.000035498 -0.000014890 -0.000035390 38 1 -0.000030547 0.000089297 0.000100677 39 1 0.000072137 0.000074158 -0.000006728 40 1 0.000120929 0.000120464 -0.000083269 41 1 -0.000106590 -0.000169688 0.000016614 42 1 0.000020979 -0.000012074 -0.000175710 43 6 -0.000571459 -0.000097378 0.000189116 44 6 0.000911220 -0.000036512 -0.000201334 45 6 -0.000282737 0.000048413 0.000153185 46 6 -0.000045517 -0.000046386 -0.000086091 47 6 0.000123423 0.000020928 0.000020043 48 6 -0.000168042 0.000042694 0.000166183 49 6 -0.000306844 -0.000011894 0.000017113 50 1 0.000056890 0.000002553 0.000086643 51 1 0.000024498 -0.000014102 -0.000031517 52 1 0.000015804 -0.000002014 -0.000028195 53 1 -0.000005239 0.000007882 -0.000004637 54 1 -0.000018266 0.000080201 0.000011740 55 8 0.000021530 -0.000230983 -0.000154480 56 1 -0.000060463 -0.000058382 0.000047885 57 8 0.000200874 -0.000001781 -0.000261229 58 1 0.000025447 -0.000162830 -0.000253556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911220 RMS 0.000161546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750280 RMS 0.000146610 Search for a local minimum. Step number 45 out of a maximum of 319 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 29 32 34 36 35 37 38 39 41 42 43 44 45 DE= 1.10D-05 DEPred=-5.60D-06 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.50D-01 DXMaxT set to 1.73D-01 ITU= -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 0 0 0 0 0 Eigenvalues --- 0.00000 0.00197 0.00207 0.00331 0.00352 Eigenvalues --- 0.00394 0.00561 0.00847 0.01022 0.01266 Eigenvalues --- 0.01529 0.01667 0.01824 0.01905 0.02040 Eigenvalues --- 0.02146 0.02240 0.02251 0.02260 0.02272 Eigenvalues --- 0.02277 0.02286 0.02291 0.02294 0.02295 Eigenvalues --- 0.02298 0.02300 0.02301 0.02303 0.02304 Eigenvalues --- 0.02308 0.02309 0.02311 0.02313 0.02321 Eigenvalues --- 0.02330 0.02390 0.02484 0.02706 0.03126 Eigenvalues --- 0.04101 0.04607 0.04777 0.05354 0.05465 Eigenvalues --- 0.05509 0.05531 0.05674 0.05691 0.05709 Eigenvalues --- 0.05889 0.06060 0.06140 0.06546 0.06862 Eigenvalues --- 0.07301 0.07635 0.10828 0.14284 0.15296 Eigenvalues --- 0.15378 0.15628 0.15812 0.15871 0.15916 Eigenvalues --- 0.15966 0.15982 0.15992 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16006 0.16012 0.16016 0.16027 Eigenvalues --- 0.16044 0.16095 0.16124 0.16208 0.16290 Eigenvalues --- 0.16917 0.20683 0.21945 0.21979 0.22003 Eigenvalues --- 0.22030 0.22101 0.22187 0.22263 0.22807 Eigenvalues --- 0.23223 0.23468 0.23770 0.24385 0.25030 Eigenvalues --- 0.25241 0.25529 0.26523 0.26997 0.27684 Eigenvalues --- 0.29274 0.29487 0.30036 0.30441 0.31888 Eigenvalues --- 0.32318 0.33281 0.33848 0.34099 0.34531 Eigenvalues --- 0.34953 0.35050 0.35069 0.35081 0.35167 Eigenvalues --- 0.35188 0.35209 0.35258 0.35380 0.35550 Eigenvalues --- 0.35885 0.35893 0.35945 0.35956 0.35962 Eigenvalues --- 0.35976 0.35991 0.36004 0.36008 0.36012 Eigenvalues --- 0.36015 0.36036 0.36044 0.36281 0.37020 Eigenvalues --- 0.38260 0.41018 0.42379 0.43015 0.43438 Eigenvalues --- 0.43579 0.43769 0.43942 0.44310 0.45012 Eigenvalues --- 0.45955 0.47202 0.47660 0.47959 0.48037 Eigenvalues --- 0.48088 0.48379 0.48404 0.48525 0.48577 Eigenvalues --- 0.48937 0.50216 0.53448 0.56834 0.62330 Eigenvalues --- 0.72292 0.92786 0.94374 Eigenvalue 1 is 2.28D-08 Eigenvector: D94 D92 D90 D95 D93 1 -0.34111 -0.33846 -0.32551 -0.32220 -0.31954 D91 D85 D84 D83 D82 1 -0.30659 0.22998 0.22899 0.21879 0.20663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.86346249D-04. RFO-DIIS uses 7 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45175 0.54825 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14556061 RMS(Int)= 0.00884658 Iteration 2 RMS(Cart)= 0.03195637 RMS(Int)= 0.00051199 Iteration 3 RMS(Cart)= 0.00085083 RMS(Int)= 0.00001473 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90380 0.00015 -0.00012 -0.00036 -0.00048 2.90332 R2 2.90232 0.00000 0.00004 -0.00021 -0.00017 2.90215 R3 2.89897 -0.00008 0.00030 0.00039 0.00070 2.89967 R4 2.80778 0.00011 -0.00019 -0.00014 -0.00033 2.80745 R5 2.06385 0.00003 -0.00010 -0.00009 -0.00019 2.06366 R6 2.05852 -0.00005 0.00006 -0.00003 0.00003 2.05855 R7 2.06427 -0.00001 -0.00010 0.00014 0.00005 2.06431 R8 2.06347 0.00002 -0.00002 -0.00002 -0.00004 2.06343 R9 2.05806 0.00006 -0.00007 0.00019 0.00012 2.05818 R10 2.06359 0.00007 -0.00003 -0.00024 -0.00027 2.06332 R11 2.06460 0.00002 -0.00007 0.00002 -0.00006 2.06454 R12 2.06125 0.00003 0.00002 -0.00010 -0.00008 2.06117 R13 2.06502 0.00002 0.00000 -0.00003 -0.00003 2.06500 R14 2.53419 0.00024 0.00018 -0.00059 -0.00041 2.53379 R15 1.92313 0.00029 -0.00016 -0.00056 -0.00072 1.92241 R16 2.93853 0.00015 0.00057 0.00096 0.00153 2.94006 R17 2.32895 -0.00020 -0.00028 -0.00033 -0.00061 2.32834 R18 2.89559 -0.00042 -0.00063 0.00196 0.00133 2.89692 R19 2.81080 0.00027 -0.00051 -0.00105 -0.00156 2.80924 R20 2.05705 -0.00000 0.00041 -0.00003 0.00038 2.05743 R21 2.63484 -0.00016 -0.00006 0.00062 0.00056 2.63540 R22 2.64105 0.00002 -0.00058 0.00007 -0.00051 2.64053 R23 2.63252 0.00008 -0.00006 -0.00052 -0.00058 2.63193 R24 2.04443 0.00003 0.00009 -0.00017 -0.00009 2.04434 R25 2.62666 0.00003 0.00003 0.00032 0.00034 2.62700 R26 2.04756 0.00001 -0.00002 -0.00001 -0.00003 2.04752 R27 2.63113 0.00022 -0.00012 -0.00068 -0.00081 2.63032 R28 2.04721 0.00000 -0.00005 0.00000 -0.00005 2.04717 R29 2.62701 -0.00017 -0.00002 0.00076 0.00074 2.62775 R30 2.04767 0.00000 -0.00003 0.00000 -0.00002 2.04765 R31 2.04723 0.00012 -0.00012 0.00045 0.00034 2.04756 R32 2.78567 0.00026 -0.00116 -0.00758 -0.00874 2.77693 R33 2.57078 0.00000 -0.00001 -0.00117 -0.00118 2.56960 R34 2.87109 0.00026 0.00063 0.00208 0.00271 2.87381 R35 2.05581 0.00008 -0.00010 -0.00072 -0.00082 2.05500 R36 2.06110 -0.00013 0.00034 0.00070 0.00104 2.06214 R37 2.63034 0.00038 -0.00026 -0.00389 -0.00415 2.62619 R38 2.64264 -0.00014 0.00019 0.00307 0.00327 2.64591 R39 2.63478 -0.00011 -0.00008 0.00334 0.00326 2.63804 R40 2.04497 -0.00011 -0.00048 0.00003 -0.00045 2.04453 R41 2.62656 0.00002 -0.00028 -0.00274 -0.00303 2.62353 R42 2.04760 0.00006 0.00002 -0.00007 -0.00005 2.04755 R43 2.63380 -0.00013 -0.00020 0.00291 0.00271 2.63650 R44 2.04722 0.00001 -0.00005 -0.00008 -0.00013 2.04709 R45 2.62554 0.00013 -0.00009 -0.00293 -0.00302 2.62253 R46 2.04772 0.00000 -0.00003 0.00003 0.00000 2.04772 R47 2.05011 0.00005 0.00012 0.00021 0.00034 2.05045 R48 2.84341 -0.00012 0.00048 0.00151 0.00200 2.84541 R49 2.33577 0.00012 -0.00002 -0.00061 -0.00063 2.33514 R50 2.63871 -0.00035 -0.00019 0.00020 0.00001 2.63872 R51 2.63707 0.00012 0.00009 -0.00091 -0.00082 2.63626 R52 2.62727 0.00008 0.00005 0.00071 0.00076 2.62803 R53 2.04686 -0.00001 -0.00005 0.00022 0.00017 2.04703 R54 2.63129 -0.00000 -0.00026 -0.00016 -0.00043 2.63087 R55 2.04704 -0.00000 -0.00003 0.00003 -0.00000 2.04704 R56 2.62970 0.00013 -0.00001 -0.00007 -0.00008 2.62963 R57 2.04703 0.00003 -0.00005 -0.00009 -0.00013 2.04690 R58 2.62974 -0.00012 -0.00016 0.00037 0.00021 2.62996 R59 2.04705 -0.00000 -0.00004 0.00006 0.00002 2.04707 R60 2.04783 -0.00000 -0.00016 0.00087 0.00071 2.04854 A1 1.93063 -0.00005 0.00050 -0.00006 0.00044 1.93108 A2 1.91449 -0.00009 0.00015 -0.00010 0.00004 1.91453 A3 1.92491 0.00020 0.00044 0.00017 0.00061 1.92552 A4 1.91346 0.00015 -0.00002 -0.00008 -0.00010 1.91336 A5 1.92714 -0.00015 -0.00099 -0.00020 -0.00119 1.92595 A6 1.85162 -0.00005 -0.00010 0.00028 0.00018 1.85180 A7 1.91467 0.00009 -0.00002 -0.00050 -0.00052 1.91415 A8 1.93836 -0.00004 0.00007 0.00022 0.00029 1.93865 A9 1.93152 -0.00004 -0.00021 0.00031 0.00010 1.93162 A10 1.89389 -0.00003 -0.00001 0.00028 0.00027 1.89416 A11 1.88619 -0.00002 0.00017 -0.00005 0.00012 1.88631 A12 1.89802 0.00005 0.00002 -0.00027 -0.00025 1.89777 A13 1.93048 0.00012 -0.00026 -0.00041 -0.00068 1.92980 A14 1.93980 -0.00006 -0.00018 0.00004 -0.00014 1.93965 A15 1.91299 0.00007 0.00057 -0.00054 0.00003 1.91302 A16 1.89863 -0.00003 0.00005 0.00048 0.00052 1.89916 A17 1.88640 -0.00008 0.00020 0.00025 0.00045 1.88685 A18 1.89437 -0.00003 -0.00037 0.00022 -0.00015 1.89422 A19 1.93854 -0.00004 -0.00020 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3.10263 0.00013 0.00226 0.01385 0.01601 3.11864 D101 -0.04136 0.00009 0.00270 0.01594 0.01855 -0.02281 D102 -0.00739 0.00003 0.00072 -0.00143 -0.00069 -0.00808 D103 3.13180 -0.00000 0.00116 0.00066 0.00185 3.13365 D104 0.00071 0.00002 -0.00011 -0.00237 -0.00249 -0.00178 D105 -3.13952 0.00000 0.00003 -0.00132 -0.00129 -3.14081 D106 3.13394 -0.00004 0.00030 -0.00267 -0.00240 3.13153 D107 -0.00629 -0.00006 0.00044 -0.00162 -0.00120 -0.00749 D108 -0.00390 -0.00000 0.00056 -0.00016 0.00041 -0.00349 D109 -3.13727 -0.00007 -0.00060 0.00132 0.00073 -3.13654 D110 3.13632 0.00002 0.00042 -0.00121 -0.00080 3.13552 D111 0.00295 -0.00005 -0.00074 0.00027 -0.00048 0.00247 D112 0.00143 -0.00000 -0.00036 0.00185 0.00149 0.00292 D113 -3.13423 0.00000 -0.00023 -0.00070 -0.00095 -3.13518 D114 3.13480 0.00006 0.00079 0.00038 0.00118 3.13597 D115 -0.00086 0.00007 0.00092 -0.00218 -0.00127 -0.00212 D116 0.00428 -0.00001 -0.00028 -0.00106 -0.00136 0.00291 D117 -3.13492 0.00003 -0.00072 -0.00315 -0.00390 -3.13882 D118 3.13995 -0.00002 -0.00041 0.00148 0.00107 3.14102 D119 0.00076 0.00002 -0.00085 -0.00060 -0.00147 -0.00071 D120 2.01520 -0.00006 -0.02018 -0.08552 -0.10570 1.90950 D121 -1.23119 0.00001 -0.01746 -0.08323 -0.10068 -1.33187 D122 -1.13255 -0.00014 -0.01589 -0.08417 -0.10006 -1.23261 D123 1.90425 -0.00007 -0.01316 -0.08188 -0.09504 1.80920 D124 3.06053 -0.00001 0.00158 0.00012 0.00171 3.06224 D125 -0.08203 -0.00003 0.00223 0.00169 0.00392 -0.07810 D126 0.02175 -0.00003 -0.00113 -0.00191 -0.00303 0.01872 D127 -3.12080 -0.00005 -0.00048 -0.00034 -0.00083 -3.12163 D128 -3.04264 -0.00007 -0.00286 -0.00148 -0.00433 -3.04697 D129 0.08157 -0.00007 -0.00277 0.00187 -0.00090 0.08067 D130 -0.00667 0.00002 -0.00010 0.00086 0.00076 -0.00591 D131 3.11753 0.00003 -0.00002 0.00421 0.00420 3.12173 D132 -0.01960 0.00001 0.00153 0.00153 0.00306 -0.01655 D133 3.12889 -0.00000 0.00067 0.00153 0.00220 3.13110 D134 3.12295 0.00004 0.00088 -0.00004 0.00084 3.12380 D135 -0.01174 0.00002 0.00003 -0.00004 -0.00001 -0.01175 D136 0.00225 0.00001 -0.00069 -0.00009 -0.00078 0.00148 D137 -3.13409 -0.00000 -0.00139 -0.00050 -0.00190 -3.13599 D138 3.13691 0.00002 0.00016 -0.00009 0.00007 3.13699 D139 0.00057 0.00001 -0.00054 -0.00051 -0.00104 -0.00048 D140 0.01284 -0.00001 -0.00054 -0.00094 -0.00148 0.01136 D141 -3.12822 -0.00001 -0.00011 -0.00203 -0.00214 -3.13036 D142 -3.13399 0.00000 0.00016 -0.00053 -0.00037 -3.13436 D143 0.00813 0.00000 0.00059 -0.00162 -0.00102 0.00711 D144 -0.01060 -0.00001 0.00093 0.00055 0.00149 -0.00912 D145 -3.13493 -0.00001 0.00084 -0.00275 -0.00191 -3.13684 D146 3.13046 -0.00001 0.00051 0.00163 0.00214 3.13260 D147 0.00613 -0.00001 0.00042 -0.00167 -0.00125 0.00488 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.928640 0.001800 NO RMS Displacement 0.159795 0.001200 NO Predicted change in Energy=-1.789578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258282 2.576718 1.456527 2 6 0 -3.750078 2.745786 1.130350 3 1 0 -4.152689 3.598045 1.681819 4 1 0 -3.901001 2.919878 0.065658 5 1 0 -4.312188 1.856190 1.423542 6 6 0 -1.473834 3.840372 1.073958 7 1 0 -0.421016 3.734673 1.343563 8 1 0 -1.544599 4.037995 0.005238 9 1 0 -1.877639 4.699611 1.613225 10 6 0 -2.085148 2.296556 2.955203 11 1 0 -1.031270 2.163947 3.210796 12 1 0 -2.472604 3.134392 3.536222 13 1 0 -2.629774 1.397073 3.252544 14 7 0 -1.706514 1.392302 0.749537 15 6 0 -1.669135 1.197379 -0.576515 16 6 0 -1.111550 -0.166176 -1.076880 17 6 0 -2.134599 -1.305794 -1.008449 18 6 0 -3.458241 -1.095916 -0.622684 19 6 0 -4.380464 -2.139416 -0.642472 20 6 0 -3.993949 -3.410787 -1.050807 21 6 0 -2.678244 -3.627431 -1.450035 22 6 0 -1.760341 -2.583013 -1.434031 23 1 0 -0.744782 -2.772813 -1.760587 24 1 0 -2.363738 -4.610561 -1.779678 25 1 0 -4.709947 -4.223689 -1.061202 26 1 0 -5.402306 -1.954223 -0.333410 27 1 0 -3.785516 -0.116628 -0.299862 28 7 0 0.229527 -0.561217 -0.571512 29 6 0 1.356738 -0.466476 -1.509497 30 6 0 2.175400 0.814531 -1.470771 31 6 0 1.891531 1.894216 -0.643113 32 6 0 2.677175 3.047289 -0.687632 33 6 0 3.755068 3.130425 -1.558634 34 6 0 4.050129 2.048135 -2.388155 35 6 0 3.268149 0.902584 -2.341735 36 1 0 3.507103 0.065088 -2.988911 37 1 0 4.892154 2.097407 -3.068427 38 1 0 4.366630 4.024053 -1.588718 39 1 0 2.441093 3.878796 -0.034276 40 1 0 1.061261 1.844066 0.048757 41 1 0 2.023811 -1.309803 -1.347078 42 1 0 0.950286 -0.596000 -2.513894 43 6 0 0.381577 -1.046610 0.689541 44 6 0 1.710661 -1.617594 1.107543 45 6 0 2.489623 -0.909420 2.024876 46 6 0 3.676510 -1.455421 2.501549 47 6 0 4.083181 -2.718822 2.081255 48 6 0 3.299354 -3.433879 1.180873 49 6 0 2.118688 -2.884549 0.689821 50 1 0 1.512817 -3.451448 -0.007812 51 1 0 3.604516 -4.421740 0.857665 52 1 0 5.005051 -3.145957 2.456721 53 1 0 4.280018 -0.895451 3.205565 54 1 0 2.167427 0.066802 2.366334 55 8 0 -0.541398 -1.035676 1.511102 56 1 0 -0.949645 0.038109 -2.133958 57 8 0 -2.062675 2.002636 -1.421956 58 1 0 -1.421478 0.592795 1.310283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1749873 0.1347312 0.1043151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2940.0375311160 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.13D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.41D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999876 -0.015575 -0.000889 -0.002010 Ang= -1.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46052172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2295 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 4.49D-13 for 2289 2275. Error on total polarization charges = 0.02388 SCF Done: E(RB3LYP) = -1267.99680266 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000144516 0.000013062 -0.000223170 2 6 0.000049434 -0.000113767 0.000210042 3 1 0.000044006 -0.000009827 0.000146618 4 1 0.000079226 -0.000001112 -0.000035275 5 1 0.000053147 -0.000006853 -0.000029196 6 6 -0.000210062 -0.000096193 -0.000055064 7 1 -0.000074799 0.000223952 -0.000096735 8 1 -0.000009568 -0.000018331 -0.000000076 9 1 0.000196165 0.000036349 0.000049003 10 6 -0.000253930 0.000158381 0.000046400 11 1 -0.000023652 0.000048944 -0.000023548 12 1 0.000032110 -0.000004738 0.000064415 13 1 0.000009211 -0.000057100 0.000023703 14 7 0.000241455 0.000124938 0.000512481 15 6 -0.000549305 0.000070587 -0.000255684 16 6 0.000052787 0.000174549 0.000957169 17 6 0.000073802 0.000230169 0.000063112 18 6 0.000166620 0.000316713 -0.000137681 19 6 -0.000233347 -0.000186748 -0.000047667 20 6 0.000257274 -0.000100739 0.000302311 21 6 0.000022710 0.000397381 -0.000462672 22 6 -0.000763246 -0.000331032 0.000001717 23 1 0.000536768 0.000031517 -0.000075680 24 1 -0.000034259 -0.000019359 0.000035660 25 1 -0.000041402 0.000019436 0.000016470 26 1 0.000041345 -0.000003773 0.000009906 27 1 0.000122343 0.000006862 -0.000023408 28 7 0.001041716 -0.001267635 -0.000926102 29 6 0.000061383 0.000695606 -0.000201499 30 6 -0.002263409 0.001651907 0.000600200 31 6 0.000766057 -0.000173280 -0.000252423 32 6 0.000248442 -0.001010794 0.000130542 33 6 -0.000633147 0.000051846 -0.000550364 34 6 0.000756333 0.000142890 -0.000284949 35 6 0.000147725 -0.000217232 0.000535263 36 1 -0.000081528 0.000038115 0.000206519 37 1 0.000059498 0.000043206 0.000003172 38 1 -0.000037856 0.000144367 0.000223765 39 1 0.000066624 0.000004756 0.000056358 40 1 0.000132827 0.000038701 0.000605822 41 1 -0.000043155 -0.000515061 -0.000346357 42 1 0.000061116 0.000078152 -0.000366274 43 6 -0.000814230 -0.000115555 0.000269843 44 6 0.001495210 0.000184740 -0.000238793 45 6 -0.000491436 -0.000004901 0.000136405 46 6 -0.000005964 -0.000060169 -0.000052713 47 6 0.000129285 0.000073987 0.000030988 48 6 -0.000342429 0.000055006 0.000265784 49 6 -0.000657583 -0.000316780 0.000056898 50 1 0.000272093 0.000112080 -0.000002525 51 1 0.000039252 -0.000000335 -0.000071917 52 1 0.000038194 -0.000030000 -0.000056487 53 1 -0.000012400 0.000000017 -0.000031321 54 1 -0.000047867 0.000055683 -0.000032832 55 8 0.000083461 -0.000497005 -0.000096039 56 1 -0.000122641 -0.000025746 -0.000024639 57 8 0.000174314 0.000170685 -0.000118316 58 1 0.000050764 -0.000210522 -0.000441158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263409 RMS 0.000383543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019239 RMS 0.000332292 Search for a local minimum. Step number 46 out of a maximum of 319 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 34 43 45 46 DE= -2.54D-04 DEPred=-1.79D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 2.9128D-01 2.3302D+00 Trust test= 1.42D+00 RLast= 7.77D-01 DXMaxT set to 2.91D-01 ITU= 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 ITU= 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 0 0 0 0 0 Eigenvalues --- -0.01653 0.00000 0.00199 0.00218 0.00339 Eigenvalues --- 0.00345 0.00403 0.00673 0.00870 0.01160 Eigenvalues --- 0.01441 0.01542 0.01710 0.01867 0.01917 Eigenvalues --- 0.02131 0.02211 0.02249 0.02254 0.02263 Eigenvalues --- 0.02274 0.02278 0.02280 0.02290 0.02294 Eigenvalues --- 0.02295 0.02298 0.02299 0.02300 0.02303 Eigenvalues --- 0.02304 0.02307 0.02310 0.02312 0.02313 Eigenvalues --- 0.02327 0.02330 0.02431 0.02622 0.02994 Eigenvalues --- 0.03858 0.04357 0.04551 0.04960 0.05444 Eigenvalues --- 0.05505 0.05527 0.05599 0.05676 0.05692 Eigenvalues --- 0.05713 0.06057 0.06130 0.06440 0.06689 Eigenvalues --- 0.06942 0.07441 0.10455 0.11828 0.14564 Eigenvalues --- 0.15272 0.15352 0.15615 0.15806 0.15856 Eigenvalues --- 0.15932 0.15964 0.15989 0.15992 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16016 Eigenvalues --- 0.16024 0.16062 0.16090 0.16109 0.16231 Eigenvalues --- 0.16642 0.16716 0.20297 0.21934 0.21983 Eigenvalues --- 0.21995 0.22041 0.22071 0.22139 0.22387 Eigenvalues --- 0.23123 0.23245 0.23503 0.23737 0.24600 Eigenvalues --- 0.25161 0.25389 0.25770 0.26873 0.27676 Eigenvalues --- 0.28904 0.29344 0.29556 0.29924 0.30876 Eigenvalues --- 0.31719 0.32308 0.33530 0.34024 0.34443 Eigenvalues --- 0.34849 0.34940 0.35047 0.35070 0.35081 Eigenvalues --- 0.35177 0.35186 0.35203 0.35264 0.35385 Eigenvalues --- 0.35811 0.35897 0.35900 0.35952 0.35960 Eigenvalues --- 0.35972 0.35987 0.36003 0.36007 0.36008 Eigenvalues --- 0.36012 0.36025 0.36048 0.36194 0.36269 Eigenvalues --- 0.36977 0.40021 0.41192 0.42878 0.43442 Eigenvalues --- 0.43546 0.43630 0.43726 0.44191 0.44738 Eigenvalues --- 0.45527 0.46657 0.47374 0.47911 0.47957 Eigenvalues --- 0.48072 0.48135 0.48363 0.48474 0.48513 Eigenvalues --- 0.48803 0.49433 0.51572 0.55593 0.61125 Eigenvalues --- 0.70149 0.92980 0.94336 Eigenvalue 2 is 9.62D-09 Eigenvector: D94 D92 D90 D95 D93 1 -0.32261 -0.32191 -0.30848 -0.30167 -0.30096 D91 D85 D84 D83 D120 1 -0.28754 0.21477 0.20705 0.20285 0.19253 Use linear search instead of GDIIS. RFO step: Lambda=-1.68935427D-02 EMin=-1.65290216D-02 I= 1 Eig= -1.65D-02 Dot1= 1.48D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.48D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.80D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.25626321 RMS(Int)= 0.00933187 Iteration 2 RMS(Cart)= 0.04407965 RMS(Int)= 0.00041869 Iteration 3 RMS(Cart)= 0.00086402 RMS(Int)= 0.00033803 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00033803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90332 0.00029 0.00000 0.00757 0.00757 2.91088 R2 2.90215 0.00009 0.00000 0.00206 0.00206 2.90421 R3 2.89967 -0.00028 0.00000 -0.01897 -0.01897 2.88069 R4 2.80745 0.00006 0.00000 -0.00031 -0.00031 2.80714 R5 2.06366 0.00010 0.00000 0.00226 0.00226 2.06592 R6 2.05855 -0.00006 0.00000 -0.00252 -0.00252 2.05602 R7 2.06431 -0.00002 0.00000 0.00144 0.00144 2.06575 R8 2.06343 0.00013 0.00000 0.00162 0.00162 2.06505 R9 2.05818 -0.00001 0.00000 -0.00226 -0.00226 2.05591 R10 2.06332 0.00020 0.00000 0.00147 0.00147 2.06479 R11 2.06454 0.00003 0.00000 0.00064 0.00064 2.06518 R12 2.06117 0.00006 0.00000 -0.00200 -0.00200 2.05917 R13 2.06500 0.00005 0.00000 -0.00002 -0.00002 2.06498 R14 2.53379 0.00017 0.00000 -0.00802 -0.00802 2.52577 R15 1.92241 0.00044 0.00000 0.00662 0.00662 1.92903 R16 2.94006 -0.00012 0.00000 -0.01983 -0.01983 2.92022 R17 2.32834 0.00004 0.00000 0.00285 0.00285 2.33119 R18 2.89692 -0.00046 0.00000 0.00221 0.00221 2.89913 R19 2.80924 0.00036 0.00000 0.01033 0.01033 2.81957 R20 2.05743 0.00003 0.00000 -0.00606 -0.00606 2.05137 R21 2.63540 -0.00027 0.00000 -0.00340 -0.00340 2.63200 R22 2.64053 0.00009 0.00000 0.01035 0.01036 2.65089 R23 2.63193 0.00020 0.00000 -0.00164 -0.00163 2.63030 R24 2.04434 0.00009 0.00000 0.00153 0.00153 2.04587 R25 2.62700 0.00001 0.00000 -0.00079 -0.00079 2.62621 R26 2.04752 0.00002 0.00000 -0.00095 -0.00095 2.04657 R27 2.63032 0.00041 0.00000 0.00247 0.00247 2.63278 R28 2.04717 0.00002 0.00000 0.00029 0.00029 2.04745 R29 2.62775 -0.00033 0.00000 -0.00615 -0.00615 2.62159 R30 2.04765 0.00002 0.00000 -0.00043 -0.00043 2.04722 R31 2.04756 -0.00007 0.00000 0.00193 0.00193 2.04949 R32 2.77693 0.00088 0.00000 0.02749 0.02749 2.80442 R33 2.56960 0.00022 0.00000 0.00411 0.00411 2.57370 R34 2.87381 -0.00031 0.00000 -0.01900 -0.01900 2.85480 R35 2.05500 0.00045 0.00000 0.01946 0.01946 2.07446 R36 2.06214 -0.00022 0.00000 -0.00673 -0.00673 2.05541 R37 2.62619 0.00091 0.00000 0.00681 0.00679 2.63298 R38 2.64591 -0.00042 0.00000 -0.00567 -0.00572 2.64019 R39 2.63804 -0.00061 0.00000 -0.00837 -0.00836 2.62968 R40 2.04453 0.00030 0.00000 0.01376 0.01376 2.05829 R41 2.62353 0.00045 0.00000 0.00613 0.00617 2.62970 R42 2.04755 0.00008 0.00000 -0.00129 -0.00129 2.04627 R43 2.63650 -0.00027 0.00000 0.00065 0.00068 2.63718 R44 2.04709 0.00004 0.00000 -0.00009 -0.00009 2.04700 R45 2.62253 0.00053 0.00000 0.00217 0.00216 2.62468 R46 2.04772 0.00001 0.00000 -0.00039 -0.00039 2.04733 R47 2.05045 0.00002 0.00000 -0.00308 -0.00308 2.04737 R48 2.84541 -0.00002 0.00000 -0.02145 -0.02145 2.82396 R49 2.33514 0.00038 0.00000 -0.00257 -0.00257 2.33258 R50 2.63872 -0.00051 0.00000 -0.00488 -0.00486 2.63385 R51 2.63626 0.00033 0.00000 -0.00583 -0.00582 2.63044 R52 2.62803 0.00009 0.00000 -0.00361 -0.00361 2.62442 R53 2.04703 -0.00005 0.00000 0.00147 0.00147 2.04850 R54 2.63087 0.00003 0.00000 0.00514 0.00512 2.63599 R55 2.04704 0.00001 0.00000 -0.00064 -0.00064 2.04640 R56 2.62963 0.00018 0.00000 -0.00062 -0.00063 2.62900 R57 2.04690 0.00006 0.00000 0.00022 0.00022 2.04712 R58 2.62996 -0.00018 0.00000 0.00034 0.00034 2.63029 R59 2.04707 0.00000 0.00000 -0.00025 -0.00025 2.04682 R60 2.04854 -0.00024 0.00000 -0.00296 -0.00296 2.04559 A1 1.93108 -0.00004 0.00000 -0.00286 -0.00299 1.92808 A2 1.91453 -0.00013 0.00000 -0.00536 -0.00542 1.90912 A3 1.92552 0.00028 0.00000 0.00122 0.00103 1.92654 A4 1.91336 0.00020 0.00000 -0.00339 -0.00330 1.91006 A5 1.92595 -0.00022 0.00000 0.02777 0.02776 1.95372 A6 1.85180 -0.00009 0.00000 -0.01807 -0.01805 1.83375 A7 1.91415 0.00016 0.00000 0.01131 0.01130 1.92546 A8 1.93865 -0.00005 0.00000 -0.00577 -0.00577 1.93288 A9 1.93162 -0.00005 0.00000 0.00187 0.00185 1.93347 A10 1.89416 -0.00007 0.00000 -0.00190 -0.00188 1.89228 A11 1.88631 -0.00005 0.00000 -0.00180 -0.00184 1.88447 A12 1.89777 0.00006 0.00000 -0.00380 -0.00381 1.89396 A13 1.92980 0.00018 0.00000 0.01380 0.01383 1.94363 A14 1.93965 -0.00010 0.00000 -0.00919 -0.00920 1.93046 A15 1.91302 0.00009 0.00000 -0.00766 -0.00767 1.90535 A16 1.89916 -0.00011 0.00000 -0.00418 -0.00414 1.89501 A17 1.88685 -0.00006 0.00000 -0.00066 -0.00063 1.88622 A18 1.89422 -0.00001 0.00000 0.00805 0.00801 1.90224 A19 1.93853 -0.00006 0.00000 0.00478 0.00479 1.94332 A20 1.91766 -0.00004 0.00000 -0.00594 -0.00597 1.91169 A21 1.93887 0.00005 0.00000 -0.01232 -0.01235 1.92652 A22 1.88734 0.00005 0.00000 0.00595 0.00596 1.89330 A23 1.89358 0.00002 0.00000 0.00178 0.00179 1.89536 A24 1.88630 -0.00001 0.00000 0.00637 0.00631 1.89262 A25 2.21042 -0.00003 0.00000 0.02350 0.02284 2.23326 A26 2.05818 -0.00004 0.00000 -0.00152 -0.00217 2.05601 A27 2.00763 0.00010 0.00000 -0.01464 -0.01530 1.99233 A28 2.04370 0.00060 0.00000 -0.01862 -0.01876 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0.08067 -0.00003 0.00000 0.00763 0.00718 0.08785 D130 -0.00591 -0.00001 0.00000 -0.01621 -0.01623 -0.02214 D131 3.12173 0.00006 0.00000 -0.01869 -0.01859 3.10314 D132 -0.01655 0.00002 0.00000 -0.00594 -0.00601 -0.02256 D133 3.13110 0.00001 0.00000 -0.00433 -0.00431 3.12679 D134 3.12380 0.00002 0.00000 -0.00514 -0.00534 3.11846 D135 -0.01175 0.00001 0.00000 -0.00354 -0.00364 -0.01538 D136 0.00148 -0.00000 0.00000 -0.00586 -0.00578 -0.00430 D137 -3.13599 0.00000 0.00000 0.00864 0.00867 -3.12732 D138 3.13699 0.00001 0.00000 -0.00745 -0.00746 3.12953 D139 -0.00048 0.00001 0.00000 0.00705 0.00699 0.00651 D140 0.01136 -0.00002 0.00000 0.00673 0.00677 0.01813 D141 -3.13036 -0.00001 0.00000 0.01062 0.01054 -3.11982 D142 -3.13436 -0.00002 0.00000 -0.00778 -0.00774 3.14109 D143 0.00711 -0.00002 0.00000 -0.00389 -0.00397 0.00314 D144 -0.00912 0.00002 0.00000 0.00434 0.00417 -0.00494 D145 -3.13684 -0.00004 0.00000 0.00712 0.00689 -3.12995 D146 3.13260 0.00002 0.00000 0.00047 0.00042 3.13302 D147 0.00488 -0.00005 0.00000 0.00325 0.00314 0.00801 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 1.729350 0.001800 NO RMS Displacement 0.286902 0.001200 NO Predicted change in Energy=-4.459432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439457 2.055000 1.695766 2 6 0 -3.943563 2.100662 1.366629 3 1 0 -4.450385 2.827636 2.006796 4 1 0 -4.102508 2.386610 0.328979 5 1 0 -4.406676 1.124459 1.532549 6 6 0 -1.807362 3.444170 1.515367 7 1 0 -0.750610 3.439831 1.793609 8 1 0 -1.892196 3.772127 0.481508 9 1 0 -2.324398 4.159913 2.158988 10 6 0 -2.250600 1.594968 3.136768 11 1 0 -1.191976 1.549423 3.404267 12 1 0 -2.747231 2.293065 3.810111 13 1 0 -2.689313 0.604563 3.280679 14 7 0 -1.760031 1.024503 0.869269 15 6 0 -1.680504 0.960761 -0.463419 16 6 0 -0.950813 -0.273025 -1.040762 17 6 0 -1.804374 -1.547762 -1.030288 18 6 0 -3.127263 -1.584808 -0.596156 19 6 0 -3.876840 -2.751993 -0.710984 20 6 0 -3.318803 -3.899783 -1.261010 21 6 0 -1.997226 -3.876462 -1.701376 22 6 0 -1.253409 -2.710910 -1.588271 23 1 0 -0.225233 -2.701926 -1.933249 24 1 0 -1.551603 -4.761395 -2.139495 25 1 0 -3.905820 -4.806069 -1.350188 26 1 0 -4.904330 -2.756076 -0.368738 27 1 0 -3.588871 -0.700104 -0.176273 28 7 0 0.443904 -0.504837 -0.564055 29 6 0 1.479499 -0.113404 -1.552331 30 6 0 1.781789 1.366656 -1.536543 31 6 0 1.087631 2.211537 -0.673037 32 6 0 1.396134 3.567360 -0.617960 33 6 0 2.395796 4.090165 -1.432722 34 6 0 3.079790 3.253239 -2.315458 35 6 0 2.766838 1.901164 -2.370779 36 1 0 3.292650 1.245113 -3.054093 37 1 0 3.847922 3.658008 -2.963449 38 1 0 2.627703 5.147631 -1.395777 39 1 0 0.839187 4.209034 0.053307 40 1 0 0.291495 1.811177 -0.046753 41 1 0 2.399700 -0.689192 -1.388722 42 1 0 1.126178 -0.369990 -2.548506 43 6 0 0.696158 -0.995945 0.680966 44 6 0 2.074094 -1.473951 1.006486 45 6 0 2.858834 -0.804276 1.943679 46 6 0 4.089965 -1.333055 2.308959 47 6 0 4.523985 -2.540027 1.760677 48 6 0 3.724124 -3.222425 0.849628 49 6 0 2.497179 -2.686393 0.469316 50 1 0 1.855967 -3.207503 -0.230004 51 1 0 4.049993 -4.169746 0.437854 52 1 0 5.479468 -2.953499 2.060023 53 1 0 4.710705 -0.810695 3.026258 54 1 0 2.506401 0.122312 2.382225 55 8 0 -0.181296 -1.104626 1.542285 56 1 0 -0.823918 -0.010773 -2.086475 57 8 0 -2.185115 1.770834 -1.245054 58 1 0 -1.337750 0.229962 1.351360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1638728 0.1460752 0.1073108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2961.4942066943 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.04D-06 NBF= 978 NBsUse= 971 1.00D-06 EigRej= 9.96D-07 NBFU= 971 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994687 -0.046507 -0.021237 -0.089355 Ang= -11.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44513712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2843. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3547 2751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3348 1923. Error on total polarization charges = 0.02383 SCF Done: E(RB3LYP) = -1267.98814494 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000903687 -0.000997701 0.002306793 2 6 -0.000673344 0.000601885 -0.000405454 3 1 -0.000298054 0.000124678 -0.001209405 4 1 -0.000381182 0.000670128 0.000669111 5 1 0.000331934 0.000370574 -0.000555440 6 6 -0.002920664 -0.000230321 -0.000167204 7 1 -0.000299227 -0.001173163 0.000486315 8 1 0.000484762 0.001607640 0.000946735 9 1 -0.000688132 0.000795554 -0.000096344 10 6 0.002090959 -0.003475495 -0.000607885 11 1 0.000230456 -0.000054726 0.000321432 12 1 0.000963926 -0.001059999 -0.000426652 13 1 0.001148558 -0.000785033 -0.000426430 14 7 0.003309416 0.000182148 0.000727709 15 6 -0.000674581 -0.001178089 0.011437076 16 6 -0.001610853 -0.004887723 -0.000152670 17 6 -0.004425902 -0.000114378 -0.003859769 18 6 0.001405433 0.002994752 -0.000380820 19 6 -0.000795688 -0.001217594 0.000879321 20 6 -0.000299266 -0.000613215 0.000172435 21 6 0.000796765 -0.000507113 0.001255836 22 6 0.002922631 0.001593890 -0.001244526 23 1 -0.000443745 -0.000075055 0.001003400 24 1 0.000090562 -0.000097044 -0.000201822 25 1 0.000269058 -0.000045373 0.000223294 26 1 -0.000166995 -0.000494420 0.000228710 27 1 -0.000332007 -0.000660124 -0.000201301 28 7 -0.007684007 0.003643569 0.004367869 29 6 0.002102593 -0.005522493 -0.007718932 30 6 0.008046189 -0.001981974 0.000441984 31 6 0.001934999 0.000879500 -0.001503375 32 6 -0.001163785 0.001854828 0.000204784 33 6 0.000319240 0.000410692 0.000982287 34 6 0.001102435 -0.000331970 0.002021363 35 6 -0.000895755 -0.003059214 -0.000413282 36 1 -0.000565187 0.001234015 -0.001221583 37 1 -0.000006157 -0.000094829 -0.000248668 38 1 0.000210961 0.000104387 -0.000687643 39 1 0.000766612 0.001318072 -0.000688038 40 1 0.002698872 0.009353124 -0.009212297 41 1 0.003111556 -0.001156891 0.005488687 42 1 -0.004123550 -0.004027111 0.000951263 43 6 -0.002663839 0.006498111 -0.000444342 44 6 -0.000630065 -0.000247549 0.000384127 45 6 0.000187208 0.000901265 0.000669256 46 6 -0.001452929 -0.000396565 -0.001578983 47 6 0.001620452 -0.000554657 -0.000628104 48 6 -0.000192994 0.000084502 0.000887211 49 6 -0.000545848 0.000991164 -0.003205018 50 1 -0.001713604 -0.000023852 -0.001216342 51 1 0.000021388 0.000007740 -0.000184880 52 1 -0.000285926 0.000300090 -0.000078616 53 1 0.000221235 0.000025583 -0.000048078 54 1 -0.000462410 0.000199944 -0.000432551 55 8 -0.000759081 -0.002802327 0.002421342 56 1 0.000054241 0.001507927 0.001749662 57 8 -0.000431423 -0.000453967 -0.001578716 58 1 0.002047446 0.000064201 -0.000202828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011437076 RMS 0.002316314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046693068 RMS 0.005169808 Search for a local minimum. Step number 47 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 43 47 46 ITU= 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 ITU= 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 ITU= -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.38268 0.00000 0.00194 0.00210 0.00330 Eigenvalues --- 0.00363 0.00401 0.00601 0.00835 0.01046 Eigenvalues --- 0.01321 0.01599 0.01741 0.01819 0.02077 Eigenvalues --- 0.02102 0.02171 0.02245 0.02251 0.02254 Eigenvalues --- 0.02268 0.02279 0.02282 0.02290 0.02294 Eigenvalues --- 0.02295 0.02297 0.02299 0.02300 0.02303 Eigenvalues --- 0.02304 0.02306 0.02310 0.02312 0.02314 Eigenvalues --- 0.02316 0.02342 0.02438 0.02594 0.02808 Eigenvalues --- 0.03038 0.04393 0.04731 0.05022 0.05492 Eigenvalues --- 0.05550 0.05556 0.05579 0.05647 0.05721 Eigenvalues --- 0.05746 0.05918 0.06132 0.06325 0.06605 Eigenvalues --- 0.07022 0.07229 0.08348 0.11419 0.14800 Eigenvalues --- 0.15257 0.15387 0.15600 0.15808 0.15847 Eigenvalues --- 0.15950 0.15962 0.15988 0.15992 0.15996 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16004 0.16006 0.16013 0.16015 Eigenvalues --- 0.16034 0.16045 0.16089 0.16132 0.16260 Eigenvalues --- 0.16666 0.17031 0.20633 0.21679 0.21983 Eigenvalues --- 0.21995 0.22029 0.22108 0.22272 0.22321 Eigenvalues --- 0.22958 0.23229 0.23644 0.23729 0.24606 Eigenvalues --- 0.25083 0.25354 0.26145 0.26709 0.27654 Eigenvalues --- 0.28867 0.29388 0.29691 0.30039 0.31176 Eigenvalues --- 0.32205 0.32439 0.33562 0.34035 0.34348 Eigenvalues --- 0.34764 0.34979 0.35059 0.35069 0.35127 Eigenvalues --- 0.35182 0.35191 0.35230 0.35271 0.35315 Eigenvalues --- 0.35814 0.35835 0.35897 0.35952 0.35962 Eigenvalues --- 0.35971 0.35987 0.36001 0.36004 0.36008 Eigenvalues --- 0.36012 0.36025 0.36042 0.36216 0.36313 Eigenvalues --- 0.37078 0.40542 0.41775 0.42818 0.43428 Eigenvalues --- 0.43500 0.43695 0.43778 0.44454 0.45030 Eigenvalues --- 0.45754 0.47228 0.47449 0.47626 0.47944 Eigenvalues --- 0.48081 0.48119 0.48322 0.48499 0.48526 Eigenvalues --- 0.48857 0.51412 0.52370 0.54984 0.64373 Eigenvalues --- 0.69975 0.92759 0.94332 RFO step: Lambda=-3.82694110D-01 EMin=-3.82683158D-01 I= 1 Eig= -3.83D-01 Dot1= -1.23D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.04D-04. Quartic linear search produced a step of -0.89219. Maximum step size ( 0.291) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.33668943 RMS(Int)= 0.01988513 Iteration 2 RMS(Cart)= 0.13271237 RMS(Int)= 0.00252239 Iteration 3 RMS(Cart)= 0.00665597 RMS(Int)= 0.00079441 Iteration 4 RMS(Cart)= 0.00001652 RMS(Int)= 0.00079440 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91088 -0.00164 -0.00675 -0.00523 -0.01198 2.89891 R2 2.90421 -0.00114 -0.00183 -0.01203 -0.01387 2.89034 R3 2.88069 0.00677 0.01693 0.05158 0.06850 2.94920 R4 2.80714 -0.00039 0.00027 -0.02678 -0.02651 2.78064 R5 2.06592 -0.00080 -0.00202 -0.00276 -0.00478 2.06114 R6 2.05602 0.00098 0.00225 0.00716 0.00942 2.06544 R7 2.06575 -0.00058 -0.00129 -0.01379 -0.01508 2.05068 R8 2.06505 -0.00068 -0.00145 0.00351 0.00206 2.06711 R9 2.05591 0.00139 0.00202 0.01270 0.01472 2.07063 R10 2.06479 -0.00071 -0.00131 0.01232 0.01101 2.07580 R11 2.06518 -0.00030 -0.00057 -0.00423 -0.00480 2.06038 R12 2.05917 0.00079 0.00178 0.01279 0.01457 2.07374 R13 2.06498 0.00001 0.00001 0.00427 0.00428 2.06926 R14 2.52577 0.00526 0.00716 0.02667 0.03383 2.55960 R15 1.92903 -0.00033 -0.00590 0.00032 -0.00559 1.92344 R16 2.92022 0.00780 0.01769 0.06463 0.08232 3.00255 R17 2.33119 -0.00140 -0.00255 0.00439 0.00185 2.33304 R18 2.89913 -0.00081 -0.00197 -0.02467 -0.02665 2.87249 R19 2.81957 0.01041 -0.00922 0.01318 0.00397 2.82354 R20 2.05137 0.00151 0.00540 0.05713 0.06254 2.11391 R21 2.63200 0.00040 0.00303 -0.00593 -0.00288 2.62912 R22 2.65089 -0.00266 -0.00924 -0.03271 -0.04198 2.60891 R23 2.63030 0.00162 0.00146 0.02671 0.02822 2.65852 R24 2.04587 -0.00050 -0.00137 0.00537 0.00401 2.04988 R25 2.62621 -0.00084 0.00070 -0.00555 -0.00482 2.62140 R26 2.04657 0.00039 0.00085 0.00552 0.00637 2.05294 R27 2.63278 0.00038 -0.00220 0.01468 0.01246 2.64525 R28 2.04745 -0.00005 -0.00025 -0.00112 -0.00138 2.04608 R29 2.62159 0.00145 0.00549 -0.00035 0.00509 2.62668 R30 2.04722 0.00003 0.00038 0.00177 0.00215 2.04938 R31 2.04949 -0.00075 -0.00172 -0.03467 -0.03639 2.01310 R32 2.80442 -0.00012 -0.02453 -0.00499 -0.02952 2.77490 R33 2.57370 -0.00502 -0.00366 -0.02425 -0.02792 2.54579 R34 2.85480 0.01544 0.01695 0.01913 0.03608 2.89088 R35 2.07446 -0.00580 -0.01736 -0.01102 -0.02838 2.04608 R36 2.05541 0.00253 0.00600 0.03528 0.04128 2.09669 R37 2.63298 0.00153 -0.00606 0.05187 0.04594 2.67892 R38 2.64019 0.00169 0.00510 -0.00918 -0.00389 2.63630 R39 2.62968 0.00315 0.00746 -0.04779 -0.04038 2.58931 R40 2.05829 -0.01190 -0.01227 -0.04131 -0.05359 2.00470 R41 2.62970 -0.00343 -0.00551 0.02107 0.01537 2.64507 R42 2.04627 0.00016 0.00115 0.00503 0.00618 2.05244 R43 2.63718 -0.00403 -0.00060 -0.05240 -0.05314 2.58404 R44 2.04700 0.00023 0.00008 0.00264 0.00272 2.04972 R45 2.62468 0.00003 -0.00193 0.04708 0.04521 2.66989 R46 2.04733 0.00003 0.00035 0.00111 0.00145 2.04878 R47 2.04737 0.00120 0.00275 0.00158 0.00433 2.05170 R48 2.82396 0.00560 0.01913 0.05849 0.07763 2.90159 R49 2.33258 0.00288 0.00229 0.04408 0.04637 2.37895 R50 2.63385 0.00103 0.00434 -0.00029 0.00421 2.63806 R51 2.63044 0.00398 0.00519 0.04207 0.04736 2.67780 R52 2.62442 0.00156 0.00322 0.00362 0.00689 2.63131 R53 2.04850 -0.00053 -0.00131 -0.01264 -0.01395 2.03454 R54 2.63599 -0.00156 -0.00457 -0.00647 -0.01115 2.62485 R55 2.04640 0.00021 0.00057 0.00261 0.00318 2.04959 R56 2.62900 0.00012 0.00056 -0.00210 -0.00169 2.62731 R57 2.04712 0.00005 -0.00019 0.00322 0.00303 2.05015 R58 2.63029 0.00014 -0.00030 -0.00841 -0.00876 2.62153 R59 2.04682 0.00005 0.00023 0.00091 0.00114 2.04795 R60 2.04559 0.00058 0.00264 -0.03624 -0.03361 2.01198 A1 1.92808 0.00044 0.00267 0.01262 0.01570 1.94379 A2 1.90912 -0.00064 0.00483 -0.02685 -0.02348 1.88564 A3 1.92654 -0.00002 -0.00092 0.04604 0.04446 1.97100 A4 1.91006 0.00056 0.00295 0.03400 0.03786 1.94792 A5 1.95372 -0.00234 -0.02477 -0.09644 -0.12079 1.83293 A6 1.83375 0.00209 0.01611 0.03203 0.04872 1.88247 A7 1.92546 -0.00144 -0.01008 -0.01655 -0.02676 1.89869 A8 1.93288 0.00079 0.00515 0.01297 0.01821 1.95109 A9 1.93347 -0.00051 -0.00165 -0.01428 -0.01608 1.91739 A10 1.89228 0.00034 0.00168 0.00218 0.00397 1.89626 A11 1.88447 0.00072 0.00164 0.00689 0.00815 1.89262 A12 1.89396 0.00013 0.00340 0.00936 0.01282 1.90678 A13 1.94363 -0.00183 -0.01234 -0.03720 -0.04928 1.89436 A14 1.93046 0.00164 0.00820 -0.00210 0.00586 1.93632 A15 1.90535 0.00074 0.00684 0.04623 0.05328 1.95863 A16 1.89501 0.00037 0.00370 0.00989 0.01338 1.90839 A17 1.88622 0.00028 0.00057 0.00748 0.00873 1.89495 A18 1.90224 -0.00124 -0.00715 -0.02444 -0.03184 1.87039 A19 1.94332 -0.00046 -0.00427 -0.02074 -0.02479 1.91853 A20 1.91169 0.00145 0.00532 0.02054 0.02558 1.93727 A21 1.92652 0.00184 0.01101 0.03120 0.04198 1.96850 A22 1.89330 -0.00079 -0.00532 -0.00863 -0.01377 1.87952 A23 1.89536 -0.00067 -0.00159 -0.00197 -0.00333 1.89203 A24 1.89262 -0.00147 -0.00563 -0.02143 -0.02773 1.86489 A25 2.23326 -0.00464 -0.02038 -0.06928 -0.08917 2.14410 A26 2.05601 0.00050 0.00193 0.01433 0.01676 2.07278 A27 1.99233 0.00412 0.01365 0.05688 0.07102 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2.13883 0.00095 -0.00851 0.03947 0.03116 2.16999 A84 2.06611 0.00323 0.00282 0.01998 0.02300 2.08911 A85 2.10824 -0.00299 -0.03031 0.04356 0.01294 2.12118 A86 2.06555 0.00605 0.04589 -0.00293 0.04258 2.10813 A87 2.10234 -0.00297 -0.01311 -0.03814 -0.05124 2.05111 A88 2.08637 0.00148 0.00939 0.01539 0.02502 2.11139 A89 2.09402 -0.00054 -0.00151 0.00319 0.00156 2.09558 A90 2.10280 -0.00094 -0.00788 -0.01859 -0.02659 2.07621 A91 2.09658 0.00049 0.00022 0.01000 0.01020 2.10678 A92 2.09290 -0.00034 -0.00351 -0.00401 -0.00751 2.08538 A93 2.09368 -0.00015 0.00330 -0.00597 -0.00266 2.09101 A94 2.09778 -0.00056 -0.00599 -0.00730 -0.01359 2.08420 A95 2.08988 0.00050 0.00590 0.00632 0.01228 2.10216 A96 2.09538 0.00007 0.00021 0.00118 0.00144 2.09682 A97 2.09075 0.00100 0.00669 -0.00126 0.00525 2.09600 A98 2.10017 -0.00068 -0.00208 -0.00947 -0.01146 2.08871 A99 2.09226 -0.00032 -0.00461 0.01073 0.00621 2.09847 A100 2.09200 0.00057 0.00311 0.02172 0.02485 2.11686 A101 2.08126 0.00170 0.01601 -0.00235 0.01356 2.09482 A102 2.10980 -0.00227 -0.01910 -0.01911 -0.03830 2.07150 D1 -1.01556 -0.00122 -0.02104 -0.04577 -0.06692 -1.08248 D2 1.07950 -0.00121 -0.02221 -0.04544 -0.06792 1.01158 D3 -3.10125 -0.00086 -0.01560 -0.03453 -0.05050 3.13144 D4 1.08800 -0.00066 -0.01254 -0.01292 -0.02530 1.06270 D5 -3.10012 -0.00066 -0.01371 -0.01259 -0.02630 -3.12642 D6 -0.99769 -0.00030 -0.00710 -0.00167 -0.00887 -1.00656 D7 3.09741 0.00148 0.00926 0.03619 0.04582 -3.13995 D8 -1.09071 0.00148 0.00809 0.03651 0.04482 -1.04589 D9 1.01173 0.00184 0.01470 0.04743 0.06224 1.07397 D10 3.09157 0.00018 0.00874 0.01757 0.02568 3.11725 D11 -1.08270 0.00054 0.01064 0.00369 0.01393 -1.06877 D12 1.01027 0.00049 0.01131 0.00155 0.01272 1.02299 D13 0.98857 0.00034 -0.00088 0.02109 0.01961 1.00819 D14 3.09749 0.00070 0.00102 0.00722 0.00786 3.10535 D15 -1.09273 0.00065 0.00169 0.00507 0.00665 -1.08608 D16 -1.03706 -0.00119 -0.00782 0.01750 0.01018 -1.02688 D17 1.07185 -0.00084 -0.00592 0.00362 -0.00157 1.07029 D18 -3.11836 -0.00089 -0.00525 0.00147 -0.00278 -3.12114 D19 3.13994 0.00022 -0.00598 0.01285 0.00661 -3.13664 D20 -1.04923 -0.00011 -0.01185 0.00239 -0.00992 -1.05914 D21 1.03345 0.00012 -0.00856 0.00806 -0.00050 1.03295 D22 -1.02873 0.00071 0.00224 0.03284 0.03475 -0.99398 D23 1.06530 0.00038 -0.00363 0.02238 0.01822 1.08352 D24 -3.13521 0.00061 -0.00034 0.02805 0.02764 -3.10757 D25 1.07182 -0.00059 -0.01638 -0.04521 -0.06106 1.01076 D26 -3.11734 -0.00091 -0.02225 -0.05567 -0.07759 3.08825 D27 -1.03467 -0.00068 -0.01895 -0.05001 -0.06818 -1.10284 D28 1.05000 -0.00032 0.00019 0.03351 0.03277 1.08277 D29 -2.02725 -0.00023 0.06173 -0.00805 0.05261 -1.97464 D30 -1.10542 0.00079 0.01462 0.05231 0.06683 -1.03859 D31 2.10051 0.00089 0.07615 0.01075 0.08668 2.18719 D32 3.10635 0.00009 0.01465 0.04292 0.05879 -3.11805 D33 0.02909 0.00018 0.07618 0.00136 0.07863 0.10773 D34 -3.09802 0.00190 0.01399 -0.06318 -0.04960 3.13557 D35 -0.01037 0.00081 0.04112 0.03370 0.07546 0.06508 D36 -0.01880 0.00171 -0.04633 -0.02401 -0.07098 -0.08978 D37 3.06885 0.00062 -0.01920 0.07286 0.05407 3.12292 D38 1.35695 -0.00162 0.04157 0.08797 0.13003 1.48698 D39 -0.97517 0.00172 0.04007 0.03727 0.07824 -0.89693 D40 -2.94018 -0.00316 0.04111 0.08221 0.12068 -2.81950 D41 -1.73436 -0.00062 0.01614 -0.00300 0.01446 -1.71990 D42 2.21671 0.00272 0.01464 -0.05370 -0.03733 2.17938 D43 0.25169 -0.00216 0.01568 -0.00876 0.00511 0.25681 D44 0.04427 -0.00562 0.02781 -0.00832 0.01902 0.06329 D45 3.09347 -0.00531 0.03936 -0.00123 0.03737 3.13084 D46 2.40591 0.00514 0.02941 0.02005 0.05070 2.45661 D47 -0.82807 0.00545 0.04096 0.02714 0.06905 -0.75903 D48 -1.91050 0.00017 0.04559 0.02199 0.06724 -1.84326 D49 1.13870 0.00048 0.05715 0.02908 0.08559 1.22429 D50 -1.80431 -0.00746 -0.04065 0.06924 0.02657 -1.77773 D51 1.30765 -0.00078 0.03150 0.10924 0.14186 1.44951 D52 2.14223 -0.00414 -0.04187 -0.02908 -0.07179 2.07043 D53 -1.02900 0.00254 0.03029 0.01092 0.04349 -0.98551 D54 0.15258 -0.00285 -0.05792 -0.01645 -0.07621 0.07637 D55 -3.01864 0.00383 0.01423 0.02355 0.03907 -2.97957 D56 3.05332 0.00066 0.02284 0.01792 0.04038 3.09370 D57 -0.07450 0.00018 0.00830 -0.00172 0.00635 -0.06816 D58 0.00453 0.00023 0.01042 0.00960 0.02011 0.02465 D59 -3.12329 -0.00025 -0.00412 -0.01005 -0.01392 -3.13721 D60 -3.06109 -0.00032 -0.02178 -0.01222 -0.03457 -3.09565 D61 0.08631 -0.00044 -0.02957 -0.00867 -0.03872 0.04759 D62 -0.00698 -0.00024 -0.01187 -0.00959 -0.02127 -0.02825 D63 3.14042 -0.00036 -0.01966 -0.00603 -0.02543 3.11499 D64 -0.00050 -0.00005 -0.00109 -0.00667 -0.00769 -0.00819 D65 -3.13898 -0.00025 -0.00736 -0.00872 -0.01603 3.12817 D66 3.12748 0.00043 0.01328 0.01270 0.02599 -3.12971 D67 -0.01101 0.00023 0.00701 0.01064 0.01765 0.00665 D68 -0.00127 -0.00010 -0.00694 0.00349 -0.00333 -0.00460 D69 -3.13994 -0.00009 -0.00655 0.00015 -0.00635 3.13690 D70 3.13719 0.00010 -0.00062 0.00559 0.00503 -3.14097 D71 -0.00149 0.00012 -0.00023 0.00225 0.00201 0.00053 D72 -0.00112 0.00008 0.00548 -0.00342 0.00204 0.00092 D73 -3.13301 0.00002 0.00110 -0.00200 -0.00102 -3.13403 D74 3.13756 0.00007 0.00508 -0.00011 0.00505 -3.14058 D75 0.00567 0.00001 0.00070 0.00131 0.00199 0.00766 D76 0.00533 0.00009 0.00404 0.00658 0.01042 0.01574 D77 3.14112 0.00021 0.01179 0.00294 0.01456 -3.12751 D78 3.13725 0.00015 0.00841 0.00517 0.01349 -3.13244 D79 -0.01014 0.00027 0.01616 0.00154 0.01763 0.00749 D80 1.43090 0.01258 0.19680 0.02023 0.21405 1.64495 D81 -2.69112 0.01245 0.19178 0.04031 0.22747 -2.46365 D82 -0.65743 0.00018 0.15463 -0.00051 0.15229 -0.50513 D83 -1.67979 0.00517 0.12291 -0.02374 0.10248 -1.57731 D84 0.48138 0.00503 0.11790 -0.00366 0.11590 0.59728 D85 2.51507 -0.00723 0.08074 -0.04448 0.04073 2.55580 D86 2.92204 -0.00174 0.06277 -0.01330 0.04766 2.96969 D87 -0.17610 -0.00155 0.02448 0.00958 0.03205 -0.14405 D88 -0.25276 0.00650 0.14030 0.03094 0.17324 -0.07953 D89 2.93228 0.00669 0.10201 0.05381 0.15763 3.08991 D90 -0.02592 0.00464 -0.01083 0.01069 0.00004 -0.02588 D91 3.10185 0.00311 0.01553 -0.02031 -0.00483 3.09702 D92 -2.18871 0.00152 -0.00726 0.08401 0.07749 -2.11122 D93 0.93906 -0.00001 0.01910 0.05301 0.07262 1.01168 D94 2.07166 0.00772 0.00849 0.01149 0.01940 2.09105 D95 -1.08375 0.00619 0.03485 -0.01951 0.01453 -1.06922 D96 3.09952 0.00006 0.05846 -0.04168 0.01645 3.11596 D97 -0.05498 0.00191 0.07741 -0.05863 0.01845 -0.03653 D98 -0.02844 0.00169 0.03206 -0.01293 0.01914 -0.00930 D99 3.10024 0.00354 0.05101 -0.02987 0.02115 3.12139 D100 -3.09613 -0.00065 -0.06104 0.04599 -0.01563 -3.11176 D101 0.03289 0.00007 -0.04970 0.04522 -0.00481 0.02808 D102 0.03175 -0.00185 -0.03553 0.01410 -0.02112 0.01063 D103 -3.12242 -0.00113 -0.02419 0.01333 -0.01030 -3.13272 D104 0.00725 -0.00039 -0.00806 0.00992 0.00167 0.00891 D105 3.13219 0.00040 0.00909 -0.00610 0.00286 3.13505 D106 -3.12144 -0.00228 -0.02695 0.02634 -0.00082 -3.12226 D107 0.00350 -0.00149 -0.00981 0.01032 0.00038 0.00388 D108 0.01101 -0.00056 -0.01294 -0.00801 -0.02095 -0.00994 D109 3.13074 0.00047 0.01419 -0.02153 -0.00718 3.12356 D110 -3.11369 -0.00139 -0.03032 0.00816 -0.02237 -3.13606 D111 0.00604 -0.00036 -0.00318 -0.00537 -0.00860 -0.00256 D112 -0.00775 0.00036 0.00952 0.00970 0.01940 0.01165 D113 3.12438 0.00074 0.02109 -0.00788 0.01341 3.13778 D114 -3.12746 -0.00068 -0.01762 0.02315 0.00557 -3.12189 D115 0.00467 -0.00030 -0.00606 0.00556 -0.00043 0.00425 D116 -0.01376 0.00075 0.01487 -0.01348 0.00154 -0.01222 D117 3.14056 0.00000 0.00340 -0.01297 -0.00946 3.13110 D118 3.13729 0.00037 0.00333 0.00422 0.00771 -3.13819 D119 0.00842 -0.00038 -0.00814 0.00473 -0.00329 0.00513 D120 1.97774 0.00020 -0.06088 -0.00475 -0.06618 1.91156 D121 -1.29061 0.00088 -0.03682 0.01467 -0.02139 -1.31200 D122 -1.20549 -0.00004 -0.02419 -0.02606 -0.05102 -1.25650 D123 1.80935 0.00065 -0.00013 -0.00665 -0.00623 1.80312 D124 3.04803 0.00068 0.01268 0.00996 0.02264 3.07067 D125 -0.09299 0.00060 0.01328 0.01265 0.02592 -0.06707 D126 0.03586 -0.00067 -0.01529 -0.01259 -0.02738 0.00847 D127 -3.10516 -0.00075 -0.01469 -0.00990 -0.02411 -3.12927 D128 -3.03743 -0.00005 -0.00851 -0.01998 -0.02792 -3.06535 D129 0.08785 -0.00001 -0.00641 -0.00258 -0.00824 0.07962 D130 -0.02214 0.00062 0.01448 0.00552 0.01962 -0.00253 D131 3.10314 0.00066 0.01659 0.02291 0.03930 -3.14075 D132 -0.02256 0.00021 0.00537 0.00723 0.01280 -0.00976 D133 3.12679 0.00008 0.00385 0.00415 0.00813 3.13491 D134 3.11846 0.00029 0.00476 0.00453 0.00957 3.12803 D135 -0.01538 0.00016 0.00325 0.00146 0.00490 -0.01049 D136 -0.00430 0.00020 0.00516 0.00373 0.00901 0.00471 D137 -3.12732 -0.00024 -0.00773 -0.00824 -0.01595 3.13991 D138 3.12953 0.00033 0.00665 0.00682 0.01369 -3.13997 D139 0.00651 -0.00011 -0.00624 -0.00515 -0.01128 -0.00477 D140 0.01813 -0.00026 -0.00604 -0.01089 -0.01689 0.00123 D141 -3.11982 -0.00034 -0.00940 -0.01134 -0.02065 -3.14047 D142 3.14109 0.00019 0.00691 0.00117 0.00811 -3.13399 D143 0.00314 0.00011 0.00354 0.00072 0.00436 0.00749 D144 -0.00494 -0.00013 -0.00372 0.00645 0.00266 -0.00228 D145 -3.12995 -0.00021 -0.00615 -0.01140 -0.01725 3.13598 D146 3.13302 -0.00005 -0.00037 0.00686 0.00640 3.13942 D147 0.00801 -0.00013 -0.00280 -0.01099 -0.01351 -0.00550 Item Value Threshold Converged? Maximum Force 0.046693 0.000450 NO RMS Force 0.005170 0.000300 NO Maximum Displacement 1.724312 0.001800 NO RMS Displacement 0.453439 0.001200 NO Predicted change in Energy=-7.232638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559787 2.543766 1.180345 2 6 0 -4.065016 2.518022 0.885578 3 1 0 -4.493101 3.483168 1.159229 4 1 0 -4.268162 2.332918 -0.172289 5 1 0 -4.544319 1.748457 1.481930 6 6 0 -1.846558 3.608790 0.345833 7 1 0 -0.784997 3.604080 0.609674 8 1 0 -1.955226 3.404777 -0.725240 9 1 0 -2.247493 4.615396 0.526435 10 6 0 -2.370985 2.790383 2.709774 11 1 0 -1.308563 2.819447 2.953058 12 1 0 -2.808217 3.751044 3.010089 13 1 0 -2.845691 2.019273 3.325468 14 7 0 -1.887403 1.279756 0.840725 15 6 0 -1.841093 0.788008 -0.420488 16 6 0 -1.126339 -0.563414 -0.853301 17 6 0 -1.884551 -1.875330 -0.732660 18 6 0 -3.212477 -1.854922 -0.318137 19 6 0 -3.963206 -3.042732 -0.249756 20 6 0 -3.375981 -4.247083 -0.608898 21 6 0 -2.043897 -4.252907 -1.038978 22 6 0 -1.311008 -3.073837 -1.107645 23 1 0 -0.302080 -3.091782 -1.449080 24 1 0 -1.573260 -5.185670 -1.329767 25 1 0 -3.945466 -5.166377 -0.554984 26 1 0 -4.995840 -3.019576 0.086892 27 1 0 -3.676776 -0.919517 -0.024667 28 7 0 0.288096 -0.675391 -0.384979 29 6 0 1.257881 -0.388651 -1.449659 30 6 0 1.751037 1.058561 -1.500928 31 6 0 1.161185 1.900452 -0.524737 32 6 0 1.495615 3.222577 -0.392094 33 6 0 2.448328 3.773048 -1.257259 34 6 0 3.043352 2.996269 -2.212445 35 6 0 2.696857 1.633504 -2.350096 36 1 0 3.180524 1.046549 -3.124902 37 1 0 3.776239 3.442539 -2.875125 38 1 0 2.713155 4.821887 -1.177874 39 1 0 1.016895 3.837298 0.364589 40 1 0 0.421740 1.532684 0.141108 41 1 0 2.050034 -1.107632 -1.282676 42 1 0 0.779197 -0.671212 -2.409895 43 6 0 0.693319 -1.087613 0.831879 44 6 0 2.200097 -1.337479 0.989380 45 6 0 3.003867 -0.493090 1.757350 46 6 0 4.351789 -0.776740 1.961104 47 6 0 4.927702 -1.915781 1.413149 48 6 0 4.146845 -2.775756 0.649166 49 6 0 2.805130 -2.493882 0.437437 50 1 0 2.229246 -3.165010 -0.155453 51 1 0 4.591628 -3.666205 0.220518 52 1 0 5.978734 -2.131790 1.573341 53 1 0 4.955429 -0.100711 2.556880 54 1 0 2.583648 0.390965 2.205686 55 8 0 -0.078844 -1.299090 1.803390 56 1 0 -1.046240 -0.360359 -1.950428 57 8 0 -2.305793 1.407461 -1.382022 58 1 0 -1.501437 0.712869 1.592835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1726655 0.1459002 0.1005434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2951.1993517058 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.16D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.55D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994602 0.021479 -0.034683 -0.095408 Ang= 11.91 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997703 0.066321 -0.010420 -0.009085 Ang= 7.77 deg. 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. Inv3: Mode=1 IEnd= 44977152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3225 3088. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 2357 2350. Error on total polarization charges = 0.02357 SCF Done: E(RB3LYP) = -1267.95790956 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.015010673 -0.000118266 0.000956958 2 6 -0.004606412 0.003354124 -0.001020183 3 1 0.000264635 -0.000012940 0.000652013 4 1 0.001944880 -0.001661396 -0.001085198 5 1 -0.001306996 -0.004191350 0.002475084 6 6 0.013981842 0.008104472 0.002417004 7 1 0.001637659 0.000895298 0.007880406 8 1 0.005615763 -0.004449225 -0.003642217 9 1 -0.000943146 -0.004221032 -0.001849585 10 6 -0.003975938 0.007634971 -0.000267481 11 1 0.000886203 -0.000651756 -0.001955751 12 1 -0.005194639 0.001996070 -0.000650077 13 1 -0.003503228 0.002418767 0.000510682 14 7 -0.024420806 -0.016843026 -0.004844484 15 6 -0.011539269 0.007107208 0.007113386 16 6 0.009436695 0.006225961 -0.007618912 17 6 0.022427364 -0.001138966 0.015039536 18 6 -0.004970209 -0.011746156 0.007186000 19 6 0.006925413 0.007111095 -0.002204644 20 6 -0.000153690 0.003583317 -0.005086881 21 6 -0.003179917 -0.002728540 0.002290084 22 6 -0.005373459 -0.008169630 0.004809143 23 1 -0.004648236 0.005022838 -0.010793766 24 1 0.000336934 -0.000131823 0.000519734 25 1 -0.000909427 0.000029945 -0.000910972 26 1 0.000480154 0.001736478 -0.001614382 27 1 -0.001471334 -0.000563653 -0.000292736 28 7 -0.010620389 0.014048694 0.015167099 29 6 -0.017354126 0.011596253 -0.003979442 30 6 0.025751542 -0.016447189 0.009822733 31 6 -0.008421081 0.010766247 -0.008463482 32 6 0.004945739 0.016420038 -0.007180395 33 6 0.019555773 -0.004568276 0.005228974 34 6 -0.022476632 -0.002093762 -0.001458024 35 6 -0.002011762 0.000496188 -0.001172260 36 1 0.000075677 -0.001326677 0.000218204 37 1 -0.002903992 -0.000956428 -0.000307549 38 1 0.000273911 -0.000749132 -0.000432823 39 1 -0.002678659 0.002740686 -0.003939816 40 1 -0.001127987 -0.009963050 0.001933317 41 1 -0.000888732 0.012960714 -0.005501145 42 1 0.008018640 -0.002582652 -0.008832694 43 6 0.008028165 -0.029239325 -0.004483332 44 6 -0.007401391 -0.007690081 -0.006496286 45 6 -0.002035362 -0.001663436 0.004340361 46 6 0.000961957 0.000170033 -0.002262156 47 6 0.001441643 0.001002851 -0.001481394 48 6 0.000859701 -0.000350048 -0.000583336 49 6 0.017138549 -0.000083623 0.002896671 50 1 -0.010619145 -0.002330858 0.008506601 51 1 -0.000361207 -0.000189243 0.001595877 52 1 0.000560547 -0.000221012 0.001082301 53 1 -0.000292642 -0.000092915 0.000959332 54 1 0.004115881 0.000386723 0.002766262 55 8 -0.009949646 0.032722117 -0.007184278 56 1 0.009672792 -0.016679212 -0.005443196 57 8 -0.002293176 -0.006844700 0.003209540 58 1 -0.002716096 0.002168288 0.003461578 ------------------------------------------------------------------- Cartesian Forces: Max 0.032722117 RMS 0.007951699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060649753 RMS 0.010745150 Search for a local minimum. Step number 48 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.34247806 RMS(Int)= 0.02032881 Iteration 2 RMS(Cart)= 0.12561826 RMS(Int)= 0.00194697 Iteration 3 RMS(Cart)= 0.00475818 RMS(Int)= 0.00000370 Iteration 4 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 34 43 48 47 46 ITU= 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 ITU= 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89219. Iteration 1 RMS(Cart)= 0.25281661 RMS(Int)= 0.00789809 Iteration 2 RMS(Cart)= 0.02975918 RMS(Int)= 0.00075399 Iteration 3 RMS(Cart)= 0.00040669 RMS(Int)= 0.00074318 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00074318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91088 -0.00164 -0.00675 0.00000 -0.01873 2.89216 R2 2.90421 -0.00114 -0.00183 0.00000 -0.01570 2.88851 R3 2.88069 0.00677 0.01693 0.00000 0.08543 2.96612 R4 2.80714 -0.00039 0.00027 0.00000 -0.02624 2.78091 R5 2.06592 -0.00080 -0.00202 0.00000 -0.00680 2.05912 R6 2.05602 0.00098 0.00225 0.00000 0.01167 2.06769 R7 2.06575 -0.00058 -0.00129 0.00000 -0.01636 2.04939 R8 2.06505 -0.00068 -0.00145 0.00000 0.00061 2.06566 R9 2.05591 0.00139 0.00202 0.00000 0.01674 2.07265 R10 2.06479 -0.00071 -0.00131 0.00000 0.00969 2.07448 R11 2.06518 -0.00030 -0.00057 0.00000 -0.00537 2.05981 R12 2.05917 0.00079 0.00178 0.00000 0.01635 2.07552 R13 2.06498 0.00001 0.00001 0.00000 0.00429 2.06927 R14 2.52577 0.00526 0.00716 0.00000 0.04099 2.56675 R15 1.92903 -0.00033 -0.00590 0.00000 -0.01149 1.91754 R16 2.92022 0.00780 0.01769 0.00000 0.10002 3.02024 R17 2.33119 -0.00140 -0.00255 0.00000 -0.00070 2.33049 R18 2.89913 -0.00081 -0.00197 0.00000 -0.02862 2.87051 R19 2.81957 0.01041 -0.00922 0.00000 -0.00525 2.81432 R20 2.05137 0.00151 0.00540 0.00000 0.06794 2.11931 R21 2.63200 0.00040 0.00303 0.00000 0.00017 2.63217 R22 2.65089 -0.00266 -0.00924 0.00000 -0.05124 2.59965 R23 2.63030 0.00162 0.00146 0.00000 0.02970 2.66000 R24 2.04587 -0.00050 -0.00137 0.00000 0.00264 2.04851 R25 2.62621 -0.00084 0.00070 0.00000 -0.00410 2.62211 R26 2.04657 0.00039 0.00085 0.00000 0.00722 2.05379 R27 2.63278 0.00038 -0.00220 0.00000 0.01025 2.64303 R28 2.04745 -0.00005 -0.00025 0.00000 -0.00163 2.04582 R29 2.62159 0.00145 0.00549 0.00000 0.01055 2.63215 R30 2.04722 0.00003 0.00038 0.00000 0.00253 2.04976 R31 2.04949 -0.00075 -0.00172 0.00000 -0.03811 2.01138 R32 2.80442 -0.00012 -0.02453 0.00000 -0.05405 2.75038 R33 2.57370 -0.00502 -0.00366 0.00000 -0.03158 2.54212 R34 2.85480 0.01544 0.01695 0.00000 0.05303 2.90784 R35 2.07446 -0.00580 -0.01736 0.00000 -0.04574 2.02872 R36 2.05541 0.00253 0.00600 0.00000 0.04728 2.10269 R37 2.63298 0.00153 -0.00606 0.00000 0.03985 2.67283 R38 2.64019 0.00169 0.00510 0.00000 0.00119 2.64138 R39 2.62968 0.00315 0.00746 0.00000 -0.03294 2.59675 R40 2.05829 -0.01190 -0.01227 0.00000 -0.06586 1.99243 R41 2.62970 -0.00343 -0.00551 0.00000 0.00988 2.63958 R42 2.04627 0.00016 0.00115 0.00000 0.00733 2.05359 R43 2.63718 -0.00403 -0.00060 0.00000 -0.05371 2.58347 R44 2.04700 0.00023 0.00008 0.00000 0.00280 2.04980 R45 2.62468 0.00003 -0.00193 0.00000 0.04330 2.66798 R46 2.04733 0.00003 0.00035 0.00000 0.00180 2.04913 R47 2.04737 0.00120 0.00275 0.00000 0.00708 2.05445 R48 2.82396 0.00560 0.01913 0.00000 0.09676 2.92072 R49 2.33258 0.00288 0.00229 0.00000 0.04866 2.38124 R50 2.63385 0.00103 0.00434 0.00000 0.00862 2.64248 R51 2.63044 0.00398 0.00519 0.00000 0.05262 2.68306 R52 2.62442 0.00156 0.00322 0.00000 0.01013 2.63455 R53 2.04850 -0.00053 -0.00131 0.00000 -0.01526 2.03324 R54 2.63599 -0.00156 -0.00457 0.00000 -0.01578 2.62021 R55 2.04640 0.00021 0.00057 0.00000 0.00375 2.05016 R56 2.62900 0.00012 0.00056 0.00000 -0.00121 2.62779 R57 2.04712 0.00005 -0.00019 0.00000 0.00283 2.04995 R58 2.63029 0.00014 -0.00030 0.00000 -0.00907 2.62122 R59 2.04682 0.00005 0.00023 0.00000 0.00136 2.04818 R60 2.04559 0.00058 0.00264 0.00000 -0.03097 2.01462 A1 1.92808 0.00044 0.00267 0.00000 0.01803 1.94612 A2 1.90912 -0.00064 0.00483 0.00000 -0.01927 1.88985 A3 1.92654 -0.00002 -0.00092 0.00000 0.04280 1.96934 A4 1.91006 0.00056 0.00295 0.00000 0.04135 1.95141 A5 1.95372 -0.00234 -0.02477 0.00000 -0.14540 1.80832 A6 1.83375 0.00209 0.01611 0.00000 0.06485 1.89860 A7 1.92546 -0.00144 -0.01008 0.00000 -0.03691 1.88854 A8 1.93288 0.00079 0.00515 0.00000 0.02339 1.95627 A9 1.93347 -0.00051 -0.00165 0.00000 -0.01783 1.91563 A10 1.89228 0.00034 0.00168 0.00000 0.00574 1.89802 A11 1.88447 0.00072 0.00164 0.00000 0.00957 1.89403 A12 1.89396 0.00013 0.00340 0.00000 0.01621 1.91017 A13 1.94363 -0.00183 -0.01234 0.00000 -0.06140 1.88223 A14 1.93046 0.00164 0.00820 0.00000 0.01399 1.94445 A15 1.90535 0.00074 0.00684 0.00000 0.06014 1.96549 A16 1.89501 0.00037 0.00370 0.00000 0.01718 1.91219 A17 1.88622 0.00028 0.00057 0.00000 0.00959 1.89581 A18 1.90224 -0.00124 -0.00715 0.00000 -0.03924 1.86300 A19 1.94332 -0.00046 -0.00427 0.00000 -0.02898 1.91434 A20 1.91169 0.00145 0.00532 0.00000 0.03074 1.94243 A21 1.92652 0.00184 0.01101 0.00000 0.05285 1.97937 A22 1.89330 -0.00079 -0.00532 0.00000 -0.01902 1.87427 A23 1.89536 -0.00067 -0.00159 0.00000 -0.00483 1.89053 A24 1.89262 -0.00147 -0.00563 0.00000 -0.03371 1.85891 A25 2.23326 -0.00464 -0.02038 0.00000 -0.10995 2.12332 A26 2.05601 0.00050 0.00193 0.00000 0.01838 2.07440 A27 1.99233 0.00412 0.01365 0.00000 0.08418 2.07651 A28 2.02494 0.00918 0.01673 0.00000 0.17779 2.20273 A29 2.18476 -0.00379 -0.00154 0.00000 -0.05760 2.12716 A30 2.07226 -0.00544 -0.01431 0.00000 -0.12256 1.94970 A31 1.98027 -0.00927 -0.00012 0.00000 0.10037 2.08064 A32 2.03316 0.02014 0.00081 0.00000 -0.04559 1.98757 A33 1.79488 -0.00286 -0.01927 0.00000 -0.09781 1.69707 A34 1.97013 -0.00952 0.00049 0.00000 -0.00624 1.96388 A35 1.84663 0.00356 0.00903 0.00000 0.00726 1.85389 A36 1.80908 -0.00203 0.00895 0.00000 0.02623 1.83532 A37 2.15637 -0.00337 -0.01998 0.00000 -0.09689 2.05947 A38 2.05751 0.00294 0.01974 0.00000 0.08042 2.13792 A39 2.06574 0.00046 0.00106 0.00000 0.01837 2.08411 A40 2.10376 0.00065 0.00383 0.00000 0.00763 2.11139 A41 2.09917 0.00009 0.00184 0.00000 -0.00103 2.09814 A42 2.08017 -0.00073 -0.00560 0.00000 -0.00703 2.07315 A43 2.10480 -0.00085 -0.00383 0.00000 -0.02048 2.08432 A44 2.08062 0.00082 0.00444 0.00000 0.02316 2.10378 A45 2.09777 0.00003 -0.00062 0.00000 -0.00274 2.09503 A46 2.08538 -0.00054 -0.00282 0.00000 -0.00990 2.07548 A47 2.10119 -0.00009 -0.00056 0.00000 -0.00551 2.09567 A48 2.09662 0.00063 0.00339 0.00000 0.01541 2.11203 A49 2.09081 0.00131 0.00708 0.00000 0.02617 2.11698 A50 2.09942 -0.00057 -0.00156 0.00000 -0.00779 2.09163 A51 2.09291 -0.00074 -0.00549 0.00000 -0.01834 2.07457 A52 2.11587 -0.00103 -0.00546 0.00000 -0.02245 2.09342 A53 2.08519 0.00089 0.01126 0.00000 0.01487 2.10006 A54 2.08211 0.00014 -0.00578 0.00000 0.00757 2.08969 A55 1.98074 0.01970 0.05858 0.00000 0.03939 2.02013 A56 2.11908 0.00059 -0.01065 0.00000 0.07015 2.18923 A57 2.18295 -0.02009 -0.04861 0.00000 -0.12022 2.06273 A58 1.97261 0.04669 0.05894 0.00000 0.09220 2.06481 A59 1.92555 -0.01271 -0.02098 0.00000 -0.13270 1.79284 A60 1.89759 -0.01878 -0.02519 0.00000 -0.05764 1.83996 A61 1.92259 -0.01879 -0.02399 0.00000 0.03529 1.95788 A62 1.88146 -0.00342 0.01715 0.00000 0.06529 1.94675 A63 1.85987 0.00485 -0.01037 0.00000 -0.01756 1.84231 A64 2.09540 0.03119 0.06187 0.00000 -0.04606 2.04934 A65 2.10558 -0.02321 -0.05341 0.00000 0.09196 2.19754 A66 2.08212 -0.00800 -0.00848 0.00000 -0.04585 2.03627 A67 2.10005 0.00253 0.00298 0.00000 0.04181 2.14186 A68 2.09165 0.00224 0.00409 0.00000 0.02590 2.11755 A69 2.09142 -0.00475 -0.00703 0.00000 -0.06766 2.02375 A70 2.09685 0.00199 0.00444 0.00000 -0.01448 2.08237 A71 2.08045 0.00066 0.00425 0.00000 0.02517 2.10562 A72 2.10576 -0.00263 -0.00858 0.00000 -0.01058 2.09519 A73 2.09109 -0.00243 -0.00654 0.00000 0.00185 2.09294 A74 2.09507 0.00151 0.00471 0.00000 0.00539 2.10046 A75 2.09682 0.00094 0.00199 0.00000 -0.00720 2.08962 A76 2.09274 0.00113 0.00280 0.00000 0.01514 2.10788 A77 2.09644 -0.00046 0.00057 0.00000 -0.01604 2.08041 A78 2.09396 -0.00066 -0.00334 0.00000 0.00093 2.09489 A79 2.10308 0.00484 0.00516 0.00000 0.00149 2.10458 A80 2.07958 -0.00107 0.00741 0.00000 0.03805 2.11763 A81 2.10046 -0.00376 -0.01251 0.00000 -0.03951 2.06094 A82 2.07745 -0.00419 0.00640 0.00000 -0.04744 2.03002 A83 2.13883 0.00095 -0.00851 0.00000 0.02251 2.16133 A84 2.06611 0.00323 0.00282 0.00000 0.02567 2.09179 A85 2.10824 -0.00299 -0.03031 0.00000 -0.01784 2.09040 A86 2.06555 0.00605 0.04589 0.00000 0.08812 2.15367 A87 2.10234 -0.00297 -0.01311 0.00000 -0.06455 2.03779 A88 2.08637 0.00148 0.00939 0.00000 0.03452 2.12089 A89 2.09402 -0.00054 -0.00151 0.00000 0.00000 2.09402 A90 2.10280 -0.00094 -0.00788 0.00000 -0.03453 2.06827 A91 2.09658 0.00049 0.00022 0.00000 0.01039 2.10697 A92 2.09290 -0.00034 -0.00351 0.00000 -0.01101 2.08189 A93 2.09368 -0.00015 0.00330 0.00000 0.00065 2.09432 A94 2.09778 -0.00056 -0.00599 0.00000 -0.01979 2.07799 A95 2.08988 0.00050 0.00590 0.00000 0.01816 2.10803 A96 2.09538 0.00007 0.00021 0.00000 0.00162 2.09700 A97 2.09075 0.00100 0.00669 0.00000 0.01187 2.10262 A98 2.10017 -0.00068 -0.00208 0.00000 -0.01350 2.08667 A99 2.09226 -0.00032 -0.00461 0.00000 0.00163 2.09390 A100 2.09200 0.00057 0.00311 0.00000 0.02803 2.12003 A101 2.08126 0.00170 0.01601 0.00000 0.02952 2.11078 A102 2.10980 -0.00227 -0.01910 0.00000 -0.05745 2.05236 D1 -1.01556 -0.00122 -0.02104 0.00000 -0.08811 -1.10367 D2 1.07950 -0.00121 -0.02221 0.00000 -0.09039 0.98911 D3 3.18194 -0.00086 -0.01560 0.00000 -0.06639 3.11555 D4 1.08800 -0.00066 -0.01254 0.00000 -0.03772 1.05028 D5 -3.10012 -0.00066 -0.01371 0.00000 -0.04000 -3.14012 D6 -0.99769 -0.00030 -0.00710 0.00000 -0.01600 -1.01369 D7 -3.18577 0.00148 0.00926 0.00000 0.05537 -3.13040 D8 -1.09071 0.00148 0.00809 0.00000 0.05308 -1.03762 D9 1.01173 0.00184 0.01470 0.00000 0.07708 1.08881 D10 3.09157 0.00018 0.00874 0.00000 0.03417 3.12574 D11 -1.08270 0.00054 0.01064 0.00000 0.02427 -1.05843 D12 1.01027 0.00049 0.01131 0.00000 0.02397 1.03424 D13 0.98857 0.00034 -0.00088 0.00000 0.01862 1.00719 D14 3.09749 0.00070 0.00102 0.00000 0.00873 3.10621 D15 -1.09273 0.00065 0.00169 0.00000 0.00842 -1.08431 D16 -1.03706 -0.00119 -0.00782 0.00000 0.00258 -1.03448 D17 1.07185 -0.00084 -0.00592 0.00000 -0.00731 1.06455 D18 -3.11836 -0.00089 -0.00525 0.00000 -0.00762 -3.12598 D19 -3.14325 0.00022 -0.00598 0.00000 0.00061 3.14055 D20 -1.04923 -0.00011 -0.01185 0.00000 -0.02189 -1.07111 D21 1.03345 0.00012 -0.00856 0.00000 -0.00896 1.02449 D22 -1.02873 0.00071 0.00224 0.00000 0.03684 -0.99189 D23 1.06530 0.00038 -0.00363 0.00000 0.01434 1.07964 D24 -3.13521 0.00061 -0.00034 0.00000 0.02727 -3.10794 D25 1.07182 -0.00059 -0.01638 0.00000 -0.07729 0.99453 D26 3.16584 -0.00091 -0.02225 0.00000 -0.09979 3.06605 D27 -1.03467 -0.00068 -0.01895 0.00000 -0.08686 -1.12153 D28 1.05000 -0.00032 0.00019 0.00000 0.03325 1.08325 D29 -2.02725 -0.00023 0.06173 0.00000 0.11388 -1.91337 D30 -1.10542 0.00079 0.01462 0.00000 0.08133 -1.02409 D31 2.10051 0.00089 0.07615 0.00000 0.16196 2.26247 D32 -3.17684 0.00009 0.01465 0.00000 0.07439 -3.10245 D33 0.02909 0.00018 0.07618 0.00000 0.15502 0.18412 D34 3.18517 0.00190 0.01399 0.00000 -0.03535 -3.13337 D35 -0.01037 0.00081 0.04112 0.00000 0.11739 0.10702 D36 -0.01880 0.00171 -0.04633 0.00000 -0.11812 -0.13692 D37 3.06885 0.00062 -0.01920 0.00000 0.03462 3.10347 D38 1.35695 -0.00162 0.04157 0.00000 0.17169 1.52864 D39 -0.97517 0.00172 0.04007 0.00000 0.11837 -0.85679 D40 -2.94018 -0.00316 0.04111 0.00000 0.16097 -2.77921 D41 -1.73436 -0.00062 0.01614 0.00000 0.03114 -1.70322 D42 2.21671 0.00272 0.01464 0.00000 -0.02218 2.19453 D43 0.25169 -0.00216 0.01568 0.00000 0.02041 0.27211 D44 0.04427 -0.00562 0.02781 0.00000 0.04703 0.09130 D45 3.09347 -0.00531 0.03936 0.00000 0.07674 -3.11298 D46 2.40591 0.00514 0.02941 0.00000 0.08032 2.48623 D47 -0.82807 0.00545 0.04096 0.00000 0.11002 -0.71806 D48 -1.91050 0.00017 0.04559 0.00000 0.11272 -1.79778 D49 1.13870 0.00048 0.05715 0.00000 0.14242 1.28112 D50 -1.80431 -0.00746 -0.04065 0.00000 -0.01668 -1.82098 D51 1.30765 -0.00078 0.03150 0.00000 0.17615 1.48381 D52 2.14223 -0.00414 -0.04187 0.00000 -0.11625 2.02598 D53 -1.02900 0.00254 0.03029 0.00000 0.07658 -0.95242 D54 0.15258 -0.00285 -0.05792 0.00000 -0.13704 0.01554 D55 -3.01864 0.00383 0.01423 0.00000 0.05579 -2.96285 D56 3.05332 0.00066 0.02284 0.00000 0.06276 3.11609 D57 -0.07450 0.00018 0.00830 0.00000 0.01425 -0.06026 D58 0.00453 0.00023 0.01042 0.00000 0.03066 0.03519 D59 -3.12329 -0.00025 -0.00412 0.00000 -0.01786 -3.14115 D60 -3.06109 -0.00032 -0.02178 0.00000 -0.05694 -3.11803 D61 0.08631 -0.00044 -0.02957 0.00000 -0.06881 0.01751 D62 -0.00698 -0.00024 -0.01187 0.00000 -0.03299 -0.03998 D63 3.14042 -0.00036 -0.01966 0.00000 -0.04486 3.09556 D64 -0.00050 -0.00005 -0.00109 0.00000 -0.00873 -0.00922 D65 3.14420 -0.00025 -0.00736 0.00000 -0.02332 3.12089 D66 -3.15571 0.00043 0.01328 0.00000 0.03915 -3.11655 D67 -0.01101 0.00023 0.00701 0.00000 0.02456 0.01356 D68 -0.00127 -0.00010 -0.00694 0.00000 -0.01015 -0.01142 D69 3.14325 -0.00009 -0.00655 0.00000 -0.01282 3.13043 D70 -3.14600 0.00010 -0.00062 0.00000 0.00441 -3.14159 D71 -0.00149 0.00012 -0.00023 0.00000 0.00175 0.00026 D72 -0.00112 0.00008 0.00548 0.00000 0.00756 0.00643 D73 -3.13301 0.00002 0.00110 0.00000 -0.00001 -3.13302 D74 -3.14563 0.00007 0.00508 0.00000 0.01021 -3.13541 D75 0.00567 0.00001 0.00070 0.00000 0.00265 0.00832 D76 0.00533 0.00009 0.00404 0.00000 0.01432 0.01965 D77 -3.14207 0.00021 0.01179 0.00000 0.02615 -3.11592 D78 -3.14593 0.00015 0.00841 0.00000 0.02187 -3.12407 D79 -0.01014 0.00027 0.01616 0.00000 0.03369 0.02355 D80 1.43090 0.01258 0.19680 0.00000 0.40952 1.84043 D81 -2.69112 0.01245 0.19178 0.00000 0.41491 -2.27621 D82 -0.65743 0.00018 0.15463 0.00000 0.30690 -0.35052 D83 -1.67979 0.00517 0.12291 0.00000 0.22786 -1.45193 D84 0.48138 0.00503 0.11790 0.00000 0.23325 0.71462 D85 2.51507 -0.00723 0.08074 0.00000 0.12524 2.64031 D86 2.92204 -0.00174 0.06277 0.00000 0.11203 3.03406 D87 -0.17610 -0.00155 0.02448 0.00000 0.05802 -0.11808 D88 -0.25276 0.00650 0.14030 0.00000 0.31204 0.05928 D89 2.93228 0.00669 0.10201 0.00000 0.25804 -3.09287 D90 -0.02592 0.00464 -0.01083 0.00000 -0.01143 -0.03736 D91 3.10185 0.00311 0.01553 0.00000 0.01065 3.11250 D92 -2.18871 0.00152 -0.00726 0.00000 0.06886 -2.11986 D93 0.93906 -0.00001 0.01910 0.00000 0.09095 1.03001 D94 2.07166 0.00772 0.00849 0.00000 0.02901 2.10066 D95 -1.08375 0.00619 0.03485 0.00000 0.05110 -1.03266 D96 3.09952 0.00006 0.05846 0.00000 0.07286 -3.11081 D97 -0.05498 0.00191 0.07741 0.00000 0.09436 0.03938 D98 -0.02844 0.00169 0.03206 0.00000 0.05173 0.02329 D99 3.10024 0.00354 0.05101 0.00000 0.07323 -3.10971 D100 -3.09613 -0.00065 -0.06104 0.00000 -0.07814 3.10891 D101 0.03289 0.00007 -0.04970 0.00000 -0.05538 -0.02249 D102 0.03175 -0.00185 -0.03553 0.00000 -0.05621 -0.02446 D103 -3.12242 -0.00113 -0.02419 0.00000 -0.03345 3.12732 D104 0.00725 -0.00039 -0.00806 0.00000 -0.00717 0.00008 D105 3.13219 0.00040 0.00909 0.00000 0.01165 -3.13935 D106 -3.12144 -0.00228 -0.02695 0.00000 -0.02824 3.13350 D107 0.00350 -0.00149 -0.00981 0.00000 -0.00942 -0.00592 D108 0.01101 -0.00056 -0.01294 0.00000 -0.03396 -0.02295 D109 3.13074 0.00047 0.01419 0.00000 0.00729 3.13803 D110 -3.11369 -0.00139 -0.03032 0.00000 -0.05301 3.11649 D111 0.00604 -0.00036 -0.00318 0.00000 -0.01176 -0.00572 D112 -0.00775 0.00036 0.00952 0.00000 0.02933 0.02158 D113 3.12438 0.00074 0.02109 0.00000 0.03473 -3.12408 D114 -3.12746 -0.00068 -0.01762 0.00000 -0.01182 -3.13928 D115 0.00467 -0.00030 -0.00606 0.00000 -0.00642 -0.00175 D116 -0.01376 0.00075 0.01487 0.00000 0.01660 0.00284 D117 3.14056 0.00000 0.00340 0.00000 -0.00599 3.13457 D118 -3.14590 0.00037 0.00333 0.00000 0.01125 -3.13465 D119 0.00842 -0.00038 -0.00814 0.00000 -0.01134 -0.00292 D120 1.97774 0.00020 -0.06088 0.00000 -0.12752 1.85022 D121 -1.29061 0.00088 -0.03682 0.00000 -0.05764 -1.34825 D122 -1.20549 -0.00004 -0.02419 0.00000 -0.07578 -1.28127 D123 1.80935 0.00065 -0.00013 0.00000 -0.00591 1.80345 D124 3.04803 0.00068 0.01268 0.00000 0.03407 3.08210 D125 -0.09299 0.00060 0.01328 0.00000 0.03816 -0.05483 D126 0.03586 -0.00067 -0.01529 0.00000 -0.04217 -0.00631 D127 -3.10516 -0.00075 -0.01469 0.00000 -0.03808 3.13994 D128 -3.03743 -0.00005 -0.00851 0.00000 -0.03719 -3.07462 D129 0.08785 -0.00001 -0.00641 0.00000 -0.01503 0.07282 D130 -0.02214 0.00062 0.01448 0.00000 0.03382 0.01168 D131 -3.18005 0.00066 0.01659 0.00000 0.05598 -3.12407 D132 -0.02256 0.00021 0.00537 0.00000 0.01813 -0.00443 D133 3.12679 0.00008 0.00385 0.00000 0.01207 3.13886 D134 3.11846 0.00029 0.00476 0.00000 0.01411 3.13256 D135 -0.01538 0.00016 0.00325 0.00000 0.00805 -0.00733 D136 -0.00430 0.00020 0.00516 0.00000 0.01437 0.01007 D137 3.15586 -0.00024 -0.00773 0.00000 -0.02363 3.13223 D138 -3.15365 0.00033 0.00665 0.00000 0.02042 -3.13324 D139 0.00651 -0.00011 -0.00624 0.00000 -0.01759 -0.01107 D140 0.01813 -0.00026 -0.00604 0.00000 -0.02284 -0.00471 D141 -3.11982 -0.00034 -0.00940 0.00000 -0.03014 3.13322 D142 -3.14210 0.00019 0.00691 0.00000 0.01510 -3.12700 D143 0.00314 0.00011 0.00354 0.00000 0.00780 0.01093 D144 -0.00494 -0.00013 -0.00372 0.00000 -0.00142 -0.00636 D145 3.15324 -0.00021 -0.00615 0.00000 -0.02366 3.12957 D146 3.13302 -0.00005 -0.00037 0.00000 0.00588 3.13891 D147 0.00801 -0.00013 -0.00280 0.00000 -0.01636 -0.00834 Item Value Threshold Converged? Maximum Force 0.060650 0.000450 NO RMS Force 0.010745 0.000300 NO Maximum Displacement 1.604486 0.001800 NO RMS Displacement 0.267947 0.001200 NO Predicted change in Energy=-4.732689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382686 2.915291 1.011184 2 6 0 -3.888502 2.987181 0.747241 3 1 0 -4.220813 4.005603 0.946501 4 1 0 -4.137504 2.732059 -0.287231 5 1 0 -4.411113 2.316396 1.420328 6 6 0 -1.602819 3.819987 0.057378 7 1 0 -0.542134 3.735541 0.307752 8 1 0 -1.757714 3.527488 -0.988290 9 1 0 -1.899243 4.873884 0.138176 10 6 0 -2.127485 3.293494 2.513015 11 1 0 -1.059560 3.248463 2.726596 12 1 0 -2.462550 4.316894 2.729074 13 1 0 -2.647887 2.639781 3.220754 14 7 0 -1.821543 1.578800 0.757216 15 6 0 -1.858385 1.012941 -0.477019 16 6 0 -1.294125 -0.429394 -0.871559 17 6 0 -2.193482 -1.644139 -0.720098 18 6 0 -3.518409 -1.434141 -0.345143 19 6 0 -4.414350 -2.512119 -0.216197 20 6 0 -3.972022 -3.801079 -0.477460 21 6 0 -2.645451 -3.992887 -0.876951 22 6 0 -1.766989 -2.919943 -1.008050 23 1 0 -0.769211 -3.091753 -1.336402 24 1 0 -2.286030 -4.993277 -1.092769 25 1 0 -4.649332 -4.638973 -0.371568 26 1 0 -5.441581 -2.342165 0.095395 27 1 0 -3.868504 -0.434180 -0.115752 28 7 0 0.093966 -0.684467 -0.396076 29 6 0 1.133546 -0.612290 -1.412127 30 6 0 2.054208 0.620560 -1.427712 31 6 0 1.800561 1.634948 -0.475238 32 6 0 2.531826 2.796787 -0.414888 33 6 0 3.571704 2.998347 -1.325436 34 6 0 3.868854 2.032198 -2.245902 35 6 0 3.119023 0.837494 -2.306822 36 1 0 3.388962 0.101688 -3.060254 37 1 0 4.689034 2.193911 -2.936539 38 1 0 4.157603 3.910702 -1.295069 39 1 0 2.308978 3.553314 0.332744 40 1 0 1.033784 1.534611 0.241442 41 1 0 1.679291 -1.523694 -1.257150 42 1 0 0.607032 -0.741295 -2.383842 43 6 0 0.428856 -1.140647 0.824335 44 6 0 1.922513 -1.469947 1.046520 45 6 0 2.714643 -0.614728 1.818843 46 6 0 4.047170 -0.912079 2.100963 47 6 0 4.629264 -2.076775 1.624320 48 6 0 3.868136 -2.943397 0.847583 49 6 0 2.543704 -2.649665 0.558409 50 1 0 2.006276 -3.340447 -0.050310 51 1 0 4.317326 -3.852268 0.464290 52 1 0 5.668450 -2.304935 1.835982 53 1 0 4.629274 -0.221366 2.701854 54 1 0 2.296769 0.294691 2.213799 55 8 0 -0.394228 -1.294951 1.765913 56 1 0 -1.197544 -0.246603 -1.973830 57 8 0 -2.260918 1.631270 -1.465214 58 1 0 -1.513668 1.019066 1.545609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1833546 0.1357429 0.0983834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2935.4153600085 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.25D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.78D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998043 0.054384 -0.019422 -0.023966 Ang= 7.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996991 0.030816 0.017003 0.069064 Ang= 8.89 deg. 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. Inv3: Mode=1 IEnd= 46452675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3075 2910. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 9.58D-15 for 3561 3511. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1267.95662691 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.015091526 0.001396880 -0.000922160 2 6 -0.003806030 0.003104698 -0.000152322 3 1 0.000521223 -0.000144694 0.001956967 4 1 0.002624736 -0.001948126 -0.001713815 5 1 -0.001369599 -0.004796519 0.002555787 6 6 0.017238804 0.011973973 0.003465814 7 1 0.001098975 0.003820174 0.001601202 8 1 0.008090857 -0.005612901 -0.004505903 9 1 0.000466572 -0.004437253 -0.002247545 10 6 -0.006373939 0.009434703 0.000308821 11 1 0.000694342 -0.000473260 -0.002243383 12 1 -0.006247440 0.002451940 -0.000132252 13 1 -0.004716176 0.002391578 0.000901602 14 7 -0.026626777 -0.015299230 -0.004310470 15 6 -0.011644040 0.007101436 0.000230089 16 6 0.010068801 0.011295899 -0.008305268 17 6 0.026867159 -0.001418523 0.018812684 18 6 -0.006120096 -0.014418040 0.007455078 19 6 0.007291858 0.008006652 -0.002869051 20 6 0.000380888 0.004125309 -0.004853134 21 6 -0.003950757 -0.001979993 0.000667401 22 6 -0.008912859 -0.010139957 0.005435938 23 1 -0.003962297 0.005360986 -0.011661953 24 1 0.000219672 -0.000074133 0.000728910 25 1 -0.001181733 0.000093005 -0.001109357 26 1 0.000668597 0.002202068 -0.001757377 27 1 -0.001206798 -0.000039580 -0.000223331 28 7 0.002360913 0.008278606 0.009999177 29 6 -0.017992933 0.020882452 0.004238566 30 6 0.019336182 -0.009641911 0.008759148 31 6 -0.011931652 0.010564316 -0.004998598 32 6 0.004229012 0.012142300 -0.005592683 33 6 0.018869866 -0.003270324 0.000953735 34 6 -0.022590240 -0.002767598 0.000434642 35 6 -0.001583111 0.001927880 0.000399199 36 1 0.000542414 -0.002396002 0.001522967 37 1 -0.002730286 -0.001011960 0.000410310 38 1 0.000226697 -0.000612760 0.000504849 39 1 -0.002517883 -0.000087379 0.000193712 40 1 -0.000191739 -0.017840923 0.010565675 41 1 -0.006338688 0.013344072 -0.010682323 42 1 0.009810458 0.000356943 -0.011990934 43 6 0.009028059 -0.036018801 -0.004417731 44 6 -0.005105329 -0.006041024 -0.009005025 45 6 -0.003151204 -0.003512338 0.002771823 46 6 0.002602995 -0.000357944 -0.000370727 47 6 0.000141824 0.001634137 -0.000708010 48 6 0.000807302 -0.000276432 -0.001258398 49 6 0.016038109 -0.003078622 0.006608172 50 1 -0.010109591 -0.002718274 0.008200429 51 1 -0.000532629 -0.000286042 0.001626895 52 1 0.000673241 -0.000622854 0.001037906 53 1 -0.000582251 -0.000104007 0.000909603 54 1 0.003982711 -0.000427304 0.003140201 55 8 -0.007157422 0.034405548 -0.009839159 56 1 0.007921409 -0.017814324 -0.008118804 57 8 -0.005721416 -0.007666548 0.005482999 58 1 -0.003540288 0.001040024 0.002109409 ------------------------------------------------------------------- Cartesian Forces: Max 0.036018801 RMS 0.008459908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048233313 RMS 0.008815429 Search for a local minimum. Step number 49 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 43 48 47 49 46 ITU= 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98907. Iteration 1 RMS(Cart)= 0.32465475 RMS(Int)= 0.01854050 Iteration 2 RMS(Cart)= 0.11314866 RMS(Int)= 0.00160465 Iteration 3 RMS(Cart)= 0.00393328 RMS(Int)= 0.00000877 Iteration 4 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000842 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89216 0.00366 0.01104 0.00000 0.01104 2.90320 R2 2.88851 0.01015 0.01350 0.00000 0.01350 2.90200 R3 2.96612 -0.01966 -0.06573 0.00000 -0.06573 2.90039 R4 2.78091 0.02161 0.02625 0.00000 0.02625 2.80716 R5 2.05912 0.00134 0.00449 0.00000 0.00449 2.06361 R6 2.06769 -0.00369 -0.00904 0.00000 -0.00904 2.05865 R7 2.04939 0.00519 0.01476 0.00000 0.01476 2.06415 R8 2.06566 -0.00081 -0.00221 0.00000 -0.00221 2.06345 R9 2.07265 -0.01079 -0.01432 0.00000 -0.01432 2.05833 R10 2.07448 -0.00213 -0.01104 0.00000 -0.01104 2.06344 R11 2.05981 0.00216 0.00468 0.00000 0.00468 2.06449 R12 2.07552 -0.00495 -0.01419 0.00000 -0.01419 2.06132 R13 2.06927 -0.00157 -0.00423 0.00000 -0.00423 2.06504 R14 2.56675 -0.00668 -0.03261 0.00000 -0.03261 2.53415 R15 1.91754 -0.00218 0.00482 0.00000 0.00482 1.92236 R16 3.02024 -0.01941 -0.07931 0.00000 -0.07931 2.94093 R17 2.33049 -0.00168 -0.00213 0.00000 -0.00213 2.32836 R18 2.87051 0.00273 0.02612 0.00000 0.02612 2.89663 R19 2.81432 -0.00335 -0.00502 0.00000 -0.00502 2.80930 R20 2.11931 -0.02091 -0.06121 0.00000 -0.06121 2.05810 R21 2.63217 0.00274 0.00320 0.00000 0.00320 2.63536 R22 2.59965 0.01669 0.04043 0.00000 0.04043 2.64009 R23 2.66000 -0.01162 -0.02776 0.00000 -0.02776 2.63224 R24 2.04851 -0.00115 -0.00413 0.00000 -0.00413 2.04438 R25 2.62211 0.00388 0.00484 0.00000 0.00484 2.62695 R26 2.05379 -0.00242 -0.00620 0.00000 -0.00620 2.04759 R27 2.64303 -0.00561 -0.01258 0.00000 -0.01258 2.63046 R28 2.04582 0.00028 0.00133 0.00000 0.00133 2.04715 R29 2.63215 -0.00246 -0.00435 0.00000 -0.00435 2.62779 R30 2.04976 -0.00053 -0.00208 0.00000 -0.00208 2.04767 R31 2.01138 0.01330 0.03579 0.00000 0.03579 2.04717 R32 2.75038 0.02455 0.02626 0.00000 0.02626 2.77664 R33 2.54212 0.01585 0.02717 0.00000 0.02717 2.56930 R34 2.90784 -0.01167 -0.03366 0.00000 -0.03366 2.87418 R35 2.02872 0.00702 0.02599 0.00000 0.02599 2.05471 R36 2.10269 -0.01382 -0.04011 0.00000 -0.04011 2.06258 R37 2.67283 -0.00871 -0.04613 0.00000 -0.04613 2.62670 R38 2.64138 -0.00740 0.00448 0.00000 0.00448 2.64586 R39 2.59675 0.01207 0.04084 0.00000 0.04084 2.63759 R40 1.99243 0.01990 0.05153 0.00000 0.05153 2.04396 R41 2.63958 -0.00030 -0.01588 0.00000 -0.01588 2.62371 R42 2.05359 -0.00234 -0.00597 0.00000 -0.00597 2.04762 R43 2.58347 0.01707 0.05245 0.00000 0.05245 2.63592 R44 2.04980 -0.00035 -0.00268 0.00000 -0.00268 2.04712 R45 2.66798 -0.01195 -0.04496 0.00000 -0.04496 2.62302 R46 2.04913 -0.00053 -0.00140 0.00000 -0.00140 2.04774 R47 2.05445 -0.00151 -0.00396 0.00000 -0.00396 2.05049 R48 2.92072 -0.01549 -0.07449 0.00000 -0.07449 2.84623 R49 2.38124 -0.03618 -0.04559 0.00000 -0.04559 2.33565 R50 2.64248 -0.00434 -0.00372 0.00000 -0.00372 2.63876 R51 2.68306 -0.01587 -0.04629 0.00000 -0.04629 2.63677 R52 2.63455 -0.00176 -0.00645 0.00000 -0.00645 2.62811 R53 2.03324 0.00500 0.01364 0.00000 0.01364 2.04688 R54 2.62021 0.00175 0.01054 0.00000 0.01054 2.63075 R55 2.05016 -0.00096 -0.00308 0.00000 -0.00308 2.04708 R56 2.62779 0.00359 0.00182 0.00000 0.00182 2.62961 R57 2.04995 -0.00111 -0.00302 0.00000 -0.00302 2.04693 R58 2.62122 0.00053 0.00864 0.00000 0.00864 2.62986 R59 2.04818 -0.00035 -0.00110 0.00000 -0.00110 2.04708 R60 2.01462 0.01294 0.03355 0.00000 0.03355 2.04817 A1 1.94612 -0.00231 -0.01488 0.00000 -0.01488 1.93124 A2 1.88985 0.01099 0.02441 0.00000 0.02443 1.91428 A3 1.96934 -0.00845 -0.04334 0.00000 -0.04333 1.92600 A4 1.95141 -0.01316 -0.03763 0.00000 -0.03764 1.91376 A5 1.80832 0.02187 0.11635 0.00000 0.11635 1.92466 A6 1.89860 -0.00980 -0.04628 0.00000 -0.04629 1.85231 A7 1.88854 0.00194 0.02533 0.00000 0.02533 1.91388 A8 1.95627 -0.00124 -0.01743 0.00000 -0.01743 1.93884 A9 1.91563 0.00284 0.01581 0.00000 0.01581 1.93145 A10 1.89802 -0.00070 -0.00381 0.00000 -0.00381 1.89420 A11 1.89403 -0.00171 -0.00764 0.00000 -0.00764 1.88639 A12 1.91017 -0.00117 -0.01227 0.00000 -0.01227 1.89791 A13 1.88223 0.00644 0.04705 0.00000 0.04705 1.92928 A14 1.94445 0.00100 -0.00474 0.00000 -0.00474 1.93971 A15 1.96549 -0.00635 -0.05190 0.00000 -0.05190 1.91359 A16 1.91219 -0.00255 -0.01290 0.00000 -0.01289 1.89930 A17 1.89581 -0.00152 -0.00886 0.00000 -0.00887 1.88694 A18 1.86300 0.00278 0.03088 0.00000 0.03088 1.89389 A19 1.91434 0.00354 0.02393 0.00000 0.02393 1.93827 A20 1.94243 -0.00534 -0.02451 0.00000 -0.02450 1.91793 A21 1.97937 -0.00642 -0.04006 0.00000 -0.04006 1.93931 A22 1.87427 0.00157 0.01292 0.00000 0.01292 1.88719 A23 1.89053 0.00145 0.00301 0.00000 0.00301 1.89354 A24 1.85891 0.00573 0.02710 0.00000 0.02710 1.88601 A25 2.12332 0.04150 0.08615 0.00000 0.08615 2.20947 A26 2.07440 -0.01711 -0.01604 0.00000 -0.01604 2.05836 A27 2.07651 -0.02452 -0.06813 0.00000 -0.06812 2.00839 A28 2.20273 -0.04823 -0.15729 0.00000 -0.15727 2.04546 A29 2.12716 0.02815 0.05527 0.00000 0.05529 2.18244 A30 1.94970 0.02038 0.10536 0.00000 0.10538 2.05508 A31 2.08064 -0.01387 -0.09940 0.00000 -0.09941 1.98123 A32 1.98757 0.00111 0.04599 0.00000 0.04601 2.03358 A33 1.69707 0.00663 0.07538 0.00000 0.07538 1.77245 A34 1.96388 0.00799 0.00672 0.00000 0.00673 1.97061 A35 1.85389 0.00155 0.00282 0.00000 0.00280 1.85669 A36 1.83532 -0.00222 -0.01603 0.00000 -0.01601 1.81931 A37 2.05947 0.01189 0.07369 0.00000 0.07369 2.13316 A38 2.13792 -0.00867 -0.05765 0.00000 -0.05765 2.08027 A39 2.08411 -0.00323 -0.01700 0.00000 -0.01699 2.06711 A40 2.11139 -0.00136 -0.00330 0.00000 -0.00330 2.10809 A41 2.09814 0.00084 0.00306 0.00000 0.00306 2.10120 A42 2.07315 0.00054 0.00075 0.00000 0.00075 2.07389 A43 2.08432 0.00377 0.01601 0.00000 0.01601 2.10033 A44 2.10378 -0.00351 -0.01798 0.00000 -0.01798 2.08580 A45 2.09503 -0.00026 0.00202 0.00000 0.00202 2.09705 A46 2.07548 0.00337 0.00666 0.00000 0.00666 2.08214 A47 2.09567 -0.00005 0.00483 0.00000 0.00483 2.10050 A48 2.11203 -0.00332 -0.01149 0.00000 -0.01149 2.10054 A49 2.11698 -0.00367 -0.01804 0.00000 -0.01804 2.09895 A50 2.09163 0.00133 0.00598 0.00000 0.00598 2.09761 A51 2.07457 0.00233 0.01205 0.00000 0.01205 2.08663 A52 2.09342 0.00114 0.01615 0.00000 0.01615 2.10957 A53 2.10006 0.00080 -0.00223 0.00000 -0.00223 2.09783 A54 2.08969 -0.00194 -0.01390 0.00000 -0.01390 2.07578 A55 2.02013 0.00478 0.02598 0.00000 0.02599 2.04612 A56 2.18923 -0.04192 -0.08118 0.00000 -0.08116 2.10807 A57 2.06273 0.03741 0.06501 0.00000 0.06503 2.12776 A58 2.06481 -0.00624 -0.02585 0.00000 -0.02586 2.03895 A59 1.79284 0.01590 0.10799 0.00000 0.10800 1.90084 A60 1.83996 0.00627 0.02908 0.00000 0.02910 1.86905 A61 1.95788 -0.00687 -0.06150 0.00000 -0.06150 1.89638 A62 1.94675 -0.00569 -0.04557 0.00000 -0.04556 1.90119 A63 1.84231 -0.00112 0.00587 0.00000 0.00592 1.84823 A64 2.04934 0.01856 0.11414 0.00000 0.11414 2.16348 A65 2.19754 -0.02714 -0.15017 0.00000 -0.15016 2.04738 A66 2.03627 0.00858 0.03595 0.00000 0.03595 2.07222 A67 2.14186 -0.00677 -0.03805 0.00000 -0.03805 2.10381 A68 2.11755 -0.00226 -0.02108 0.00000 -0.02108 2.09647 A69 2.02375 0.00903 0.05913 0.00000 0.05913 2.08288 A70 2.08237 0.00137 0.01924 0.00000 0.01924 2.10161 A71 2.10562 -0.00164 -0.02019 0.00000 -0.02019 2.08543 A72 2.09519 0.00027 0.00095 0.00000 0.00095 2.09614 A73 2.09294 -0.00414 -0.00908 0.00000 -0.00908 2.08387 A74 2.10046 0.00133 -0.00011 0.00000 -0.00012 2.10034 A75 2.08962 0.00283 0.00932 0.00000 0.00932 2.09894 A76 2.10788 -0.00112 -0.01187 0.00000 -0.01187 2.09601 A77 2.08041 0.00353 0.01649 0.00000 0.01649 2.09690 A78 2.09489 -0.00240 -0.00461 0.00000 -0.00461 2.09028 A79 2.10458 0.00213 0.00425 0.00000 0.00424 2.10882 A80 2.11763 -0.00359 -0.02941 0.00000 -0.02941 2.08821 A81 2.06094 0.00147 0.02521 0.00000 0.02521 2.08615 A82 2.03002 0.03514 0.05402 0.00000 0.05402 2.08403 A83 2.16133 -0.02107 -0.03170 0.00000 -0.03170 2.12963 A84 2.09179 -0.01408 -0.02227 0.00000 -0.02227 2.06952 A85 2.09040 -0.00371 -0.01596 0.00000 -0.01596 2.07445 A86 2.15367 -0.00693 -0.03628 0.00000 -0.03628 2.11739 A87 2.03779 0.01051 0.04930 0.00000 0.04930 2.08710 A88 2.12089 -0.00325 -0.02373 0.00000 -0.02374 2.09715 A89 2.09402 0.00068 -0.00167 0.00000 -0.00167 2.09235 A90 2.06827 0.00256 0.02541 0.00000 0.02541 2.09368 A91 2.10697 -0.00292 -0.01003 0.00000 -0.01003 2.09695 A92 2.08189 0.00094 0.00700 0.00000 0.00700 2.08888 A93 2.09432 0.00198 0.00301 0.00000 0.00301 2.09734 A94 2.07799 0.00050 0.01294 0.00000 0.01294 2.09093 A95 2.10803 -0.00089 -0.01141 0.00000 -0.01141 2.09662 A96 2.09700 0.00041 -0.00137 0.00000 -0.00137 2.09563 A97 2.10262 -0.00054 -0.00432 0.00000 -0.00432 2.09830 A98 2.08667 0.00201 0.01105 0.00000 0.01105 2.09772 A99 2.09390 -0.00147 -0.00673 0.00000 -0.00673 2.08717 A100 2.12003 -0.00428 -0.02427 0.00000 -0.02427 2.09576 A101 2.11078 -0.00061 -0.01145 0.00000 -0.01145 2.09934 A102 2.05236 0.00489 0.03565 0.00000 0.03565 2.08801 D1 -1.10367 0.01069 0.06382 0.00000 0.06382 -1.03984 D2 0.98911 0.01034 0.06478 0.00000 0.06478 1.05390 D3 3.11555 0.01001 0.04837 0.00000 0.04838 -3.11926 D4 1.05028 0.00019 0.02340 0.00000 0.02340 1.07368 D5 -3.14012 -0.00016 0.02436 0.00000 0.02436 -3.11576 D6 -1.01369 -0.00049 0.00796 0.00000 0.00796 -1.00573 D7 -3.13040 -0.00993 -0.04449 0.00000 -0.04450 3.10829 D8 -1.03762 -0.01029 -0.04354 0.00000 -0.04354 -1.08116 D9 1.08881 -0.01062 -0.05994 0.00000 -0.05994 1.02887 D10 3.12574 -0.00033 -0.02410 0.00000 -0.02410 3.10164 D11 -1.05843 0.00127 -0.01221 0.00000 -0.01221 -1.07064 D12 1.03424 0.00115 -0.01117 0.00000 -0.01117 1.02307 D13 1.00719 -0.00356 -0.01939 0.00000 -0.01938 0.98781 D14 3.10621 -0.00196 -0.00750 0.00000 -0.00749 3.09872 D15 -1.08431 -0.00208 -0.00645 0.00000 -0.00645 -1.09076 D16 -1.03448 0.00173 -0.01123 0.00000 -0.01123 -1.04571 D17 1.06455 0.00332 0.00066 0.00000 0.00066 1.06520 D18 -3.12598 0.00320 0.00171 0.00000 0.00170 -3.12428 D19 3.14055 -0.00211 -0.00724 0.00000 -0.00723 3.13331 D20 -1.07111 -0.00121 0.00851 0.00000 0.00852 -1.06260 D21 1.02449 -0.00216 -0.00062 0.00000 -0.00062 1.02387 D22 -0.99189 -0.00603 -0.03396 0.00000 -0.03395 -1.02584 D23 1.07964 -0.00513 -0.01821 0.00000 -0.01820 1.06144 D24 -3.10794 -0.00609 -0.02734 0.00000 -0.02734 -3.13528 D25 0.99453 0.00742 0.05828 0.00000 0.05828 1.05280 D26 3.06605 0.00832 0.07403 0.00000 0.07403 3.14008 D27 -1.12153 0.00737 0.06490 0.00000 0.06489 -1.05664 D28 1.08325 -0.00431 -0.03267 0.00000 -0.03266 1.05059 D29 -1.91337 -0.00109 -0.04421 0.00000 -0.04419 -1.95756 D30 -1.02409 -0.01089 -0.06423 0.00000 -0.06423 -1.08833 D31 2.26247 -0.00767 -0.07577 0.00000 -0.07577 2.18671 D32 -3.10245 -0.00258 -0.05734 0.00000 -0.05735 3.12339 D33 0.18412 0.00064 -0.06887 0.00000 -0.06888 0.11523 D34 -3.13337 0.00098 0.05047 0.00000 0.05047 -3.08290 D35 0.10702 -0.00434 -0.07052 0.00000 -0.07053 0.03649 D36 -0.13692 -0.00165 0.06547 0.00000 0.06548 -0.07144 D37 3.10347 -0.00696 -0.05552 0.00000 -0.05552 3.04794 D38 1.52864 -0.00406 -0.12373 0.00000 -0.12374 1.40491 D39 -0.85679 -0.00179 -0.07265 0.00000 -0.07266 -0.92946 D40 -2.77921 -0.00303 -0.11363 0.00000 -0.11361 -2.89282 D41 -1.70322 0.00165 -0.01291 0.00000 -0.01292 -1.71614 D42 2.19453 0.00392 0.03817 0.00000 0.03815 2.23268 D43 0.27211 0.00267 -0.00281 0.00000 -0.00279 0.26931 D44 0.09130 0.00242 -0.01570 0.00000 -0.01569 0.07561 D45 -3.11298 0.00222 -0.03227 0.00000 -0.03226 3.13795 D46 2.48623 -0.00242 -0.04684 0.00000 -0.04685 2.43938 D47 -0.71806 -0.00262 -0.06341 0.00000 -0.06342 -0.78147 D48 -1.79778 -0.00010 -0.06095 0.00000 -0.06094 -1.85872 D49 1.28112 -0.00030 -0.07752 0.00000 -0.07751 1.20361 D50 -1.82098 -0.00551 -0.02857 0.00000 -0.02855 -1.84953 D51 1.48381 -0.01142 -0.13931 0.00000 -0.13933 1.34448 D52 2.02598 0.00596 0.06856 0.00000 0.06858 2.09456 D53 -0.95242 0.00006 -0.04217 0.00000 -0.04220 -0.99462 D54 0.01554 0.00147 0.07133 0.00000 0.07135 0.08690 D55 -2.96285 -0.00443 -0.03940 0.00000 -0.03942 -3.00228 D56 3.11609 -0.00122 -0.03676 0.00000 -0.03676 3.07933 D57 -0.06026 -0.00038 -0.00489 0.00000 -0.00489 -0.06515 D58 0.03519 -0.00081 -0.01877 0.00000 -0.01877 0.01642 D59 -3.14115 0.00003 0.01310 0.00000 0.01310 -3.12805 D60 -3.11803 0.00052 0.03217 0.00000 0.03218 -3.08585 D61 0.01751 0.00055 0.03528 0.00000 0.03528 0.05279 D62 -0.03998 0.00084 0.01948 0.00000 0.01948 -0.02050 D63 3.09556 0.00086 0.02258 0.00000 0.02258 3.11813 D64 -0.00922 0.00019 0.00742 0.00000 0.00742 -0.00180 D65 3.12089 0.00044 0.01490 0.00000 0.01490 3.13579 D66 -3.11655 -0.00064 -0.02400 0.00000 -0.02400 -3.14055 D67 0.01356 -0.00039 -0.01652 0.00000 -0.01652 -0.00296 D68 -0.01142 0.00008 0.00234 0.00000 0.00234 -0.00908 D69 3.13043 0.00005 0.00541 0.00000 0.00541 3.13584 D70 -3.14159 -0.00015 -0.00506 0.00000 -0.00506 3.13654 D71 0.00026 -0.00018 -0.00198 0.00000 -0.00198 -0.00172 D72 0.00643 -0.00004 -0.00140 0.00000 -0.00140 0.00504 D73 -3.13302 -0.00015 0.00123 0.00000 0.00123 -3.13179 D74 -3.13541 -0.00001 -0.00447 0.00000 -0.00447 -3.13988 D75 0.00832 -0.00012 -0.00184 0.00000 -0.00184 0.00648 D76 0.01965 -0.00046 -0.00969 0.00000 -0.00969 0.00996 D77 -3.11592 -0.00049 -0.01279 0.00000 -0.01279 -3.12871 D78 -3.12407 -0.00035 -0.01231 0.00000 -0.01230 -3.13637 D79 0.02355 -0.00038 -0.01541 0.00000 -0.01541 0.00814 D80 1.84043 -0.00307 -0.18688 0.00000 -0.18685 1.65358 D81 -2.27621 -0.00322 -0.19776 0.00000 -0.19772 -2.47392 D82 -0.35052 0.00371 -0.13213 0.00000 -0.13212 -0.48264 D83 -1.45193 -0.00520 -0.08911 0.00000 -0.08914 -1.54107 D84 0.71462 -0.00536 -0.10000 0.00000 -0.10001 0.61462 D85 2.64031 0.00158 -0.03436 0.00000 -0.03441 2.60590 D86 3.03406 -0.00147 -0.04122 0.00000 -0.04121 2.99286 D87 -0.11808 -0.00262 -0.03025 0.00000 -0.03024 -0.14832 D88 0.05928 -0.00452 -0.15309 0.00000 -0.15310 -0.09383 D89 -3.09287 -0.00567 -0.14213 0.00000 -0.14214 3.04818 D90 -0.03736 0.00300 -0.00070 0.00000 -0.00070 -0.03806 D91 3.11250 0.00350 0.00668 0.00000 0.00668 3.11919 D92 -2.11986 -0.00820 -0.07616 0.00000 -0.07617 -2.19602 D93 1.03001 -0.00770 -0.06878 0.00000 -0.06879 0.96122 D94 2.10066 0.00163 -0.01928 0.00000 -0.01927 2.08139 D95 -1.03266 0.00213 -0.01190 0.00000 -0.01190 -1.04455 D96 -3.11081 -0.00020 -0.00726 0.00000 -0.00726 -3.11807 D97 0.03938 -0.00053 -0.00751 0.00000 -0.00751 0.03186 D98 0.02329 -0.00083 -0.01563 0.00000 -0.01562 0.00766 D99 -3.10971 -0.00116 -0.01588 0.00000 -0.01588 -3.12559 D100 3.10891 0.00045 0.00962 0.00000 0.00962 3.11853 D101 -0.02249 -0.00002 -0.00032 0.00000 -0.00032 -0.02281 D102 -0.02446 0.00090 0.01620 0.00000 0.01620 -0.00826 D103 3.12732 0.00043 0.00627 0.00000 0.00626 3.13358 D104 0.00008 0.00008 -0.00184 0.00000 -0.00184 -0.00176 D105 -3.13935 0.00008 -0.00144 0.00000 -0.00144 -3.14079 D106 3.13350 0.00035 -0.00195 0.00000 -0.00195 3.13155 D107 -0.00592 0.00034 -0.00155 0.00000 -0.00156 -0.00748 D108 -0.02295 0.00080 0.01924 0.00000 0.01924 -0.00370 D109 3.13803 0.00003 0.00852 0.00000 0.00852 -3.13664 D110 3.11649 0.00080 0.01882 0.00000 0.01882 3.13531 D111 -0.00572 0.00003 0.00810 0.00000 0.00810 0.00238 D112 0.02158 -0.00061 -0.01846 0.00000 -0.01846 0.00312 D113 -3.12408 -0.00060 -0.01098 0.00000 -0.01098 -3.13506 D114 -3.13928 0.00014 -0.00785 0.00000 -0.00785 3.13606 D115 -0.00175 0.00015 -0.00037 0.00000 -0.00037 -0.00212 D116 0.00284 -0.00037 0.00007 0.00000 0.00006 0.00291 D117 3.13457 0.00006 0.00969 0.00000 0.00968 -3.13893 D118 -3.13465 -0.00040 -0.00743 0.00000 -0.00743 3.14110 D119 -0.00292 0.00003 0.00219 0.00000 0.00218 -0.00074 D120 1.85022 -0.00052 0.05863 0.00000 0.05864 1.90886 D121 -1.34825 -0.00288 0.01620 0.00000 0.01619 -1.33206 D122 -1.28127 0.00065 0.04813 0.00000 0.04814 -1.23313 D123 1.80345 -0.00172 0.00569 0.00000 0.00569 1.80913 D124 3.08210 -0.00127 -0.01965 0.00000 -0.01964 3.06246 D125 -0.05483 -0.00142 -0.02302 0.00000 -0.02302 -0.07785 D126 -0.00631 0.00147 0.02476 0.00000 0.02475 0.01844 D127 3.13994 0.00131 0.02138 0.00000 0.02137 -3.12187 D128 -3.07462 0.00129 0.02735 0.00000 0.02735 -3.04727 D129 0.07282 0.00082 0.00777 0.00000 0.00776 0.08058 D130 0.01168 -0.00142 -0.01740 0.00000 -0.01740 -0.00571 D131 -3.12407 -0.00189 -0.03698 0.00000 -0.03698 3.12214 D132 -0.00443 -0.00052 -0.01198 0.00000 -0.01198 -0.01642 D133 3.13886 -0.00038 -0.00768 0.00000 -0.00768 3.13118 D134 3.13256 -0.00038 -0.00867 0.00000 -0.00867 3.12389 D135 -0.00733 -0.00023 -0.00437 0.00000 -0.00437 -0.01170 D136 0.01007 -0.00063 -0.00850 0.00000 -0.00850 0.00157 D137 3.13223 0.00037 0.01480 0.00000 0.01480 -3.13615 D138 -3.13324 -0.00077 -0.01282 0.00000 -0.01282 3.13713 D139 -0.01107 0.00022 0.01048 0.00000 0.01048 -0.00059 D140 -0.00471 0.00067 0.01589 0.00000 0.01589 0.01118 D141 3.13322 0.00092 0.01939 0.00000 0.01939 -3.13058 D142 -3.12700 -0.00030 -0.00728 0.00000 -0.00728 -3.13428 D143 0.01093 -0.00005 -0.00379 0.00000 -0.00379 0.00715 D144 -0.00636 0.00041 -0.00272 0.00000 -0.00272 -0.00908 D145 3.12957 0.00085 0.01659 0.00000 0.01659 -3.13703 D146 3.13891 0.00014 -0.00623 0.00000 -0.00623 3.13267 D147 -0.00834 0.00058 0.01308 0.00000 0.01308 0.00473 Item Value Threshold Converged? Maximum Force 0.048233 0.000450 NO RMS Force 0.008815 0.000300 NO Maximum Displacement 1.782428 0.001800 NO RMS Displacement 0.423379 0.001200 NO Predicted change in Energy=-1.262765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260322 2.581063 1.451345 2 6 0 -3.752449 2.748230 1.126008 3 1 0 -4.154323 3.603171 1.673798 4 1 0 -3.904802 2.917037 0.060615 5 1 0 -4.313888 1.860059 1.424436 6 6 0 -1.476212 3.842393 1.060813 7 1 0 -0.423140 3.737459 1.329779 8 1 0 -1.548249 4.034154 -0.008975 9 1 0 -1.878836 4.705094 1.595547 10 6 0 -2.085783 2.308697 2.951688 11 1 0 -1.031613 2.177644 3.206761 12 1 0 -2.472667 3.149495 3.528954 13 1 0 -2.629918 1.410775 3.254683 14 7 0 -1.708364 1.393897 0.749458 15 6 0 -1.672089 1.194171 -0.576103 16 6 0 -1.113879 -0.170265 -1.074808 17 6 0 -2.135072 -1.311244 -1.004781 18 6 0 -3.458760 -1.101785 -0.619016 19 6 0 -4.380226 -2.146211 -0.636520 20 6 0 -3.992580 -3.417907 -1.042667 21 6 0 -2.676709 -3.633861 -1.441979 22 6 0 -1.759711 -2.588582 -1.428252 23 1 0 -0.744303 -2.777854 -1.754888 24 1 0 -2.361314 -4.617283 -1.769938 25 1 0 -4.707787 -4.231515 -1.051273 26 1 0 -5.402170 -1.961515 -0.327370 27 1 0 -3.786685 -0.122210 -0.297645 28 7 0 0.228027 -0.562897 -0.569676 29 6 0 1.354143 -0.468219 -1.508740 30 6 0 2.173292 0.812745 -1.471143 31 6 0 1.889243 1.891963 -0.642487 32 6 0 2.673604 3.045640 -0.686486 33 6 0 3.750916 3.130300 -1.558209 34 6 0 4.046513 2.049066 -2.388401 35 6 0 3.265555 0.902478 -2.342500 36 1 0 3.505258 0.065879 -2.990599 37 1 0 4.888178 2.099769 -3.069027 38 1 0 4.361675 4.024501 -1.588122 39 1 0 2.437275 3.876517 -0.032359 40 1 0 1.059802 1.841093 0.049853 41 1 0 2.020387 -1.311986 -1.346222 42 1 0 0.946330 -0.598388 -2.512757 43 6 0 0.382495 -1.047403 0.691254 44 6 0 1.714055 -1.615114 1.107397 45 6 0 2.493210 -0.904580 2.022771 46 6 0 3.682423 -1.447239 2.497568 47 6 0 4.091697 -2.709760 2.077360 48 6 0 3.308092 -3.427291 1.178770 49 6 0 2.125085 -2.881396 0.689672 50 1 0 1.519930 -3.450399 -0.006563 51 1 0 3.615401 -4.414465 0.855472 52 1 0 5.015456 -3.134240 2.451242 53 1 0 4.285758 -0.885204 3.200114 54 1 0 2.169432 0.070990 2.364342 55 8 0 -0.539556 -1.038381 1.514276 56 1 0 -0.952910 0.033380 -2.132522 57 8 0 -2.066244 1.996980 -1.423601 58 1 0 -1.422727 0.596932 1.313457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1750547 0.1347455 0.1042374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2939.8596278396 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.13D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.41D-07 NBFU= 972 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000802 -0.000305 -0.000485 Ang= 0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998104 -0.053584 0.019113 0.023485 Ang= -7.06 deg. 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. Inv3: Mode=1 IEnd= 46052172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3567 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 6.36D-13 for 2823 2278. Error on total polarization charges = 0.02387 SCF Done: E(RB3LYP) = -1267.99680735 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000319811 -0.000037112 -0.000259538 2 6 0.000013686 -0.000065554 0.000208096 3 1 0.000047407 -0.000010601 0.000164515 4 1 0.000100586 -0.000027853 -0.000055547 5 1 0.000023480 -0.000052342 -0.000000573 6 6 -0.000044237 -0.000049301 -0.000023495 7 1 -0.000048300 0.000252203 -0.000079898 8 1 0.000014002 -0.000091429 -0.000049146 9 1 0.000171169 -0.000002400 0.000021476 10 6 -0.000300455 0.000288899 0.000061893 11 1 -0.000019798 0.000043262 -0.000049518 12 1 -0.000029427 0.000042724 0.000067455 13 1 -0.000032118 -0.000014587 0.000040204 14 7 -0.000143672 -0.000063858 0.000363166 15 6 -0.000706107 0.000162257 -0.000271487 16 6 0.000178778 0.000285048 0.000878476 17 6 0.000367037 0.000226855 0.000259171 18 6 0.000097678 0.000155741 -0.000067087 19 6 -0.000145612 -0.000094678 -0.000076985 20 6 0.000255842 -0.000047675 0.000248798 21 6 -0.000016123 0.000364613 -0.000454341 22 6 -0.000840152 -0.000436998 0.000057546 23 1 0.000488736 0.000082671 -0.000192308 24 1 -0.000031278 -0.000019862 0.000042860 25 1 -0.000054165 0.000020537 0.000003718 26 1 0.000047792 0.000021273 -0.000009226 27 1 0.000114494 0.000007764 -0.000023113 28 7 0.001031599 -0.001127189 -0.000785720 29 6 -0.000150446 0.000893056 -0.000200856 30 6 -0.002044436 0.001553867 0.000675711 31 6 0.000622050 -0.000096857 -0.000316242 32 6 0.000265331 -0.000866515 0.000084650 33 6 -0.000433340 0.000045384 -0.000523808 34 6 0.000527312 0.000049894 -0.000285797 35 6 0.000115246 -0.000196014 0.000535747 36 1 -0.000072899 0.000014261 0.000221474 37 1 0.000032290 0.000025487 0.000005163 38 1 -0.000037031 0.000139093 0.000224951 39 1 0.000037136 0.000000676 0.000055568 40 1 0.000133791 -0.000136362 0.000713138 41 1 -0.000085001 -0.000373583 -0.000459147 42 1 0.000190004 0.000077650 -0.000480970 43 6 -0.000632232 -0.000542088 0.000287811 44 6 0.001416116 0.000104431 -0.000288588 45 6 -0.000519951 -0.000031223 0.000171782 46 6 0.000022126 -0.000061177 -0.000056488 47 6 0.000127157 0.000090593 0.000021550 48 6 -0.000330620 0.000051025 0.000247547 49 6 -0.000468221 -0.000305438 0.000140535 50 1 0.000172277 0.000096699 0.000095977 51 1 0.000034393 -0.000000897 -0.000052902 52 1 0.000046349 -0.000033802 -0.000042521 53 1 -0.000018595 -0.000000058 -0.000020983 54 1 -0.000004264 0.000059520 -0.000000855 55 8 0.000014214 -0.000047365 -0.000159169 56 1 0.000001584 -0.000224682 -0.000112973 57 8 0.000183772 0.000079262 -0.000095612 58 1 -0.000004768 -0.000177244 -0.000404082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044436 RMS 0.000363505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920748 RMS 0.000316639 Search for a local minimum. Step number 50 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 34 43 48 46 50 ITU= 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00193 0.00210 0.00330 0.00362 Eigenvalues --- 0.00399 0.00584 0.00856 0.00982 0.01314 Eigenvalues --- 0.01573 0.01714 0.01769 0.01957 0.02064 Eigenvalues --- 0.02152 0.02242 0.02253 0.02262 0.02270 Eigenvalues --- 0.02277 0.02285 0.02293 0.02294 0.02295 Eigenvalues --- 0.02297 0.02300 0.02303 0.02304 0.02305 Eigenvalues --- 0.02306 0.02309 0.02312 0.02313 0.02318 Eigenvalues --- 0.02339 0.02360 0.02541 0.02651 0.03167 Eigenvalues --- 0.04365 0.04695 0.04860 0.05366 0.05486 Eigenvalues --- 0.05520 0.05530 0.05677 0.05694 0.05711 Eigenvalues --- 0.05851 0.06069 0.06158 0.06551 0.06949 Eigenvalues --- 0.07261 0.07931 0.10930 0.14822 0.15178 Eigenvalues --- 0.15402 0.15627 0.15731 0.15846 0.15896 Eigenvalues --- 0.15966 0.15986 0.15993 0.15995 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16010 0.16018 0.16025 Eigenvalues --- 0.16035 0.16094 0.16154 0.16210 0.16360 Eigenvalues --- 0.16704 0.21003 0.21541 0.21983 0.21986 Eigenvalues --- 0.22010 0.22029 0.22095 0.22200 0.22461 Eigenvalues --- 0.23156 0.23364 0.23737 0.24005 0.24668 Eigenvalues --- 0.25181 0.25504 0.26259 0.27039 0.27859 Eigenvalues --- 0.29311 0.29416 0.30018 0.30046 0.31920 Eigenvalues --- 0.32222 0.33233 0.33940 0.34052 0.34518 Eigenvalues --- 0.34841 0.35030 0.35062 0.35074 0.35115 Eigenvalues --- 0.35183 0.35198 0.35269 0.35392 0.35424 Eigenvalues --- 0.35813 0.35898 0.35922 0.35952 0.35963 Eigenvalues --- 0.35972 0.35986 0.36002 0.36007 0.36010 Eigenvalues --- 0.36012 0.36033 0.36083 0.36248 0.36517 Eigenvalues --- 0.37052 0.40585 0.42757 0.43091 0.43422 Eigenvalues --- 0.43604 0.43619 0.43796 0.44547 0.45291 Eigenvalues --- 0.45889 0.47343 0.47578 0.47932 0.48073 Eigenvalues --- 0.48082 0.48152 0.48432 0.48505 0.48610 Eigenvalues --- 0.49229 0.51612 0.53489 0.57442 0.65610 Eigenvalues --- 0.80648 0.94265 0.95198 RFO step: Lambda=-6.38435705D-04 EMin= 9.17035448D-09 Quartic linear search produced a step of -0.09356. Iteration 1 RMS(Cart)= 0.17085533 RMS(Int)= 0.01309796 Iteration 2 RMS(Cart)= 0.04604844 RMS(Int)= 0.00107502 Iteration 3 RMS(Cart)= 0.00178585 RMS(Int)= 0.00002851 Iteration 4 RMS(Cart)= 0.00000230 RMS(Int)= 0.00002848 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90320 0.00032 0.00001 0.00159 0.00160 2.90480 R2 2.90200 0.00015 0.00001 -0.00103 -0.00102 2.90098 R3 2.90039 -0.00051 -0.00007 0.00025 0.00018 2.90057 R4 2.80716 0.00020 0.00003 -0.00153 -0.00150 2.80566 R5 2.06361 0.00012 0.00000 0.00004 0.00005 2.06366 R6 2.05865 -0.00010 -0.00001 -0.00021 -0.00022 2.05843 R7 2.06415 0.00004 0.00002 -0.00013 -0.00012 2.06403 R8 2.06345 0.00012 -0.00000 0.00033 0.00033 2.06378 R9 2.05833 -0.00010 -0.00001 0.00094 0.00093 2.05926 R10 2.06344 0.00016 -0.00001 0.00035 0.00034 2.06378 R11 2.06449 0.00005 0.00000 0.00002 0.00003 2.06452 R12 2.06132 -0.00000 -0.00001 0.00021 0.00019 2.06152 R13 2.06504 0.00003 -0.00000 0.00022 0.00022 2.06526 R14 2.53415 0.00004 -0.00003 -0.00008 -0.00011 2.53404 R15 1.92236 0.00040 0.00000 0.00165 0.00166 1.92402 R16 2.94093 -0.00054 -0.00008 -0.00041 -0.00049 2.94044 R17 2.32836 -0.00001 -0.00000 0.00015 0.00014 2.32851 R18 2.89663 -0.00045 0.00003 0.00179 0.00181 2.89844 R19 2.80930 0.00018 -0.00001 0.00337 0.00337 2.81267 R20 2.05810 -0.00021 -0.00006 0.00060 0.00054 2.05864 R21 2.63536 -0.00024 0.00000 -0.00087 -0.00087 2.63449 R22 2.64009 0.00026 0.00004 0.00079 0.00083 2.64092 R23 2.63224 0.00006 -0.00003 0.00086 0.00083 2.63307 R24 2.04438 0.00009 -0.00000 -0.00005 -0.00005 2.04433 R25 2.62695 0.00006 0.00001 -0.00039 -0.00038 2.62657 R26 2.04759 -0.00001 -0.00001 0.00008 0.00007 2.04766 R27 2.63046 0.00034 -0.00001 0.00115 0.00114 2.63159 R28 2.04715 0.00002 0.00000 0.00006 0.00006 2.04722 R29 2.62779 -0.00036 -0.00000 -0.00107 -0.00108 2.62672 R30 2.04767 0.00001 -0.00000 -0.00003 -0.00003 2.04764 R31 2.04717 0.00007 0.00004 -0.00020 -0.00016 2.04701 R32 2.77664 0.00109 0.00003 -0.00511 -0.00508 2.77156 R33 2.56930 0.00027 0.00003 0.00019 0.00021 2.56951 R34 2.87418 -0.00048 -0.00003 0.00355 0.00351 2.87769 R35 2.05471 0.00053 0.00003 0.00131 0.00133 2.05604 R36 2.06258 -0.00038 -0.00004 0.00090 0.00086 2.06344 R37 2.62670 0.00078 -0.00005 -0.00046 -0.00048 2.62621 R38 2.64586 -0.00051 0.00000 0.00309 0.00312 2.64897 R39 2.63759 -0.00049 0.00004 0.00072 0.00076 2.63836 R40 2.04396 0.00050 0.00005 -0.00042 -0.00036 2.04360 R41 2.62371 0.00044 -0.00002 -0.00174 -0.00179 2.62192 R42 2.04762 0.00005 -0.00001 0.00007 0.00006 2.04768 R43 2.63592 -0.00010 0.00005 0.00073 0.00076 2.63668 R44 2.04712 0.00003 -0.00000 -0.00001 -0.00001 2.04711 R45 2.62302 0.00038 -0.00005 -0.00109 -0.00113 2.62189 R46 2.04774 0.00001 -0.00000 0.00004 0.00004 2.04778 R47 2.05049 0.00001 -0.00000 0.00034 0.00034 2.05083 R48 2.84623 -0.00023 -0.00008 -0.00002 -0.00009 2.84614 R49 2.33565 -0.00003 -0.00005 0.00121 0.00116 2.33681 R50 2.63876 -0.00055 -0.00000 -0.00131 -0.00131 2.63745 R51 2.63677 0.00013 -0.00005 0.00103 0.00098 2.63775 R52 2.62811 0.00007 -0.00001 0.00077 0.00076 2.62887 R53 2.04688 0.00001 0.00001 -0.00019 -0.00018 2.04670 R54 2.63075 0.00005 0.00001 -0.00011 -0.00010 2.63066 R55 2.04708 -0.00001 -0.00000 0.00001 0.00001 2.04708 R56 2.62961 0.00022 0.00000 0.00039 0.00039 2.63000 R57 2.04693 0.00005 -0.00000 0.00016 0.00016 2.04709 R58 2.62986 -0.00017 0.00001 -0.00049 -0.00048 2.62938 R59 2.04708 -0.00000 -0.00000 -0.00003 -0.00003 2.04705 R60 2.04817 -0.00011 0.00003 -0.00115 -0.00111 2.04706 A1 1.93124 -0.00006 -0.00002 -0.00153 -0.00155 1.92969 A2 1.91428 -0.00004 0.00002 -0.00351 -0.00349 1.91079 A3 1.92600 0.00021 -0.00005 0.00152 0.00147 1.92747 A4 1.91376 0.00010 -0.00004 0.00281 0.00277 1.91654 A5 1.92466 -0.00005 0.00012 0.00232 0.00245 1.92711 A6 1.85231 -0.00017 -0.00005 -0.00161 -0.00166 1.85065 A7 1.91388 0.00018 0.00003 0.00123 0.00126 1.91513 A8 1.93884 -0.00007 -0.00002 -0.00046 -0.00047 1.93837 A9 1.93145 -0.00002 0.00002 0.00039 0.00040 1.93185 A10 1.89420 -0.00007 -0.00000 -0.00014 -0.00015 1.89406 A11 1.88639 -0.00007 -0.00001 0.00008 0.00007 1.88646 A12 1.89791 0.00005 -0.00001 -0.00111 -0.00113 1.89678 A13 1.92928 0.00026 0.00005 0.00222 0.00227 1.93155 A14 1.93971 -0.00012 -0.00001 -0.00143 -0.00143 1.93827 A15 1.91359 0.00003 -0.00005 -0.00162 -0.00168 1.91191 A16 1.89930 -0.00012 -0.00001 0.00005 0.00004 1.89934 A17 1.88694 -0.00007 -0.00001 0.00008 0.00008 1.88702 A18 1.89389 0.00003 0.00003 0.00072 0.00075 1.89464 A19 1.93827 -0.00002 0.00002 0.00088 0.00091 1.93917 A20 1.91793 -0.00010 -0.00003 -0.00007 -0.00009 1.91784 A21 1.93931 -0.00003 -0.00004 -0.00100 -0.00105 1.93827 A22 1.88719 0.00007 0.00001 0.00097 0.00098 1.88818 A23 1.89354 0.00004 0.00000 -0.00060 -0.00060 1.89294 A24 1.88601 0.00005 0.00003 -0.00016 -0.00014 1.88588 A25 2.20947 0.00028 0.00009 -0.00186 -0.00186 2.20761 A26 2.05836 -0.00013 -0.00002 0.00235 0.00224 2.06060 A27 2.00839 -0.00012 -0.00007 0.00231 0.00215 2.01053 A28 2.04546 -0.00024 -0.00016 0.00472 0.00450 2.04996 A29 2.18244 -0.00003 0.00006 -0.00301 -0.00300 2.17944 A30 2.05508 0.00028 0.00011 -0.00206 -0.00200 2.05308 A31 1.98123 0.00076 -0.00010 0.00123 0.00115 1.98237 A32 2.03358 -0.00063 0.00005 0.00972 0.00976 2.04334 A33 1.77245 -0.00004 0.00008 0.00481 0.00489 1.77734 A34 1.97061 -0.00008 0.00001 -0.01068 -0.01069 1.95992 A35 1.85669 -0.00015 0.00000 -0.00190 -0.00193 1.85477 A36 1.81931 0.00012 -0.00002 -0.00286 -0.00294 1.81637 A37 2.13316 0.00024 0.00008 0.00561 0.00568 2.13884 A38 2.08027 -0.00049 -0.00006 -0.00593 -0.00599 2.07428 A39 2.06711 0.00025 -0.00002 0.00008 0.00006 2.06717 A40 2.10809 -0.00023 -0.00000 -0.00100 -0.00101 2.10708 A41 2.10120 0.00007 0.00000 0.00060 0.00059 2.10179 A42 2.07389 0.00016 0.00000 0.00042 0.00041 2.07431 A43 2.10033 0.00004 0.00002 0.00083 0.00085 2.10118 A44 2.08580 -0.00007 -0.00002 -0.00109 -0.00111 2.08469 A45 2.09705 0.00003 0.00000 0.00027 0.00027 2.09732 A46 2.08214 0.00013 0.00001 0.00019 0.00019 2.08233 A47 2.10050 -0.00003 0.00000 0.00018 0.00019 2.10069 A48 2.10054 -0.00010 -0.00001 -0.00037 -0.00038 2.10016 A49 2.09895 -0.00023 -0.00002 -0.00134 -0.00136 2.09758 A50 2.09761 0.00007 0.00001 0.00036 0.00037 2.09797 A51 2.08663 0.00017 0.00001 0.00098 0.00100 2.08762 A52 2.10957 0.00005 0.00002 0.00132 0.00133 2.11090 A53 2.09783 -0.00048 -0.00000 -0.00319 -0.00320 2.09463 A54 2.07578 0.00043 -0.00001 0.00188 0.00187 2.07765 A55 2.04612 -0.00137 0.00003 -0.01650 -0.01653 2.02959 A56 2.10807 0.00009 -0.00009 0.01054 0.01040 2.11847 A57 2.12776 0.00128 0.00007 0.00684 0.00686 2.13462 A58 2.03895 -0.00192 -0.00003 0.00126 0.00122 2.04017 A59 1.90084 0.00037 0.00011 -0.00546 -0.00535 1.89550 A60 1.86905 0.00085 0.00003 0.00866 0.00868 1.87774 A61 1.89638 0.00100 -0.00006 -0.00204 -0.00211 1.89428 A62 1.90119 0.00001 -0.00005 -0.00203 -0.00210 1.89909 A63 1.84823 -0.00019 0.00000 -0.00041 -0.00041 1.84783 A64 2.16348 -0.00180 0.00012 0.00383 0.00373 2.16721 A65 2.04738 0.00161 -0.00016 -0.00246 -0.00284 2.04454 A66 2.07222 0.00020 0.00004 -0.00090 -0.00096 2.07126 A67 2.10381 0.00006 -0.00004 0.00030 0.00031 2.10412 A68 2.09647 0.00007 -0.00002 0.00181 0.00176 2.09823 A69 2.08288 -0.00012 0.00006 -0.00211 -0.00208 2.08080 A70 2.10161 -0.00026 0.00002 0.00016 0.00018 2.10180 A71 2.08543 0.00011 -0.00002 -0.00125 -0.00127 2.08416 A72 2.09614 0.00015 0.00000 0.00109 0.00109 2.09723 A73 2.08387 0.00018 -0.00001 0.00056 0.00053 2.08440 A74 2.10034 -0.00010 0.00000 -0.00013 -0.00012 2.10022 A75 2.09894 -0.00009 0.00001 -0.00041 -0.00039 2.09855 A76 2.09601 0.00006 -0.00001 -0.00026 -0.00027 2.09574 A77 2.09690 -0.00007 0.00002 -0.00060 -0.00058 2.09631 A78 2.09028 0.00001 -0.00000 0.00086 0.00086 2.09113 A79 2.10882 -0.00024 0.00000 0.00017 0.00022 2.10904 A80 2.08821 0.00003 -0.00003 -0.00116 -0.00122 2.08699 A81 2.08615 0.00021 0.00003 0.00100 0.00100 2.08715 A82 2.08403 -0.00010 0.00006 -0.00504 -0.00500 2.07903 A83 2.12963 0.00024 -0.00003 0.00543 0.00538 2.13502 A84 2.06952 -0.00014 -0.00002 -0.00039 -0.00043 2.06908 A85 2.07445 0.00102 -0.00002 0.00929 0.00927 2.08371 A86 2.11739 -0.00128 -0.00004 -0.01184 -0.01188 2.10551 A87 2.08710 0.00027 0.00005 0.00207 0.00212 2.08922 A88 2.09715 -0.00013 -0.00002 -0.00191 -0.00193 2.09522 A89 2.09235 0.00006 -0.00000 0.00128 0.00127 2.09362 A90 2.09368 0.00007 0.00003 0.00063 0.00066 2.09434 A91 2.09695 0.00000 -0.00001 0.00044 0.00043 2.09737 A92 2.08888 0.00003 0.00001 0.00033 0.00034 2.08923 A93 2.09734 -0.00003 0.00000 -0.00077 -0.00077 2.09657 A94 2.09093 0.00006 0.00001 0.00094 0.00095 2.09188 A95 2.09662 -0.00007 -0.00001 -0.00106 -0.00108 2.09554 A96 2.09563 0.00001 -0.00000 0.00011 0.00011 2.09573 A97 2.09830 -0.00018 -0.00000 -0.00099 -0.00099 2.09731 A98 2.09772 0.00003 0.00001 0.00021 0.00022 2.09794 A99 2.08717 0.00016 -0.00001 0.00078 0.00077 2.08794 A100 2.09576 -0.00002 -0.00003 -0.00056 -0.00059 2.09517 A101 2.09934 -0.00018 -0.00001 -0.00449 -0.00451 2.09483 A102 2.08801 0.00020 0.00004 0.00505 0.00509 2.09310 D1 -1.03984 0.00000 0.00007 0.01281 0.01287 -1.02697 D2 1.05390 -0.00001 0.00007 0.01314 0.01321 1.06710 D3 -3.11926 -0.00001 0.00005 0.01169 0.01174 -3.10752 D4 1.07368 0.00007 0.00002 0.01302 0.01305 1.08674 D5 -3.11576 0.00005 0.00003 0.01336 0.01339 -3.10237 D6 -1.00573 0.00005 0.00001 0.01191 0.01192 -0.99381 D7 3.10829 -0.00004 -0.00005 0.00987 0.00983 3.11811 D8 -1.08116 -0.00005 -0.00004 0.01021 0.01016 -1.07100 D9 1.02887 -0.00005 -0.00006 0.00876 0.00869 1.03756 D10 3.10164 0.00002 -0.00003 -0.01522 -0.01524 3.08640 D11 -1.07064 -0.00004 -0.00001 -0.01461 -0.01462 -1.08526 D12 1.02307 -0.00006 -0.00001 -0.01567 -0.01568 1.00739 D13 0.98781 0.00004 -0.00002 -0.01169 -0.01171 0.97610 D14 3.09872 -0.00002 -0.00001 -0.01108 -0.01109 3.08763 D15 -1.09076 -0.00004 -0.00001 -0.01214 -0.01215 -1.10291 D16 -1.04571 0.00021 -0.00001 -0.01275 -0.01277 -1.05848 D17 1.06520 0.00015 0.00000 -0.01215 -0.01215 1.05305 D18 -3.12428 0.00013 0.00000 -0.01321 -0.01321 -3.13749 D19 3.13331 0.00006 -0.00001 0.01298 0.01298 -3.13690 D20 -1.06260 0.00006 0.00001 0.01471 0.01472 -1.04788 D21 1.02387 0.00004 -0.00000 0.01383 0.01383 1.03770 D22 -1.02584 0.00003 -0.00004 0.01063 0.01059 -1.01525 D23 1.06144 0.00003 -0.00002 0.01236 0.01234 1.07378 D24 -3.13528 0.00001 -0.00003 0.01148 0.01145 -3.12383 D25 1.05280 -0.00007 0.00006 0.01396 0.01402 1.06683 D26 3.14008 -0.00006 0.00008 0.01569 0.01577 -3.12734 D27 -1.05664 -0.00009 0.00007 0.01481 0.01487 -1.04176 D28 1.05059 0.00025 -0.00003 -0.00599 -0.00602 1.04457 D29 -1.95756 -0.00006 -0.00005 -0.03294 -0.03299 -1.99055 D30 -1.08833 0.00022 -0.00007 -0.00665 -0.00671 -1.09504 D31 2.18671 -0.00009 -0.00008 -0.03360 -0.03368 2.15302 D32 3.12339 0.00022 -0.00006 -0.01030 -0.01036 3.11303 D33 0.11523 -0.00009 -0.00007 -0.03725 -0.03733 0.07791 D34 -3.08290 -0.00044 0.00005 0.01060 0.01065 -3.07225 D35 0.03649 -0.00007 -0.00007 -0.00851 -0.00858 0.02791 D36 -0.07144 -0.00014 0.00007 0.03690 0.03696 -0.03448 D37 3.04794 0.00023 -0.00006 0.01779 0.01774 3.06568 D38 1.40491 0.00025 -0.00013 -0.02950 -0.02963 1.37528 D39 -0.92946 0.00022 -0.00007 -0.02476 -0.02483 -0.95428 D40 -2.89282 0.00037 -0.00012 -0.02849 -0.02863 -2.92145 D41 -1.71614 -0.00009 -0.00001 -0.01180 -0.01181 -1.72795 D42 2.23268 -0.00012 0.00004 -0.00706 -0.00700 2.22567 D43 0.26931 0.00003 -0.00000 -0.01079 -0.01081 0.25851 D44 0.07561 0.00021 -0.00002 -0.02307 -0.02309 0.05253 D45 3.13795 0.00025 -0.00003 -0.02670 -0.02674 3.11121 D46 2.43938 -0.00003 -0.00005 -0.01832 -0.01838 2.42100 D47 -0.78147 0.00001 -0.00006 -0.02196 -0.02203 -0.80350 D48 -1.85872 -0.00001 -0.00006 -0.02829 -0.02835 -1.88707 D49 1.20361 0.00002 -0.00008 -0.03192 -0.03200 1.17162 D50 -1.84953 0.00054 -0.00003 -0.01048 -0.01054 -1.86007 D51 1.34448 0.00035 -0.00014 -0.02921 -0.02933 1.31515 D52 2.09456 0.00012 0.00007 -0.01100 -0.01093 2.08363 D53 -0.99462 -0.00006 -0.00004 -0.02973 -0.02972 -1.02433 D54 0.08690 0.00027 0.00007 -0.00197 -0.00194 0.08496 D55 -3.00228 0.00008 -0.00004 -0.02070 -0.02073 -3.02301 D56 3.07933 -0.00005 -0.00004 -0.00667 -0.00672 3.07261 D57 -0.06515 -0.00005 -0.00001 0.00059 0.00058 -0.06457 D58 0.01642 -0.00006 -0.00002 -0.00280 -0.00282 0.01361 D59 -3.12805 -0.00005 0.00001 0.00446 0.00448 -3.12358 D60 -3.08585 0.00004 0.00003 0.00716 0.00719 -3.07866 D61 0.05279 0.00012 0.00004 0.01062 0.01064 0.06343 D62 -0.02050 0.00007 0.00002 0.00394 0.00396 -0.01654 D63 3.11813 0.00016 0.00002 0.00739 0.00741 3.12555 D64 -0.00180 -0.00000 0.00001 0.00044 0.00045 -0.00135 D65 3.13579 0.00001 0.00002 0.00233 0.00235 3.13814 D66 -3.14055 -0.00001 -0.00002 -0.00671 -0.00673 3.13590 D67 -0.00296 0.00001 -0.00002 -0.00481 -0.00483 -0.00780 D68 -0.00908 0.00005 0.00000 0.00082 0.00082 -0.00826 D69 3.13584 0.00003 0.00001 0.00176 0.00176 3.13760 D70 3.13654 0.00003 -0.00001 -0.00108 -0.00109 3.13545 D71 -0.00172 0.00001 -0.00000 -0.00015 -0.00015 -0.00187 D72 0.00504 -0.00003 -0.00000 0.00033 0.00032 0.00536 D73 -3.13179 -0.00005 0.00000 0.00031 0.00031 -3.13148 D74 -3.13988 -0.00001 -0.00000 -0.00061 -0.00061 -3.14050 D75 0.00648 -0.00002 -0.00000 -0.00063 -0.00063 0.00585 D76 0.00996 -0.00003 -0.00001 -0.00276 -0.00277 0.00719 D77 -3.12871 -0.00012 -0.00001 -0.00616 -0.00618 -3.13489 D78 -3.13637 -0.00002 -0.00001 -0.00274 -0.00275 -3.13912 D79 0.00814 -0.00010 -0.00002 -0.00614 -0.00616 0.00198 D80 1.65358 -0.00074 -0.00020 -0.19872 -0.19887 1.45471 D81 -2.47392 -0.00051 -0.00021 -0.20507 -0.20523 -2.67915 D82 -0.48264 -0.00012 -0.00014 -0.20379 -0.20390 -0.68654 D83 -1.54107 -0.00059 -0.00009 -0.17966 -0.17978 -1.72085 D84 0.61462 -0.00037 -0.00010 -0.18601 -0.18615 0.42847 D85 2.60590 0.00003 -0.00003 -0.18473 -0.18481 2.42109 D86 2.99286 -0.00031 -0.00004 -0.00050 -0.00045 2.99241 D87 -0.14832 -0.00008 -0.00003 0.00981 0.00989 -0.13844 D88 -0.09383 -0.00042 -0.00016 -0.01942 -0.01968 -0.11351 D89 3.04818 -0.00019 -0.00015 -0.00911 -0.00935 3.03883 D90 -0.03806 0.00022 -0.00000 0.29426 0.29427 0.25622 D91 3.11919 -0.00001 0.00001 0.25827 0.25827 -2.90573 D92 -2.19602 0.00032 -0.00008 0.30236 0.30229 -1.89373 D93 0.96122 0.00009 -0.00007 0.26637 0.26629 1.22751 D94 2.08139 0.00000 -0.00002 0.30502 0.30500 2.38639 D95 -1.04455 -0.00023 -0.00001 0.26903 0.26900 -0.77555 D96 -3.11807 -0.00043 -0.00001 -0.03804 -0.03811 3.12701 D97 0.03186 -0.00050 -0.00001 -0.03733 -0.03738 -0.00552 D98 0.00766 -0.00018 -0.00002 -0.00159 -0.00160 0.00606 D99 -3.12559 -0.00026 -0.00002 -0.00087 -0.00088 -3.12647 D100 3.11853 0.00041 0.00001 0.03660 0.03654 -3.12812 D101 -0.02281 0.00031 0.00000 0.03629 0.03623 0.01342 D102 -0.00826 0.00021 0.00002 0.00251 0.00254 -0.00572 D103 3.13358 0.00011 0.00001 0.00221 0.00224 3.13582 D104 -0.00176 0.00006 -0.00000 -0.00132 -0.00132 -0.00308 D105 -3.14079 -0.00003 -0.00000 -0.00052 -0.00052 -3.14131 D106 3.13155 0.00014 -0.00000 -0.00200 -0.00202 3.12953 D107 -0.00748 0.00004 -0.00000 -0.00121 -0.00122 -0.00869 D108 -0.00370 0.00004 0.00002 0.00329 0.00332 -0.00039 D109 -3.13664 -0.00015 0.00001 0.00044 0.00046 -3.13618 D110 3.13531 0.00014 0.00002 0.00249 0.00250 3.13781 D111 0.00238 -0.00005 0.00001 -0.00036 -0.00036 0.00202 D112 0.00312 -0.00002 -0.00002 -0.00237 -0.00238 0.00074 D113 -3.13506 -0.00009 -0.00001 -0.00385 -0.00387 -3.13893 D114 3.13606 0.00017 -0.00001 0.00048 0.00047 3.13653 D115 -0.00212 0.00010 -0.00000 -0.00101 -0.00101 -0.00314 D116 0.00291 -0.00011 0.00000 -0.00054 -0.00055 0.00235 D117 -3.13893 -0.00001 0.00001 -0.00023 -0.00025 -3.13918 D118 3.14110 -0.00004 -0.00001 0.00094 0.00093 -3.14116 D119 -0.00074 0.00006 0.00000 0.00124 0.00123 0.00049 D120 1.90886 0.00007 0.00006 -0.04285 -0.04280 1.86606 D121 -1.33206 0.00009 0.00002 -0.04830 -0.04829 -1.38035 D122 -1.23313 -0.00015 0.00005 -0.05280 -0.05274 -1.28587 D123 1.80913 -0.00013 0.00001 -0.05825 -0.05823 1.75090 D124 3.06246 -0.00007 -0.00002 -0.00463 -0.00468 3.05778 D125 -0.07785 -0.00007 -0.00002 -0.00383 -0.00388 -0.08172 D126 0.01844 0.00000 0.00003 0.00155 0.00158 0.02001 D127 -3.12187 -0.00000 0.00002 0.00235 0.00238 -3.11949 D128 -3.04727 -0.00008 0.00003 0.00322 0.00322 -3.04405 D129 0.08058 -0.00002 0.00001 0.00290 0.00289 0.08347 D130 -0.00571 -0.00002 -0.00002 -0.00188 -0.00189 -0.00761 D131 3.12214 0.00004 -0.00004 -0.00219 -0.00222 3.11991 D132 -0.01642 0.00002 -0.00001 0.00019 0.00017 -0.01624 D133 3.13118 0.00000 -0.00001 -0.00001 -0.00001 3.13117 D134 3.12389 0.00002 -0.00001 -0.00061 -0.00063 3.12326 D135 -0.01170 0.00001 -0.00000 -0.00081 -0.00082 -0.01252 D136 0.00157 -0.00001 -0.00001 -0.00159 -0.00159 -0.00002 D137 -3.13615 0.00000 0.00002 0.00198 0.00200 -3.13415 D138 3.13713 0.00000 -0.00001 -0.00138 -0.00140 3.13573 D139 -0.00059 0.00002 0.00001 0.00219 0.00219 0.00160 D140 0.01118 -0.00001 0.00002 0.00127 0.00129 0.01247 D141 -3.13058 -0.00000 0.00002 0.00172 0.00174 -3.12884 D142 -3.13428 -0.00003 -0.00001 -0.00230 -0.00231 -3.13659 D143 0.00715 -0.00002 -0.00000 -0.00185 -0.00186 0.00529 D144 -0.00908 0.00003 -0.00000 0.00046 0.00045 -0.00863 D145 -3.13703 -0.00003 0.00002 0.00085 0.00086 -3.13617 D146 3.13267 0.00002 -0.00001 0.00002 0.00001 3.13268 D147 0.00473 -0.00004 0.00001 0.00041 0.00042 0.00515 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 1.224031 0.001800 NO RMS Displacement 0.186419 0.001200 NO Predicted change in Energy=-5.600370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414814 2.316573 1.652723 2 6 0 -3.890448 2.454764 1.244986 3 1 0 -4.362276 3.246256 1.831050 4 1 0 -3.982968 2.704309 0.188727 5 1 0 -4.431525 1.524858 1.433396 6 6 0 -1.668267 3.639688 1.432100 7 1 0 -0.633846 3.560167 1.773195 8 1 0 -1.670699 3.919685 0.378974 9 1 0 -2.154335 4.433167 2.003780 10 6 0 -2.327938 1.910420 3.130376 11 1 0 -1.288185 1.809142 3.450065 12 1 0 -2.802951 2.670237 3.752566 13 1 0 -2.838376 0.960351 3.307089 14 7 0 -1.765936 1.222018 0.887734 15 6 0 -1.643380 1.144801 -0.445375 16 6 0 -1.005830 -0.147013 -1.033538 17 6 0 -1.973113 -1.335783 -1.094397 18 6 0 -3.311327 -1.233909 -0.717094 19 6 0 -4.176899 -2.315820 -0.864431 20 6 0 -3.717921 -3.516534 -1.393110 21 6 0 -2.385578 -3.624405 -1.783623 22 6 0 -1.525080 -2.542444 -1.638713 23 1 0 -0.493917 -2.644728 -1.954352 24 1 0 -2.014659 -4.550649 -2.206242 25 1 0 -4.390413 -4.358601 -1.504037 26 1 0 -5.212304 -2.214714 -0.561360 27 1 0 -3.696258 -0.309446 -0.307804 28 7 0 0.335130 -0.535975 -0.517918 29 6 0 1.467087 -0.322404 -1.425725 30 6 0 2.068083 1.076368 -1.460101 31 6 0 1.820928 2.055818 -0.505664 32 6 0 2.426979 3.309874 -0.602115 33 6 0 3.288524 3.595013 -1.651631 34 6 0 3.545952 2.616532 -2.612407 35 6 0 2.942546 1.370947 -2.515334 36 1 0 3.150202 0.615038 -3.265835 37 1 0 4.218925 2.826496 -3.435386 38 1 0 3.761873 4.566842 -1.722295 39 1 0 2.221342 4.059756 0.152570 40 1 0 1.161529 1.850743 0.326572 41 1 0 2.253388 -1.030537 -1.172649 42 1 0 1.137743 -0.588921 -2.432105 43 6 0 0.485752 -1.095107 0.712343 44 6 0 1.830574 -1.646380 1.107212 45 6 0 2.608448 -0.954221 2.036593 46 6 0 3.806468 -1.499898 2.486308 47 6 0 4.224100 -2.745667 2.026372 48 6 0 3.440103 -3.445978 1.114317 49 6 0 2.248448 -2.897452 0.650528 50 1 0 1.638746 -3.448138 -0.055485 51 1 0 3.753854 -4.421007 0.761729 52 1 0 5.153898 -3.172065 2.382946 53 1 0 4.410617 -0.953463 3.200370 54 1 0 2.277865 0.007511 2.409184 55 8 0 -0.447346 -1.178604 1.519500 56 1 0 -0.817780 0.146605 -2.065616 57 8 0 -2.035320 2.001396 -1.239686 58 1 0 -1.452895 0.399772 1.400118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1658359 0.1361818 0.1058254 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2933.8492826552 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.03D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 6.84D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998926 -0.033134 -0.002627 -0.032291 Ang= -5.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2164. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1805 805. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 8.56D-14 for 2191 2164. Error on total polarization charges = 0.02405 SCF Done: E(RB3LYP) = -1267.99732070 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000568795 -0.000975195 0.000075894 2 6 -0.000472541 0.000198081 0.000119263 3 1 0.000045157 -0.000081210 -0.000034872 4 1 0.000206305 0.000039510 0.000017070 5 1 0.000041001 -0.000136596 -0.000044248 6 6 0.000027091 0.000210369 -0.000060247 7 1 -0.000287294 0.000175801 -0.000034752 8 1 0.000239108 -0.000296127 -0.000075550 9 1 0.000130583 0.000178298 -0.000073157 10 6 -0.000026372 0.000374747 0.000001860 11 1 0.000016825 0.000052405 -0.000071540 12 1 -0.000005329 0.000079269 -0.000106350 13 1 0.000047901 0.000060219 0.000110618 14 7 -0.000924303 0.000003917 -0.000837940 15 6 -0.000858278 -0.000178275 0.000573899 16 6 -0.000444772 -0.001475247 -0.000360748 17 6 0.000319690 0.000526955 0.000455289 18 6 -0.000251766 0.000521010 0.000321995 19 6 0.000065633 -0.000149196 -0.000005852 20 6 0.000105646 0.000108957 0.000072341 21 6 0.000195903 -0.000029819 -0.000166505 22 6 -0.000409618 -0.000432185 -0.000264181 23 1 -0.000011065 0.000079061 0.000013898 24 1 0.000006031 -0.000052611 0.000018109 25 1 -0.000010285 0.000031086 0.000012327 26 1 -0.000010293 -0.000039596 -0.000056802 27 1 0.000119944 -0.000159650 -0.000204256 28 7 0.003469396 0.000034031 0.000057059 29 6 -0.000454150 0.001747634 -0.001541257 30 6 -0.003691089 0.001986195 0.000709627 31 6 0.000766458 -0.000244725 -0.000693872 32 6 0.000415555 -0.001772386 0.000061136 33 6 -0.000902093 0.000763269 -0.000558243 34 6 0.001010258 0.000278025 -0.000699741 35 6 0.000307724 -0.001273313 0.001143455 36 1 0.000092805 0.000030380 0.000452852 37 1 -0.000013090 -0.000007079 0.000054800 38 1 -0.000045044 0.000133845 0.000330519 39 1 0.000003799 0.000102315 0.000045759 40 1 0.000164393 -0.000586453 0.001123132 41 1 0.000450832 -0.000778155 -0.000076630 42 1 0.000305019 0.000150818 -0.000246582 43 6 -0.000500798 -0.000475752 0.000861750 44 6 0.000950226 -0.000685179 -0.000274658 45 6 -0.000634377 0.000057745 0.000047606 46 6 0.000004462 0.000059140 -0.000040700 47 6 0.000253276 -0.000150093 -0.000139810 48 6 -0.000307179 0.000155621 0.000341733 49 6 0.000322907 -0.000238679 0.000055419 50 1 -0.000353913 0.000173967 -0.000155553 51 1 0.000015956 0.000034765 -0.000074870 52 1 -0.000020128 0.000057886 0.000001140 53 1 0.000009514 -0.000006667 0.000020499 54 1 0.000163439 0.000089096 -0.000049333 55 8 -0.000842811 0.001016414 0.000268424 56 1 0.000504042 -0.000183273 0.000015294 57 8 0.000053962 0.000461388 -0.000352149 58 1 0.000076955 0.000435242 -0.000082369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691089 RMS 0.000611073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003715689 RMS 0.000597485 Search for a local minimum. Step number 51 out of a maximum of 319 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 50 51 DE= -5.13D-04 DEPred=-5.60D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 4.8987D-01 2.5858D+00 Trust test= 9.17D-01 RLast= 8.62D-01 DXMaxT set to 4.90D-01 ITU= 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 ITU= 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00097 0.00194 0.00277 0.00357 Eigenvalues --- 0.00398 0.00493 0.00640 0.00857 0.01123 Eigenvalues --- 0.01391 0.01659 0.01813 0.01979 0.02007 Eigenvalues --- 0.02148 0.02175 0.02242 0.02258 0.02271 Eigenvalues --- 0.02274 0.02285 0.02291 0.02293 0.02295 Eigenvalues --- 0.02297 0.02299 0.02300 0.02303 0.02304 Eigenvalues --- 0.02305 0.02309 0.02312 0.02313 0.02316 Eigenvalues --- 0.02343 0.02352 0.02559 0.02654 0.03166 Eigenvalues --- 0.04419 0.04685 0.04905 0.05366 0.05491 Eigenvalues --- 0.05524 0.05528 0.05600 0.05682 0.05695 Eigenvalues --- 0.05723 0.06035 0.06166 0.06546 0.06848 Eigenvalues --- 0.07084 0.08738 0.11138 0.13054 0.15062 Eigenvalues --- 0.15321 0.15408 0.15735 0.15804 0.15850 Eigenvalues --- 0.15944 0.15970 0.15992 0.15995 0.15998 Eigenvalues --- 0.15998 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16017 0.16024 Eigenvalues --- 0.16048 0.16077 0.16144 0.16184 0.16367 Eigenvalues --- 0.16551 0.17369 0.21556 0.21982 0.21989 Eigenvalues --- 0.22010 0.22035 0.22124 0.22222 0.22459 Eigenvalues --- 0.23193 0.23297 0.23670 0.23789 0.24683 Eigenvalues --- 0.25180 0.25506 0.26208 0.27360 0.27831 Eigenvalues --- 0.29324 0.29417 0.29783 0.30153 0.31583 Eigenvalues --- 0.32279 0.32477 0.33808 0.34083 0.34419 Eigenvalues --- 0.34718 0.34996 0.35058 0.35072 0.35105 Eigenvalues --- 0.35182 0.35197 0.35249 0.35285 0.35432 Eigenvalues --- 0.35829 0.35898 0.35925 0.35960 0.35965 Eigenvalues --- 0.35973 0.35988 0.36003 0.36008 0.36012 Eigenvalues --- 0.36013 0.36039 0.36088 0.36231 0.36275 Eigenvalues --- 0.36981 0.40580 0.42543 0.43071 0.43421 Eigenvalues --- 0.43584 0.43665 0.43812 0.44549 0.44980 Eigenvalues --- 0.45854 0.47352 0.47764 0.47935 0.48053 Eigenvalues --- 0.48097 0.48227 0.48432 0.48502 0.48583 Eigenvalues --- 0.49257 0.51730 0.52953 0.57612 0.64378 Eigenvalues --- 0.87205 0.94316 0.97719 Eigenvalue 1 is 4.46D-07 Eigenvector: D95 D93 D91 D94 D92 1 -0.34639 -0.34290 -0.32595 -0.29343 -0.28994 D90 D85 D82 D84 D81 1 -0.27299 0.20187 0.20121 0.19349 0.19283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 RFO step: Lambda=-1.26072492D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.18613637 RMS(Int)= 0.05872378 Iteration 2 RMS(Cart)= 0.14830186 RMS(Int)= 0.02536861 Iteration 3 RMS(Cart)= 0.09358932 RMS(Int)= 0.00457301 Iteration 4 RMS(Cart)= 0.00778397 RMS(Int)= 0.00034932 Iteration 5 RMS(Cart)= 0.00004528 RMS(Int)= 0.00034854 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90480 0.00008 0.00321 0.00184 0.00505 2.90985 R2 2.90098 0.00032 -0.00204 0.00002 -0.00202 2.89896 R3 2.90057 -0.00039 0.00036 -0.00211 -0.00176 2.89881 R4 2.80566 0.00038 -0.00301 -0.00071 -0.00371 2.80194 R5 2.06366 0.00003 0.00009 0.00053 0.00063 2.06428 R6 2.05843 -0.00007 -0.00044 0.00030 -0.00014 2.05829 R7 2.06403 0.00009 -0.00023 0.00031 0.00008 2.06411 R8 2.06378 0.00000 0.00066 -0.00076 -0.00010 2.06369 R9 2.05926 -0.00038 0.00186 -0.00053 0.00133 2.06059 R10 2.06378 0.00007 0.00067 0.00157 0.00224 2.06602 R11 2.06452 0.00008 0.00006 0.00067 0.00073 2.06524 R12 2.06152 -0.00006 0.00039 0.00018 0.00057 2.06208 R13 2.06526 -0.00006 0.00043 0.00029 0.00072 2.06598 R14 2.53404 -0.00025 -0.00022 -0.00075 -0.00097 2.53307 R15 1.92402 -0.00028 0.00331 0.00118 0.00449 1.92851 R16 2.94044 -0.00132 -0.00098 -0.00641 -0.00738 2.93306 R17 2.32851 0.00011 0.00029 0.00035 0.00064 2.32915 R18 2.89844 -0.00030 0.00363 -0.00204 0.00158 2.90003 R19 2.81267 -0.00096 0.00673 0.00219 0.00893 2.82160 R20 2.05864 -0.00040 0.00108 -0.00162 -0.00054 2.05810 R21 2.63449 -0.00009 -0.00174 -0.00060 -0.00234 2.63215 R22 2.64092 0.00040 0.00166 0.00140 0.00306 2.64398 R23 2.63307 -0.00005 0.00166 0.00086 0.00252 2.63559 R24 2.04433 -0.00002 -0.00010 0.00062 0.00052 2.04485 R25 2.62657 -0.00009 -0.00076 -0.00015 -0.00092 2.62565 R26 2.04766 -0.00003 0.00014 0.00016 0.00031 2.04797 R27 2.63159 0.00005 0.00227 0.00202 0.00429 2.63588 R28 2.04722 -0.00001 0.00013 0.00011 0.00023 2.04745 R29 2.62672 -0.00013 -0.00216 -0.00171 -0.00386 2.62285 R30 2.04764 -0.00001 -0.00006 0.00010 0.00004 2.04768 R31 2.04701 0.00003 -0.00032 -0.00048 -0.00080 2.04621 R32 2.77156 0.00088 -0.01016 0.01798 0.00782 2.77938 R33 2.56951 -0.00082 0.00043 -0.00259 -0.00216 2.56735 R34 2.87769 -0.00181 0.00702 -0.00954 -0.00252 2.87517 R35 2.05604 0.00017 0.00266 0.00548 0.00815 2.06419 R36 2.06344 -0.00032 0.00172 -0.00338 -0.00167 2.06177 R37 2.62621 0.00083 -0.00097 0.01179 0.01114 2.63735 R38 2.64897 -0.00157 0.00624 -0.00981 -0.00327 2.64570 R39 2.63836 -0.00075 0.00153 -0.00873 -0.00720 2.63115 R40 2.04360 0.00091 -0.00073 0.00342 0.00270 2.04629 R41 2.62192 0.00111 -0.00357 0.00858 0.00469 2.62661 R42 2.04768 0.00001 0.00012 -0.00012 0.00001 2.04769 R43 2.63668 -0.00027 0.00152 -0.00673 -0.00551 2.63117 R44 2.04711 0.00004 -0.00002 0.00056 0.00054 2.04765 R45 2.62189 0.00071 -0.00226 0.00795 0.00569 2.62758 R46 2.04778 -0.00002 0.00009 -0.00003 0.00006 2.04784 R47 2.05083 -0.00018 0.00067 -0.00123 -0.00056 2.05027 R48 2.84614 0.00027 -0.00019 -0.00383 -0.00402 2.84212 R49 2.33681 -0.00098 0.00232 0.00322 0.00555 2.34235 R50 2.63745 -0.00027 -0.00262 -0.00184 -0.00446 2.63299 R51 2.63775 0.00015 0.00197 0.00260 0.00457 2.64232 R52 2.62887 0.00000 0.00152 -0.00023 0.00128 2.63015 R53 2.04670 0.00014 -0.00035 0.00007 -0.00028 2.04642 R54 2.63066 -0.00009 -0.00019 0.00062 0.00042 2.63108 R55 2.04708 -0.00001 0.00001 0.00005 0.00006 2.04715 R56 2.63000 0.00018 0.00079 0.00146 0.00224 2.63224 R57 2.04709 -0.00001 0.00032 0.00038 0.00070 2.04779 R58 2.62938 -0.00013 -0.00095 -0.00176 -0.00272 2.62667 R59 2.04705 0.00001 -0.00006 0.00007 0.00002 2.04707 R60 2.04706 0.00019 -0.00222 -0.00282 -0.00504 2.04202 A1 1.92969 0.00016 -0.00310 -0.00143 -0.00452 1.92517 A2 1.91079 0.00005 -0.00697 -0.00153 -0.00849 1.90230 A3 1.92747 0.00014 0.00294 -0.00142 0.00149 1.92896 A4 1.91654 -0.00012 0.00554 0.00210 0.00762 1.92416 A5 1.92711 -0.00029 0.00489 0.00316 0.00806 1.93516 A6 1.85065 0.00006 -0.00332 -0.00086 -0.00423 1.84642 A7 1.91513 -0.00009 0.00252 -0.00003 0.00249 1.91762 A8 1.93837 0.00007 -0.00095 0.00037 -0.00058 1.93778 A9 1.93185 -0.00007 0.00081 -0.00088 -0.00008 1.93178 A10 1.89406 -0.00001 -0.00029 -0.00110 -0.00139 1.89267 A11 1.88646 0.00000 0.00014 0.00030 0.00043 1.88689 A12 1.89678 0.00011 -0.00225 0.00136 -0.00090 1.89588 A13 1.93155 -0.00005 0.00454 0.00183 0.00637 1.93792 A14 1.93827 -0.00006 -0.00287 -0.00316 -0.00602 1.93225 A15 1.91191 0.00036 -0.00335 0.00478 0.00142 1.91333 A16 1.89934 -0.00008 0.00008 -0.00309 -0.00300 1.89634 A17 1.88702 -0.00004 0.00015 0.00002 0.00016 1.88717 A18 1.89464 -0.00013 0.00150 -0.00039 0.00111 1.89575 A19 1.93917 -0.00004 0.00182 0.00104 0.00285 1.94203 A20 1.91784 0.00000 -0.00018 -0.00117 -0.00135 1.91648 A21 1.93827 -0.00004 -0.00209 -0.00215 -0.00425 1.93402 A22 1.88818 -0.00002 0.00197 0.00080 0.00277 1.89095 A23 1.89294 0.00008 -0.00120 0.00111 -0.00008 1.89286 A24 1.88588 0.00003 -0.00027 0.00045 0.00017 1.88605 A25 2.20761 0.00094 -0.00373 0.00176 -0.00273 2.20488 A26 2.06060 -0.00033 0.00449 -0.00007 0.00365 2.06425 A27 2.01053 -0.00056 0.00430 -0.00064 0.00289 2.01342 A28 2.04996 -0.00208 0.00900 -0.00468 0.00397 2.05393 A29 2.17944 0.00125 -0.00600 -0.00034 -0.00669 2.17275 A30 2.05308 0.00087 -0.00400 0.00485 0.00048 2.05356 A31 1.98237 0.00112 0.00229 -0.00555 -0.00314 1.97923 A32 2.04334 -0.00293 0.01953 -0.00444 0.01505 2.05839 A33 1.77734 0.00010 0.00977 0.00588 0.01562 1.79296 A34 1.95992 0.00150 -0.02137 0.00571 -0.01570 1.94422 A35 1.85477 -0.00033 -0.00386 -0.00111 -0.00511 1.84966 A36 1.81637 0.00055 -0.00588 0.00047 -0.00574 1.81064 A37 2.13884 -0.00053 0.01136 -0.00175 0.00960 2.14845 A38 2.07428 0.00051 -0.01199 0.00084 -0.01115 2.06313 A39 2.06717 0.00002 0.00013 0.00156 0.00168 2.06886 A40 2.10708 0.00006 -0.00203 -0.00139 -0.00345 2.10363 A41 2.10179 -0.00009 0.00119 -0.00065 0.00051 2.10230 A42 2.07431 0.00003 0.00083 0.00205 0.00285 2.07715 A43 2.10118 -0.00007 0.00169 -0.00018 0.00151 2.10268 A44 2.08469 0.00007 -0.00222 -0.00016 -0.00239 2.08230 A45 2.09732 0.00000 0.00053 0.00035 0.00088 2.09820 A46 2.08233 0.00011 0.00038 0.00147 0.00185 2.08418 A47 2.10069 -0.00005 0.00038 -0.00030 0.00008 2.10076 A48 2.10016 -0.00006 -0.00077 -0.00116 -0.00193 2.09823 A49 2.09758 0.00003 -0.00273 -0.00156 -0.00430 2.09328 A50 2.09797 -0.00006 0.00073 -0.00014 0.00059 2.09856 A51 2.08762 0.00003 0.00199 0.00170 0.00369 2.09132 A52 2.11090 -0.00015 0.00266 0.00019 0.00282 2.11373 A53 2.09463 0.00004 -0.00639 -0.00444 -0.01085 2.08378 A54 2.07765 0.00011 0.00374 0.00424 0.00795 2.08560 A55 2.02959 0.00011 -0.03307 -0.02127 -0.05453 1.97506 A56 2.11847 -0.00237 0.02080 -0.00228 0.01834 2.13681 A57 2.13462 0.00227 0.01372 0.02309 0.03664 2.17125 A58 2.04017 -0.00372 0.00244 -0.01818 -0.01578 2.02439 A59 1.89550 0.00044 -0.01069 0.00509 -0.00564 1.88986 A60 1.87774 0.00140 0.01737 0.00313 0.02047 1.89821 A61 1.89428 0.00174 -0.00421 0.01089 0.00659 1.90087 A62 1.89909 0.00056 -0.00419 -0.00559 -0.00975 1.88935 A63 1.84783 -0.00015 -0.00081 0.00689 0.00609 1.85392 A64 2.16721 -0.00343 0.00746 -0.03578 -0.03102 2.13619 A65 2.04454 0.00280 -0.00567 0.03406 0.02519 2.06973 A66 2.07126 0.00062 -0.00192 0.00087 -0.00252 2.06874 A67 2.10412 -0.00007 0.00063 0.00148 0.00279 2.10691 A68 2.09823 -0.00002 0.00352 0.00125 0.00441 2.10264 A69 2.08080 0.00009 -0.00416 -0.00265 -0.00717 2.07363 A70 2.10180 -0.00039 0.00036 -0.00365 -0.00323 2.09857 A71 2.08416 0.00028 -0.00254 0.00373 0.00115 2.08531 A72 2.09723 0.00011 0.00217 -0.00006 0.00208 2.09931 A73 2.08440 0.00010 0.00106 0.00265 0.00338 2.08778 A74 2.10022 -0.00004 -0.00024 -0.00152 -0.00170 2.09852 A75 2.09855 -0.00006 -0.00079 -0.00105 -0.00178 2.09677 A76 2.09574 0.00005 -0.00054 0.00017 -0.00033 2.09541 A77 2.09631 -0.00001 -0.00117 -0.00047 -0.00169 2.09462 A78 2.09113 -0.00004 0.00171 0.00031 0.00197 2.09310 A79 2.10904 -0.00031 0.00045 -0.00142 -0.00030 2.10874 A80 2.08699 0.00008 -0.00244 -0.00211 -0.00489 2.08210 A81 2.08715 0.00022 0.00199 0.00352 0.00516 2.09231 A82 2.07903 0.00137 -0.01000 0.00485 -0.00529 2.07374 A83 2.13502 -0.00169 0.01077 -0.00776 0.00287 2.13789 A84 2.06908 0.00032 -0.00086 0.00285 0.00185 2.07093 A85 2.08371 0.00024 0.01853 0.00700 0.02546 2.10917 A86 2.10551 -0.00013 -0.02376 -0.00689 -0.03066 2.07485 A87 2.08922 -0.00009 0.00423 -0.00033 0.00389 2.09310 A88 2.09522 0.00014 -0.00387 -0.00010 -0.00396 2.09126 A89 2.09362 0.00005 0.00255 -0.00017 0.00237 2.09599 A90 2.09434 -0.00019 0.00132 0.00027 0.00158 2.09592 A91 2.09737 -0.00000 0.00085 0.00018 0.00103 2.09840 A92 2.08923 -0.00002 0.00068 0.00029 0.00097 2.09020 A93 2.09657 0.00002 -0.00153 -0.00047 -0.00200 2.09457 A94 2.09188 -0.00008 0.00190 0.00069 0.00257 2.09445 A95 2.09554 0.00005 -0.00215 -0.00061 -0.00277 2.09277 A96 2.09573 0.00003 0.00022 -0.00008 0.00013 2.09586 A97 2.09731 0.00001 -0.00199 -0.00179 -0.00377 2.09354 A98 2.09794 -0.00008 0.00044 -0.00100 -0.00056 2.09738 A99 2.08794 0.00007 0.00154 0.00278 0.00432 2.09226 A100 2.09517 0.00003 -0.00117 0.00138 0.00021 2.09538 A101 2.09483 0.00026 -0.00901 -0.00096 -0.00999 2.08484 A102 2.09310 -0.00029 0.01018 -0.00030 0.00986 2.10295 D1 -1.02697 -0.00011 0.02574 -0.00581 0.01991 -1.00706 D2 1.06710 -0.00014 0.02642 -0.00697 0.01943 1.08653 D3 -3.10752 -0.00001 0.02348 -0.00561 0.01785 -3.08967 D4 1.08674 -0.00013 0.02610 -0.00511 0.02102 1.10776 D5 -3.10237 -0.00016 0.02678 -0.00627 0.02054 -3.08184 D6 -0.99381 -0.00003 0.02384 -0.00490 0.01896 -0.97485 D7 3.11811 0.00005 0.01965 -0.00787 0.01177 3.12989 D8 -1.07100 0.00002 0.02033 -0.00903 0.01129 -1.05971 D9 1.03756 0.00015 0.01739 -0.00767 0.00971 1.04727 D10 3.08640 0.00021 -0.03048 0.02459 -0.00588 3.08051 D11 -1.08526 0.00003 -0.02924 0.01981 -0.00944 -1.09470 D12 1.00739 0.00005 -0.03137 0.02043 -0.01094 0.99645 D13 0.97610 0.00012 -0.02342 0.02605 0.00267 0.97877 D14 3.08763 -0.00006 -0.02217 0.02126 -0.00089 3.08675 D15 -1.10291 -0.00003 -0.02430 0.02188 -0.00239 -1.10530 D16 -1.05848 0.00029 -0.02554 0.02398 -0.00158 -1.06006 D17 1.05305 0.00011 -0.02430 0.01920 -0.00513 1.04792 D18 -3.13749 0.00014 -0.02642 0.01982 -0.00663 3.13906 D19 -3.13690 0.00001 0.02595 -0.00812 0.01786 -3.11904 D20 -1.04788 -0.00004 0.02944 -0.00722 0.02225 -1.02563 D21 1.03770 -0.00003 0.02766 -0.00877 0.01892 1.05662 D22 -1.01525 0.00016 0.02119 -0.00954 0.01164 -1.00360 D23 1.07378 0.00011 0.02468 -0.00864 0.01603 1.08981 D24 -3.12383 0.00012 0.02290 -0.01019 0.01270 -3.11113 D25 1.06683 -0.00021 0.02804 -0.00516 0.02286 1.08969 D26 -3.12734 -0.00026 0.03153 -0.00426 0.02725 -3.10009 D27 -1.04176 -0.00026 0.02975 -0.00581 0.02392 -1.01784 D28 1.04457 0.00043 -0.01204 0.03434 0.02233 1.06690 D29 -1.99055 -0.00015 -0.06598 0.02184 -0.04413 -2.03468 D30 -1.09504 0.00033 -0.01343 0.03496 0.02152 -1.07352 D31 2.15302 -0.00025 -0.06737 0.02247 -0.04494 2.10808 D32 3.11303 0.00059 -0.02071 0.03127 0.01058 3.12361 D33 0.07791 0.00001 -0.07465 0.01877 -0.05588 0.02202 D34 -3.07225 -0.00103 0.02130 -0.00275 0.01848 -3.05377 D35 0.02791 0.00010 -0.01715 -0.00757 -0.02464 0.00327 D36 -0.03448 -0.00046 0.07393 0.00946 0.08331 0.04883 D37 3.06568 0.00068 0.03548 0.00464 0.04019 3.10587 D38 1.37528 0.00107 -0.05926 0.04025 -0.01903 1.35625 D39 -0.95428 0.00066 -0.04965 0.04235 -0.00726 -0.96154 D40 -2.92145 0.00122 -0.05726 0.03997 -0.01744 -2.93889 D41 -1.72795 0.00000 -0.02361 0.04483 0.02128 -1.70667 D42 2.22567 -0.00041 -0.01401 0.04692 0.03305 2.25872 D43 0.25851 0.00015 -0.02161 0.04454 0.02287 0.28137 D44 0.05253 0.00077 -0.04618 -0.00450 -0.05071 0.00182 D45 3.11121 0.00089 -0.05348 0.00478 -0.04874 3.06247 D46 2.42100 -0.00091 -0.03676 -0.01094 -0.04770 2.37331 D47 -0.80350 -0.00079 -0.04406 -0.00166 -0.04572 -0.84922 D48 -1.88707 0.00030 -0.05669 -0.00820 -0.06485 -1.95192 D49 1.17162 0.00042 -0.06399 0.00108 -0.06288 1.10874 D50 -1.86007 0.00100 -0.02109 0.02344 0.00207 -1.85801 D51 1.31515 0.00079 -0.05866 0.03815 -0.02029 1.29487 D52 2.08363 0.00072 -0.02186 0.03042 0.00842 2.09205 D53 -1.02433 0.00052 -0.05944 0.04514 -0.01393 -1.03827 D54 0.08496 0.00010 -0.00388 0.02882 0.02460 0.10955 D55 -3.02301 -0.00010 -0.04146 0.04354 0.00225 -3.02076 D56 3.07261 0.00018 -0.01344 0.00381 -0.00965 3.06297 D57 -0.06457 -0.00003 0.00115 0.00029 0.00142 -0.06315 D58 0.01361 0.00003 -0.00564 -0.00541 -0.01105 0.00256 D59 -3.12358 -0.00018 0.00895 -0.00893 0.00002 -3.12355 D60 -3.07866 -0.00012 0.01437 -0.00353 0.01087 -3.06779 D61 0.06343 -0.00010 0.02128 0.00270 0.02392 0.08735 D62 -0.01654 -0.00003 0.00792 0.00522 0.01317 -0.00337 D63 3.12555 -0.00001 0.01483 0.01145 0.02622 -3.13141 D64 -0.00135 -0.00005 0.00090 0.00060 0.00150 0.00015 D65 3.13814 -0.00008 0.00470 0.00037 0.00507 -3.13998 D66 3.13590 0.00016 -0.01347 0.00405 -0.00941 3.12648 D67 -0.00780 0.00012 -0.00967 0.00383 -0.00585 -0.01364 D68 -0.00826 0.00006 0.00164 0.00450 0.00615 -0.00211 D69 3.13760 0.00001 0.00352 0.00257 0.00609 -3.13949 D70 3.13545 0.00009 -0.00218 0.00473 0.00255 3.13800 D71 -0.00187 0.00005 -0.00030 0.00280 0.00250 0.00062 D72 0.00536 -0.00005 0.00065 -0.00468 -0.00405 0.00131 D73 -3.13148 -0.00004 0.00061 -0.00207 -0.00148 -3.13296 D74 -3.14050 -0.00001 -0.00123 -0.00276 -0.00399 3.13870 D75 0.00585 0.00001 -0.00126 -0.00014 -0.00142 0.00443 D76 0.00719 0.00004 -0.00554 -0.00022 -0.00574 0.00145 D77 -3.13489 0.00002 -0.01236 -0.00639 -0.01881 3.12948 D78 -3.13912 0.00002 -0.00551 -0.00282 -0.00831 3.13575 D79 0.00198 0.00000 -0.01233 -0.00899 -0.02138 -0.01940 D80 1.45471 -0.00063 -0.39774 0.01608 -0.38156 1.07315 D81 -2.67915 -0.00065 -0.41046 0.02154 -0.38872 -3.06787 D82 -0.68654 0.00011 -0.40780 0.03371 -0.37389 -1.06043 D83 -1.72085 -0.00052 -0.35957 0.00067 -0.35913 -2.07998 D84 0.42847 -0.00054 -0.37229 0.00613 -0.36629 0.06218 D85 2.42109 0.00022 -0.36963 0.01831 -0.35146 2.06963 D86 2.99241 0.00025 -0.00090 -0.04359 -0.04394 2.94847 D87 -0.13844 0.00040 0.01978 -0.03658 -0.01621 -0.15465 D88 -0.11351 0.00008 -0.03937 -0.02709 -0.06705 -0.18056 D89 3.03883 0.00023 -0.01869 -0.02007 -0.03932 2.99951 D90 0.25622 0.00007 0.58855 0.03728 0.62572 0.88194 D91 -2.90573 -0.00007 0.51654 -0.01256 0.50402 -2.40171 D92 -1.89373 0.00076 0.60458 0.03479 0.63931 -1.25442 D93 1.22751 0.00062 0.53258 -0.01505 0.51760 1.74511 D94 2.38639 -0.00029 0.61000 0.02384 0.63381 3.02020 D95 -0.77555 -0.00043 0.53800 -0.02600 0.51210 -0.26345 D96 3.12701 -0.00034 -0.07621 -0.07090 -0.14541 2.98160 D97 -0.00552 -0.00061 -0.07476 -0.08159 -0.15499 -0.16051 D98 0.00606 -0.00022 -0.00321 -0.02070 -0.02407 -0.01801 D99 -3.12647 -0.00049 -0.00176 -0.03140 -0.03365 3.12307 D100 -3.12812 0.00050 0.07307 0.07035 0.14508 -2.98304 D101 0.01342 0.00042 0.07246 0.06193 0.13577 0.14919 D102 -0.00572 0.00031 0.00508 0.02288 0.02778 0.02206 D103 3.13582 0.00023 0.00447 0.01446 0.01847 -3.12890 D104 -0.00308 0.00006 -0.00265 0.00706 0.00473 0.00165 D105 -3.14131 -0.00011 -0.00104 0.00041 -0.00060 3.14127 D106 3.12953 0.00033 -0.00405 0.01767 0.01422 -3.13944 D107 -0.00869 0.00015 -0.00243 0.01102 0.00888 0.00019 D108 -0.00039 0.00002 0.00664 0.00496 0.01146 0.01107 D109 -3.13618 -0.00021 0.00092 -0.01181 -0.01105 3.13596 D110 3.13781 0.00020 0.00501 0.01167 0.01683 -3.12854 D111 0.00202 -0.00004 -0.00071 -0.00511 -0.00567 -0.00365 D112 0.00074 0.00007 -0.00477 -0.00286 -0.00780 -0.00706 D113 -3.13893 -0.00015 -0.00774 -0.01327 -0.02087 3.12339 D114 3.13653 0.00030 0.00095 0.01390 0.01469 -3.13196 D115 -0.00314 0.00009 -0.00203 0.00349 0.00162 -0.00152 D116 0.00235 -0.00024 -0.00111 -0.01122 -0.01207 -0.00971 D117 -3.13918 -0.00016 -0.00050 -0.00281 -0.00271 3.14130 D118 -3.14116 -0.00003 0.00185 -0.00084 0.00099 -3.14016 D119 0.00049 0.00006 0.00246 0.00757 0.01035 0.01084 D120 1.86606 0.00006 -0.08560 0.09478 0.00915 1.87521 D121 -1.38035 0.00021 -0.09658 0.09239 -0.00421 -1.38456 D122 -1.28587 -0.00010 -0.10548 0.08797 -0.01750 -1.30337 D123 1.75090 0.00006 -0.11646 0.08557 -0.03086 1.72005 D124 3.05778 0.00008 -0.00936 -0.00339 -0.01303 3.04475 D125 -0.08172 0.00007 -0.00775 -0.00214 -0.01012 -0.09184 D126 0.02001 -0.00008 0.00315 -0.00061 0.00255 0.02256 D127 -3.11949 -0.00009 0.00476 0.00063 0.00546 -3.11403 D128 -3.04405 -0.00015 0.00643 0.00069 0.00687 -3.03718 D129 0.08347 0.00003 0.00577 0.00975 0.01527 0.09874 D130 -0.00761 0.00002 -0.00379 -0.00128 -0.00504 -0.01265 D131 3.11991 0.00021 -0.00445 0.00779 0.00335 3.12327 D132 -0.01624 0.00005 0.00035 0.00116 0.00146 -0.01478 D133 3.13117 0.00002 -0.00003 0.00142 0.00139 3.13255 D134 3.12326 0.00006 -0.00126 -0.00009 -0.00145 3.12181 D135 -0.01252 0.00003 -0.00164 0.00017 -0.00152 -0.01404 D136 -0.00002 0.00004 -0.00318 0.00018 -0.00298 -0.00300 D137 -3.13415 -0.00006 0.00400 0.00062 0.00463 -3.12953 D138 3.13573 0.00006 -0.00280 -0.00008 -0.00290 3.13283 D139 0.00160 -0.00004 0.00438 0.00036 0.00471 0.00631 D140 0.01247 -0.00009 0.00258 -0.00209 0.00050 0.01297 D141 -3.12884 -0.00010 0.00347 -0.00175 0.00167 -3.12717 D142 -3.13659 0.00001 -0.00461 -0.00253 -0.00713 3.13946 D143 0.00529 -0.00000 -0.00372 -0.00220 -0.00596 -0.00067 D144 -0.00863 0.00006 0.00091 0.00264 0.00349 -0.00514 D145 -3.13617 -0.00013 0.00172 -0.00641 -0.00483 -3.14100 D146 3.13268 0.00007 0.00002 0.00230 0.00232 3.13500 D147 0.00515 -0.00011 0.00083 -0.00675 -0.00600 -0.00086 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 2.500783 0.001800 NO RMS Displacement 0.354499 0.001200 NO Predicted change in Energy=-7.929332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022735 0.873245 2.036178 2 6 0 -4.429937 0.462344 1.565008 3 1 0 -5.183640 0.887942 2.231398 4 1 0 -4.623148 0.818722 0.554060 5 1 0 -4.539347 -0.624356 1.578698 6 6 0 -2.902689 2.401848 2.084276 7 1 0 -1.929785 2.706499 2.475724 8 1 0 -3.027859 2.829973 1.089260 9 1 0 -3.676261 2.810489 2.739928 10 6 0 -2.767673 0.276743 3.426228 11 1 0 -1.784727 0.565078 3.807106 12 1 0 -3.525223 0.633035 4.126161 13 1 0 -2.820570 -0.814832 3.396164 14 7 0 -1.986902 0.289502 1.150307 15 6 0 -1.843910 0.518618 -0.162644 16 6 0 -0.760100 -0.292197 -0.922233 17 6 0 -1.185893 -1.732382 -1.237908 18 6 0 -2.425690 -2.255222 -0.877843 19 6 0 -2.794132 -3.541041 -1.272920 20 6 0 -1.929351 -4.319999 -2.031803 21 6 0 -0.686560 -3.804209 -2.399275 22 6 0 -0.323974 -2.523803 -2.004929 23 1 0 0.647047 -2.134727 -2.284587 24 1 0 -0.004989 -4.397071 -2.997717 25 1 0 -2.218186 -5.317926 -2.339392 26 1 0 -3.764202 -3.927555 -0.982984 27 1 0 -3.123169 -1.663900 -0.299246 28 7 0 0.641213 -0.238456 -0.409540 29 6 0 1.533732 0.574717 -1.249404 30 6 0 1.166371 2.045053 -1.383738 31 6 0 0.901058 2.853547 -0.277521 32 6 0 0.755020 4.230680 -0.421762 33 6 0 0.870359 4.819304 -1.675621 34 6 0 1.119793 4.022284 -2.789709 35 6 0 1.260614 2.646627 -2.644433 36 1 0 1.454659 2.028269 -3.514557 37 1 0 1.194088 4.472525 -3.772613 38 1 0 0.751524 5.890394 -1.788603 39 1 0 0.548990 4.839352 0.450728 40 1 0 0.804638 2.419116 0.709667 41 1 0 2.546477 0.498137 -0.847346 42 1 0 1.568802 0.138578 -2.248868 43 6 0 1.031527 -0.894582 0.714251 44 6 0 2.500327 -0.995765 1.021425 45 6 0 3.066965 -0.252408 2.054712 46 6 0 4.402069 -0.447470 2.396179 47 6 0 5.167193 -1.394550 1.720790 48 6 0 4.596020 -2.153324 0.701842 49 6 0 3.266353 -1.953390 0.349652 50 1 0 2.814292 -2.537501 -0.439101 51 1 0 5.185078 -2.900258 0.183614 52 1 0 6.203062 -1.550003 1.998456 53 1 0 4.843930 0.136991 3.194119 54 1 0 2.468963 0.471843 2.593758 55 8 0 0.225432 -1.447888 1.476141 56 1 0 -0.704585 0.221036 -1.881213 57 8 0 -2.568691 1.264620 -0.823937 58 1 0 -1.328513 -0.379042 1.551604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533719 0.1386488 0.1088575 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2927.5654217083 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.11D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.31D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.974460 -0.067189 -0.024504 -0.212866 Ang= -25.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47832147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2064 1001. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3918 1202. Error on total polarization charges = 0.02401 SCF Done: E(RB3LYP) = -1267.99663080 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001015967 -0.002715478 0.001633735 2 6 -0.001210087 0.000764413 -0.000470787 3 1 -0.000070530 -0.000159856 -0.000493881 4 1 0.000184148 0.000140033 0.000101649 5 1 0.000088445 -0.000111490 -0.000050205 6 6 0.000191666 0.001176032 -0.000034391 7 1 -0.000429737 -0.000280813 -0.000312427 8 1 0.000842771 -0.000519834 -0.000037518 9 1 -0.000547290 0.000117080 -0.000492962 10 6 0.000800019 0.000133977 -0.000184543 11 1 0.000076239 0.000098039 0.000153134 12 1 0.000052515 -0.000041423 -0.000541004 13 1 0.000392548 0.000168798 0.000065884 14 7 -0.000999330 0.000220944 -0.004523132 15 6 -0.001445812 -0.000796020 0.003576725 16 6 -0.002281694 -0.007480200 -0.002418341 17 6 0.000178163 0.000760953 0.000536954 18 6 -0.001157493 0.001042848 0.001010076 19 6 0.000574793 -0.000022271 0.000067500 20 6 -0.000438818 0.000462415 -0.000709783 21 6 0.000433286 -0.001065572 0.001459779 22 6 0.001537851 -0.000183521 -0.000827060 23 1 -0.001524369 0.000473033 0.000278005 24 1 0.000183889 -0.000198416 -0.000109602 25 1 0.000121288 -0.000003732 0.000021515 26 1 -0.000219345 -0.000145250 -0.000142898 27 1 -0.000248018 -0.000517102 -0.000423211 28 7 0.005500578 0.005925733 0.006416438 29 6 -0.000201089 -0.000062757 -0.005678084 30 6 -0.000930804 0.001420678 -0.005347938 31 6 0.000914548 -0.000249240 0.000210073 32 6 0.000006424 -0.002189931 0.001245840 33 6 -0.000949887 0.001631012 0.000845556 34 6 0.000813843 0.000702375 0.001464313 35 6 0.000535552 -0.003427968 -0.000102125 36 1 0.000267933 0.000450558 -0.000442178 37 1 -0.000180952 -0.000216233 -0.000200180 38 1 -0.000040979 -0.000046776 -0.000466609 39 1 -0.000066753 0.000309141 -0.000061386 40 1 -0.000704827 -0.001401191 -0.001040308 41 1 0.000938654 -0.000135574 0.002508425 42 1 -0.001349418 -0.000552584 0.000645917 43 6 0.001125406 0.000524461 0.002253103 44 6 -0.002665480 -0.001869149 0.000279013 45 6 0.000069717 -0.000311431 -0.000404454 46 6 -0.000260748 0.000272114 -0.000126497 47 6 0.000252423 -0.000831987 -0.000174903 48 6 0.000469926 0.000185692 -0.000537097 49 6 0.003172492 0.002057542 -0.000389614 50 1 -0.002236543 -0.000391251 0.000252566 51 1 -0.000025548 0.000043896 0.000057981 52 1 -0.000206765 0.000340972 0.000178240 53 1 0.000048422 0.000055466 0.000106958 54 1 0.000254606 0.000404727 0.000182353 55 8 -0.001832017 0.003924559 -0.000531393 56 1 0.001717415 -0.000039194 0.000962441 57 8 -0.000512235 0.001082589 -0.000898484 58 1 -0.000024958 0.001076164 0.001658822 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480200 RMS 0.001548837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012599137 RMS 0.001424221 Search for a local minimum. Step number 52 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 51 DE= 6.90D-04 DEPred=-7.93D-04 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.72D+00 DXMaxT set to 2.45D-01 ITU= -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 ITU= 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00188 0.00192 0.00319 0.00360 Eigenvalues --- 0.00405 0.00633 0.00854 0.00944 0.01225 Eigenvalues --- 0.01472 0.01705 0.01891 0.02001 0.02048 Eigenvalues --- 0.02167 0.02173 0.02243 0.02261 0.02271 Eigenvalues --- 0.02277 0.02285 0.02292 0.02294 0.02296 Eigenvalues --- 0.02299 0.02300 0.02303 0.02304 0.02305 Eigenvalues --- 0.02305 0.02309 0.02312 0.02313 0.02316 Eigenvalues --- 0.02352 0.02365 0.02541 0.02671 0.03182 Eigenvalues --- 0.04448 0.04689 0.04960 0.05462 0.05505 Eigenvalues --- 0.05530 0.05550 0.05597 0.05682 0.05690 Eigenvalues --- 0.05718 0.05983 0.06161 0.06555 0.06844 Eigenvalues --- 0.07040 0.08684 0.11063 0.13376 0.15069 Eigenvalues --- 0.15325 0.15391 0.15747 0.15784 0.15860 Eigenvalues --- 0.15941 0.15970 0.15992 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16007 0.16009 0.16020 0.16029 Eigenvalues --- 0.16054 0.16071 0.16135 0.16184 0.16383 Eigenvalues --- 0.16552 0.17143 0.21538 0.21983 0.21992 Eigenvalues --- 0.22011 0.22035 0.22124 0.22209 0.22416 Eigenvalues --- 0.23128 0.23293 0.23635 0.23777 0.24832 Eigenvalues --- 0.25204 0.25644 0.26294 0.27330 0.27935 Eigenvalues --- 0.29310 0.29424 0.29869 0.30123 0.31506 Eigenvalues --- 0.32174 0.32634 0.33808 0.34155 0.34501 Eigenvalues --- 0.34758 0.35002 0.35060 0.35072 0.35103 Eigenvalues --- 0.35183 0.35197 0.35248 0.35326 0.35429 Eigenvalues --- 0.35841 0.35898 0.35927 0.35960 0.35966 Eigenvalues --- 0.35979 0.35991 0.36004 0.36010 0.36012 Eigenvalues --- 0.36014 0.36045 0.36090 0.36259 0.36283 Eigenvalues --- 0.36993 0.40823 0.42536 0.43236 0.43418 Eigenvalues --- 0.43610 0.43677 0.43815 0.44591 0.45126 Eigenvalues --- 0.45815 0.47342 0.47795 0.47967 0.48068 Eigenvalues --- 0.48114 0.48246 0.48443 0.48507 0.48575 Eigenvalues --- 0.49314 0.51866 0.52731 0.57750 0.64759 Eigenvalues --- 0.85390 0.94324 0.96413 RFO step: Lambda=-1.05659053D-03 EMin= 2.09814800D-06 Quartic linear search produced a step of -0.55197. Iteration 1 RMS(Cart)= 0.12764411 RMS(Int)= 0.00243554 Iteration 2 RMS(Cart)= 0.00716599 RMS(Int)= 0.00006394 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00006343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90985 -0.00074 -0.00279 -0.00350 -0.00628 2.90356 R2 2.89896 0.00058 0.00112 0.00049 0.00160 2.90057 R3 2.89881 0.00049 0.00097 0.00338 0.00435 2.90316 R4 2.80194 0.00087 0.00205 0.00094 0.00299 2.80493 R5 2.06428 -0.00031 -0.00035 -0.00070 -0.00105 2.06323 R6 2.05829 0.00005 0.00008 0.00034 0.00042 2.05870 R7 2.06411 0.00004 -0.00004 -0.00028 -0.00033 2.06378 R8 2.06369 0.00017 0.00005 -0.00067 -0.00062 2.06307 R9 2.06059 -0.00085 -0.00073 -0.00058 -0.00131 2.05928 R10 2.06602 -0.00073 -0.00124 -0.00070 -0.00194 2.06408 R11 2.06524 -0.00013 -0.00040 -0.00024 -0.00065 2.06460 R12 2.06208 -0.00023 -0.00031 0.00010 -0.00021 2.06187 R13 2.06598 -0.00035 -0.00040 -0.00074 -0.00114 2.06484 R14 2.53307 0.00047 0.00054 0.00052 0.00106 2.53412 R15 1.92851 -0.00187 -0.00248 -0.00402 -0.00650 1.92201 R16 2.93306 -0.00174 0.00408 0.00391 0.00798 2.94104 R17 2.32915 0.00026 -0.00035 0.00011 -0.00024 2.32890 R18 2.90003 0.00040 -0.00087 0.00060 -0.00027 2.89976 R19 2.82160 -0.00167 -0.00493 -0.00741 -0.01234 2.80926 R20 2.05810 -0.00074 0.00030 0.00270 0.00300 2.06110 R21 2.63215 0.00039 0.00129 0.00127 0.00256 2.63472 R22 2.64398 0.00033 -0.00169 -0.00237 -0.00405 2.63992 R23 2.63559 -0.00041 -0.00139 -0.00033 -0.00172 2.63386 R24 2.04485 -0.00048 -0.00029 -0.00108 -0.00137 2.04348 R25 2.62565 -0.00058 0.00051 -0.00014 0.00036 2.62601 R26 2.04797 -0.00010 -0.00017 0.00015 -0.00002 2.04795 R27 2.63588 -0.00121 -0.00237 -0.00239 -0.00476 2.63113 R28 2.04745 -0.00007 -0.00013 -0.00024 -0.00037 2.04708 R29 2.62285 0.00080 0.00213 0.00304 0.00518 2.62803 R30 2.04768 -0.00009 -0.00002 -0.00001 -0.00003 2.04765 R31 2.04621 0.00030 0.00044 -0.00029 0.00015 2.04636 R32 2.77938 0.00061 -0.00432 -0.01095 -0.01527 2.76411 R33 2.56735 -0.00482 0.00119 -0.00608 -0.00488 2.56247 R34 2.87517 -0.00338 0.00139 -0.00274 -0.00135 2.87382 R35 2.06419 -0.00235 -0.00450 -0.00578 -0.01028 2.05391 R36 2.06177 0.00132 0.00092 0.00332 0.00424 2.06601 R37 2.63735 -0.00064 -0.00615 -0.00504 -0.01115 2.62620 R38 2.64570 -0.00266 0.00181 0.00048 0.00234 2.64803 R39 2.63115 -0.00057 0.00398 0.00267 0.00664 2.63780 R40 2.04629 0.00087 -0.00149 -0.00117 -0.00265 2.04364 R41 2.62661 0.00175 -0.00259 -0.00105 -0.00369 2.62293 R42 2.04769 -0.00006 -0.00000 -0.00016 -0.00017 2.04752 R43 2.63117 -0.00029 0.00304 0.00144 0.00444 2.63561 R44 2.04765 -0.00008 -0.00030 -0.00017 -0.00047 2.04718 R45 2.62758 0.00064 -0.00314 -0.00149 -0.00463 2.62295 R46 2.04784 -0.00011 -0.00003 -0.00009 -0.00012 2.04771 R47 2.05027 -0.00029 0.00031 -0.00054 -0.00024 2.05004 R48 2.84212 0.00067 0.00222 0.00455 0.00677 2.84889 R49 2.34235 -0.00391 -0.00306 -0.00035 -0.00341 2.33895 R50 2.63299 0.00064 0.00246 0.00335 0.00581 2.63881 R51 2.64232 -0.00092 -0.00252 -0.00084 -0.00336 2.63896 R52 2.63015 -0.00017 -0.00071 -0.00008 -0.00079 2.62936 R53 2.04642 0.00040 0.00015 0.00015 0.00031 2.04673 R54 2.63108 -0.00051 -0.00023 -0.00028 -0.00051 2.63057 R55 2.04715 -0.00002 -0.00003 0.00015 0.00011 2.04726 R56 2.63224 -0.00036 -0.00124 -0.00127 -0.00251 2.62973 R57 2.04779 -0.00023 -0.00039 -0.00043 -0.00082 2.04697 R58 2.62667 0.00062 0.00150 0.00085 0.00235 2.62902 R59 2.04707 -0.00001 -0.00001 0.00019 0.00018 2.04725 R60 2.04202 0.00196 0.00278 0.00245 0.00523 2.04725 A1 1.92517 0.00077 0.00249 0.00345 0.00595 1.93112 A2 1.90230 0.00050 0.00469 0.00050 0.00519 1.90749 A3 1.92896 -0.00042 -0.00082 0.00069 -0.00014 1.92882 A4 1.92416 -0.00102 -0.00421 -0.00529 -0.00949 1.91467 A5 1.93516 -0.00059 -0.00445 -0.00290 -0.00734 1.92782 A6 1.84642 0.00075 0.00233 0.00350 0.00581 1.85223 A7 1.91762 -0.00060 -0.00137 -0.00528 -0.00666 1.91096 A8 1.93778 0.00022 0.00032 0.00224 0.00256 1.94035 A9 1.93178 -0.00002 0.00004 0.00040 0.00044 1.93221 A10 1.89267 0.00017 0.00077 0.00119 0.00196 1.89463 A11 1.88689 0.00014 -0.00024 -0.00043 -0.00068 1.88622 A12 1.89588 0.00011 0.00050 0.00190 0.00239 1.89827 A13 1.93792 -0.00088 -0.00352 -0.00553 -0.00904 1.92888 A14 1.93225 0.00066 0.00333 0.00292 0.00624 1.93849 A15 1.91333 0.00021 -0.00078 0.00323 0.00244 1.91577 A16 1.89634 0.00009 0.00165 0.00219 0.00385 1.90020 A17 1.88717 0.00026 -0.00009 -0.00124 -0.00132 1.88585 A18 1.89575 -0.00035 -0.00061 -0.00162 -0.00225 1.89350 A19 1.94203 -0.00023 -0.00158 -0.00092 -0.00250 1.93953 A20 1.91648 0.00041 0.00075 0.00117 0.00191 1.91840 A21 1.93402 0.00025 0.00234 0.00157 0.00391 1.93794 A22 1.89095 -0.00028 -0.00153 -0.00212 -0.00365 1.88730 A23 1.89286 0.00004 0.00005 0.00065 0.00070 1.89355 A24 1.88605 -0.00021 -0.00010 -0.00042 -0.00052 1.88553 A25 2.20488 0.00183 0.00150 0.00523 0.00636 2.21124 A26 2.06425 -0.00080 -0.00202 -0.00103 -0.00343 2.06083 A27 2.01342 -0.00102 -0.00159 -0.00534 -0.00730 2.00612 A28 2.05393 -0.00439 -0.00219 0.00001 -0.00220 2.05172 A29 2.17275 0.00347 0.00369 0.00373 0.00740 2.18015 A30 2.05356 0.00108 -0.00027 -0.00297 -0.00327 2.05030 A31 1.97923 0.00167 0.00174 0.00182 0.00358 1.98281 A32 2.05839 -0.00639 -0.00831 -0.00562 -0.01393 2.04446 A33 1.79296 0.00005 -0.00862 -0.00834 -0.01696 1.77599 A34 1.94422 0.00387 0.00867 0.00272 0.01137 1.95559 A35 1.84966 -0.00062 0.00282 0.00622 0.00902 1.85868 A36 1.81064 0.00157 0.00317 0.00385 0.00692 1.81756 A37 2.14845 -0.00117 -0.00530 -0.00376 -0.00907 2.13937 A38 2.06313 0.00198 0.00616 0.00511 0.01126 2.07439 A39 2.06886 -0.00080 -0.00093 -0.00088 -0.00180 2.06705 A40 2.10363 0.00085 0.00190 0.00315 0.00505 2.10869 A41 2.10230 -0.00031 -0.00028 -0.00092 -0.00121 2.10109 A42 2.07715 -0.00053 -0.00157 -0.00217 -0.00375 2.07340 A43 2.10268 -0.00017 -0.00083 -0.00195 -0.00278 2.09990 A44 2.08230 0.00036 0.00132 0.00255 0.00387 2.08617 A45 2.09820 -0.00018 -0.00049 -0.00060 -0.00109 2.09711 A46 2.08418 -0.00016 -0.00102 -0.00135 -0.00237 2.08181 A47 2.10076 -0.00002 -0.00004 -0.00040 -0.00044 2.10033 A48 2.09823 0.00017 0.00106 0.00175 0.00281 2.10105 A49 2.09328 0.00083 0.00237 0.00402 0.00639 2.09968 A50 2.09856 -0.00041 -0.00033 -0.00062 -0.00095 2.09761 A51 2.09132 -0.00041 -0.00204 -0.00340 -0.00543 2.08588 A52 2.11373 -0.00054 -0.00156 -0.00301 -0.00456 2.10916 A53 2.08378 0.00146 0.00599 0.01049 0.01648 2.10026 A54 2.08560 -0.00092 -0.00439 -0.00745 -0.01184 2.07376 A55 1.97506 0.01260 0.03010 0.01607 0.04618 2.02124 A56 2.13681 -0.00641 -0.01013 -0.00762 -0.01772 2.11909 A57 2.17125 -0.00619 -0.02022 -0.00845 -0.02866 2.14259 A58 2.02439 -0.00464 0.00871 -0.00190 0.00681 2.03120 A59 1.88986 0.00074 0.00311 -0.00783 -0.00470 1.88516 A60 1.89821 0.00071 -0.01130 0.00257 -0.00878 1.88943 A61 1.90087 0.00062 -0.00364 -0.00186 -0.00544 1.89542 A62 1.88935 0.00289 0.00538 0.00840 0.01374 1.90309 A63 1.85392 0.00002 -0.00336 0.00086 -0.00252 1.85140 A64 2.13619 -0.00344 0.01712 0.00815 0.02486 2.16105 A65 2.06973 0.00219 -0.01390 -0.00645 -0.02078 2.04895 A66 2.06874 0.00142 0.00139 0.00264 0.00381 2.07255 A67 2.10691 -0.00054 -0.00154 -0.00197 -0.00343 2.10348 A68 2.10264 -0.00111 -0.00243 -0.00362 -0.00610 2.09654 A69 2.07363 0.00166 0.00396 0.00560 0.00952 2.08315 A70 2.09857 -0.00018 0.00178 0.00111 0.00289 2.10146 A71 2.08531 0.00041 -0.00063 0.00056 -0.00008 2.08523 A72 2.09931 -0.00022 -0.00115 -0.00166 -0.00281 2.09650 A73 2.08778 -0.00033 -0.00187 -0.00076 -0.00269 2.08508 A74 2.09852 0.00016 0.00094 0.00081 0.00174 2.10027 A75 2.09677 0.00018 0.00098 0.00009 0.00106 2.09783 A76 2.09541 -0.00015 0.00018 -0.00020 0.00001 2.09541 A77 2.09462 0.00035 0.00093 0.00074 0.00167 2.09630 A78 2.09310 -0.00020 -0.00109 -0.00055 -0.00164 2.09147 A79 2.10874 -0.00020 0.00017 -0.00063 -0.00038 2.10836 A80 2.08210 0.00052 0.00270 0.00157 0.00421 2.08630 A81 2.09231 -0.00032 -0.00285 -0.00088 -0.00379 2.08852 A82 2.07374 0.00018 0.00292 0.00511 0.00801 2.08176 A83 2.13789 -0.00239 -0.00158 -0.00679 -0.00839 2.12950 A84 2.07093 0.00222 -0.00102 0.00192 0.00089 2.07182 A85 2.10917 -0.00268 -0.01405 -0.01017 -0.02425 2.08492 A86 2.07485 0.00334 0.01692 0.01458 0.03150 2.10635 A87 2.09310 -0.00061 -0.00215 -0.00358 -0.00574 2.08736 A88 2.09126 0.00066 0.00218 0.00231 0.00449 2.09575 A89 2.09599 -0.00043 -0.00131 -0.00001 -0.00132 2.09467 A90 2.09592 -0.00023 -0.00087 -0.00229 -0.00316 2.09276 A91 2.09840 -0.00015 -0.00057 0.00001 -0.00057 2.09784 A92 2.09020 -0.00006 -0.00054 -0.00107 -0.00161 2.08859 A93 2.09457 0.00021 0.00111 0.00105 0.00216 2.09673 A94 2.09445 -0.00038 -0.00142 -0.00175 -0.00318 2.09128 A95 2.09277 0.00035 0.00153 0.00210 0.00362 2.09640 A96 2.09586 0.00003 -0.00007 -0.00029 -0.00036 2.09550 A97 2.09354 0.00061 0.00208 0.00215 0.00423 2.09777 A98 2.09738 -0.00024 0.00031 -0.00023 0.00008 2.09746 A99 2.09226 -0.00037 -0.00239 -0.00192 -0.00431 2.08795 A100 2.09538 -0.00013 -0.00012 0.00090 0.00079 2.09617 A101 2.08484 0.00126 0.00552 0.00396 0.00948 2.09432 A102 2.10295 -0.00113 -0.00544 -0.00486 -0.01029 2.09266 D1 -1.00706 -0.00014 -0.01099 -0.00203 -0.01302 -1.02008 D2 1.08653 -0.00019 -0.01072 -0.00256 -0.01329 1.07325 D3 -3.08967 0.00008 -0.00985 0.00161 -0.00824 -3.09791 D4 1.10776 -0.00060 -0.01160 -0.00609 -0.01769 1.09007 D5 -3.08184 -0.00065 -0.01134 -0.00662 -0.01795 -3.09979 D6 -0.97485 -0.00038 -0.01047 -0.00245 -0.01291 -0.98777 D7 3.12989 0.00036 -0.00650 -0.00119 -0.00769 3.12219 D8 -1.05971 0.00032 -0.00623 -0.00172 -0.00796 -1.06767 D9 1.04727 0.00058 -0.00536 0.00245 -0.00292 1.04436 D10 3.08051 0.00041 0.00325 -0.02203 -0.01878 3.06173 D11 -1.09470 0.00038 0.00521 -0.02100 -0.01580 -1.11049 D12 0.99645 0.00050 0.00604 -0.01911 -0.01307 0.98338 D13 0.97877 -0.00006 -0.00147 -0.02146 -0.02292 0.95585 D14 3.08675 -0.00009 0.00049 -0.02043 -0.01994 3.06681 D15 -1.10530 0.00003 0.00132 -0.01854 -0.01721 -1.12250 D16 -1.06006 0.00001 0.00087 -0.02076 -0.01990 -1.07996 D17 1.04792 -0.00002 0.00283 -0.01973 -0.01692 1.03100 D18 3.13906 0.00009 0.00366 -0.01784 -0.01419 3.12488 D19 -3.11904 -0.00014 -0.00986 -0.00469 -0.01454 -3.13358 D20 -1.02563 -0.00037 -0.01228 -0.00717 -0.01945 -1.04508 D21 1.05662 -0.00021 -0.01044 -0.00596 -0.01640 1.04022 D22 -1.00360 0.00049 -0.00643 -0.00342 -0.00984 -1.01345 D23 1.08981 0.00026 -0.00885 -0.00590 -0.01475 1.07506 D24 -3.11113 0.00043 -0.00701 -0.00469 -0.01170 -3.12283 D25 1.08969 -0.00032 -0.01262 -0.00767 -0.02030 1.06938 D26 -3.10009 -0.00055 -0.01504 -0.01015 -0.02520 -3.12529 D27 -1.01784 -0.00039 -0.01320 -0.00894 -0.02215 -1.04000 D28 1.06690 0.00005 -0.01232 -0.04800 -0.06035 1.00655 D29 -2.03468 -0.00037 0.02436 -0.01160 0.01278 -2.02191 D30 -1.07352 -0.00024 -0.01188 -0.05086 -0.06277 -1.13629 D31 2.10808 -0.00066 0.02481 -0.01447 0.01036 2.11844 D32 3.12361 0.00086 -0.00584 -0.04505 -0.05090 3.07271 D33 0.02202 0.00044 0.03085 -0.00865 0.02223 0.04425 D34 -3.05377 -0.00248 -0.01020 0.00243 -0.00785 -3.06162 D35 0.00327 -0.00004 0.01360 0.01332 0.02691 0.03018 D36 0.04883 -0.00207 -0.04598 -0.03296 -0.07893 -0.03010 D37 3.10587 0.00037 -0.02218 -0.02207 -0.04417 3.06170 D38 1.35625 0.00221 0.01050 -0.00233 0.00816 1.36441 D39 -0.96154 0.00118 0.00401 -0.00256 0.00144 -0.96010 D40 -2.93889 0.00224 0.00963 0.00099 0.01056 -2.92833 D41 -1.70667 -0.00020 -0.01174 -0.01279 -0.02450 -1.73117 D42 2.25872 -0.00124 -0.01824 -0.01302 -0.03121 2.22751 D43 0.28137 -0.00017 -0.01262 -0.00946 -0.02209 0.25928 D44 0.00182 0.00150 0.02799 0.01528 0.04327 0.04509 D45 3.06247 0.00164 0.02690 0.02220 0.04910 3.11157 D46 2.37331 -0.00233 0.02633 0.01157 0.03788 2.41118 D47 -0.84922 -0.00219 0.02524 0.01848 0.04370 -0.80552 D48 -1.95192 0.00099 0.03579 0.02072 0.05653 -1.89539 D49 1.10874 0.00114 0.03470 0.02763 0.06235 1.17109 D50 -1.85801 0.00116 -0.00114 0.00621 0.00510 -1.85291 D51 1.29487 0.00129 0.01120 0.00649 0.01767 1.31253 D52 2.09205 0.00099 -0.00465 0.00627 0.00167 2.09371 D53 -1.03827 0.00112 0.00769 0.00655 0.01424 -1.02403 D54 0.10955 -0.00082 -0.01358 -0.00420 -0.01777 0.09178 D55 -3.02076 -0.00070 -0.00124 -0.00392 -0.00520 -3.02596 D56 3.06297 0.00056 0.00532 0.00859 0.01387 3.07684 D57 -0.06315 0.00001 -0.00079 0.00347 0.00265 -0.06050 D58 0.00256 0.00029 0.00610 0.00139 0.00750 0.01005 D59 -3.12355 -0.00025 -0.00001 -0.00373 -0.00373 -3.12728 D60 -3.06779 -0.00042 -0.00600 -0.00944 -0.01545 -3.08325 D61 0.08735 -0.00063 -0.01320 -0.01270 -0.02596 0.06139 D62 -0.00337 -0.00031 -0.00727 -0.00300 -0.01025 -0.01362 D63 -3.13141 -0.00052 -0.01447 -0.00626 -0.02076 3.13101 D64 0.00015 -0.00013 -0.00083 0.00096 0.00013 0.00028 D65 -3.13998 -0.00027 -0.00280 -0.00178 -0.00457 3.13863 D66 3.12648 0.00041 0.00520 0.00602 0.01120 3.13769 D67 -0.01364 0.00027 0.00323 0.00328 0.00650 -0.00715 D68 -0.00211 -0.00003 -0.00339 -0.00174 -0.00513 -0.00724 D69 -3.13949 -0.00006 -0.00336 -0.00296 -0.00632 3.13738 D70 3.13800 0.00011 -0.00141 0.00102 -0.00039 3.13762 D71 0.00062 0.00008 -0.00138 -0.00019 -0.00158 -0.00095 D72 0.00131 0.00002 0.00223 0.00016 0.00238 0.00370 D73 -3.13296 0.00001 0.00082 0.00005 0.00085 -3.13210 D74 3.13870 0.00005 0.00220 0.00136 0.00357 -3.14092 D75 0.00443 0.00004 0.00078 0.00126 0.00203 0.00646 D76 0.00145 0.00016 0.00317 0.00225 0.00542 0.00687 D77 3.12948 0.00039 0.01038 0.00565 0.01599 -3.13771 D78 3.13575 0.00016 0.00459 0.00236 0.00696 -3.14047 D79 -0.01940 0.00040 0.01180 0.00577 0.01753 -0.00187 D80 1.07315 0.00179 0.21061 -0.09295 0.11770 1.19085 D81 -3.06787 -0.00008 0.21456 -0.10294 0.11159 -2.95629 D82 -1.06043 0.00070 0.20637 -0.10471 0.10167 -0.95876 D83 -2.07998 0.00166 0.19823 -0.09322 0.10503 -1.97495 D84 0.06218 -0.00021 0.20218 -0.10322 0.09892 0.16110 D85 2.06963 0.00058 0.19399 -0.10499 0.08900 2.15863 D86 2.94847 0.00134 0.02425 0.03816 0.06235 3.01082 D87 -0.15465 0.00073 0.00895 0.03072 0.03967 -0.11497 D88 -0.18056 0.00136 0.03701 0.03831 0.07532 -0.10524 D89 2.99951 0.00075 0.02170 0.03088 0.05264 3.05215 D90 0.88194 -0.00117 -0.34538 0.19144 -0.15391 0.72803 D91 -2.40171 0.00036 -0.27820 0.22762 -0.05062 -2.45233 D92 -1.25442 0.00067 -0.35288 0.20464 -0.14821 -1.40264 D93 1.74511 0.00220 -0.28570 0.24081 -0.04492 1.70019 D94 3.02020 -0.00122 -0.34984 0.20012 -0.14967 2.87053 D95 -0.26345 0.00031 -0.28266 0.23630 -0.04638 -0.30983 D96 2.98160 0.00212 0.08026 0.04641 0.12693 3.10853 D97 -0.16051 0.00180 0.08555 0.04693 0.13269 -0.02781 D98 -0.01801 0.00053 0.01328 0.01096 0.02421 0.00620 D99 3.12307 0.00021 0.01857 0.01148 0.02997 -3.13015 D100 -2.98304 -0.00163 -0.08008 -0.04370 -0.12356 -3.10660 D101 0.14919 -0.00119 -0.07494 -0.03694 -0.11170 0.03749 D102 0.02206 -0.00057 -0.01533 -0.00844 -0.02380 -0.00174 D103 -3.12890 -0.00012 -0.01020 -0.00168 -0.01194 -3.14084 D104 0.00165 -0.00023 -0.00261 -0.00531 -0.00786 -0.00621 D105 3.14127 -0.00011 0.00033 -0.00345 -0.00310 3.13818 D106 -3.13944 0.00009 -0.00785 -0.00582 -0.01357 3.13017 D107 0.00019 0.00021 -0.00490 -0.00395 -0.00881 -0.00862 D108 0.01107 -0.00008 -0.00632 -0.00311 -0.00945 0.00162 D109 3.13596 0.00026 0.00610 0.00637 0.01244 -3.13478 D110 -3.12854 -0.00019 -0.00929 -0.00499 -0.01424 3.14040 D111 -0.00365 0.00014 0.00313 0.00449 0.00765 0.00399 D112 -0.00706 0.00004 0.00430 0.00561 0.00988 0.00282 D113 3.12339 0.00022 0.01152 0.00463 0.01614 3.13953 D114 -3.13196 -0.00030 -0.00811 -0.00387 -0.01199 3.13923 D115 -0.00152 -0.00011 -0.00089 -0.00485 -0.00572 -0.00724 D116 -0.00971 0.00030 0.00666 0.00027 0.00694 -0.00277 D117 3.14130 -0.00015 0.00149 -0.00654 -0.00497 3.13632 D118 -3.14016 0.00011 -0.00055 0.00125 0.00068 -3.13949 D119 0.01084 -0.00034 -0.00571 -0.00557 -0.01124 -0.00040 D120 1.87521 -0.00008 -0.00505 -0.01925 -0.02434 1.85087 D121 -1.38456 0.00051 0.00232 -0.01134 -0.00903 -1.39359 D122 -1.30337 0.00041 0.00966 -0.01230 -0.00263 -1.30599 D123 1.72005 0.00100 0.01703 -0.00439 0.01268 1.73273 D124 3.04475 0.00058 0.00719 0.00651 0.01358 3.05833 D125 -0.09184 0.00037 0.00558 0.00417 0.00965 -0.08219 D126 0.02256 -0.00027 -0.00141 -0.00269 -0.00409 0.01848 D127 -3.11403 -0.00049 -0.00301 -0.00503 -0.00802 -3.12204 D128 -3.03718 -0.00015 -0.00379 -0.00074 -0.00465 -3.04183 D129 0.09874 -0.00017 -0.00843 0.00064 -0.00788 0.09086 D130 -0.01265 0.00029 0.00278 0.00662 0.00940 -0.00325 D131 3.12327 0.00026 -0.00185 0.00800 0.00618 3.12944 D132 -0.01478 0.00004 -0.00081 -0.00346 -0.00429 -0.01907 D133 3.13255 -0.00004 -0.00077 -0.00113 -0.00190 3.13065 D134 3.12181 0.00025 0.00080 -0.00112 -0.00036 3.12145 D135 -0.01404 0.00017 0.00084 0.00121 0.00203 -0.01201 D136 -0.00300 0.00019 0.00165 0.00568 0.00733 0.00433 D137 -3.12953 -0.00017 -0.00255 0.00093 -0.00163 -3.13115 D138 3.13283 0.00027 0.00160 0.00334 0.00492 3.13775 D139 0.00631 -0.00009 -0.00260 -0.00141 -0.00404 0.00227 D140 0.01297 -0.00018 -0.00028 -0.00175 -0.00202 0.01095 D141 -3.12717 -0.00022 -0.00092 -0.00465 -0.00559 -3.13276 D142 3.13946 0.00018 0.00394 0.00303 0.00697 -3.13676 D143 -0.00067 0.00015 0.00329 0.00013 0.00340 0.00272 D144 -0.00514 -0.00005 -0.00193 -0.00437 -0.00632 -0.01146 D145 -3.14100 -0.00003 0.00267 -0.00580 -0.00317 3.13902 D146 3.13500 -0.00001 -0.00128 -0.00148 -0.00277 3.13223 D147 -0.00086 0.00001 0.00331 -0.00291 0.00038 -0.00047 Item Value Threshold Converged? Maximum Force 0.012599 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.465228 0.001800 NO RMS Displacement 0.127415 0.001200 NO Predicted change in Energy=-1.255730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653597 1.645951 1.988975 2 6 0 -4.124603 1.636200 1.545273 3 1 0 -4.713225 2.259245 2.221589 4 1 0 -4.232953 2.024835 0.533317 5 1 0 -4.531087 0.623084 1.577885 6 6 0 -2.101801 3.078189 2.002189 7 1 0 -1.083041 3.092137 2.394372 8 1 0 -2.099657 3.506405 1.000129 9 1 0 -2.720997 3.706661 2.646130 10 6 0 -2.543343 1.035445 3.394431 11 1 0 -1.508051 1.034951 3.743446 12 1 0 -3.139259 1.616576 4.099883 13 1 0 -2.913340 0.007390 3.405606 14 7 0 -1.836300 0.783341 1.099543 15 6 0 -1.705277 0.899504 -0.229976 16 6 0 -0.876933 -0.190775 -0.969781 17 6 0 -1.643685 -1.501768 -1.188940 18 6 0 -2.974513 -1.665930 -0.807060 19 6 0 -3.658942 -2.846056 -1.092513 20 6 0 -3.021377 -3.881565 -1.765039 21 6 0 -1.694966 -3.723597 -2.157807 22 6 0 -1.015366 -2.543544 -1.875592 23 1 0 0.014519 -2.445027 -2.195391 24 1 0 -1.186285 -4.518141 -2.690786 25 1 0 -3.551770 -4.800457 -1.983659 26 1 0 -4.692230 -2.952353 -0.783513 27 1 0 -3.495554 -0.874611 -0.285830 28 7 0 0.510462 -0.428947 -0.491896 29 6 0 1.576960 0.084220 -1.351403 30 6 0 1.697785 1.597087 -1.448113 31 6 0 1.573903 2.453995 -0.361053 32 6 0 1.736514 3.831010 -0.521733 33 6 0 2.031707 4.362642 -1.769431 34 6 0 2.163219 3.509623 -2.864998 35 6 0 1.996012 2.141096 -2.704576 36 1 0 2.094899 1.483971 -3.562055 37 1 0 2.391626 3.913658 -3.844171 38 1 0 2.163899 5.430896 -1.891665 39 1 0 1.633082 4.483830 0.336816 40 1 0 1.354673 2.057032 0.620724 41 1 0 2.520904 -0.316633 -0.991397 42 1 0 1.436214 -0.327167 -2.354509 43 6 0 0.755818 -1.106669 0.656680 44 6 0 2.175926 -1.469054 1.009850 45 6 0 2.830926 -0.769334 2.025373 46 6 0 4.104615 -1.156866 2.429746 47 6 0 4.722013 -2.256521 1.840384 48 6 0 4.063964 -2.966041 0.840340 49 6 0 2.797849 -2.571479 0.419921 50 1 0 2.290869 -3.125860 -0.360655 51 1 0 4.535707 -3.827668 0.383472 52 1 0 5.709644 -2.562899 2.162976 53 1 0 4.610813 -0.603010 3.211206 54 1 0 2.347359 0.075560 2.500122 55 8 0 -0.153908 -1.453790 1.420779 56 1 0 -0.745915 0.259661 -1.954433 57 8 0 -2.232590 1.776479 -0.916760 58 1 0 -1.394839 -0.038932 1.503819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561585 0.1387769 0.1091787 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2932.8363855297 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.11D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.62D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.994179 -0.046562 -0.022135 -0.094603 Ang= -12.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992586 0.024067 -0.000968 0.119137 Ang= 13.96 deg. 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. Inv3: Mode=1 IEnd= 48216243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3546 952. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2335 252. Error on total polarization charges = 0.02390 SCF Done: E(RB3LYP) = -1267.99792736 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000932160 -0.001678465 0.000413919 2 6 -0.000184856 0.000587274 0.000408335 3 1 0.000056423 -0.000157271 0.000246884 4 1 0.000295544 -0.000252746 -0.000111656 5 1 -0.000150376 -0.000118982 0.000026708 6 6 -0.000189576 0.000362747 -0.000244735 7 1 -0.000400600 0.000496075 -0.000389820 8 1 0.000105073 -0.000113368 0.000032227 9 1 -0.000053088 -0.000031834 -0.000018054 10 6 -0.000274855 0.000739297 -0.000103742 11 1 -0.000068540 0.000031775 -0.000099099 12 1 -0.000101107 0.000228413 -0.000115147 13 1 -0.000019810 -0.000017516 0.000090829 14 7 -0.001231245 0.000046747 -0.001180478 15 6 -0.001025150 0.000575411 0.001237788 16 6 -0.001846548 -0.002109394 -0.000031312 17 6 0.000890870 0.000910363 0.000509044 18 6 -0.000588634 0.000500962 0.000664183 19 6 0.000367333 0.000132385 -0.000283207 20 6 0.000101302 0.000066556 0.000048205 21 6 0.000010212 0.000310000 -0.000526125 22 6 -0.001297553 -0.001302245 0.000437754 23 1 0.000314949 0.000509353 -0.000194449 24 1 -0.000017281 -0.000144466 0.000010556 25 1 -0.000120853 0.000021021 -0.000042611 26 1 0.000083174 0.000100331 -0.000130037 27 1 0.000346973 -0.000070280 -0.000092084 28 7 0.005849579 0.000499629 0.001665688 29 6 -0.001198955 0.003009046 -0.004475160 30 6 -0.008507303 0.003175987 0.003029095 31 6 0.002326161 0.000727098 -0.000606136 32 6 0.000507745 -0.003576421 -0.000600624 33 6 -0.002368786 0.001392386 -0.000351712 34 6 0.001749595 0.001634169 -0.000532942 35 6 0.001571096 -0.001889102 0.000624347 36 1 0.000283495 -0.000072282 0.000393706 37 1 0.000042670 0.000040081 0.000011907 38 1 0.000065372 -0.000046433 0.000438530 39 1 0.000034751 0.000006825 -0.000040687 40 1 0.000818182 -0.001294761 0.000936455 41 1 0.000228374 -0.001117299 -0.000611855 42 1 0.000999164 0.000792165 0.000248421 43 6 -0.000116899 -0.002314584 0.001044488 44 6 0.001025753 -0.000993731 -0.000466794 45 6 -0.000899261 -0.000231729 0.000013286 46 6 0.000211488 -0.000146285 0.000159297 47 6 0.000222719 -0.000111755 -0.000037544 48 6 -0.000443593 0.000292911 0.000165791 49 6 0.000466103 0.000143897 0.000846608 50 1 -0.000148787 0.000031933 -0.000003082 51 1 0.000055607 0.000031629 -0.000005519 52 1 0.000040393 0.000110477 -0.000041582 53 1 -0.000049122 -0.000004617 0.000023861 54 1 0.000133066 0.000113566 0.000102856 55 8 -0.000161351 0.000944918 -0.000978945 56 1 0.000460722 -0.000849447 -0.000226138 57 8 0.000584286 0.000273799 -0.000624370 58 1 0.000283796 -0.000194213 -0.000665124 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507303 RMS 0.001196792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006482171 RMS 0.000940028 Search for a local minimum. Step number 53 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 52 51 53 DE= -6.07D-04 DEPred=-1.26D-03 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.34D+00 DXMaxT set to 2.45D-01 ITU= 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 ITU= 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00187 0.00210 0.00311 0.00358 Eigenvalues --- 0.00405 0.00595 0.00861 0.00954 0.01348 Eigenvalues --- 0.01415 0.01686 0.01844 0.01901 0.02019 Eigenvalues --- 0.02139 0.02168 0.02242 0.02260 0.02271 Eigenvalues --- 0.02275 0.02285 0.02293 0.02294 0.02295 Eigenvalues --- 0.02298 0.02300 0.02303 0.02304 0.02305 Eigenvalues --- 0.02307 0.02309 0.02313 0.02315 0.02320 Eigenvalues --- 0.02335 0.02355 0.02439 0.02699 0.03135 Eigenvalues --- 0.04431 0.04606 0.04876 0.05342 0.05490 Eigenvalues --- 0.05516 0.05533 0.05643 0.05677 0.05711 Eigenvalues --- 0.05726 0.06035 0.06128 0.06476 0.06698 Eigenvalues --- 0.06942 0.07781 0.10656 0.14586 0.14986 Eigenvalues --- 0.15215 0.15530 0.15726 0.15753 0.15902 Eigenvalues --- 0.15947 0.15969 0.15993 0.15995 0.15997 Eigenvalues --- 0.15999 0.16001 0.16001 0.16001 0.16004 Eigenvalues --- 0.16006 0.16008 0.16010 0.16019 0.16029 Eigenvalues --- 0.16041 0.16103 0.16140 0.16232 0.16392 Eigenvalues --- 0.16738 0.16943 0.21610 0.21981 0.21991 Eigenvalues --- 0.22028 0.22035 0.22096 0.22169 0.22419 Eigenvalues --- 0.23149 0.23269 0.23748 0.23797 0.24742 Eigenvalues --- 0.25217 0.25520 0.26231 0.27237 0.27881 Eigenvalues --- 0.29246 0.29426 0.30001 0.30183 0.31142 Eigenvalues --- 0.32021 0.33370 0.33746 0.34133 0.34422 Eigenvalues --- 0.34761 0.34965 0.35050 0.35073 0.35089 Eigenvalues --- 0.35184 0.35200 0.35221 0.35324 0.35487 Eigenvalues --- 0.35830 0.35898 0.35936 0.35954 0.35965 Eigenvalues --- 0.35968 0.35992 0.36000 0.36007 0.36012 Eigenvalues --- 0.36023 0.36037 0.36085 0.36161 0.36268 Eigenvalues --- 0.37303 0.40672 0.42183 0.43116 0.43437 Eigenvalues --- 0.43558 0.43777 0.43840 0.44597 0.44743 Eigenvalues --- 0.45641 0.46840 0.47500 0.47911 0.48028 Eigenvalues --- 0.48081 0.48190 0.48424 0.48505 0.48566 Eigenvalues --- 0.49068 0.51074 0.52214 0.57972 0.66276 Eigenvalues --- 0.75927 0.93918 0.94430 RFO step: Lambda=-3.60575793D-03 EMin= 1.88161719D-06 Quartic linear search produced a step of -0.00332. Iteration 1 RMS(Cart)= 0.22668287 RMS(Int)= 0.00697751 Iteration 2 RMS(Cart)= 0.01559938 RMS(Int)= 0.00028131 Iteration 3 RMS(Cart)= 0.00011148 RMS(Int)= 0.00027784 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90356 0.00055 0.00000 0.00218 0.00219 2.90575 R2 2.90057 0.00040 0.00000 0.00074 0.00074 2.90131 R3 2.90316 -0.00096 -0.00001 -0.00495 -0.00495 2.89821 R4 2.80493 0.00002 0.00000 0.00152 0.00152 2.80645 R5 2.06323 0.00018 0.00000 0.00081 0.00081 2.06405 R6 2.05870 -0.00039 -0.00000 0.00087 0.00087 2.05957 R7 2.06378 0.00018 0.00000 0.00018 0.00018 2.06396 R8 2.06307 0.00030 0.00000 -0.00110 -0.00110 2.06197 R9 2.05928 -0.00014 -0.00000 -0.00346 -0.00346 2.05582 R10 2.06408 -0.00005 -0.00000 0.00238 0.00238 2.06646 R11 2.06460 0.00009 -0.00000 0.00088 0.00088 2.06548 R12 2.06187 -0.00017 -0.00000 0.00034 0.00034 2.06221 R13 2.06484 0.00004 0.00000 -0.00041 -0.00041 2.06443 R14 2.53412 -0.00048 -0.00000 -0.00061 -0.00061 2.53351 R15 1.92201 0.00049 0.00001 -0.00053 -0.00052 1.92149 R16 2.94104 -0.00168 -0.00000 -0.01870 -0.01870 2.92234 R17 2.32890 -0.00015 -0.00000 0.00206 0.00206 2.33097 R18 2.89976 -0.00061 -0.00000 -0.00686 -0.00686 2.89289 R19 2.80926 -0.00081 0.00001 0.00508 0.00509 2.81435 R20 2.06110 -0.00099 -0.00001 -0.00235 -0.00235 2.05874 R21 2.63472 -0.00028 -0.00000 -0.00317 -0.00316 2.63156 R22 2.63992 0.00078 0.00000 0.00415 0.00416 2.64409 R23 2.63386 -0.00043 -0.00000 0.00326 0.00326 2.63712 R24 2.04348 0.00025 0.00000 0.00001 0.00001 2.04349 R25 2.62601 0.00032 0.00000 -0.00292 -0.00293 2.62308 R26 2.04795 -0.00014 -0.00000 0.00027 0.00027 2.04822 R27 2.63113 0.00010 0.00000 0.00419 0.00418 2.63530 R28 2.04708 0.00005 0.00000 -0.00001 -0.00001 2.04707 R29 2.62803 -0.00053 -0.00000 -0.00402 -0.00402 2.62400 R30 2.04765 0.00003 -0.00000 -0.00013 -0.00013 2.04751 R31 2.04636 0.00033 0.00000 -0.00058 -0.00058 2.04578 R32 2.76411 0.00402 0.00002 0.04138 0.04141 2.80552 R33 2.56247 0.00158 0.00002 -0.01590 -0.01588 2.54659 R34 2.87382 -0.00164 0.00001 -0.02801 -0.02799 2.84583 R35 2.05391 0.00089 0.00001 0.00509 0.00510 2.05901 R36 2.06601 -0.00069 -0.00001 -0.00250 -0.00251 2.06350 R37 2.62620 0.00235 0.00000 0.02485 0.02489 2.65109 R38 2.64803 -0.00172 0.00000 -0.02509 -0.02508 2.62295 R39 2.63780 -0.00215 0.00000 -0.02009 -0.02007 2.61773 R40 2.04364 0.00150 -0.00000 0.00825 0.00825 2.05189 R41 2.62293 0.00204 -0.00000 0.02072 0.02070 2.64362 R42 2.04752 0.00003 0.00000 -0.00040 -0.00040 2.04712 R43 2.63561 -0.00093 0.00000 -0.01607 -0.01610 2.61951 R44 2.04718 0.00001 -0.00000 0.00092 0.00092 2.04810 R45 2.62295 0.00165 -0.00000 0.01816 0.01815 2.64110 R46 2.04771 0.00001 0.00000 -0.00036 -0.00036 2.04736 R47 2.05004 -0.00029 0.00000 -0.00341 -0.00340 2.04663 R48 2.84889 -0.00070 -0.00001 -0.00274 -0.00275 2.84614 R49 2.33895 -0.00131 -0.00001 0.00336 0.00335 2.34230 R50 2.63881 -0.00075 -0.00000 -0.00569 -0.00569 2.63312 R51 2.63896 -0.00070 -0.00000 0.00517 0.00517 2.64413 R52 2.62936 -0.00023 -0.00000 0.00044 0.00044 2.62979 R53 2.04673 0.00019 -0.00000 0.00045 0.00045 2.04718 R54 2.63057 -0.00001 0.00000 0.00008 0.00007 2.63064 R55 2.04726 -0.00006 -0.00000 0.00016 0.00016 2.04742 R56 2.62973 0.00033 0.00000 0.00261 0.00261 2.63234 R57 2.04697 0.00002 0.00000 0.00037 0.00037 2.04734 R58 2.62902 -0.00007 0.00000 -0.00341 -0.00340 2.62561 R59 2.04725 -0.00005 -0.00000 0.00019 0.00019 2.04744 R60 2.04725 0.00012 -0.00000 -0.00159 -0.00159 2.04566 A1 1.93112 0.00004 -0.00000 0.00140 0.00140 1.93252 A2 1.90749 -0.00001 0.00001 0.00082 0.00083 1.90832 A3 1.92882 0.00058 -0.00000 -0.00294 -0.00295 1.92587 A4 1.91467 0.00030 0.00001 -0.00434 -0.00433 1.91034 A5 1.92782 -0.00079 -0.00000 0.00541 0.00541 1.93324 A6 1.85223 -0.00013 -0.00001 -0.00053 -0.00053 1.85170 A7 1.91096 0.00029 0.00001 -0.00125 -0.00123 1.90973 A8 1.94035 -0.00005 -0.00001 -0.00022 -0.00023 1.94012 A9 1.93221 -0.00006 -0.00000 -0.00130 -0.00130 1.93091 A10 1.89463 -0.00010 -0.00000 -0.00313 -0.00314 1.89150 A11 1.88622 -0.00012 0.00000 0.00009 0.00009 1.88630 A12 1.89827 0.00003 -0.00000 0.00580 0.00580 1.90407 A13 1.92888 0.00025 0.00001 0.00145 0.00145 1.93033 A14 1.93849 -0.00011 -0.00000 -0.00160 -0.00160 1.93688 A15 1.91577 -0.00001 -0.00001 0.00894 0.00892 1.92469 A16 1.90020 -0.00025 -0.00000 -0.00646 -0.00647 1.89373 A17 1.88585 0.00012 0.00000 -0.00186 -0.00187 1.88398 A18 1.89350 -0.00000 0.00000 -0.00063 -0.00064 1.89286 A19 1.93953 -0.00005 -0.00000 0.00052 0.00052 1.94005 A20 1.91840 -0.00021 -0.00000 -0.00166 -0.00167 1.91673 A21 1.93794 0.00001 0.00000 -0.00206 -0.00206 1.93588 A22 1.88730 0.00009 0.00000 -0.00009 -0.00009 1.88721 A23 1.89355 0.00005 -0.00000 0.00383 0.00383 1.89738 A24 1.88553 0.00012 0.00000 -0.00045 -0.00046 1.88507 A25 2.21124 0.00014 -0.00001 0.01361 0.01342 2.22466 A26 2.06083 -0.00022 -0.00000 -0.00331 -0.00348 2.05735 A27 2.00612 0.00017 0.00001 -0.00714 -0.00730 1.99883 A28 2.05172 -0.00289 -0.00001 -0.01186 -0.01194 2.03978 A29 2.18015 0.00115 -0.00000 0.00372 0.00365 2.18380 A30 2.05030 0.00180 0.00001 0.00908 0.00902 2.05932 A31 1.98281 0.00150 -0.00000 0.00213 0.00215 1.98496 A32 2.04446 -0.00411 -0.00000 -0.01820 -0.01820 2.02626 A33 1.77599 0.00052 0.00000 0.00169 0.00167 1.77767 A34 1.95559 0.00240 0.00001 0.01139 0.01139 1.96698 A35 1.85868 -0.00090 -0.00001 0.00279 0.00274 1.86142 A36 1.81756 0.00052 -0.00000 0.00111 0.00105 1.81861 A37 2.13937 -0.00031 -0.00000 0.00014 0.00007 2.13944 A38 2.07439 0.00026 -0.00000 -0.00302 -0.00309 2.07130 A39 2.06705 0.00005 0.00000 0.00413 0.00411 2.07116 A40 2.10869 -0.00023 -0.00001 -0.00213 -0.00216 2.10653 A41 2.10109 -0.00000 0.00000 -0.00076 -0.00080 2.10029 A42 2.07340 0.00023 0.00000 0.00295 0.00291 2.07631 A43 2.09990 0.00020 0.00000 -0.00159 -0.00159 2.09831 A44 2.08617 -0.00022 -0.00000 0.00150 0.00150 2.08766 A45 2.09711 0.00002 0.00000 0.00008 0.00008 2.09719 A46 2.08181 0.00016 0.00000 0.00349 0.00347 2.08528 A47 2.10033 0.00003 0.00000 -0.00106 -0.00106 2.09927 A48 2.10105 -0.00019 -0.00000 -0.00241 -0.00241 2.09864 A49 2.09968 -0.00039 -0.00001 -0.00159 -0.00160 2.09807 A50 2.09761 0.00008 0.00000 -0.00211 -0.00211 2.09551 A51 2.08588 0.00030 0.00001 0.00368 0.00369 2.08957 A52 2.10916 0.00021 0.00001 -0.00215 -0.00216 2.10701 A53 2.10026 -0.00063 -0.00002 -0.00924 -0.00930 2.09096 A54 2.07376 0.00043 0.00001 0.01135 0.01132 2.08509 A55 2.02124 -0.00097 0.00003 -0.01268 -0.01288 2.00837 A56 2.11909 -0.00243 -0.00000 -0.01646 -0.01668 2.10241 A57 2.14259 0.00340 -0.00003 0.02827 0.02795 2.17055 A58 2.03120 -0.00538 0.00003 -0.05004 -0.05016 1.98104 A59 1.88516 0.00074 0.00003 0.00305 0.00323 1.88839 A60 1.88943 0.00226 -0.00004 0.00590 0.00560 1.89503 A61 1.89542 0.00241 -0.00000 0.02276 0.02257 1.91799 A62 1.90309 0.00052 -0.00001 0.00673 0.00631 1.90940 A63 1.85140 -0.00015 -0.00001 0.01737 0.01710 1.86850 A64 2.16105 -0.00648 0.00002 -0.08487 -0.08508 2.07598 A65 2.04895 0.00621 -0.00001 0.07773 0.07703 2.12598 A66 2.07255 0.00027 -0.00000 0.00534 0.00497 2.07753 A67 2.10348 0.00012 0.00000 0.00143 0.00147 2.10496 A68 2.09654 0.00006 0.00001 -0.00384 -0.00392 2.09262 A69 2.08315 -0.00018 -0.00001 0.00250 0.00238 2.08553 A70 2.10146 -0.00038 0.00000 -0.00849 -0.00847 2.09298 A71 2.08523 0.00020 -0.00000 0.01047 0.01043 2.09566 A72 2.09650 0.00019 0.00000 -0.00196 -0.00199 2.09451 A73 2.08508 0.00036 -0.00000 0.00636 0.00620 2.09128 A74 2.10027 -0.00026 -0.00000 -0.00363 -0.00376 2.09650 A75 2.09783 -0.00010 0.00000 -0.00259 -0.00272 2.09511 A76 2.09541 -0.00018 0.00000 0.00011 0.00008 2.09550 A77 2.09630 0.00003 0.00000 -0.00014 -0.00014 2.09615 A78 2.09147 0.00015 -0.00000 -0.00001 -0.00001 2.09145 A79 2.10836 -0.00018 0.00000 -0.00464 -0.00466 2.10370 A80 2.08630 0.00004 0.00000 -0.00235 -0.00236 2.08395 A81 2.08852 0.00014 -0.00000 0.00701 0.00699 2.09551 A82 2.08176 0.00118 -0.00001 0.00775 0.00770 2.08946 A83 2.12950 -0.00026 0.00002 -0.01726 -0.01728 2.11222 A84 2.07182 -0.00093 -0.00001 0.00928 0.00923 2.08106 A85 2.08492 0.00052 -0.00000 0.01979 0.01979 2.10470 A86 2.10635 -0.00095 -0.00000 -0.01838 -0.01839 2.08795 A87 2.08736 0.00044 0.00001 -0.00097 -0.00095 2.08641 A88 2.09575 0.00003 -0.00000 0.00043 0.00042 2.09618 A89 2.09467 -0.00005 -0.00000 -0.00087 -0.00089 2.09379 A90 2.09276 0.00002 0.00001 0.00044 0.00043 2.09319 A91 2.09784 -0.00015 -0.00000 0.00024 0.00023 2.09807 A92 2.08859 0.00008 0.00000 0.00063 0.00063 2.08922 A93 2.09673 0.00007 -0.00000 -0.00086 -0.00086 2.09587 A94 2.09128 -0.00005 0.00000 0.00096 0.00095 2.09223 A95 2.09640 -0.00004 -0.00000 -0.00072 -0.00072 2.09568 A96 2.09550 0.00009 0.00000 -0.00022 -0.00022 2.09528 A97 2.09777 -0.00014 -0.00000 -0.00319 -0.00318 2.09458 A98 2.09746 0.00004 0.00000 -0.00310 -0.00310 2.09436 A99 2.08795 0.00010 -0.00000 0.00628 0.00628 2.09424 A100 2.09617 -0.00014 -0.00000 0.00261 0.00258 2.09875 A101 2.09432 0.00014 0.00000 0.00046 0.00041 2.09473 A102 2.09266 -0.00000 0.00000 -0.00293 -0.00298 2.08968 D1 -1.02008 -0.00041 -0.00002 0.00577 0.00574 -1.01434 D2 1.07325 -0.00037 -0.00002 0.00092 0.00090 1.07415 D3 -3.09791 -0.00040 -0.00003 0.00724 0.00721 -3.09071 D4 1.09007 -0.00001 -0.00001 0.00180 0.00179 1.09186 D5 -3.09979 0.00003 -0.00001 -0.00304 -0.00305 -3.10284 D6 -0.98777 -0.00001 -0.00002 0.00328 0.00325 -0.98451 D7 3.12219 0.00017 -0.00001 -0.00005 -0.00006 3.12213 D8 -1.06767 0.00021 -0.00001 -0.00489 -0.00490 -1.07257 D9 1.04436 0.00017 -0.00002 0.00142 0.00140 1.04576 D10 3.06173 0.00033 0.00008 0.04702 0.04710 3.10884 D11 -1.11049 0.00011 0.00008 0.03877 0.03885 -1.07164 D12 0.98338 0.00003 0.00008 0.04280 0.04287 1.02625 D13 0.95585 0.00011 0.00007 0.04792 0.04799 1.00384 D14 3.06681 -0.00010 0.00007 0.03968 0.03974 3.10655 D15 -1.12250 -0.00018 0.00007 0.04370 0.04376 -1.07875 D16 -1.07996 0.00055 0.00007 0.04797 0.04805 -1.03190 D17 1.03100 0.00033 0.00007 0.03973 0.03980 1.07081 D18 3.12488 0.00026 0.00007 0.04375 0.04382 -3.11449 D19 -3.13358 0.00009 -0.00001 -0.00259 -0.00261 -3.13619 D20 -1.04508 0.00003 -0.00001 -0.00346 -0.00347 -1.04855 D21 1.04022 0.00006 -0.00001 -0.00640 -0.00641 1.03381 D22 -1.01345 0.00033 -0.00001 -0.00307 -0.00308 -1.01652 D23 1.07506 0.00027 -0.00000 -0.00394 -0.00394 1.07112 D24 -3.12283 0.00030 -0.00000 -0.00688 -0.00688 -3.12971 D25 1.06938 -0.00052 -0.00001 0.00075 0.00074 1.07013 D26 -3.12529 -0.00058 -0.00001 -0.00011 -0.00012 -3.12541 D27 -1.04000 -0.00055 -0.00001 -0.00306 -0.00306 -1.04306 D28 1.00655 0.00071 0.00013 0.05506 0.05520 1.06175 D29 -2.02191 -0.00024 0.00010 0.02000 0.02009 -2.00182 D30 -1.13629 0.00080 0.00014 0.05158 0.05173 -1.08455 D31 2.11844 -0.00015 0.00011 0.01652 0.01663 2.13507 D32 3.07271 0.00094 0.00013 0.05417 0.05432 3.12703 D33 0.04425 -0.00001 0.00011 0.01911 0.01921 0.06346 D34 -3.06162 -0.00144 -0.00004 -0.05750 -0.05751 -3.11913 D35 0.03018 0.00015 -0.00001 -0.03431 -0.03432 -0.00414 D36 -0.03010 -0.00054 -0.00001 -0.02323 -0.02324 -0.05334 D37 3.06170 0.00105 0.00001 -0.00004 -0.00005 3.06165 D38 1.36441 0.00171 0.00004 0.06903 0.06909 1.43349 D39 -0.96010 0.00073 0.00002 0.06856 0.06858 -0.89152 D40 -2.92833 0.00158 0.00002 0.07415 0.07418 -2.85415 D41 -1.73117 0.00025 0.00001 0.04770 0.04771 -1.68346 D42 2.22751 -0.00073 -0.00001 0.04723 0.04721 2.27472 D43 0.25928 0.00012 -0.00000 0.05282 0.05281 0.31209 D44 0.04509 0.00115 0.00002 -0.00716 -0.00711 0.03798 D45 3.11157 0.00113 -0.00000 0.01287 0.01285 3.12443 D46 2.41118 -0.00097 0.00003 -0.02040 -0.02036 2.39083 D47 -0.80552 -0.00099 0.00001 -0.00036 -0.00039 -0.80591 D48 -1.89539 0.00033 0.00003 -0.01184 -0.01178 -1.90717 D49 1.17109 0.00030 0.00000 0.00819 0.00818 1.17928 D50 -1.85291 0.00093 -0.00002 0.05776 0.05806 -1.79484 D51 1.31253 0.00098 0.00001 0.09730 0.09694 1.40947 D52 2.09371 0.00030 -0.00003 0.06113 0.06148 2.15519 D53 -1.02403 0.00035 -0.00000 0.10068 0.10035 -0.92368 D54 0.09178 -0.00004 -0.00002 0.05196 0.05228 0.14407 D55 -3.02596 0.00001 0.00001 0.09150 0.09116 -2.93481 D56 3.07684 0.00010 -0.00001 0.00895 0.00893 3.08577 D57 -0.06050 -0.00011 -0.00001 -0.00737 -0.00736 -0.06785 D58 0.01005 0.00012 0.00001 -0.01072 -0.01074 -0.00068 D59 -3.12728 -0.00009 0.00001 -0.02703 -0.02702 3.12888 D60 -3.08325 -0.00006 0.00002 -0.00758 -0.00753 -3.09078 D61 0.06139 -0.00006 0.00001 0.00711 0.00704 0.06843 D62 -0.01362 -0.00010 -0.00001 0.01146 0.01148 -0.00214 D63 3.13101 -0.00010 -0.00002 0.02614 0.02606 -3.12612 D64 0.00028 -0.00009 -0.00001 -0.00062 -0.00061 -0.00032 D65 3.13863 -0.00009 -0.00000 -0.00370 -0.00369 3.13494 D66 3.13769 0.00012 -0.00001 0.01544 0.01545 -3.13005 D67 -0.00715 0.00011 -0.00000 0.01236 0.01236 0.00522 D68 -0.00724 0.00004 -0.00000 0.01134 0.01135 0.00411 D69 3.13738 0.00003 0.00000 0.00624 0.00623 -3.13958 D70 3.13762 0.00004 -0.00001 0.01444 0.01445 -3.13112 D71 -0.00095 0.00003 -0.00000 0.00934 0.00933 0.00838 D72 0.00370 -0.00001 0.00001 -0.01060 -0.01061 -0.00691 D73 -3.13210 -0.00003 0.00000 -0.00740 -0.00744 -3.13954 D74 -3.14092 -0.00001 0.00000 -0.00549 -0.00549 3.13677 D75 0.00646 -0.00002 -0.00000 -0.00230 -0.00232 0.00415 D76 0.00687 0.00004 0.00000 -0.00090 -0.00090 0.00598 D77 -3.13771 0.00004 0.00001 -0.01540 -0.01546 3.13001 D78 -3.14047 0.00006 0.00000 -0.00410 -0.00408 3.13863 D79 -0.00187 0.00006 0.00001 -0.01859 -0.01864 -0.02052 D80 1.19085 -0.00043 0.00088 -0.01402 -0.01293 1.17792 D81 -2.95629 -0.00043 0.00092 -0.01663 -0.01539 -2.97168 D82 -0.95876 0.00092 0.00090 0.00822 0.00927 -0.94949 D83 -1.97495 -0.00057 0.00084 -0.05483 -0.05422 -2.02917 D84 0.16110 -0.00057 0.00089 -0.05744 -0.05669 0.10441 D85 2.15863 0.00078 0.00087 -0.03259 -0.03202 2.12661 D86 3.01082 -0.00032 -0.00006 -0.07251 -0.07266 2.93816 D87 -0.11497 -0.00011 -0.00008 -0.05551 -0.05581 -0.17078 D88 -0.10524 -0.00020 -0.00003 -0.02955 -0.02936 -0.13460 D89 3.05215 0.00001 -0.00004 -0.01255 -0.01251 3.03964 D90 0.72803 -0.00007 -0.00157 0.14130 0.13948 0.86751 D91 -2.45233 -0.00023 -0.00151 0.08652 0.08495 -2.36738 D92 -1.40264 0.00085 -0.00163 0.15458 0.15306 -1.24958 D93 1.70019 0.00068 -0.00157 0.09980 0.09853 1.79872 D94 2.87053 -0.00056 -0.00161 0.11812 0.11637 2.98689 D95 -0.30983 -0.00073 -0.00155 0.06334 0.06184 -0.24799 D96 3.10853 -0.00036 0.00006 -0.08579 -0.08347 3.02507 D97 -0.02781 -0.00060 0.00007 -0.10438 -0.10246 -0.13027 D98 0.00620 -0.00031 -0.00000 -0.03178 -0.03205 -0.02586 D99 -3.13015 -0.00055 0.00001 -0.05037 -0.05104 3.10200 D100 -3.10660 0.00066 -0.00007 0.08771 0.08994 -3.01666 D101 0.03749 0.00053 -0.00008 0.07754 0.07939 0.11688 D102 -0.00174 0.00033 -0.00001 0.03360 0.03330 0.03156 D103 -3.14084 0.00020 -0.00002 0.02343 0.02275 -3.11809 D104 -0.00621 0.00014 0.00001 0.00982 0.01017 0.00396 D105 3.13818 -0.00003 0.00001 -0.00152 -0.00162 3.13656 D106 3.13017 0.00038 -0.00000 0.02826 0.02907 -3.12394 D107 -0.00862 0.00021 -0.00000 0.01692 0.01728 0.00865 D108 0.00162 0.00002 -0.00001 0.01112 0.01085 0.01247 D109 -3.13478 -0.00026 -0.00000 -0.02034 -0.02057 3.12783 D110 3.14040 0.00019 -0.00001 0.02256 0.02265 -3.12013 D111 0.00399 -0.00009 -0.00001 -0.00891 -0.00877 -0.00477 D112 0.00282 0.00000 -0.00001 -0.00939 -0.00963 -0.00681 D113 3.13953 -0.00013 0.00002 -0.01887 -0.01865 3.12088 D114 3.13923 0.00028 -0.00001 0.02203 0.02176 -3.12219 D115 -0.00724 0.00015 0.00001 0.01255 0.01274 0.00550 D116 -0.00277 -0.00018 0.00002 -0.01316 -0.01273 -0.01550 D117 3.13632 -0.00005 0.00003 -0.00299 -0.00212 3.13421 D118 -3.13949 -0.00005 -0.00001 -0.00370 -0.00373 3.13997 D119 -0.00040 0.00008 0.00000 0.00647 0.00688 0.00648 D120 1.85087 0.00038 0.00005 0.14087 0.14099 1.99186 D121 -1.39359 0.00050 0.00004 0.14592 0.14603 -1.24756 D122 -1.30599 0.00018 0.00007 0.12419 0.12419 -1.18180 D123 1.73273 0.00030 0.00006 0.12924 0.12923 1.86196 D124 3.05833 -0.00001 -0.00000 -0.00094 -0.00089 3.05744 D125 -0.08219 0.00001 0.00000 -0.01072 -0.01066 -0.09285 D126 0.01848 -0.00004 0.00001 -0.00488 -0.00488 0.01360 D127 -3.12204 -0.00003 0.00001 -0.01466 -0.01466 -3.13670 D128 -3.04183 -0.00021 -0.00001 -0.00226 -0.00223 -3.04406 D129 0.09086 -0.00005 -0.00002 0.01431 0.01434 0.10520 D130 -0.00325 -0.00009 -0.00001 0.00401 0.00399 0.00074 D131 3.12944 0.00007 -0.00003 0.02058 0.02055 -3.13319 D132 -0.01907 0.00011 0.00001 -0.00069 -0.00066 -0.01974 D133 3.13065 0.00002 0.00000 -0.00119 -0.00118 3.12947 D134 3.12145 0.00010 0.00001 0.00907 0.00911 3.13055 D135 -0.01201 0.00000 -0.00000 0.00857 0.00859 -0.00343 D136 0.00433 -0.00006 -0.00001 0.00713 0.00711 0.01144 D137 -3.13115 -0.00013 -0.00001 0.00292 0.00291 -3.12824 D138 3.13775 0.00004 -0.00001 0.00763 0.00764 -3.13779 D139 0.00227 -0.00003 -0.00000 0.00343 0.00344 0.00571 D140 0.01095 -0.00008 0.00001 -0.00804 -0.00803 0.00291 D141 -3.13276 -0.00003 0.00001 -0.00759 -0.00757 -3.14033 D142 -3.13676 -0.00001 0.00000 -0.00384 -0.00383 -3.14059 D143 0.00272 0.00004 0.00001 -0.00339 -0.00337 -0.00065 D144 -0.01146 0.00015 0.00001 0.00246 0.00248 -0.00899 D145 3.13902 -0.00002 0.00003 -0.01411 -0.01406 3.12496 D146 3.13223 0.00010 0.00000 0.00203 0.00203 3.13426 D147 -0.00047 -0.00006 0.00002 -0.01455 -0.01450 -0.01498 Item Value Threshold Converged? Maximum Force 0.006482 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.917598 0.001800 NO RMS Displacement 0.225936 0.001200 NO Predicted change in Energy=-2.406018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912941 0.807478 1.960515 2 6 0 -4.295979 0.174994 1.733457 3 1 0 -5.018594 0.627069 2.416438 4 1 0 -4.640128 0.337677 0.712219 5 1 0 -4.265927 -0.898279 1.933672 6 6 0 -2.969310 2.327234 1.749968 7 1 0 -1.994756 2.778076 1.943845 8 1 0 -3.264807 2.568541 0.731163 9 1 0 -3.691655 2.778317 2.435922 10 6 0 -2.445467 0.506829 3.389923 11 1 0 -1.465025 0.948601 3.585457 12 1 0 -3.154866 0.923875 4.106656 13 1 0 -2.385190 -0.570274 3.562139 14 7 0 -1.907734 0.188025 1.059742 15 6 0 -1.909317 0.179874 -0.280907 16 6 0 -0.749000 -0.569127 -0.976697 17 6 0 -0.963076 -2.081773 -1.074589 18 6 0 -2.121204 -2.706285 -0.618579 19 6 0 -2.303697 -4.079483 -0.787265 20 6 0 -1.328361 -4.842092 -1.414880 21 6 0 -0.163303 -4.225964 -1.870703 22 6 0 0.014942 -2.858908 -1.704887 23 1 0 0.928724 -2.394835 -2.053627 24 1 0 0.603377 -4.811811 -2.363606 25 1 0 -1.469921 -5.907790 -1.547957 26 1 0 -3.209162 -4.548568 -0.420025 27 1 0 -2.889344 -2.133626 -0.117198 28 7 0 0.624894 -0.211026 -0.527070 29 6 0 1.375395 0.680625 -1.446743 30 6 0 0.800394 2.069412 -1.539074 31 6 0 0.517349 2.767150 -0.355369 32 6 0 0.118593 4.093121 -0.396466 33 6 0 -0.009090 4.745522 -1.627366 34 6 0 0.249881 4.057318 -2.802450 35 6 0 0.645361 2.717615 -2.756595 36 1 0 0.841066 2.177946 -3.674971 37 1 0 0.133831 4.552556 -3.759036 38 1 0 -0.333149 5.779098 -1.664068 39 1 0 -0.102300 4.622276 0.522618 40 1 0 0.598254 2.262734 0.602760 41 1 0 2.408989 0.729240 -1.105409 42 1 0 1.386981 0.226100 -2.439539 43 6 0 1.134949 -0.743272 0.601015 44 6 0 2.601664 -0.584966 0.904427 45 6 0 3.022160 0.168636 1.998405 46 6 0 4.372841 0.226294 2.328499 47 6 0 5.307267 -0.486665 1.582568 48 6 0 4.890182 -1.249242 0.494040 49 6 0 3.544221 -1.294653 0.152278 50 1 0 3.227058 -1.876328 -0.703821 51 1 0 5.615609 -1.805859 -0.087183 52 1 0 6.356746 -0.450052 1.849068 53 1 0 4.693944 0.823321 3.173670 54 1 0 2.297682 0.717104 2.588232 55 8 0 0.422327 -1.392890 1.379800 56 1 0 -0.807978 -0.179123 -1.992225 57 8 0 -2.773577 0.697471 -0.992706 58 1 0 -1.156302 -0.349650 1.484187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1550816 0.1474132 0.1094913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.6521987435 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.02D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.24D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981756 0.010447 -0.026326 -0.188023 Ang= 21.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46736427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2539 1084. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-12 for 2087 2073. Error on total polarization charges = 0.02394 SCF Done: E(RB3LYP) = -1267.99773110 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000673134 -0.000994728 0.001275306 2 6 0.000618240 0.000924950 -0.000171104 3 1 -0.000075878 -0.000194392 0.000269529 4 1 -0.000128807 -0.000525030 -0.000294646 5 1 -0.000434904 0.000256818 0.000122739 6 6 -0.000377687 0.000647848 -0.000329090 7 1 -0.000202966 0.000011414 -0.000473137 8 1 -0.000458631 0.000949757 0.000486157 9 1 -0.001136291 -0.000871627 0.000123398 10 6 0.000190378 -0.000203623 -0.000114147 11 1 -0.000204608 -0.000181842 0.000216001 12 1 -0.000200012 0.000103890 -0.000218718 13 1 0.000066241 -0.000332355 -0.000325891 14 7 0.000042552 0.000209476 -0.001753562 15 6 0.002794690 0.001990862 0.003167842 16 6 -0.001562575 -0.000265748 -0.001949808 17 6 -0.000656077 -0.000112823 -0.001632291 18 6 -0.001093845 -0.000629752 0.000819574 19 6 0.001487105 0.001358082 -0.000356450 20 6 -0.001116361 -0.000114300 -0.001142820 21 6 -0.000636664 -0.000269635 0.001068467 22 6 0.001302987 -0.000513214 0.001609253 23 1 -0.001078697 0.000748223 0.000222236 24 1 0.000070110 -0.000182855 -0.000207482 25 1 -0.000079401 -0.000137973 -0.000141664 26 1 0.000052684 0.000332906 -0.000136458 27 1 0.000203386 0.000388552 0.000512760 28 7 -0.006127128 0.010367316 0.001842725 29 6 -0.003855425 -0.005229498 0.004238261 30 6 0.012182449 -0.003492244 -0.004113624 31 6 -0.001209969 0.000391019 0.000026268 32 6 -0.000721807 0.004450897 0.001480202 33 6 0.003697899 -0.001903335 0.000653934 34 6 -0.003381644 -0.001790628 0.001370484 35 6 -0.000521645 0.002615419 -0.000700365 36 1 -0.001090013 0.000956330 -0.000478306 37 1 -0.000295132 -0.000096911 -0.000058711 38 1 0.000061479 -0.000231431 -0.000776249 39 1 0.000074295 0.000048699 -0.000193730 40 1 -0.000995505 0.001987397 -0.001011281 41 1 0.000808646 -0.000005164 0.001584256 42 1 -0.000920615 -0.001259391 -0.000236574 43 6 0.002321971 -0.006196554 -0.001377891 44 6 -0.004337091 -0.000442493 0.000177061 45 6 0.001153448 0.000108082 0.000372683 46 6 -0.000126981 -0.000334883 -0.000078384 47 6 0.000020058 -0.000001745 0.000172948 48 6 0.000961973 -0.000487388 -0.001300918 49 6 0.001456430 0.001592038 0.000439582 50 1 -0.000464335 -0.000707713 0.000412616 51 1 -0.000045494 0.000054205 0.000460769 52 1 0.000029766 0.000219050 0.000055638 53 1 -0.000089541 0.000065386 0.000146108 54 1 0.000105339 -0.000459474 0.000144457 55 8 0.002489008 -0.000130077 -0.003768167 56 1 -0.000516321 -0.000155697 -0.000103832 57 8 0.000575013 -0.001048761 -0.000637211 58 1 0.000702770 -0.001275332 0.000611258 ------------------------------------------------------------------- Cartesian Forces: Max 0.012182449 RMS 0.001901938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009530562 RMS 0.001404275 Search for a local minimum. Step number 54 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 54 53 DE= 1.96D-04 DEPred=-2.41D-03 R=-8.16D-02 Trust test=-8.16D-02 RLast= 5.78D-01 DXMaxT set to 1.22D-01 ITU= -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 ITU= 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00192 0.00225 0.00324 0.00358 Eigenvalues --- 0.00404 0.00602 0.00864 0.00937 0.01331 Eigenvalues --- 0.01577 0.01758 0.01836 0.01969 0.02057 Eigenvalues --- 0.02149 0.02232 0.02256 0.02265 0.02270 Eigenvalues --- 0.02282 0.02286 0.02290 0.02294 0.02296 Eigenvalues --- 0.02297 0.02300 0.02301 0.02303 0.02304 Eigenvalues --- 0.02306 0.02309 0.02312 0.02314 0.02316 Eigenvalues --- 0.02354 0.02366 0.02509 0.02693 0.03067 Eigenvalues --- 0.04544 0.04628 0.04857 0.05464 0.05501 Eigenvalues --- 0.05520 0.05585 0.05638 0.05703 0.05735 Eigenvalues --- 0.05865 0.06021 0.06170 0.06502 0.06892 Eigenvalues --- 0.06991 0.07536 0.10270 0.14777 0.15016 Eigenvalues --- 0.15308 0.15597 0.15680 0.15747 0.15861 Eigenvalues --- 0.15950 0.15969 0.15987 0.15994 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16008 0.16011 0.16017 0.16026 Eigenvalues --- 0.16048 0.16081 0.16134 0.16183 0.16383 Eigenvalues --- 0.16639 0.19209 0.21378 0.21976 0.21997 Eigenvalues --- 0.22017 0.22032 0.22069 0.22184 0.22368 Eigenvalues --- 0.23152 0.23263 0.23715 0.23794 0.24732 Eigenvalues --- 0.25187 0.25505 0.26921 0.27069 0.27855 Eigenvalues --- 0.29196 0.29421 0.29761 0.30023 0.31403 Eigenvalues --- 0.32270 0.33044 0.33759 0.33987 0.34478 Eigenvalues --- 0.34822 0.34984 0.35051 0.35072 0.35109 Eigenvalues --- 0.35182 0.35199 0.35231 0.35275 0.35447 Eigenvalues --- 0.35798 0.35897 0.35915 0.35961 0.35962 Eigenvalues --- 0.35976 0.35988 0.36003 0.36007 0.36011 Eigenvalues --- 0.36016 0.36033 0.36082 0.36251 0.36318 Eigenvalues --- 0.37218 0.40627 0.42025 0.42908 0.43436 Eigenvalues --- 0.43553 0.43715 0.43843 0.44293 0.44666 Eigenvalues --- 0.45812 0.46716 0.47421 0.47900 0.48018 Eigenvalues --- 0.48123 0.48166 0.48414 0.48510 0.48544 Eigenvalues --- 0.49005 0.50905 0.52550 0.57767 0.64340 Eigenvalues --- 0.74980 0.93728 0.94385 RFO step: Lambda=-9.42194831D-04 EMin= 4.76752172D-06 Quartic linear search produced a step of -0.51998. Iteration 1 RMS(Cart)= 0.12834401 RMS(Int)= 0.00466592 Iteration 2 RMS(Cart)= 0.00904954 RMS(Int)= 0.00006918 Iteration 3 RMS(Cart)= 0.00006295 RMS(Int)= 0.00006640 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90575 -0.00014 -0.00114 -0.00159 -0.00273 2.90302 R2 2.90131 -0.00038 -0.00039 0.00054 0.00015 2.90146 R3 2.89821 0.00056 0.00258 0.00026 0.00284 2.90105 R4 2.80645 -0.00121 -0.00079 -0.00088 -0.00167 2.80478 R5 2.06405 0.00005 -0.00042 -0.00023 -0.00066 2.06339 R6 2.05957 -0.00043 -0.00045 -0.00107 -0.00152 2.05805 R7 2.06396 -0.00001 -0.00009 0.00002 -0.00007 2.06389 R8 2.06197 0.00043 0.00057 -0.00063 -0.00006 2.06191 R9 2.05582 0.00115 0.00180 0.00028 0.00208 2.05790 R10 2.06646 -0.00095 -0.00124 -0.00144 -0.00268 2.06378 R11 2.06548 -0.00026 -0.00046 -0.00031 -0.00077 2.06472 R12 2.06221 -0.00028 -0.00017 -0.00058 -0.00075 2.06146 R13 2.06443 0.00021 0.00022 -0.00059 -0.00038 2.06405 R14 2.53351 0.00027 0.00032 -0.00086 -0.00054 2.53296 R15 1.92149 0.00043 0.00027 -0.00162 -0.00135 1.92014 R16 2.92234 0.00298 0.00973 0.00099 0.01072 2.93306 R17 2.33097 -0.00122 -0.00107 -0.00040 -0.00147 2.32950 R18 2.89289 0.00052 0.00357 -0.00124 0.00233 2.89522 R19 2.81435 0.00066 -0.00265 -0.00679 -0.00944 2.80491 R20 2.05874 0.00011 0.00122 0.00085 0.00208 2.06082 R21 2.63156 0.00013 0.00164 -0.00025 0.00139 2.63295 R22 2.64409 -0.00031 -0.00217 -0.00082 -0.00299 2.64110 R23 2.63712 -0.00132 -0.00169 -0.00165 -0.00335 2.63378 R24 2.04349 0.00050 -0.00000 -0.00017 -0.00017 2.04332 R25 2.62308 0.00104 0.00152 0.00047 0.00200 2.62508 R26 2.04822 -0.00026 -0.00014 -0.00042 -0.00056 2.04766 R27 2.63530 -0.00119 -0.00217 -0.00226 -0.00443 2.63088 R28 2.04707 0.00009 0.00001 -0.00016 -0.00015 2.04692 R29 2.62400 0.00045 0.00209 0.00132 0.00341 2.62742 R30 2.04751 0.00008 0.00007 -0.00004 0.00003 2.04755 R31 2.04578 0.00038 0.00030 0.00077 0.00107 2.04685 R32 2.80552 -0.00480 -0.02153 -0.00167 -0.02320 2.78233 R33 2.54659 0.00853 0.00826 0.00239 0.01065 2.55724 R34 2.84583 0.00628 0.01456 -0.00192 0.01263 2.85846 R35 2.05901 -0.00151 -0.00265 -0.00428 -0.00693 2.05208 R36 2.06350 0.00052 0.00130 0.00185 0.00315 2.06665 R37 2.65109 -0.00153 -0.01294 0.00100 -0.01195 2.63914 R38 2.62295 0.00306 0.01304 -0.00234 0.01071 2.63366 R39 2.61773 0.00248 0.01044 -0.00152 0.00890 2.62663 R40 2.05189 -0.00212 -0.00429 0.00008 -0.00421 2.04768 R41 2.64362 -0.00290 -0.01076 0.00167 -0.00910 2.63453 R42 2.04712 0.00007 0.00021 -0.00030 -0.00009 2.04703 R43 2.61951 0.00186 0.00837 -0.00136 0.00702 2.62653 R44 2.04810 -0.00020 -0.00048 -0.00038 -0.00086 2.04724 R45 2.64110 -0.00231 -0.00944 0.00100 -0.00842 2.63267 R46 2.04736 0.00002 0.00019 -0.00028 -0.00010 2.04726 R47 2.04663 0.00117 0.00177 -0.00039 0.00138 2.04802 R48 2.84614 -0.00090 0.00143 -0.00287 -0.00144 2.84470 R49 2.34230 -0.00130 -0.00174 -0.00045 -0.00220 2.34010 R50 2.63312 0.00076 0.00296 0.00312 0.00608 2.63919 R51 2.64413 -0.00152 -0.00269 -0.00217 -0.00486 2.63927 R52 2.62979 -0.00027 -0.00023 -0.00169 -0.00192 2.62787 R53 2.04718 0.00010 -0.00023 0.00025 0.00002 2.04720 R54 2.63064 -0.00040 -0.00004 -0.00017 -0.00021 2.63043 R55 2.04742 -0.00016 -0.00009 -0.00027 -0.00036 2.04706 R56 2.63234 -0.00023 -0.00136 -0.00095 -0.00230 2.63004 R57 2.04734 -0.00010 -0.00019 -0.00048 -0.00067 2.04667 R58 2.62561 0.00087 0.00177 0.00027 0.00204 2.62765 R59 2.04744 -0.00017 -0.00010 -0.00023 -0.00033 2.04711 R60 2.04566 0.00054 0.00083 0.00175 0.00257 2.04823 A1 1.93252 -0.00021 -0.00073 0.00102 0.00029 1.93281 A2 1.90832 0.00009 -0.00043 0.00299 0.00254 1.91086 A3 1.92587 0.00027 0.00153 0.00289 0.00441 1.93028 A4 1.91034 0.00067 0.00225 -0.00061 0.00164 1.91198 A5 1.93324 -0.00080 -0.00281 -0.00799 -0.01080 1.92244 A6 1.85170 -0.00001 0.00027 0.00183 0.00209 1.85379 A7 1.90973 0.00056 0.00064 -0.00159 -0.00095 1.90877 A8 1.94012 -0.00024 0.00012 0.00042 0.00054 1.94066 A9 1.93091 0.00009 0.00068 -0.00036 0.00031 1.93123 A10 1.89150 0.00003 0.00163 0.00187 0.00350 1.89499 A11 1.88630 -0.00014 -0.00005 -0.00040 -0.00045 1.88586 A12 1.90407 -0.00029 -0.00301 0.00010 -0.00291 1.90116 A13 1.93033 0.00003 -0.00075 -0.00199 -0.00274 1.92759 A14 1.93688 0.00042 0.00083 0.00058 0.00141 1.93830 A15 1.92469 -0.00156 -0.00464 0.00052 -0.00411 1.92058 A16 1.89373 -0.00002 0.00336 0.00048 0.00385 1.89758 A17 1.88398 0.00077 0.00097 0.00186 0.00284 1.88681 A18 1.89286 0.00040 0.00033 -0.00141 -0.00107 1.89179 A19 1.94005 -0.00008 -0.00027 -0.00115 -0.00142 1.93863 A20 1.91673 -0.00005 0.00087 0.00014 0.00101 1.91774 A21 1.93588 0.00052 0.00107 0.00133 0.00240 1.93827 A22 1.88721 0.00001 0.00005 -0.00165 -0.00161 1.88560 A23 1.89738 -0.00034 -0.00199 0.00016 -0.00183 1.89555 A24 1.88507 -0.00008 0.00024 0.00116 0.00139 1.88647 A25 2.22466 -0.00284 -0.00698 0.00065 -0.00629 2.21838 A26 2.05735 0.00024 0.00181 -0.00121 0.00064 2.05799 A27 1.99883 0.00258 0.00379 0.00062 0.00446 2.00328 A28 2.03978 0.00042 0.00621 -0.00513 0.00111 2.04089 A29 2.18380 -0.00091 -0.00190 0.00361 0.00175 2.18555 A30 2.05932 0.00048 -0.00469 0.00168 -0.00297 2.05634 A31 1.98496 -0.00174 -0.00112 -0.00146 -0.00261 1.98235 A32 2.02626 -0.00048 0.00946 -0.00362 0.00584 2.03211 A33 1.77767 0.00113 -0.00087 -0.00236 -0.00322 1.77445 A34 1.96698 0.00269 -0.00592 0.00754 0.00162 1.96861 A35 1.86142 -0.00104 -0.00143 0.00034 -0.00108 1.86034 A36 1.81861 -0.00077 -0.00055 -0.00133 -0.00184 1.81678 A37 2.13944 -0.00126 -0.00004 -0.00048 -0.00049 2.13895 A38 2.07130 0.00186 0.00161 0.00121 0.00285 2.07415 A39 2.07116 -0.00063 -0.00214 -0.00058 -0.00272 2.06844 A40 2.10653 0.00009 0.00112 0.00117 0.00229 2.10882 A41 2.10029 0.00000 0.00042 -0.00126 -0.00082 2.09947 A42 2.07631 -0.00010 -0.00151 0.00003 -0.00145 2.07486 A43 2.09831 0.00054 0.00083 -0.00024 0.00058 2.09889 A44 2.08766 -0.00049 -0.00078 0.00051 -0.00027 2.08740 A45 2.09719 -0.00005 -0.00004 -0.00028 -0.00031 2.09688 A46 2.08528 -0.00045 -0.00180 -0.00069 -0.00250 2.08278 A47 2.09927 0.00036 0.00055 0.00028 0.00083 2.10009 A48 2.09864 0.00008 0.00125 0.00042 0.00167 2.10031 A49 2.09807 -0.00020 0.00083 0.00123 0.00206 2.10014 A50 2.09551 0.00014 0.00110 -0.00011 0.00098 2.09649 A51 2.08957 0.00006 -0.00192 -0.00112 -0.00304 2.08653 A52 2.10701 0.00065 0.00112 -0.00089 0.00021 2.10722 A53 2.09096 0.00021 0.00483 0.00524 0.01007 2.10103 A54 2.08509 -0.00085 -0.00589 -0.00428 -0.01017 2.07492 A55 2.00837 0.00015 0.00670 0.00252 0.00917 2.01754 A56 2.10241 0.00470 0.00867 -0.00291 0.00571 2.10812 A57 2.17055 -0.00486 -0.01454 0.00114 -0.01344 2.15711 A58 1.98104 0.00589 0.02608 -0.01387 0.01225 1.99329 A59 1.88839 -0.00168 -0.00168 -0.00635 -0.00808 1.88031 A60 1.89503 -0.00292 -0.00291 0.00281 -0.00008 1.89495 A61 1.91799 -0.00197 -0.01173 0.00101 -0.01058 1.90741 A62 1.90940 -0.00027 -0.00328 0.01035 0.00721 1.91661 A63 1.86850 0.00066 -0.00889 0.00711 -0.00164 1.86686 A64 2.07598 0.00953 0.04424 -0.00538 0.03889 2.11486 A65 2.12598 -0.00799 -0.04006 0.00556 -0.03440 2.09158 A66 2.07753 -0.00151 -0.00259 0.00028 -0.00227 2.07526 A67 2.10496 0.00020 -0.00077 -0.00058 -0.00135 2.10361 A68 2.09262 -0.00024 0.00204 -0.00357 -0.00149 2.09112 A69 2.08553 0.00005 -0.00124 0.00404 0.00284 2.08837 A70 2.09298 0.00087 0.00441 0.00032 0.00472 2.09770 A71 2.09566 -0.00040 -0.00543 0.00203 -0.00338 2.09228 A72 2.09451 -0.00048 0.00104 -0.00235 -0.00130 2.09320 A73 2.09128 -0.00066 -0.00322 0.00007 -0.00314 2.08814 A74 2.09650 0.00007 0.00196 -0.00093 0.00103 2.09753 A75 2.09511 0.00060 0.00141 0.00097 0.00240 2.09750 A76 2.09550 0.00021 -0.00004 -0.00080 -0.00083 2.09467 A77 2.09615 0.00022 0.00007 0.00144 0.00151 2.09766 A78 2.09145 -0.00042 0.00001 -0.00066 -0.00065 2.09080 A79 2.10370 0.00091 0.00242 0.00086 0.00326 2.10697 A80 2.08395 0.00031 0.00123 0.00092 0.00213 2.08607 A81 2.09551 -0.00122 -0.00363 -0.00172 -0.00537 2.09013 A82 2.08946 -0.00173 -0.00400 0.00769 0.00366 2.09311 A83 2.11222 0.00502 0.00899 -0.00328 0.00568 2.11790 A84 2.08106 -0.00325 -0.00480 -0.00414 -0.00897 2.07209 A85 2.10470 -0.00328 -0.01029 -0.01439 -0.02468 2.08002 A86 2.08795 0.00298 0.00956 0.01763 0.02720 2.11516 A87 2.08641 0.00030 0.00049 -0.00298 -0.00249 2.08392 A88 2.09618 0.00006 -0.00022 0.00265 0.00242 2.09860 A89 2.09379 -0.00002 0.00046 -0.00293 -0.00246 2.09133 A90 2.09319 -0.00003 -0.00022 0.00027 0.00005 2.09324 A91 2.09807 -0.00014 -0.00012 -0.00102 -0.00115 2.09692 A92 2.08922 -0.00002 -0.00033 0.00009 -0.00023 2.08899 A93 2.09587 0.00016 0.00045 0.00092 0.00137 2.09724 A94 2.09223 -0.00010 -0.00049 -0.00088 -0.00138 2.09085 A95 2.09568 0.00001 0.00037 0.00113 0.00150 2.09718 A96 2.09528 0.00008 0.00011 -0.00024 -0.00012 2.09516 A97 2.09458 0.00040 0.00166 0.00148 0.00313 2.09771 A98 2.09436 0.00024 0.00161 0.00019 0.00181 2.09617 A99 2.09424 -0.00064 -0.00327 -0.00167 -0.00494 2.08930 A100 2.09875 -0.00052 -0.00134 0.00066 -0.00068 2.09807 A101 2.09473 0.00031 -0.00021 0.00237 0.00216 2.09690 A102 2.08968 0.00021 0.00155 -0.00302 -0.00147 2.08822 D1 -1.01434 -0.00063 -0.00299 -0.01596 -0.01895 -1.03329 D2 1.07415 -0.00038 -0.00047 -0.01442 -0.01489 1.05926 D3 -3.09071 -0.00086 -0.00375 -0.01425 -0.01800 -3.10870 D4 1.09186 0.00013 -0.00093 -0.01414 -0.01507 1.07679 D5 -3.10284 0.00038 0.00159 -0.01259 -0.01100 -3.11385 D6 -0.98451 -0.00009 -0.00169 -0.01242 -0.01412 -0.99863 D7 3.12213 0.00034 0.00003 -0.00851 -0.00847 3.11366 D8 -1.07257 0.00059 0.00255 -0.00696 -0.00440 -1.07697 D9 1.04576 0.00011 -0.00073 -0.00679 -0.00752 1.03825 D10 3.10884 0.00018 -0.02449 0.02220 -0.00230 3.10653 D11 -1.07164 0.00046 -0.02020 0.02186 0.00165 -1.06999 D12 1.02625 0.00021 -0.02229 0.02082 -0.00148 1.02477 D13 1.00384 -0.00023 -0.02495 0.01823 -0.00672 0.99712 D14 3.10655 0.00004 -0.02067 0.01790 -0.00277 3.10378 D15 -1.07875 -0.00021 -0.02275 0.01685 -0.00590 -1.08464 D16 -1.03190 -0.00016 -0.02499 0.02104 -0.00394 -1.03585 D17 1.07081 0.00011 -0.02070 0.02071 0.00001 1.07082 D18 -3.11449 -0.00014 -0.02278 0.01966 -0.00312 -3.11761 D19 -3.13619 -0.00000 0.00136 -0.01096 -0.00961 3.13738 D20 -1.04855 -0.00007 0.00180 -0.01366 -0.01185 -1.06040 D21 1.03381 0.00012 0.00333 -0.01129 -0.00796 1.02585 D22 -1.01652 0.00022 0.00160 -0.00821 -0.00661 -1.02313 D23 1.07112 0.00016 0.00205 -0.01090 -0.00885 1.06227 D24 -3.12971 0.00035 0.00358 -0.00854 -0.00496 -3.13467 D25 1.07013 -0.00037 -0.00039 -0.01697 -0.01736 1.05277 D26 -3.12541 -0.00044 0.00006 -0.01966 -0.01961 3.13817 D27 -1.04306 -0.00025 0.00159 -0.01730 -0.01571 -1.05877 D28 1.06175 -0.00024 -0.02870 0.00129 -0.02742 1.03433 D29 -2.00182 0.00013 -0.01045 0.00046 -0.00999 -2.01181 D30 -1.08455 0.00038 -0.02690 0.00349 -0.02341 -1.10796 D31 2.13507 0.00075 -0.00865 0.00266 -0.00598 2.12909 D32 3.12703 0.00001 -0.02824 0.00742 -0.02082 3.10621 D33 0.06346 0.00038 -0.00999 0.00659 -0.00340 0.06007 D34 -3.11913 0.00042 0.02990 -0.01151 0.01839 -3.10074 D35 -0.00414 0.00002 0.01785 -0.00407 0.01378 0.00964 D36 -0.05334 -0.00002 0.01209 -0.01077 0.00131 -0.05204 D37 3.06165 -0.00041 0.00003 -0.00333 -0.00330 3.05834 D38 1.43349 0.00049 -0.03592 0.02824 -0.00769 1.42580 D39 -0.89152 -0.00125 -0.03566 0.02206 -0.01360 -0.90512 D40 -2.85415 -0.00082 -0.03857 0.02666 -0.01191 -2.86606 D41 -1.68346 0.00088 -0.02481 0.02131 -0.00351 -1.68697 D42 2.27472 -0.00086 -0.02455 0.01513 -0.00941 2.26531 D43 0.31209 -0.00043 -0.02746 0.01972 -0.00773 0.30436 D44 0.03798 0.00000 0.00370 -0.01359 -0.00989 0.02808 D45 3.12443 -0.00067 -0.00668 -0.01056 -0.01724 3.10719 D46 2.39083 0.00027 0.01059 -0.01270 -0.00212 2.38871 D47 -0.80591 -0.00040 0.00020 -0.00968 -0.00947 -0.81538 D48 -1.90717 0.00011 0.00613 -0.01024 -0.00413 -1.91130 D49 1.17928 -0.00056 -0.00426 -0.00721 -0.01147 1.16781 D50 -1.79484 -0.00156 -0.03019 0.04041 0.01020 -1.78465 D51 1.40947 -0.00139 -0.05041 0.02764 -0.02271 1.38676 D52 2.15519 -0.00129 -0.03197 0.03830 0.00628 2.16147 D53 -0.92368 -0.00112 -0.05218 0.02553 -0.02663 -0.95031 D54 0.14407 -0.00089 -0.02719 0.03508 0.00785 0.15191 D55 -2.93481 -0.00072 -0.04740 0.02230 -0.02506 -2.95986 D56 3.08577 -0.00018 -0.00464 0.00787 0.00322 3.08899 D57 -0.06785 -0.00007 0.00382 0.00168 0.00549 -0.06236 D58 -0.00068 0.00041 0.00558 0.00479 0.01038 0.00969 D59 3.12888 0.00053 0.01405 -0.00140 0.01264 3.14152 D60 -3.09078 0.00025 0.00392 -0.00955 -0.00563 -3.09641 D61 0.06843 -0.00017 -0.00366 -0.01351 -0.01718 0.05125 D62 -0.00214 -0.00042 -0.00597 -0.00665 -0.01261 -0.01476 D63 -3.12612 -0.00084 -0.01355 -0.01060 -0.02417 3.13290 D64 -0.00032 -0.00007 0.00032 -0.00036 -0.00005 -0.00037 D65 3.13494 -0.00003 0.00192 -0.00205 -0.00013 3.13481 D66 -3.13005 -0.00019 -0.00803 0.00575 -0.00229 -3.13234 D67 0.00522 -0.00014 -0.00643 0.00407 -0.00237 0.00285 D68 0.00411 -0.00027 -0.00590 -0.00230 -0.00820 -0.00409 D69 -3.13958 -0.00006 -0.00324 -0.00214 -0.00537 3.13823 D70 -3.13112 -0.00031 -0.00751 -0.00060 -0.00812 -3.13924 D71 0.00838 -0.00011 -0.00485 -0.00044 -0.00530 0.00308 D72 -0.00691 0.00027 0.00552 0.00044 0.00596 -0.00095 D73 -3.13954 0.00021 0.00387 0.00110 0.00497 -3.13457 D74 3.13677 0.00006 0.00286 0.00028 0.00314 3.13991 D75 0.00415 0.00001 0.00120 0.00094 0.00215 0.00629 D76 0.00598 0.00008 0.00047 0.00409 0.00457 0.01054 D77 3.13001 0.00051 0.00804 0.00812 0.01615 -3.13703 D78 3.13863 0.00014 0.00212 0.00344 0.00557 -3.13898 D79 -0.02052 0.00057 0.00970 0.00748 0.01716 -0.00336 D80 1.17792 0.00021 0.00672 -0.08842 -0.08173 1.09619 D81 -2.97168 0.00039 0.00800 -0.10091 -0.09301 -3.06469 D82 -0.94949 -0.00127 -0.00482 -0.09442 -0.09926 -1.04874 D83 -2.02917 0.00043 0.02819 -0.07524 -0.04698 -2.07615 D84 0.10441 0.00061 0.02948 -0.08773 -0.05826 0.04615 D85 2.12661 -0.00105 0.01665 -0.08125 -0.06451 2.06210 D86 2.93816 0.00011 0.03778 -0.02271 0.01507 2.95323 D87 -0.17078 -0.00136 0.02902 -0.03228 -0.00328 -0.17406 D88 -0.13460 0.00006 0.01527 -0.03676 -0.02148 -0.15608 D89 3.03964 -0.00140 0.00650 -0.04633 -0.03982 2.99982 D90 0.86751 0.00050 -0.07252 0.24009 0.16761 1.03512 D91 -2.36738 0.00087 -0.04417 0.24591 0.20178 -2.16561 D92 -1.24958 0.00005 -0.07959 0.25709 0.17739 -1.07218 D93 1.79872 0.00042 -0.05123 0.26290 0.21156 2.01028 D94 2.98689 0.00055 -0.06051 0.24179 0.18135 -3.11494 D95 -0.24799 0.00092 -0.03216 0.24760 0.21552 -0.03248 D96 3.02507 0.00066 0.04340 0.00987 0.05274 3.07780 D97 -0.13027 0.00084 0.05328 -0.00028 0.05255 -0.07772 D98 -0.02586 0.00068 0.01667 0.00392 0.02065 -0.00520 D99 3.10200 0.00086 0.02654 -0.00623 0.02046 3.12246 D100 -3.01666 -0.00170 -0.04677 -0.01094 -0.05827 -3.07492 D101 0.11688 -0.00123 -0.04128 -0.00265 -0.04437 0.07251 D102 0.03156 -0.00076 -0.01732 -0.00542 -0.02268 0.00888 D103 -3.11809 -0.00029 -0.01183 0.00287 -0.00879 -3.12687 D104 0.00396 -0.00021 -0.00529 0.00001 -0.00537 -0.00141 D105 3.13656 0.00010 0.00084 -0.00016 0.00071 3.13728 D106 -3.12394 -0.00038 -0.01511 0.01017 -0.00515 -3.12909 D107 0.00865 -0.00007 -0.00898 0.01001 0.00094 0.00959 D108 0.01247 -0.00013 -0.00564 -0.00246 -0.00804 0.00443 D109 3.12783 0.00042 0.01070 0.00224 0.01298 3.14081 D110 -3.12013 -0.00044 -0.01178 -0.00232 -0.01412 -3.13425 D111 -0.00477 0.00011 0.00456 0.00238 0.00691 0.00213 D112 -0.00681 0.00005 0.00501 0.00095 0.00602 -0.00079 D113 3.12088 0.00026 0.00970 -0.00059 0.00907 3.12995 D114 -3.12219 -0.00050 -0.01132 -0.00372 -0.01498 -3.13717 D115 0.00550 -0.00028 -0.00663 -0.00526 -0.01193 -0.00643 D116 -0.01550 0.00040 0.00662 0.00304 0.00955 -0.00594 D117 3.13421 -0.00008 0.00110 -0.00532 -0.00441 3.12980 D118 3.13997 0.00018 0.00194 0.00456 0.00650 -3.13672 D119 0.00648 -0.00030 -0.00358 -0.00380 -0.00746 -0.00098 D120 1.99186 -0.00042 -0.07331 0.12837 0.05507 2.04693 D121 -1.24756 -0.00046 -0.07593 0.13122 0.05529 -1.19228 D122 -1.18180 0.00117 -0.06458 0.13778 0.07320 -1.10859 D123 1.86196 0.00113 -0.06720 0.14064 0.07342 1.93538 D124 3.05744 0.00019 0.00046 0.00806 0.00849 3.06593 D125 -0.09285 0.00034 0.00554 0.00592 0.01144 -0.08141 D126 0.01360 0.00009 0.00254 0.00405 0.00659 0.02018 D127 -3.13670 0.00023 0.00762 0.00192 0.00954 -3.12716 D128 -3.04406 0.00015 0.00116 -0.00135 -0.00022 -3.04428 D129 0.10520 -0.00023 -0.00745 -0.00382 -0.01132 0.09388 D130 0.00074 -0.00009 -0.00207 0.00082 -0.00125 -0.00051 D131 -3.13319 -0.00047 -0.01069 -0.00165 -0.01235 3.13765 D132 -0.01974 0.00004 0.00035 -0.00594 -0.00560 -0.02534 D133 3.12947 -0.00002 0.00061 -0.00431 -0.00369 3.12578 D134 3.13055 -0.00011 -0.00473 -0.00379 -0.00854 3.12202 D135 -0.00343 -0.00017 -0.00447 -0.00215 -0.00663 -0.01005 D136 0.01144 -0.00016 -0.00370 0.00291 -0.00079 0.01066 D137 -3.12824 -0.00010 -0.00151 0.00035 -0.00116 -3.12940 D138 -3.13779 -0.00010 -0.00397 0.00127 -0.00271 -3.14050 D139 0.00571 -0.00003 -0.00179 -0.00129 -0.00309 0.00263 D140 0.00291 0.00016 0.00418 0.00193 0.00611 0.00902 D141 -3.14033 0.00019 0.00394 0.00037 0.00430 -3.13603 D142 -3.14059 0.00009 0.00199 0.00449 0.00649 -3.13410 D143 -0.00065 0.00013 0.00175 0.00293 0.00468 0.00403 D144 -0.00899 -0.00003 -0.00129 -0.00380 -0.00509 -0.01408 D145 3.12496 0.00035 0.00731 -0.00131 0.00597 3.13093 D146 3.13426 -0.00007 -0.00105 -0.00224 -0.00329 3.13096 D147 -0.01498 0.00031 0.00754 0.00024 0.00776 -0.00722 Item Value Threshold Converged? Maximum Force 0.009531 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.766782 0.001800 NO RMS Displacement 0.130734 0.001200 NO Predicted change in Energy=-1.528779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888926 0.517082 2.098887 2 6 0 -4.235112 -0.177219 1.842611 3 1 0 -4.971314 0.182795 2.564165 4 1 0 -4.601642 0.032892 0.838825 5 1 0 -4.140653 -1.258245 1.966222 6 6 0 -3.029942 2.040665 1.971531 7 1 0 -2.079750 2.530856 2.189199 8 1 0 -3.346538 2.321786 0.968214 9 1 0 -3.772438 2.408562 2.682902 10 6 0 -2.390195 0.163299 3.507023 11 1 0 -1.430013 0.641232 3.715365 12 1 0 -3.108067 0.508435 4.252376 13 1 0 -2.274275 -0.916629 3.622447 14 7 0 -1.856545 0.018648 1.156186 15 6 0 -1.889553 0.074582 -0.182626 16 6 0 -0.700959 -0.572222 -0.942843 17 6 0 -0.827615 -2.090950 -1.100029 18 6 0 -1.928782 -2.803989 -0.630694 19 6 0 -2.036308 -4.176485 -0.847924 20 6 0 -1.041438 -4.855735 -1.539689 21 6 0 0.060119 -4.150899 -2.017185 22 6 0 0.162803 -2.780697 -1.804753 23 1 0 1.027768 -2.254863 -2.190168 24 1 0 0.840365 -4.666814 -2.564041 25 1 0 -1.122354 -5.922941 -1.706447 26 1 0 -2.898277 -4.712475 -0.468641 27 1 0 -2.711888 -2.299159 -0.082011 28 7 0 0.659090 -0.148752 -0.525623 29 6 0 1.321832 0.823877 -1.410247 30 6 0 0.610503 2.154936 -1.511985 31 6 0 0.386186 2.943008 -0.381042 32 6 0 -0.200871 4.197308 -0.499647 33 6 0 -0.570861 4.682477 -1.753170 34 6 0 -0.354376 3.902899 -2.883312 35 6 0 0.230297 2.644373 -2.760271 36 1 0 0.387112 2.035510 -3.643017 37 1 0 -0.648322 4.266687 -3.860517 38 1 0 -1.029071 5.659822 -1.845358 39 1 0 -0.373664 4.798084 0.385011 40 1 0 0.659718 2.569561 0.598693 41 1 0 2.327570 0.982610 -1.032757 42 1 0 1.420679 0.379436 -2.404589 43 6 0 1.237561 -0.669510 0.581362 44 6 0 2.696232 -0.418054 0.855466 45 6 0 3.061385 0.287660 2.003999 46 6 0 4.403805 0.454835 2.326115 47 6 0 5.390976 -0.106514 1.521165 48 6 0 5.031027 -0.825390 0.385101 49 6 0 3.690383 -0.974423 0.047557 50 1 0 3.420433 -1.527620 -0.844572 51 1 0 5.795020 -1.268724 -0.242017 52 1 0 6.436204 0.013972 1.778036 53 1 0 4.677320 1.016378 3.211162 54 1 0 2.295442 0.710576 2.642811 55 8 0 0.594442 -1.367960 1.376362 56 1 0 -0.818000 -0.145206 -1.939454 57 8 0 -2.799633 0.568691 -0.851358 58 1 0 -1.066672 -0.491115 1.541792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1545304 0.1444646 0.1104409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2945.6916003433 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.04D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.86D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.973167 0.002129 -0.039386 -0.226694 Ang= 26.61 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999093 -0.006711 -0.014567 -0.039447 Ang= -4.88 deg. 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. Inv3: Mode=1 IEnd= 47760300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1687. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3244 1330. Error on total polarization charges = 0.02377 SCF Done: E(RB3LYP) = -1267.99938016 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000863778 -0.000099158 -0.000096896 2 6 0.000414409 0.000085332 -0.000118344 3 1 0.000031312 -0.000030604 0.000465359 4 1 -0.000099903 -0.000132884 -0.000038195 5 1 -0.000269461 0.000052470 0.000083621 6 6 -0.000140619 0.000411010 0.000215972 7 1 -0.000126157 0.000327421 -0.000554293 8 1 -0.000294388 0.000269812 0.000011224 9 1 -0.000034164 -0.000403324 0.000252837 10 6 -0.000281449 0.000563811 -0.000102940 11 1 -0.000148192 -0.000067659 -0.000062851 12 1 -0.000083005 0.000076195 0.000093643 13 1 -0.000134016 -0.000299919 -0.000079116 14 7 -0.000160092 -0.000012254 -0.000254202 15 6 0.000212097 0.001018408 0.001125174 16 6 -0.001641283 0.000435856 0.000448919 17 6 0.000010612 0.000660815 -0.001200290 18 6 -0.000098988 -0.000189984 0.000480655 19 6 0.000483902 0.000438009 -0.000225326 20 6 -0.000194510 -0.000257537 0.000040504 21 6 -0.000497008 0.000603484 -0.000481725 22 6 -0.000904534 -0.001258875 0.000982811 23 1 0.000420343 0.000617432 0.000135997 24 1 -0.000052555 -0.000118606 -0.000071353 25 1 -0.000136625 -0.000089338 -0.000048103 26 1 0.000128268 0.000180974 0.000012458 27 1 0.000331712 0.000229501 0.000356319 28 7 -0.000055961 0.001533092 0.001427012 29 6 -0.001657494 -0.000750090 -0.000306251 30 6 -0.000465100 0.001498950 -0.000844643 31 6 0.000422167 0.000028451 0.000644784 32 6 -0.000139763 0.000179219 0.000461106 33 6 0.000259660 -0.000331040 -0.000262008 34 6 -0.000455171 -0.000090067 0.000662475 35 6 0.000579073 0.000705277 0.000414916 36 1 -0.000546427 0.000300748 -0.000485743 37 1 -0.000052635 0.000140196 -0.000118967 38 1 0.000117386 -0.000017467 -0.000067533 39 1 0.000152335 -0.000168558 -0.000175142 40 1 0.000250529 0.000113620 -0.000816814 41 1 0.000114596 -0.000304277 -0.000607178 42 1 0.000839841 0.000703738 0.000080703 43 6 0.001486279 -0.003233695 -0.000252624 44 6 -0.000053947 -0.000268391 -0.000695830 45 6 0.000027476 0.000113380 0.000629419 46 6 0.000183902 -0.000363270 0.000247820 47 6 -0.000177129 0.000149921 0.000066538 48 6 -0.000127019 -0.000121524 -0.000607368 49 6 -0.000336938 0.000942897 0.001038945 50 1 0.000296619 -0.000328522 -0.000047675 51 1 -0.000028005 -0.000037184 0.000117039 52 1 0.000088209 0.000028895 -0.000150815 53 1 -0.000011362 0.000008842 -0.000014177 54 1 -0.000071046 -0.000011316 0.000218668 55 8 0.001125964 -0.000650040 -0.001503080 56 1 -0.000283833 -0.000827700 0.000098344 57 8 0.000840420 -0.000541956 -0.000147821 58 1 0.000077889 -0.001412517 -0.000375956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233695 RMS 0.000576998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004387285 RMS 0.000524690 Search for a local minimum. Step number 55 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 54 53 55 DE= -1.45D-03 DEPred=-1.53D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-01 DXNew= 2.0597D-01 2.7958D+00 Trust test= 9.50D-01 RLast= 9.32D-01 DXMaxT set to 2.06D-01 ITU= 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 ITU= 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00163 0.00201 0.00313 0.00350 Eigenvalues --- 0.00404 0.00533 0.00768 0.00884 0.01274 Eigenvalues --- 0.01514 0.01733 0.01781 0.01941 0.02075 Eigenvalues --- 0.02150 0.02233 0.02256 0.02263 0.02272 Eigenvalues --- 0.02284 0.02285 0.02290 0.02292 0.02295 Eigenvalues --- 0.02296 0.02299 0.02301 0.02303 0.02304 Eigenvalues --- 0.02306 0.02309 0.02310 0.02312 0.02316 Eigenvalues --- 0.02357 0.02373 0.02550 0.02675 0.03065 Eigenvalues --- 0.04298 0.04627 0.04780 0.05437 0.05488 Eigenvalues --- 0.05517 0.05562 0.05664 0.05693 0.05725 Eigenvalues --- 0.05858 0.06081 0.06168 0.06257 0.06890 Eigenvalues --- 0.07031 0.07643 0.10355 0.14506 0.14910 Eigenvalues --- 0.15312 0.15453 0.15652 0.15753 0.15828 Eigenvalues --- 0.15954 0.15977 0.15984 0.15988 0.15997 Eigenvalues --- 0.15999 0.15999 0.16001 0.16001 0.16004 Eigenvalues --- 0.16006 0.16007 0.16010 0.16016 0.16027 Eigenvalues --- 0.16038 0.16083 0.16134 0.16176 0.16331 Eigenvalues --- 0.16681 0.18931 0.21339 0.21830 0.21994 Eigenvalues --- 0.22003 0.22034 0.22069 0.22106 0.22403 Eigenvalues --- 0.22910 0.23230 0.23487 0.23782 0.24533 Eigenvalues --- 0.25036 0.25530 0.26066 0.27121 0.27796 Eigenvalues --- 0.29065 0.29422 0.29551 0.30056 0.31366 Eigenvalues --- 0.31860 0.33102 0.33705 0.34002 0.34459 Eigenvalues --- 0.34861 0.34988 0.35050 0.35072 0.35109 Eigenvalues --- 0.35174 0.35189 0.35210 0.35270 0.35413 Eigenvalues --- 0.35808 0.35898 0.35930 0.35961 0.35962 Eigenvalues --- 0.35979 0.35982 0.36002 0.36004 0.36008 Eigenvalues --- 0.36012 0.36032 0.36068 0.36257 0.36355 Eigenvalues --- 0.37130 0.40169 0.42136 0.42903 0.43333 Eigenvalues --- 0.43537 0.43663 0.43823 0.44237 0.44660 Eigenvalues --- 0.45781 0.46796 0.47414 0.47797 0.48019 Eigenvalues --- 0.48104 0.48180 0.48331 0.48495 0.48535 Eigenvalues --- 0.48924 0.50928 0.51449 0.56780 0.63641 Eigenvalues --- 0.74883 0.93658 0.94329 RFO step: Lambda=-1.22195762D-03 EMin= 1.98006889D-05 Quartic linear search produced a step of 0.01747. Iteration 1 RMS(Cart)= 0.15952772 RMS(Int)= 0.00655987 Iteration 2 RMS(Cart)= 0.01246567 RMS(Int)= 0.00007399 Iteration 3 RMS(Cart)= 0.00007431 RMS(Int)= 0.00006627 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90302 0.00038 -0.00001 0.00410 0.00409 2.90711 R2 2.90146 0.00022 0.00002 0.00091 0.00093 2.90239 R3 2.90105 -0.00049 -0.00004 -0.00813 -0.00817 2.89288 R4 2.80478 -0.00023 -0.00000 -0.00293 -0.00293 2.80186 R5 2.06339 0.00024 0.00000 0.00148 0.00148 2.06487 R6 2.05805 -0.00006 -0.00001 -0.00266 -0.00267 2.05538 R7 2.06389 0.00010 0.00000 0.00096 0.00096 2.06485 R8 2.06191 0.00055 -0.00002 0.00163 0.00161 2.06352 R9 2.05790 0.00037 -0.00002 0.00168 0.00165 2.05955 R10 2.06378 0.00009 -0.00001 -0.00138 -0.00139 2.06239 R11 2.06472 0.00004 0.00000 -0.00041 -0.00041 2.06430 R12 2.06146 -0.00004 -0.00001 -0.00156 -0.00157 2.05989 R13 2.06405 0.00031 -0.00001 0.00134 0.00133 2.06538 R14 2.53296 0.00022 -0.00002 -0.00227 -0.00229 2.53067 R15 1.92014 0.00129 -0.00003 0.00693 0.00690 1.92704 R16 2.93306 0.00075 -0.00014 0.00004 -0.00010 2.93296 R17 2.32950 -0.00051 0.00001 -0.00195 -0.00194 2.32756 R18 2.89522 -0.00027 -0.00008 -0.00484 -0.00492 2.89030 R19 2.80491 0.00118 -0.00008 0.00506 0.00498 2.80990 R20 2.06082 -0.00058 -0.00000 -0.00601 -0.00602 2.05480 R21 2.63295 0.00019 -0.00003 -0.00229 -0.00231 2.63064 R22 2.64110 0.00025 0.00002 0.00316 0.00320 2.64430 R23 2.63378 -0.00033 -0.00000 -0.00394 -0.00395 2.62983 R24 2.04332 0.00050 -0.00000 0.00386 0.00386 2.04718 R25 2.62508 0.00078 -0.00002 0.00290 0.00287 2.62795 R26 2.04766 -0.00004 -0.00001 -0.00137 -0.00137 2.04628 R27 2.63088 0.00030 -0.00000 0.00062 0.00060 2.63148 R28 2.04692 0.00013 -0.00000 0.00044 0.00044 2.04736 R29 2.62742 -0.00029 -0.00001 -0.00395 -0.00395 2.62347 R30 2.04755 0.00010 -0.00000 0.00012 0.00012 2.04767 R31 2.04685 0.00006 0.00001 0.00189 0.00190 2.04875 R32 2.78233 0.00253 0.00032 0.02043 0.02075 2.80308 R33 2.55724 0.00439 -0.00009 0.02571 0.02562 2.58286 R34 2.85846 0.00187 -0.00027 0.01147 0.01121 2.86967 R35 2.05208 0.00067 -0.00003 0.00436 0.00433 2.05641 R36 2.06665 -0.00064 0.00001 -0.00560 -0.00559 2.06106 R37 2.63914 0.00063 0.00023 0.00885 0.00908 2.64822 R38 2.63366 0.00094 -0.00025 -0.00168 -0.00192 2.63173 R39 2.62663 -0.00022 -0.00020 -0.00515 -0.00535 2.62129 R40 2.04768 0.00021 0.00007 0.00205 0.00212 2.04981 R41 2.63453 -0.00025 0.00020 0.00177 0.00197 2.63649 R42 2.04703 0.00018 -0.00001 0.00000 -0.00001 2.04702 R43 2.62653 0.00045 -0.00016 -0.00171 -0.00188 2.62466 R44 2.04724 0.00004 0.00000 -0.00039 -0.00039 2.04685 R45 2.63267 -0.00002 0.00017 0.00170 0.00187 2.63454 R46 2.04726 0.00011 -0.00001 -0.00001 -0.00002 2.04724 R47 2.04802 0.00049 -0.00004 0.00215 0.00212 2.05014 R48 2.84470 -0.00080 -0.00007 -0.01152 -0.01160 2.83311 R49 2.34010 -0.00002 0.00002 -0.00300 -0.00298 2.33712 R50 2.63919 -0.00068 0.00001 -0.00376 -0.00375 2.63544 R51 2.63927 -0.00038 0.00001 -0.00392 -0.00391 2.63536 R52 2.62787 -0.00006 -0.00003 -0.00177 -0.00179 2.62608 R53 2.04720 0.00004 0.00001 0.00044 0.00044 2.04764 R54 2.63043 0.00038 -0.00000 -0.00029 -0.00029 2.63014 R55 2.04706 -0.00001 -0.00000 -0.00088 -0.00088 2.04618 R56 2.63004 0.00022 0.00001 0.00130 0.00130 2.63134 R57 2.04667 0.00014 -0.00001 0.00020 0.00020 2.04687 R58 2.62765 0.00046 -0.00002 0.00057 0.00055 2.62820 R59 2.04711 -0.00003 -0.00000 -0.00090 -0.00090 2.04621 R60 2.04823 -0.00033 0.00002 -0.00105 -0.00103 2.04720 A1 1.93281 -0.00021 0.00003 -0.00382 -0.00388 1.92893 A2 1.91086 0.00011 0.00006 0.00876 0.00881 1.91967 A3 1.93028 0.00012 0.00003 0.00022 0.00023 1.93051 A4 1.91198 0.00039 -0.00005 0.01037 0.01030 1.92228 A5 1.92244 -0.00013 -0.00009 -0.00870 -0.00878 1.91366 A6 1.85379 -0.00027 0.00003 -0.00661 -0.00655 1.84723 A7 1.90877 0.00064 -0.00004 0.01521 0.01516 1.92394 A8 1.94066 -0.00014 0.00001 -0.00686 -0.00688 1.93378 A9 1.93123 0.00000 -0.00002 -0.00260 -0.00266 1.92856 A10 1.89499 -0.00018 0.00001 0.00083 0.00085 1.89584 A11 1.88586 -0.00018 -0.00001 0.00120 0.00116 1.88702 A12 1.90116 -0.00015 0.00005 -0.00757 -0.00758 1.89358 A13 1.92759 0.00033 -0.00002 0.00708 0.00708 1.93467 A14 1.93830 -0.00006 -0.00000 -0.00341 -0.00344 1.93486 A15 1.92058 -0.00066 0.00008 -0.01174 -0.01167 1.90891 A16 1.89758 -0.00018 -0.00005 -0.00462 -0.00465 1.89292 A17 1.88681 0.00027 0.00002 0.00972 0.00976 1.89657 A18 1.89179 0.00032 -0.00003 0.00334 0.00327 1.89506 A19 1.93863 -0.00002 -0.00002 -0.00134 -0.00135 1.93728 A20 1.91774 -0.00017 -0.00001 -0.00178 -0.00179 1.91594 A21 1.93827 0.00015 0.00001 0.00029 0.00030 1.93857 A22 1.88560 0.00014 -0.00003 0.00308 0.00305 1.88865 A23 1.89555 -0.00012 0.00003 -0.00313 -0.00310 1.89245 A24 1.88647 0.00003 0.00002 0.00307 0.00308 1.88955 A25 2.21838 -0.00146 0.00012 -0.01596 -0.01633 2.20205 A26 2.05799 0.00021 -0.00005 -0.00089 -0.00144 2.05655 A27 2.00328 0.00126 -0.00005 0.02140 0.02087 2.02415 A28 2.04089 -0.00038 -0.00019 -0.01092 -0.01111 2.02978 A29 2.18555 -0.00082 0.00009 -0.00117 -0.00108 2.18447 A30 2.05634 0.00120 0.00011 0.01226 0.01236 2.06870 A31 1.98235 0.00026 -0.00001 -0.00759 -0.00761 1.97475 A32 2.03211 -0.00170 -0.00022 -0.00674 -0.00696 2.02515 A33 1.77445 0.00071 -0.00003 0.01109 0.01101 1.78546 A34 1.96861 0.00146 0.00023 0.02007 0.02033 1.98894 A35 1.86034 -0.00103 0.00003 -0.01340 -0.01332 1.84702 A36 1.81678 0.00022 -0.00001 -0.00584 -0.00578 1.81099 A37 2.13895 -0.00046 -0.00001 -0.00484 -0.00498 2.13397 A38 2.07415 0.00053 -0.00000 0.00362 0.00347 2.07762 A39 2.06844 -0.00008 0.00002 -0.00033 -0.00039 2.06805 A40 2.10882 -0.00032 0.00000 -0.00510 -0.00509 2.10373 A41 2.09947 0.00018 -0.00003 0.00024 0.00020 2.09967 A42 2.07486 0.00014 0.00003 0.00490 0.00492 2.07977 A43 2.09889 0.00035 -0.00002 0.00503 0.00500 2.10389 A44 2.08740 -0.00038 0.00002 -0.00617 -0.00615 2.08125 A45 2.09688 0.00003 -0.00000 0.00116 0.00116 2.09804 A46 2.08278 -0.00004 0.00002 0.00103 0.00103 2.08381 A47 2.10009 0.00013 -0.00000 0.00212 0.00211 2.10221 A48 2.10031 -0.00009 -0.00001 -0.00315 -0.00316 2.09714 A49 2.10014 -0.00054 0.00001 -0.00765 -0.00764 2.09250 A50 2.09649 0.00023 -0.00002 0.00170 0.00168 2.09817 A51 2.08653 0.00031 0.00001 0.00597 0.00598 2.09251 A52 2.10722 0.00064 -0.00003 0.00686 0.00683 2.11405 A53 2.10103 -0.00101 0.00001 -0.01547 -0.01550 2.08553 A54 2.07492 0.00038 0.00002 0.00868 0.00866 2.08357 A55 2.01754 -0.00022 -0.00006 -0.01850 -0.01864 1.99890 A56 2.10812 0.00126 -0.00019 0.01461 0.01433 2.12246 A57 2.15711 -0.00104 0.00025 0.00329 0.00347 2.16058 A58 1.99329 0.00092 -0.00066 -0.00815 -0.00886 1.98444 A59 1.88031 -0.00038 -0.00008 -0.00023 -0.00031 1.88000 A60 1.89495 0.00028 0.00010 -0.00077 -0.00074 1.89421 A61 1.90741 -0.00014 0.00021 0.00421 0.00441 1.91182 A62 1.91661 -0.00095 0.00024 -0.00647 -0.00629 1.91032 A63 1.86686 0.00025 0.00027 0.01297 0.01324 1.88011 A64 2.11486 -0.00053 -0.00081 -0.01169 -0.01253 2.10234 A65 2.09158 0.00090 0.00074 0.01526 0.01595 2.10754 A66 2.07526 -0.00036 0.00005 -0.00430 -0.00428 2.07097 A67 2.10361 0.00016 0.00000 0.00157 0.00157 2.10517 A68 2.09112 0.00020 -0.00009 0.00298 0.00288 2.09401 A69 2.08837 -0.00035 0.00009 -0.00459 -0.00451 2.08386 A70 2.09770 0.00009 -0.00007 0.00001 -0.00007 2.09763 A71 2.09228 -0.00024 0.00012 0.00026 0.00039 2.09267 A72 2.09320 0.00016 -0.00006 -0.00026 -0.00032 2.09289 A73 2.08814 0.00017 0.00005 0.00108 0.00112 2.08926 A74 2.09753 -0.00021 -0.00005 -0.00407 -0.00411 2.09342 A75 2.09750 0.00004 -0.00001 0.00300 0.00300 2.10050 A76 2.09467 -0.00008 -0.00001 -0.00147 -0.00149 2.09318 A77 2.09766 0.00002 0.00002 0.00210 0.00211 2.09977 A78 2.09080 0.00006 -0.00001 -0.00054 -0.00056 2.09023 A79 2.10697 0.00002 -0.00002 0.00318 0.00316 2.11012 A80 2.08607 0.00015 -0.00000 0.00030 0.00029 2.08637 A81 2.09013 -0.00017 0.00003 -0.00347 -0.00344 2.08669 A82 2.09311 -0.00140 0.00020 -0.00396 -0.00379 2.08933 A83 2.11790 0.00276 -0.00020 0.02237 0.02215 2.14005 A84 2.07209 -0.00135 0.00000 -0.01826 -0.01827 2.05381 A85 2.08002 -0.00079 -0.00009 -0.00764 -0.00772 2.07230 A86 2.11516 -0.00002 0.00015 0.00112 0.00127 2.11643 A87 2.08392 0.00081 -0.00006 0.00630 0.00624 2.09016 A88 2.09860 -0.00027 0.00005 -0.00182 -0.00179 2.09681 A89 2.09133 -0.00009 -0.00006 -0.00287 -0.00293 2.08839 A90 2.09324 0.00036 0.00001 0.00473 0.00473 2.09798 A91 2.09692 -0.00005 -0.00002 -0.00159 -0.00163 2.09529 A92 2.08899 0.00004 0.00001 0.00157 0.00158 2.09057 A93 2.09724 0.00001 0.00001 0.00008 0.00009 2.09732 A94 2.09085 0.00009 -0.00001 0.00199 0.00196 2.09281 A95 2.09718 -0.00014 0.00001 -0.00250 -0.00248 2.09470 A96 2.09516 0.00004 -0.00001 0.00051 0.00051 2.09567 A97 2.09771 -0.00022 -0.00000 -0.00097 -0.00099 2.09672 A98 2.09617 0.00022 -0.00002 0.00198 0.00197 2.09813 A99 2.08930 0.00000 0.00002 -0.00100 -0.00097 2.08833 A100 2.09807 -0.00035 0.00003 -0.00382 -0.00381 2.09426 A101 2.09690 0.00013 0.00004 -0.00111 -0.00107 2.09583 A102 2.08822 0.00023 -0.00008 0.00490 0.00481 2.09303 D1 -1.03329 -0.00021 -0.00023 -0.03185 -0.03206 -1.06535 D2 1.05926 -0.00011 -0.00024 -0.02525 -0.02550 1.03376 D3 -3.10870 -0.00039 -0.00019 -0.04124 -0.04141 3.13307 D4 1.07679 0.00021 -0.00023 -0.01565 -0.01589 1.06090 D5 -3.11385 0.00031 -0.00025 -0.00905 -0.00933 -3.12317 D6 -0.99863 0.00003 -0.00019 -0.02504 -0.02524 -1.02386 D7 3.11366 0.00002 -0.00015 -0.01833 -0.01846 3.09520 D8 -1.07697 0.00012 -0.00016 -0.01173 -0.01190 -1.08888 D9 1.03825 -0.00016 -0.00011 -0.02772 -0.02781 1.01043 D10 3.10653 0.00020 0.00078 0.05473 0.05548 -3.12117 D11 -1.06999 0.00015 0.00071 0.05139 0.05206 -1.01792 D12 1.02477 0.00008 0.00072 0.04568 0.04640 1.07117 D13 0.99712 -0.00005 0.00072 0.03948 0.04019 1.03731 D14 3.10378 -0.00010 0.00065 0.03614 0.03677 3.14055 D15 -1.08464 -0.00018 0.00066 0.03043 0.03110 -1.05354 D16 -1.03585 0.00012 0.00077 0.04645 0.04724 -0.98861 D17 1.07082 0.00008 0.00070 0.04311 0.04382 1.11464 D18 -3.11761 -0.00000 0.00071 0.03740 0.03816 -3.07945 D19 3.13738 -0.00004 -0.00021 -0.01333 -0.01358 3.12380 D20 -1.06040 0.00001 -0.00027 -0.01150 -0.01180 -1.07220 D21 1.02585 0.00003 -0.00025 -0.00865 -0.00894 1.01691 D22 -1.02313 0.00001 -0.00017 -0.00592 -0.00605 -1.02918 D23 1.06227 0.00006 -0.00022 -0.00408 -0.00427 1.05800 D24 -3.13467 0.00008 -0.00021 -0.00123 -0.00140 -3.13607 D25 1.05277 -0.00009 -0.00029 -0.01449 -0.01478 1.03799 D26 3.13817 -0.00004 -0.00034 -0.01266 -0.01300 3.12517 D27 -1.05877 -0.00002 -0.00033 -0.00981 -0.01014 -1.06890 D28 1.03433 0.00026 0.00049 0.12186 0.12221 1.15655 D29 -2.01181 0.00008 0.00018 0.05940 0.05970 -1.95211 D30 -1.10796 0.00054 0.00049 0.13249 0.13289 -0.97507 D31 2.12909 0.00036 0.00019 0.07003 0.07037 2.19945 D32 3.10621 0.00030 0.00059 0.12857 0.12901 -3.04797 D33 0.06007 0.00013 0.00028 0.06611 0.06649 0.12656 D34 -3.10074 -0.00045 -0.00068 -0.03824 -0.03910 -3.13984 D35 0.00964 -0.00005 -0.00036 -0.03134 -0.03191 -0.02227 D36 -0.05204 -0.00032 -0.00038 0.02156 0.02139 -0.03065 D37 3.05834 0.00008 -0.00006 0.02846 0.02858 3.08693 D38 1.42580 0.00076 0.00107 0.05675 0.05785 1.48364 D39 -0.90512 0.00004 0.00096 0.04124 0.04221 -0.86291 D40 -2.86606 0.00007 0.00109 0.04421 0.04530 -2.82076 D41 -1.68697 0.00043 0.00077 0.05059 0.05137 -1.63560 D42 2.26531 -0.00030 0.00066 0.03508 0.03573 2.30103 D43 0.30436 -0.00027 0.00079 0.03805 0.03882 0.34318 D44 0.02808 0.00047 -0.00030 0.01319 0.01291 0.04099 D45 3.10719 0.00012 -0.00008 -0.01640 -0.01645 3.09074 D46 2.38871 -0.00030 -0.00039 0.01613 0.01576 2.40446 D47 -0.81538 -0.00065 -0.00017 -0.01346 -0.01360 -0.82897 D48 -1.91130 0.00010 -0.00028 0.01146 0.01112 -1.90018 D49 1.16781 -0.00025 -0.00006 -0.01814 -0.01824 1.14957 D50 -1.78465 -0.00040 0.00119 -0.01750 -0.01630 -1.80095 D51 1.38676 -0.00040 0.00130 0.00432 0.00560 1.39237 D52 2.16147 -0.00059 0.00118 -0.02062 -0.01944 2.14203 D53 -0.95031 -0.00059 0.00129 0.00120 0.00247 -0.94784 D54 0.15191 -0.00019 0.00105 -0.01089 -0.00982 0.14209 D55 -2.95986 -0.00018 0.00115 0.01093 0.01209 -2.94777 D56 3.08899 -0.00019 0.00021 -0.01531 -0.01503 3.07396 D57 -0.06236 -0.00009 -0.00003 -0.01060 -0.01060 -0.07296 D58 0.00969 0.00013 -0.00001 0.01405 0.01403 0.02373 D59 3.14152 0.00023 -0.00025 0.01876 0.01847 -3.12319 D60 -3.09641 0.00025 -0.00023 0.01535 0.01513 -3.08127 D61 0.05125 0.00005 -0.00018 0.00158 0.00151 0.05276 D62 -0.01476 -0.00010 -0.00002 -0.01321 -0.01328 -0.02803 D63 3.13290 -0.00029 0.00003 -0.02698 -0.02690 3.10601 D64 -0.00037 -0.00005 -0.00001 -0.00450 -0.00452 -0.00489 D65 3.13481 0.00002 -0.00007 0.00013 0.00004 3.13485 D66 -3.13234 -0.00014 0.00023 -0.00912 -0.00888 -3.14122 D67 0.00285 -0.00008 0.00017 -0.00449 -0.00432 -0.00147 D68 -0.00409 -0.00008 0.00005 -0.00627 -0.00624 -0.01032 D69 3.13823 0.00001 0.00001 0.00006 0.00009 3.13832 D70 -3.13924 -0.00015 0.00011 -0.01089 -0.01081 3.13313 D71 0.00308 -0.00006 0.00007 -0.00456 -0.00449 -0.00141 D72 -0.00095 0.00012 -0.00008 0.00718 0.00711 0.00616 D73 -3.13457 0.00007 -0.00004 0.00421 0.00420 -3.13037 D74 3.13991 0.00003 -0.00004 0.00085 0.00080 3.14072 D75 0.00629 -0.00002 -0.00000 -0.00212 -0.00210 0.00419 D76 0.01054 -0.00003 0.00006 0.00265 0.00271 0.01325 D77 -3.13703 0.00016 0.00001 0.01613 0.01623 -3.12079 D78 -3.13898 0.00002 0.00003 0.00559 0.00559 -3.13338 D79 -0.00336 0.00020 -0.00003 0.01907 0.01911 0.01575 D80 1.09619 -0.00005 -0.00165 0.10556 0.10383 1.20002 D81 -3.06469 0.00010 -0.00189 0.10544 0.10347 -2.96122 D82 -1.04874 0.00034 -0.00157 0.12016 0.11850 -0.93025 D83 -2.07615 -0.00001 -0.00177 0.08325 0.08157 -1.99458 D84 0.04615 0.00013 -0.00201 0.08314 0.08122 0.12737 D85 2.06210 0.00037 -0.00169 0.09785 0.09624 2.15834 D86 2.95323 -0.00013 -0.00101 -0.06257 -0.06363 2.88960 D87 -0.17406 -0.00044 -0.00103 -0.07486 -0.07609 -0.25014 D88 -0.15608 -0.00014 -0.00089 -0.03859 -0.03928 -0.19536 D89 2.99982 -0.00046 -0.00091 -0.05088 -0.05174 2.94808 D90 1.03512 -0.00013 0.00536 -0.16580 -0.16045 0.87467 D91 -2.16561 0.00003 0.00501 -0.18072 -0.17575 -2.34136 D92 -1.07218 -0.00015 0.00577 -0.16309 -0.15730 -1.22948 D93 2.01028 0.00001 0.00542 -0.17800 -0.17260 1.83768 D94 -3.11494 0.00017 0.00520 -0.17749 -0.17226 2.99599 D95 -0.03248 0.00033 0.00484 -0.19241 -0.18756 -0.22004 D96 3.07780 0.00035 -0.00054 -0.01558 -0.01599 3.06182 D97 -0.07772 0.00060 -0.00087 -0.01941 -0.02017 -0.09789 D98 -0.00520 0.00014 -0.00020 -0.00145 -0.00168 -0.00688 D99 3.12246 0.00039 -0.00053 -0.00528 -0.00587 3.11659 D100 -3.07492 -0.00035 0.00055 0.00711 0.00777 -3.06715 D101 0.07251 -0.00046 0.00061 0.00509 0.00579 0.07829 D102 0.00888 -0.00019 0.00019 -0.00774 -0.00756 0.00132 D103 -3.12687 -0.00031 0.00024 -0.00976 -0.00954 -3.13642 D104 -0.00141 -0.00003 0.00008 0.00809 0.00819 0.00679 D105 3.13728 0.00011 -0.00002 0.00984 0.00983 -3.13608 D106 -3.12909 -0.00028 0.00042 0.01185 0.01230 -3.11679 D107 0.00959 -0.00014 0.00032 0.01360 0.01393 0.02352 D108 0.00443 -0.00003 0.00005 -0.00550 -0.00545 -0.00102 D109 3.14081 0.00008 -0.00013 -0.00148 -0.00162 3.13920 D110 -3.13425 -0.00017 0.00015 -0.00725 -0.00709 -3.14134 D111 0.00213 -0.00006 -0.00003 -0.00323 -0.00325 -0.00112 D112 -0.00079 -0.00002 -0.00006 -0.00364 -0.00371 -0.00450 D113 3.12995 0.00018 -0.00017 0.00574 0.00559 3.13554 D114 -3.13717 -0.00013 0.00012 -0.00764 -0.00754 3.13847 D115 -0.00643 0.00007 0.00001 0.00174 0.00177 -0.00467 D116 -0.00594 0.00013 -0.00006 0.01032 0.01029 0.00435 D117 3.12980 0.00025 -0.00011 0.01236 0.01228 -3.14110 D118 -3.13672 -0.00007 0.00005 0.00096 0.00102 -3.13570 D119 -0.00098 0.00005 -0.00001 0.00300 0.00302 0.00204 D120 2.04693 0.00013 0.00342 0.11062 0.11411 2.16104 D121 -1.19228 0.00015 0.00352 0.10835 0.11194 -1.08033 D122 -1.10859 0.00047 0.00345 0.12292 0.12629 -0.98231 D123 1.93538 0.00050 0.00354 0.12065 0.12412 2.05950 D124 3.06593 -0.00005 0.00013 0.00327 0.00342 3.06935 D125 -0.08141 0.00003 0.00001 0.01263 0.01264 -0.06878 D126 0.02018 -0.00003 0.00003 0.00578 0.00582 0.02600 D127 -3.12716 0.00005 -0.00009 0.01514 0.01504 -3.11213 D128 -3.04428 0.00002 -0.00004 -0.00916 -0.00920 -3.05348 D129 0.09388 -0.00011 0.00005 -0.01882 -0.01876 0.07512 D130 -0.00051 -0.00004 0.00005 -0.01220 -0.01216 -0.01268 D131 3.13765 -0.00017 0.00014 -0.02186 -0.02172 3.11593 D132 -0.02534 0.00011 -0.00011 0.00748 0.00738 -0.01795 D133 3.12578 0.00002 -0.00009 0.00049 0.00041 3.12619 D134 3.12202 0.00003 0.00001 -0.00187 -0.00186 3.12015 D135 -0.01005 -0.00006 0.00003 -0.00885 -0.00883 -0.01889 D136 0.01066 -0.00012 0.00011 -0.01422 -0.01411 -0.00346 D137 -3.12940 -0.00007 0.00003 -0.01051 -0.01049 -3.13989 D138 -3.14050 -0.00003 0.00009 -0.00719 -0.00711 3.13557 D139 0.00263 0.00002 0.00001 -0.00349 -0.00349 -0.00086 D140 0.00902 0.00006 -0.00003 0.00779 0.00775 0.01677 D141 -3.13603 0.00011 -0.00006 0.01105 0.01100 -3.12503 D142 -3.13410 0.00000 0.00005 0.00408 0.00412 -3.12998 D143 0.00403 0.00006 0.00002 0.00735 0.00737 0.01140 D144 -0.01408 0.00002 -0.00005 0.00547 0.00541 -0.00867 D145 3.13093 0.00016 -0.00014 0.01509 0.01496 -3.13729 D146 3.13096 -0.00003 -0.00002 0.00221 0.00218 3.13314 D147 -0.00722 0.00010 -0.00012 0.01184 0.01173 0.00451 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.743433 0.001800 NO RMS Displacement 0.163582 0.001200 NO Predicted change in Energy=-8.705218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883526 0.754937 1.997525 2 6 0 -4.215957 -0.009981 1.919232 3 1 0 -4.941680 0.423274 2.611745 4 1 0 -4.627319 0.032853 0.913277 5 1 0 -4.071671 -1.058606 2.190332 6 6 0 -3.083507 2.226232 1.604826 7 1 0 -2.136935 2.769602 1.638631 8 1 0 -3.491932 2.306995 0.597613 9 1 0 -3.780582 2.695298 2.301358 10 6 0 -2.308436 0.660743 3.413114 11 1 0 -1.352001 1.183899 3.482680 12 1 0 -2.998709 1.117000 4.122730 13 1 0 -2.154654 -0.380864 3.706285 14 7 0 -1.872542 0.134580 1.107916 15 6 0 -1.917652 0.090439 -0.229771 16 6 0 -0.732512 -0.621961 -0.934614 17 6 0 -0.915805 -2.137083 -1.035206 18 6 0 -2.063804 -2.778732 -0.578857 19 6 0 -2.227708 -4.148689 -0.760591 20 6 0 -1.250052 -4.897940 -1.406128 21 6 0 -0.106001 -4.263032 -1.882732 22 6 0 0.051640 -2.895383 -1.703841 23 1 0 0.936458 -2.406262 -2.095304 24 1 0 0.659414 -4.832164 -2.396901 25 1 0 -1.377894 -5.964905 -1.544090 26 1 0 -3.126134 -4.627559 -0.391712 27 1 0 -2.839432 -2.216849 -0.072622 28 7 0 0.628455 -0.205681 -0.503977 29 6 0 1.324552 0.698521 -1.451667 30 6 0 0.705691 2.082362 -1.541257 31 6 0 0.433618 2.815431 -0.378312 32 6 0 -0.043394 4.115510 -0.458110 33 6 0 -0.265680 4.706037 -1.702445 34 6 0 -0.006049 3.986751 -2.861880 35 6 0 0.479557 2.682651 -2.777380 36 1 0 0.680716 2.126485 -3.686880 37 1 0 -0.180466 4.433763 -3.833172 38 1 0 -0.640339 5.720682 -1.760193 39 1 0 -0.244972 4.673334 0.448312 40 1 0 0.579868 2.360789 0.595604 41 1 0 2.360196 0.783206 -1.128470 42 1 0 1.321688 0.234734 -2.438808 43 6 0 1.193510 -0.683219 0.645276 44 6 0 2.663409 -0.504907 0.880318 45 6 0 3.082888 0.143377 2.041661 46 6 0 4.437942 0.248716 2.331300 47 6 0 5.379690 -0.311630 1.473246 48 6 0 4.962094 -0.981570 0.326210 49 6 0 3.607245 -1.074475 0.026154 50 1 0 3.285935 -1.599937 -0.865057 51 1 0 5.689762 -1.432613 -0.336760 52 1 0 6.435663 -0.230568 1.700354 53 1 0 4.757772 0.765757 3.227300 54 1 0 2.346755 0.561367 2.718056 55 8 0 0.539253 -1.268136 1.516699 56 1 0 -0.808219 -0.245894 -1.952054 57 8 0 -2.827693 0.545081 -0.924168 58 1 0 -1.075682 -0.329294 1.543480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1548499 0.1459412 0.1093745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.6041917032 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.04D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.18D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999650 0.012762 0.003661 0.022868 Ang= 3.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46263987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3267 3085. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1850 244. Error on total polarization charges = 0.02387 SCF Done: E(RB3LYP) = -1267.99842727 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000553708 0.002207978 -0.000679904 2 6 -0.000647434 -0.001483003 -0.001516879 3 1 -0.000170924 0.000381863 -0.000540593 4 1 -0.000582374 0.001061623 0.000841788 5 1 0.000350425 -0.000052380 0.000028455 6 6 0.001163955 0.000103905 0.001385933 7 1 0.000515132 -0.000569993 0.000341785 8 1 0.000860900 -0.000677892 -0.000574887 9 1 0.000943553 0.000418493 -0.000244768 10 6 0.000967668 -0.000208739 0.000076937 11 1 0.000227524 0.000095145 -0.000093931 12 1 0.000605096 -0.000551297 0.000075370 13 1 0.000202399 -0.000020353 0.000098727 14 7 0.000757205 -0.000313059 0.000551973 15 6 -0.000509176 -0.001499124 -0.002175008 16 6 0.001842554 0.000729022 0.000319492 17 6 -0.001550210 0.000052187 -0.001860649 18 6 0.001647414 -0.000252864 -0.000246659 19 6 -0.001040242 -0.001095747 0.000860106 20 6 0.000166668 -0.000084654 0.000561508 21 6 0.000316326 -0.000421393 0.000536561 22 6 0.001644005 0.001719143 -0.001667127 23 1 -0.000157887 -0.000787791 0.000096372 24 1 0.000052810 0.000239087 -0.000011467 25 1 0.000273702 -0.000052299 0.000239790 26 1 -0.000243751 -0.000478124 0.000428630 27 1 -0.000818439 -0.000548352 -0.000203112 28 7 -0.003164510 -0.003145358 -0.001036289 29 6 0.003126580 -0.002938758 0.002353739 30 6 0.005235168 -0.002222803 -0.002676997 31 6 -0.002470731 -0.001161286 0.000457395 32 6 -0.000092487 0.002223816 0.000620246 33 6 0.001452416 -0.000444490 -0.000549297 34 6 -0.000591207 -0.000927582 -0.000182029 35 6 -0.002191129 -0.000003232 0.000763569 36 1 0.000024143 0.000013078 -0.000164416 37 1 0.000004132 0.000042283 0.000036612 38 1 -0.000082093 0.000332827 0.000128071 39 1 0.000186386 -0.000131599 0.000180300 40 1 -0.000755776 0.000841599 -0.000953725 41 1 -0.000120324 0.001160484 0.000999474 42 1 -0.000991809 -0.000276199 -0.000818054 43 6 -0.000130624 0.003819707 -0.000762250 44 6 -0.000981845 0.001411738 0.000092091 45 6 0.001182219 -0.000753337 -0.000268812 46 6 0.000270389 0.000482311 0.000085887 47 6 -0.000847503 -0.000087086 -0.000205744 48 6 -0.000093247 -0.000338239 -0.000307914 49 6 -0.000383882 0.000134824 -0.001277788 50 1 -0.000086542 0.000159633 -0.000457753 51 1 -0.000173733 -0.000107887 -0.000283316 52 1 -0.000150290 -0.000124408 -0.000066258 53 1 0.000219310 -0.000060423 -0.000191061 54 1 -0.000303682 0.000257788 -0.000199121 55 8 -0.001371233 0.002073976 0.004226534 56 1 -0.000196534 0.001675087 0.000655666 57 8 -0.001592015 -0.000133964 0.000941333 58 1 -0.001192740 0.000316119 0.002231466 ------------------------------------------------------------------- Cartesian Forces: Max 0.005235168 RMS 0.001154394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006966805 RMS 0.001154000 Search for a local minimum. Step number 56 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 56 55 DE= 9.53D-04 DEPred=-8.71D-04 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.52D-01 DXMaxT set to 1.03D-01 ITU= -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 ITU= 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00193 0.00201 0.00317 0.00352 Eigenvalues --- 0.00404 0.00561 0.00855 0.00964 0.01367 Eigenvalues --- 0.01518 0.01704 0.01756 0.01938 0.02050 Eigenvalues --- 0.02090 0.02170 0.02238 0.02257 0.02267 Eigenvalues --- 0.02274 0.02279 0.02287 0.02292 0.02294 Eigenvalues --- 0.02296 0.02298 0.02299 0.02303 0.02304 Eigenvalues --- 0.02305 0.02309 0.02311 0.02312 0.02316 Eigenvalues --- 0.02319 0.02357 0.02478 0.02682 0.03111 Eigenvalues --- 0.04380 0.04475 0.04734 0.05246 0.05463 Eigenvalues --- 0.05517 0.05553 0.05603 0.05641 0.05692 Eigenvalues --- 0.05726 0.06064 0.06192 0.06542 0.06852 Eigenvalues --- 0.07036 0.07525 0.10305 0.12354 0.14846 Eigenvalues --- 0.15211 0.15586 0.15645 0.15771 0.15878 Eigenvalues --- 0.15943 0.15968 0.15978 0.15992 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16007 0.16012 0.16018 0.16029 Eigenvalues --- 0.16038 0.16057 0.16128 0.16218 0.16368 Eigenvalues --- 0.16576 0.16877 0.21487 0.21947 0.21982 Eigenvalues --- 0.22028 0.22053 0.22066 0.22144 0.22281 Eigenvalues --- 0.23156 0.23273 0.23430 0.23767 0.24587 Eigenvalues --- 0.25088 0.25196 0.26281 0.27267 0.27923 Eigenvalues --- 0.29267 0.29425 0.29921 0.30019 0.30984 Eigenvalues --- 0.31731 0.32563 0.33527 0.33963 0.34261 Eigenvalues --- 0.34756 0.34988 0.35051 0.35072 0.35084 Eigenvalues --- 0.35178 0.35203 0.35208 0.35352 0.35416 Eigenvalues --- 0.35812 0.35896 0.35915 0.35952 0.35961 Eigenvalues --- 0.35969 0.35985 0.36000 0.36006 0.36011 Eigenvalues --- 0.36011 0.36030 0.36094 0.36135 0.36262 Eigenvalues --- 0.37488 0.40316 0.42177 0.42742 0.43444 Eigenvalues --- 0.43543 0.43592 0.43790 0.44278 0.44630 Eigenvalues --- 0.45625 0.46741 0.47460 0.47884 0.48012 Eigenvalues --- 0.48086 0.48104 0.48328 0.48489 0.48553 Eigenvalues --- 0.49191 0.50736 0.51102 0.56969 0.64554 Eigenvalues --- 0.74490 0.93639 0.94326 RFO step: Lambda=-4.12466508D-04 EMin= 9.16921438D-05 Quartic linear search produced a step of -0.72191. Iteration 1 RMS(Cart)= 0.13048810 RMS(Int)= 0.01959484 Iteration 2 RMS(Cart)= 0.07086473 RMS(Int)= 0.00271587 Iteration 3 RMS(Cart)= 0.00450348 RMS(Int)= 0.00008535 Iteration 4 RMS(Cart)= 0.00001379 RMS(Int)= 0.00008495 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90711 -0.00101 -0.00295 0.00030 -0.00265 2.90446 R2 2.90239 0.00063 -0.00067 0.00230 0.00163 2.90402 R3 2.89288 0.00156 0.00590 -0.00262 0.00327 2.89615 R4 2.80186 0.00307 0.00211 0.00307 0.00518 2.80704 R5 2.06487 -0.00040 -0.00107 0.00069 -0.00038 2.06449 R6 2.05538 0.00143 0.00193 0.00159 0.00352 2.05889 R7 2.06485 -0.00009 -0.00069 0.00041 -0.00028 2.06456 R8 2.06352 -0.00042 -0.00116 0.00117 0.00001 2.06353 R9 2.05955 -0.00122 -0.00119 -0.00147 -0.00266 2.05689 R10 2.06239 0.00076 0.00100 0.00207 0.00307 2.06547 R11 2.06430 0.00013 0.00030 0.00029 0.00058 2.06489 R12 2.05989 0.00058 0.00113 0.00052 0.00165 2.06154 R13 2.06538 -0.00005 -0.00096 0.00094 -0.00002 2.06536 R14 2.53067 0.00195 0.00165 0.00097 0.00262 2.53329 R15 1.92704 -0.00158 -0.00498 0.00148 -0.00350 1.92354 R16 2.93296 0.00135 0.00007 -0.00044 -0.00037 2.93259 R17 2.32756 0.00058 0.00140 -0.00035 0.00105 2.32861 R18 2.89030 0.00054 0.00355 -0.00112 0.00243 2.89273 R19 2.80990 -0.00007 -0.00360 0.00138 -0.00221 2.80768 R20 2.05480 0.00160 0.00434 0.00006 0.00440 2.05920 R21 2.63064 0.00185 0.00167 0.00016 0.00183 2.63246 R22 2.64430 -0.00099 -0.00231 0.00187 -0.00044 2.64386 R23 2.62983 0.00153 0.00285 0.00119 0.00404 2.63387 R24 2.04718 -0.00090 -0.00279 0.00110 -0.00169 2.04549 R25 2.62795 -0.00100 -0.00207 0.00038 -0.00169 2.62626 R26 2.04628 0.00053 0.00099 0.00049 0.00148 2.04776 R27 2.63148 0.00069 -0.00044 0.00235 0.00191 2.63339 R28 2.04736 -0.00005 -0.00032 0.00033 0.00001 2.04737 R29 2.62347 0.00104 0.00285 -0.00094 0.00191 2.62538 R30 2.04767 -0.00009 -0.00009 0.00017 0.00008 2.04775 R31 2.04875 -0.00041 -0.00137 -0.00040 -0.00177 2.04698 R32 2.80308 -0.00361 -0.01498 0.01606 0.00108 2.80416 R33 2.58286 -0.00697 -0.01850 0.00232 -0.01618 2.56668 R34 2.86967 -0.00107 -0.00809 -0.00407 -0.01216 2.85750 R35 2.05641 -0.00127 -0.00313 0.00335 0.00023 2.05663 R36 2.06106 0.00069 0.00403 -0.00216 0.00187 2.06293 R37 2.64822 -0.00255 -0.00655 0.00366 -0.00288 2.64534 R38 2.63173 0.00037 0.00139 -0.00289 -0.00150 2.63024 R39 2.62129 0.00182 0.00386 -0.00451 -0.00064 2.62064 R40 2.04981 -0.00095 -0.00153 0.00313 0.00159 2.05140 R41 2.63649 -0.00073 -0.00142 0.00384 0.00241 2.63890 R42 2.04702 0.00019 0.00001 0.00064 0.00065 2.04767 R43 2.62466 0.00065 0.00135 -0.00155 -0.00021 2.62445 R44 2.04685 0.00023 0.00028 0.00045 0.00073 2.04759 R45 2.63454 -0.00040 -0.00135 0.00378 0.00242 2.63697 R46 2.04724 0.00004 0.00002 0.00038 0.00039 2.04763 R47 2.05014 -0.00003 -0.00153 -0.00021 -0.00174 2.04840 R48 2.83311 0.00299 0.00837 -0.00184 0.00653 2.83963 R49 2.33712 0.00025 0.00215 0.00068 0.00283 2.33995 R50 2.63544 0.00129 0.00271 -0.00070 0.00201 2.63745 R51 2.63536 0.00200 0.00282 0.00044 0.00325 2.63861 R52 2.62608 0.00059 0.00130 -0.00018 0.00111 2.62719 R53 2.04764 -0.00036 -0.00032 -0.00037 -0.00069 2.04696 R54 2.63014 0.00076 0.00021 0.00246 0.00268 2.63282 R55 2.04618 0.00029 0.00064 0.00037 0.00101 2.04719 R56 2.63134 -0.00050 -0.00094 0.00017 -0.00077 2.63057 R57 2.04687 0.00010 -0.00014 0.00064 0.00050 2.04737 R58 2.62820 0.00044 -0.00040 0.00105 0.00066 2.62886 R59 2.04621 0.00029 0.00065 0.00035 0.00100 2.04721 R60 2.04720 -0.00013 0.00075 -0.00224 -0.00149 2.04571 A1 1.92893 0.00025 0.00280 -0.00059 0.00221 1.93115 A2 1.91967 0.00068 -0.00636 0.00049 -0.00588 1.91379 A3 1.93051 -0.00193 -0.00016 -0.00494 -0.00513 1.92537 A4 1.92228 -0.00188 -0.00744 -0.00274 -0.01018 1.91210 A5 1.91366 0.00246 0.00634 0.00946 0.01581 1.92947 A6 1.84723 0.00040 0.00473 -0.00170 0.00303 1.85027 A7 1.92394 -0.00087 -0.01095 0.00353 -0.00742 1.91652 A8 1.93378 0.00032 0.00496 -0.00173 0.00324 1.93702 A9 1.92856 0.00023 0.00192 -0.00025 0.00169 1.93025 A10 1.89584 0.00003 -0.00062 -0.00139 -0.00202 1.89383 A11 1.88702 0.00022 -0.00084 -0.00003 -0.00086 1.88616 A12 1.89358 0.00007 0.00547 -0.00015 0.00535 1.89893 A13 1.93467 -0.00059 -0.00511 0.00019 -0.00493 1.92975 A14 1.93486 0.00043 0.00248 -0.00043 0.00205 1.93691 A15 1.90891 0.00074 0.00842 -0.00030 0.00812 1.91703 A16 1.89292 0.00020 0.00336 -0.00256 0.00080 1.89372 A17 1.89657 -0.00050 -0.00705 0.00050 -0.00655 1.89002 A18 1.89506 -0.00030 -0.00236 0.00267 0.00031 1.89537 A19 1.93728 -0.00000 0.00098 -0.00073 0.00025 1.93753 A20 1.91594 0.00069 0.00129 0.00043 0.00172 1.91766 A21 1.93857 0.00001 -0.00022 0.00004 -0.00017 1.93840 A22 1.88865 -0.00030 -0.00220 0.00129 -0.00091 1.88774 A23 1.89245 0.00003 0.00224 -0.00026 0.00197 1.89443 A24 1.88955 -0.00046 -0.00223 -0.00075 -0.00297 1.88658 A25 2.20205 0.00376 0.01179 0.00425 0.01525 2.21730 A26 2.05655 -0.00106 0.00104 -0.00337 -0.00312 2.05344 A27 2.02415 -0.00273 -0.01506 -0.00216 -0.01800 2.00615 A28 2.02978 0.00259 0.00802 0.00023 0.00825 2.03803 A29 2.18447 0.00008 0.00078 -0.00135 -0.00058 2.18389 A30 2.06870 -0.00269 -0.00892 0.00138 -0.00754 2.06116 A31 1.97475 0.00015 0.00549 0.00087 0.00634 1.98109 A32 2.02515 0.00352 0.00502 -0.00319 0.00182 2.02697 A33 1.78546 -0.00118 -0.00795 0.00138 -0.00656 1.77890 A34 1.98894 -0.00407 -0.01468 -0.00024 -0.01492 1.97402 A35 1.84702 0.00149 0.00962 -0.00358 0.00605 1.85307 A36 1.81099 0.00033 0.00417 0.00538 0.00953 1.82053 A37 2.13397 0.00064 0.00360 0.00252 0.00611 2.14008 A38 2.07762 -0.00044 -0.00250 -0.00257 -0.00507 2.07254 A39 2.06805 -0.00016 0.00028 0.00045 0.00071 2.06876 A40 2.10373 0.00061 0.00367 -0.00103 0.00264 2.10637 A41 2.09967 0.00013 -0.00014 0.00038 0.00024 2.09991 A42 2.07977 -0.00074 -0.00355 0.00066 -0.00288 2.07689 A43 2.10389 -0.00075 -0.00361 0.00035 -0.00326 2.10063 A44 2.08125 0.00082 0.00444 -0.00024 0.00420 2.08545 A45 2.09804 -0.00007 -0.00084 -0.00011 -0.00095 2.09709 A46 2.08381 -0.00002 -0.00074 0.00089 0.00014 2.08395 A47 2.10221 -0.00036 -0.00153 -0.00061 -0.00213 2.10008 A48 2.09714 0.00038 0.00228 -0.00028 0.00201 2.09915 A49 2.09250 0.00108 0.00552 -0.00169 0.00382 2.09632 A50 2.09817 -0.00036 -0.00121 0.00035 -0.00086 2.09731 A51 2.09251 -0.00072 -0.00431 0.00134 -0.00297 2.08954 A52 2.11405 -0.00075 -0.00493 0.00115 -0.00379 2.11027 A53 2.08553 0.00091 0.01119 -0.00612 0.00508 2.09062 A54 2.08357 -0.00016 -0.00625 0.00496 -0.00127 2.08230 A55 1.99890 0.00382 0.01345 -0.00311 0.01035 2.00926 A56 2.12246 -0.00255 -0.01035 -0.00125 -0.01159 2.11086 A57 2.16058 -0.00127 -0.00250 0.00440 0.00191 2.16249 A58 1.98444 0.00314 0.00639 -0.01146 -0.00503 1.97941 A59 1.88000 0.00019 0.00022 0.00049 0.00070 1.88070 A60 1.89421 -0.00140 0.00053 0.00988 0.01045 1.90467 A61 1.91182 -0.00161 -0.00318 0.00660 0.00342 1.91524 A62 1.91032 -0.00032 0.00454 -0.01096 -0.00638 1.90395 A63 1.88011 -0.00014 -0.00956 0.00661 -0.00296 1.87714 A64 2.10234 0.00338 0.00905 -0.02801 -0.01903 2.08330 A65 2.10754 -0.00407 -0.01152 0.02573 0.01417 2.12171 A66 2.07097 0.00070 0.00309 0.00288 0.00598 2.07695 A67 2.10517 -0.00022 -0.00113 -0.00018 -0.00132 2.10385 A68 2.09401 -0.00026 -0.00208 -0.00063 -0.00278 2.09123 A69 2.08386 0.00049 0.00325 0.00105 0.00424 2.08810 A70 2.09763 0.00013 0.00005 -0.00218 -0.00212 2.09552 A71 2.09267 -0.00015 -0.00028 0.00003 -0.00026 2.09241 A72 2.09289 0.00002 0.00023 0.00215 0.00238 2.09526 A73 2.08926 -0.00053 -0.00081 0.00285 0.00203 2.09130 A74 2.09342 0.00054 0.00297 -0.00216 0.00081 2.09423 A75 2.10050 -0.00002 -0.00217 -0.00069 -0.00285 2.09765 A76 2.09318 0.00034 0.00108 -0.00112 -0.00004 2.09314 A77 2.09977 -0.00019 -0.00152 -0.00025 -0.00176 2.09801 A78 2.09023 -0.00014 0.00041 0.00137 0.00179 2.09202 A79 2.11012 -0.00041 -0.00228 -0.00224 -0.00451 2.10561 A80 2.08637 0.00020 -0.00021 -0.00001 -0.00025 2.08612 A81 2.08669 0.00021 0.00248 0.00229 0.00475 2.09144 A82 2.08933 0.00154 0.00273 -0.00065 0.00204 2.09136 A83 2.14005 -0.00641 -0.01599 -0.00171 -0.01775 2.12230 A84 2.05381 0.00486 0.01319 0.00234 0.01549 2.06930 A85 2.07230 -0.00016 0.00558 -0.00202 0.00357 2.07587 A86 2.11643 0.00139 -0.00092 0.00050 -0.00042 2.11601 A87 2.09016 -0.00124 -0.00450 0.00158 -0.00294 2.08722 A88 2.09681 0.00017 0.00129 -0.00125 0.00004 2.09685 A89 2.08839 -0.00012 0.00212 -0.00258 -0.00046 2.08793 A90 2.09798 -0.00006 -0.00341 0.00383 0.00042 2.09840 A91 2.09529 0.00034 0.00118 0.00007 0.00124 2.09653 A92 2.09057 -0.00012 -0.00114 0.00062 -0.00052 2.09005 A93 2.09732 -0.00022 -0.00006 -0.00069 -0.00075 2.09657 A94 2.09281 0.00003 -0.00141 0.00116 -0.00026 2.09255 A95 2.09470 0.00013 0.00179 -0.00056 0.00123 2.09593 A96 2.09567 -0.00015 -0.00037 -0.00060 -0.00097 2.09470 A97 2.09672 -0.00001 0.00072 -0.00197 -0.00126 2.09546 A98 2.09813 -0.00019 -0.00142 0.00016 -0.00126 2.09688 A99 2.08833 0.00020 0.00070 0.00181 0.00252 2.09084 A100 2.09426 0.00071 0.00275 0.00048 0.00322 2.09748 A101 2.09583 0.00006 0.00077 -0.00084 -0.00006 2.09577 A102 2.09303 -0.00077 -0.00347 0.00034 -0.00312 2.08991 D1 -1.06535 0.00137 0.02314 0.00806 0.03119 -1.03416 D2 1.03376 0.00105 0.01841 0.00750 0.02591 1.05967 D3 3.13307 0.00150 0.02989 0.00601 0.03590 -3.11421 D4 1.06090 -0.00038 0.01147 0.00456 0.01601 1.07691 D5 -3.12317 -0.00069 0.00673 0.00400 0.01073 -3.11244 D6 -1.02386 -0.00024 0.01822 0.00252 0.02072 -1.00314 D7 3.09520 -0.00062 0.01333 -0.00016 0.01318 3.10838 D8 -1.08888 -0.00094 0.00859 -0.00072 0.00790 -1.08098 D9 1.01043 -0.00048 0.02008 -0.00220 0.01789 1.02832 D10 -3.12117 -0.00013 -0.04005 0.00675 -0.03331 3.12871 D11 -1.01792 0.00002 -0.03759 0.00337 -0.03423 -1.05215 D12 1.07117 0.00039 -0.03350 0.00621 -0.02730 1.04387 D13 1.03731 0.00010 -0.02901 0.00835 -0.02067 1.01663 D14 3.14055 0.00024 -0.02654 0.00497 -0.02159 3.11896 D15 -1.05354 0.00062 -0.02245 0.00781 -0.01466 -1.06820 D16 -0.98861 -0.00074 -0.03410 0.00647 -0.02761 -1.01622 D17 1.11464 -0.00059 -0.03163 0.00309 -0.02852 1.08611 D18 -3.07945 -0.00022 -0.02754 0.00593 -0.02160 -3.10105 D19 3.12380 -0.00036 0.00980 -0.00538 0.00442 3.12823 D20 -1.07220 -0.00029 0.00852 -0.00395 0.00457 -1.06764 D21 1.01691 -0.00040 0.00645 -0.00458 0.00187 1.01878 D22 -1.02918 -0.00083 0.00437 -0.00760 -0.00323 -1.03242 D23 1.05800 -0.00076 0.00308 -0.00617 -0.00309 1.05491 D24 -3.13607 -0.00087 0.00101 -0.00680 -0.00579 3.14133 D25 1.03799 0.00134 0.01067 0.00122 0.01190 1.04988 D26 3.12517 0.00141 0.00938 0.00265 0.01204 3.13721 D27 -1.06890 0.00130 0.00732 0.00202 0.00934 -1.05956 D28 1.15655 -0.00101 -0.08823 0.00857 -0.07967 1.07687 D29 -1.95211 0.00036 -0.04310 0.05757 0.01449 -1.93762 D30 -0.97507 -0.00171 -0.09593 0.00625 -0.08969 -1.06476 D31 2.19945 -0.00034 -0.05080 0.05524 0.00448 2.20393 D32 -3.04797 -0.00099 -0.09313 0.00552 -0.08765 -3.13561 D33 0.12656 0.00038 -0.04800 0.05452 0.00652 0.13308 D34 -3.13984 0.00057 0.02823 -0.01860 0.00954 -3.13030 D35 -0.02227 -0.00060 0.02304 -0.00581 0.01718 -0.00509 D36 -0.03065 -0.00076 -0.01544 -0.06682 -0.08221 -0.11286 D37 3.08693 -0.00192 -0.02063 -0.05403 -0.07457 3.01235 D38 1.48364 -0.00225 -0.04176 0.06753 0.02574 1.50939 D39 -0.86291 0.00009 -0.03047 0.07038 0.03991 -0.82300 D40 -2.82076 -0.00111 -0.03270 0.06449 0.03178 -2.78898 D41 -1.63560 -0.00120 -0.03708 0.05566 0.01858 -1.61702 D42 2.30103 0.00114 -0.02579 0.05852 0.03274 2.33378 D43 0.34318 -0.00006 -0.02802 0.05262 0.02462 0.36780 D44 0.04099 -0.00087 -0.00932 -0.04762 -0.05694 -0.01595 D45 3.09074 -0.00038 0.01187 -0.04244 -0.03058 3.06016 D46 2.40446 0.00034 -0.01138 -0.05182 -0.06320 2.34126 D47 -0.82897 0.00083 0.00982 -0.04664 -0.03684 -0.86581 D48 -1.90018 -0.00039 -0.00803 -0.04763 -0.05563 -1.95581 D49 1.14957 0.00010 0.01317 -0.04245 -0.02927 1.12030 D50 -1.80095 -0.00040 0.01177 0.01761 0.02937 -1.77158 D51 1.39237 -0.00030 -0.00405 0.01667 0.01266 1.40502 D52 2.14203 0.00004 0.01403 0.02002 0.03400 2.17603 D53 -0.94784 0.00014 -0.00178 0.01907 0.01729 -0.93055 D54 0.14209 -0.00002 0.00709 0.02116 0.02824 0.17033 D55 -2.94777 0.00008 -0.00873 0.02022 0.01153 -2.93625 D56 3.07396 0.00013 0.01085 0.00021 0.01108 3.08504 D57 -0.07296 0.00018 0.00765 0.00321 0.01089 -0.06208 D58 0.02373 -0.00034 -0.01013 -0.00479 -0.01493 0.00879 D59 -3.12319 -0.00029 -0.01333 -0.00179 -0.01513 -3.13832 D60 -3.08127 -0.00016 -0.01093 -0.00022 -0.01110 -3.09237 D61 0.05276 -0.00006 -0.00109 -0.00226 -0.00337 0.04939 D62 -0.02803 0.00035 0.00959 0.00488 0.01447 -0.01356 D63 3.10601 0.00045 0.01942 0.00284 0.02220 3.12821 D64 -0.00489 0.00013 0.00326 0.00178 0.00506 0.00016 D65 3.13485 0.00008 -0.00003 0.00307 0.00305 3.13790 D66 -3.14122 0.00008 0.00641 -0.00119 0.00524 -3.13598 D67 -0.00147 0.00003 0.00312 0.00009 0.00323 0.00175 D68 -0.01032 0.00011 0.00450 0.00124 0.00574 -0.00458 D69 3.13832 -0.00003 -0.00007 0.00063 0.00056 3.13888 D70 3.13313 0.00016 0.00781 -0.00006 0.00776 3.14090 D71 -0.00141 0.00001 0.00324 -0.00066 0.00258 0.00117 D72 0.00616 -0.00011 -0.00513 -0.00115 -0.00629 -0.00013 D73 -3.13037 -0.00011 -0.00303 -0.00059 -0.00363 -3.13401 D74 3.14072 0.00003 -0.00058 -0.00054 -0.00112 3.13959 D75 0.00419 0.00004 0.00152 0.00002 0.00153 0.00572 D76 0.01325 -0.00011 -0.00196 -0.00196 -0.00391 0.00934 D77 -3.12079 -0.00021 -0.01172 0.00013 -0.01163 -3.13242 D78 -3.13338 -0.00011 -0.00404 -0.00253 -0.00655 -3.13993 D79 0.01575 -0.00022 -0.01380 -0.00044 -0.01427 0.00149 D80 1.20002 0.00017 -0.07495 -0.04869 -0.12365 1.07637 D81 -2.96122 0.00029 -0.07470 -0.04736 -0.12206 -3.08328 D82 -0.93025 -0.00050 -0.08554 -0.03415 -0.11967 -1.04992 D83 -1.99458 0.00003 -0.05888 -0.04792 -0.10682 -2.10140 D84 0.12737 0.00015 -0.05863 -0.04659 -0.10523 0.02214 D85 2.15834 -0.00064 -0.06948 -0.03338 -0.10284 2.05549 D86 2.88960 0.00005 0.04593 -0.03119 0.01483 2.90443 D87 -0.25014 0.00061 0.05493 -0.01916 0.03576 -0.21439 D88 -0.19536 0.00001 0.02836 -0.03197 -0.00360 -0.19896 D89 2.94808 0.00057 0.03735 -0.01995 0.01732 2.96540 D90 0.87467 0.00078 0.11583 0.20714 0.32300 1.19766 D91 -2.34136 0.00094 0.12688 0.21677 0.34364 -1.99772 D92 -1.22948 -0.00042 0.11355 0.20946 0.32303 -0.90645 D93 1.83768 -0.00026 0.12460 0.21909 0.34367 2.18135 D94 2.99599 0.00089 0.12435 0.20401 0.32837 -2.95883 D95 -0.22004 0.00105 0.13540 0.21364 0.34901 0.12898 D96 3.06182 0.00011 0.01154 0.01318 0.02448 3.08630 D97 -0.09789 0.00045 0.01456 0.02844 0.04278 -0.05511 D98 -0.00688 0.00016 0.00121 0.00275 0.00398 -0.00290 D99 3.11659 0.00051 0.00424 0.01801 0.02229 3.13888 D100 -3.06715 -0.00028 -0.00561 -0.01003 -0.01592 -3.08308 D101 0.07829 -0.00030 -0.00418 -0.02253 -0.02692 0.05137 D102 0.00132 -0.00001 0.00546 -0.00189 0.00360 0.00492 D103 -3.13642 -0.00003 0.00689 -0.01439 -0.00740 3.13937 D104 0.00679 -0.00021 -0.00592 -0.00016 -0.00612 0.00067 D105 -3.13608 -0.00007 -0.00709 0.00208 -0.00500 -3.14109 D106 -3.11679 -0.00054 -0.00888 -0.01532 -0.02431 -3.14111 D107 0.02352 -0.00041 -0.01006 -0.01308 -0.02320 0.00033 D108 -0.00102 0.00010 0.00394 -0.00335 0.00061 -0.00041 D109 3.13920 0.00005 0.00117 -0.00274 -0.00154 3.13766 D110 -3.14134 -0.00003 0.00512 -0.00559 -0.00051 3.14134 D111 -0.00112 -0.00008 0.00235 -0.00498 -0.00265 -0.00377 D112 -0.00450 0.00005 0.00268 0.00420 0.00691 0.00241 D113 3.13554 -0.00004 -0.00404 0.00741 0.00336 3.13890 D114 3.13847 0.00010 0.00544 0.00359 0.00906 -3.13565 D115 -0.00467 0.00001 -0.00127 0.00680 0.00551 0.00084 D116 0.00435 -0.00009 -0.00743 -0.00159 -0.00906 -0.00471 D117 -3.14110 -0.00007 -0.00887 0.01091 0.00196 -3.13914 D118 -3.13570 -0.00000 -0.00074 -0.00478 -0.00552 -3.14122 D119 0.00204 0.00002 -0.00218 0.00772 0.00550 0.00754 D120 2.16104 0.00034 -0.08238 0.10380 0.02148 2.18252 D121 -1.08033 0.00020 -0.08081 0.10453 0.02376 -1.05657 D122 -0.98231 -0.00020 -0.09117 0.09236 0.00115 -0.98116 D123 2.05950 -0.00034 -0.08960 0.09309 0.00344 2.06294 D124 3.06935 -0.00006 -0.00247 -0.00367 -0.00613 3.06322 D125 -0.06878 -0.00019 -0.00912 -0.00361 -0.01271 -0.08149 D126 0.02600 -0.00008 -0.00420 -0.00433 -0.00852 0.01748 D127 -3.11213 -0.00021 -0.01086 -0.00427 -0.01510 -3.12723 D128 -3.05348 0.00034 0.00664 0.00542 0.01207 -3.04141 D129 0.07512 0.00020 0.01354 0.00421 0.01775 0.09287 D130 -0.01268 0.00026 0.00878 0.00595 0.01474 0.00206 D131 3.11593 0.00013 0.01568 0.00474 0.02042 3.13635 D132 -0.01795 -0.00018 -0.00533 0.00056 -0.00476 -0.02272 D133 3.12619 -0.00003 -0.00030 0.00126 0.00097 3.12716 D134 3.12015 -0.00005 0.00135 0.00048 0.00185 3.12200 D135 -0.01889 0.00011 0.00638 0.00119 0.00758 -0.01130 D136 -0.00346 0.00022 0.01019 0.00160 0.01180 0.00834 D137 -3.13989 0.00018 0.00757 0.00101 0.00859 -3.13130 D138 3.13557 0.00006 0.00513 0.00090 0.00604 -3.14157 D139 -0.00086 0.00002 0.00252 0.00031 0.00283 0.00197 D140 0.01677 -0.00003 -0.00559 0.00003 -0.00557 0.01121 D141 -3.12503 -0.00007 -0.00794 0.00008 -0.00786 -3.13289 D142 -3.12998 0.00001 -0.00298 0.00061 -0.00236 -3.13234 D143 0.01140 -0.00003 -0.00532 0.00067 -0.00464 0.00675 D144 -0.00867 -0.00021 -0.00391 -0.00382 -0.00773 -0.01639 D145 -3.13729 -0.00008 -0.01080 -0.00261 -0.01341 3.13248 D146 3.13314 -0.00017 -0.00157 -0.00388 -0.00545 3.12769 D147 0.00451 -0.00004 -0.00847 -0.00266 -0.01113 -0.00662 Item Value Threshold Converged? Maximum Force 0.006967 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 1.341656 0.001800 NO RMS Displacement 0.176123 0.001200 NO Predicted change in Energy=-4.306593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871951 -0.053061 2.122365 2 6 0 -3.944656 -1.150705 2.040074 3 1 0 -4.740493 -0.945302 2.759776 4 1 0 -4.382509 -1.194381 1.043365 5 1 0 -3.515207 -2.126442 2.279052 6 6 0 -3.483000 1.325165 1.824568 7 1 0 -2.722525 2.105521 1.896179 8 1 0 -3.913339 1.352907 0.825176 9 1 0 -4.270597 1.546184 2.549474 10 6 0 -2.248092 -0.045976 3.522204 11 1 0 -1.471549 0.718691 3.601216 12 1 0 -3.014153 0.169008 4.268552 13 1 0 -1.805540 -1.016628 3.759915 14 7 0 -1.761372 -0.345629 1.180298 15 6 0 -1.839149 -0.443086 -0.154451 16 6 0 -0.524261 -0.775061 -0.908860 17 6 0 -0.243272 -2.276098 -1.014601 18 6 0 -1.086346 -3.238496 -0.463624 19 6 0 -0.827574 -4.596475 -0.641280 20 6 0 0.279003 -5.010787 -1.372891 21 6 0 1.125625 -4.055898 -1.932669 22 6 0 0.861996 -2.703004 -1.758597 23 1 0 1.523894 -1.971891 -2.206620 24 1 0 1.988032 -4.365084 -2.511369 25 1 0 0.481061 -6.066521 -1.508548 26 1 0 -1.494359 -5.328574 -0.201190 27 1 0 -1.951491 -2.940443 0.114593 28 7 0 0.671545 0.015862 -0.519023 29 6 0 1.028465 1.117188 -1.447269 30 6 0 -0.050044 2.169468 -1.573948 31 6 0 -0.331616 2.998752 -0.481888 32 6 0 -1.269493 4.014390 -0.591614 33 6 0 -1.943198 4.217173 -1.797874 34 6 0 -1.671003 3.399470 -2.886924 35 6 0 -0.728278 2.377141 -2.771507 36 1 0 -0.515399 1.741305 -3.623197 37 1 0 -2.191898 3.549674 -3.825116 38 1 0 -2.678403 5.008742 -1.881195 39 1 0 -1.478826 4.650359 0.260365 40 1 0 0.187718 2.846965 0.459221 41 1 0 1.946601 1.573990 -1.082845 42 1 0 1.237587 0.699729 -2.434037 43 6 0 1.387495 -0.301604 0.590669 44 6 0 2.747312 0.302314 0.800895 45 6 0 3.004562 0.990296 1.987665 46 6 0 4.279819 1.478175 2.249369 47 6 0 5.312569 1.258708 1.340333 48 6 0 5.063763 0.558099 0.163469 49 6 0 3.783060 0.089346 -0.110972 50 1 0 3.593496 -0.447531 -1.031692 51 1 0 5.865634 0.378159 -0.542395 52 1 0 6.308354 1.630907 1.549324 53 1 0 4.469275 2.022955 3.166383 54 1 0 2.204633 1.144209 2.701634 55 8 0 0.958288 -1.101427 1.432882 56 1 0 -0.752960 -0.437165 -1.919272 57 8 0 -2.869373 -0.306267 -0.816530 58 1 0 -0.859990 -0.602017 1.577638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1565439 0.1446115 0.1106478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.1774334265 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.02D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.83D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990949 0.018945 -0.016946 -0.131807 Ang= 15.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987760 0.006219 -0.022507 -0.154225 Ang= 17.95 deg. 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. Inv3: Mode=1 IEnd= 47401875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 3651 3553. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-14 for 2734 2712. Error on total polarization charges = 0.02355 SCF Done: E(RB3LYP) = -1267.99938781 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000052433 0.000139046 0.000777632 2 6 0.000140777 0.000082066 0.000177926 3 1 -0.000080670 0.000020448 -0.000039828 4 1 0.000058947 -0.000211328 -0.000009758 5 1 -0.000055846 0.000139200 0.000047486 6 6 -0.000738456 -0.000263941 -0.000403394 7 1 0.000070197 -0.000057565 0.000073091 8 1 -0.000203862 0.000476685 0.000264254 9 1 -0.000636619 -0.000280059 -0.000140783 10 6 0.000292784 -0.000454041 -0.000263429 11 1 0.000062353 -0.000086371 0.000054466 12 1 -0.000053727 -0.000097026 -0.000033406 13 1 0.000135839 -0.000027667 -0.000105885 14 7 0.000524370 -0.000464168 -0.000740503 15 6 0.000577049 0.000556541 0.000641545 16 6 0.000011790 -0.000270204 0.000145387 17 6 -0.000645428 -0.000289761 -0.000990832 18 6 0.000110070 -0.000059164 0.000279703 19 6 0.000218753 0.000181499 -0.000030400 20 6 -0.000159919 0.000016677 -0.000323266 21 6 0.000047128 -0.000155714 0.000521738 22 6 0.000917909 0.000285410 0.000509934 23 1 -0.000408545 0.000097389 -0.000005320 24 1 0.000063718 -0.000019709 -0.000018760 25 1 0.000016852 0.000024069 -0.000021409 26 1 -0.000014150 0.000006822 -0.000051933 27 1 -0.000192955 -0.000021266 0.000021764 28 7 -0.002983402 0.002250581 -0.000056302 29 6 -0.000611828 -0.001972222 0.001665876 30 6 0.005236154 -0.001339380 -0.003767152 31 6 -0.000645408 0.000050179 0.000337822 32 6 0.000310261 0.001880200 0.001214343 33 6 0.001504353 -0.000643690 -0.000412013 34 6 -0.000889388 -0.001347705 0.000461635 35 6 -0.000404901 0.000776633 -0.000406241 36 1 -0.000499529 0.000500043 -0.000038695 37 1 -0.000054321 -0.000139867 -0.000071179 38 1 -0.000117214 0.000094086 -0.000214190 39 1 -0.000042156 0.000205762 -0.000018965 40 1 -0.000581853 0.000870358 0.000043275 41 1 0.000045352 0.000827040 0.001752673 42 1 -0.000968240 -0.001401303 0.000032180 43 6 -0.000294957 -0.000513536 -0.000608570 44 6 -0.000701052 0.000749893 0.000215160 45 6 0.000184641 -0.000342829 -0.000095730 46 6 -0.000186112 -0.000085900 -0.000127736 47 6 0.000223121 0.000017706 0.000131362 48 6 0.000280437 -0.000045434 -0.000078529 49 6 0.000337799 0.000116483 -0.000580636 50 1 -0.000444816 -0.000307050 0.000113485 51 1 0.000047159 0.000012926 0.000139296 52 1 0.000077983 0.000003234 0.000087472 53 1 -0.000061405 0.000076750 -0.000029129 54 1 -0.000063182 -0.000157177 -0.000038179 55 8 0.000875437 0.000753930 -0.000092270 56 1 -0.000023432 -0.000251931 -0.000051180 57 8 0.000171616 0.000020408 -0.000090329 58 1 0.000272958 0.000073945 0.000246427 ------------------------------------------------------------------- Cartesian Forces: Max 0.005236154 RMS 0.000751168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468693 RMS 0.000594369 Search for a local minimum. Step number 57 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 55 57 DE= -7.65D-06 DEPred=-4.31D-04 R= 1.78D-02 Trust test= 1.78D-02 RLast= 5.73D-01 DXMaxT set to 5.15D-02 ITU= -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 ITU= -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00129 0.00201 0.00315 0.00350 Eigenvalues --- 0.00404 0.00526 0.00811 0.00962 0.01325 Eigenvalues --- 0.01518 0.01636 0.01800 0.01945 0.01981 Eigenvalues --- 0.02135 0.02154 0.02240 0.02257 0.02265 Eigenvalues --- 0.02274 0.02281 0.02286 0.02292 0.02295 Eigenvalues --- 0.02297 0.02299 0.02301 0.02303 0.02304 Eigenvalues --- 0.02306 0.02309 0.02311 0.02312 0.02316 Eigenvalues --- 0.02350 0.02373 0.02411 0.02725 0.03116 Eigenvalues --- 0.04191 0.04598 0.04817 0.05382 0.05499 Eigenvalues --- 0.05537 0.05578 0.05673 0.05681 0.05687 Eigenvalues --- 0.05840 0.06099 0.06179 0.06551 0.06785 Eigenvalues --- 0.06984 0.07420 0.10300 0.14422 0.14758 Eigenvalues --- 0.15424 0.15487 0.15644 0.15775 0.15878 Eigenvalues --- 0.15939 0.15963 0.15982 0.15990 0.15997 Eigenvalues --- 0.15997 0.15999 0.16001 0.16001 0.16004 Eigenvalues --- 0.16004 0.16007 0.16013 0.16015 0.16025 Eigenvalues --- 0.16036 0.16116 0.16147 0.16221 0.16447 Eigenvalues --- 0.16626 0.17145 0.21419 0.21542 0.21978 Eigenvalues --- 0.21998 0.22039 0.22063 0.22173 0.22360 Eigenvalues --- 0.22880 0.23263 0.23348 0.23778 0.24516 Eigenvalues --- 0.24612 0.25238 0.25874 0.27223 0.27883 Eigenvalues --- 0.29268 0.29436 0.30020 0.30146 0.31273 Eigenvalues --- 0.31308 0.33171 0.33556 0.34138 0.34272 Eigenvalues --- 0.34777 0.34991 0.35052 0.35067 0.35076 Eigenvalues --- 0.35178 0.35203 0.35221 0.35350 0.35380 Eigenvalues --- 0.35812 0.35895 0.35937 0.35947 0.35962 Eigenvalues --- 0.35969 0.35985 0.36000 0.36007 0.36008 Eigenvalues --- 0.36012 0.36029 0.36095 0.36140 0.36272 Eigenvalues --- 0.37530 0.39474 0.42110 0.42630 0.43390 Eigenvalues --- 0.43450 0.43554 0.43797 0.44372 0.44819 Eigenvalues --- 0.45060 0.46746 0.47462 0.47803 0.48011 Eigenvalues --- 0.48041 0.48161 0.48289 0.48485 0.48555 Eigenvalues --- 0.49293 0.49777 0.50816 0.57034 0.65405 Eigenvalues --- 0.74613 0.93637 0.94320 RFO step: Lambda=-1.49937082D-03 EMin= 3.16276400D-04 Quartic linear search produced a step of -0.51115. Maximum step size ( 0.051) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.08072737 RMS(Int)= 0.00212690 Iteration 2 RMS(Cart)= 0.00569227 RMS(Int)= 0.00002539 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00002408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90446 0.00016 -0.00074 0.00055 -0.00019 2.90427 R2 2.90402 -0.00076 -0.00131 0.00098 -0.00033 2.90369 R3 2.89615 0.00087 0.00250 -0.00121 0.00129 2.89745 R4 2.80704 -0.00076 -0.00115 0.00046 -0.00069 2.80634 R5 2.06449 -0.00009 -0.00056 0.00031 -0.00025 2.06424 R6 2.05889 -0.00019 -0.00043 -0.00060 -0.00103 2.05786 R7 2.06456 -0.00009 -0.00035 0.00042 0.00007 2.06464 R8 2.06353 -0.00007 -0.00083 0.00107 0.00024 2.06377 R9 2.05689 0.00057 0.00051 0.00098 0.00150 2.05839 R10 2.06547 -0.00063 -0.00086 -0.00088 -0.00174 2.06373 R11 2.06489 -0.00006 -0.00009 -0.00024 -0.00033 2.06456 R12 2.06154 -0.00006 -0.00004 -0.00043 -0.00047 2.06106 R13 2.06536 -0.00005 -0.00067 0.00073 0.00006 2.06542 R14 2.53329 0.00042 -0.00017 0.00002 -0.00015 2.53314 R15 1.92354 -0.00026 -0.00174 0.00225 0.00051 1.92405 R16 2.93259 0.00057 0.00024 0.00640 0.00664 2.93923 R17 2.32861 -0.00005 0.00046 -0.00126 -0.00080 2.32780 R18 2.89273 -0.00006 0.00127 -0.00024 0.00103 2.89376 R19 2.80768 0.00025 -0.00142 -0.00097 -0.00238 2.80530 R20 2.05920 -0.00021 0.00083 -0.00114 -0.00032 2.05889 R21 2.63246 0.00024 0.00025 0.00109 0.00134 2.63380 R22 2.64386 -0.00069 -0.00141 -0.00032 -0.00173 2.64212 R23 2.63387 -0.00029 -0.00005 -0.00214 -0.00219 2.63168 R24 2.04549 -0.00016 -0.00111 0.00113 0.00002 2.04551 R25 2.62626 -0.00008 -0.00060 0.00198 0.00137 2.62763 R26 2.04776 -0.00005 -0.00005 -0.00034 -0.00040 2.04736 R27 2.63339 -0.00042 -0.00129 -0.00080 -0.00208 2.63131 R28 2.04737 -0.00003 -0.00023 0.00022 -0.00002 2.04736 R29 2.62538 0.00017 0.00104 0.00016 0.00120 2.62658 R30 2.04775 -0.00004 -0.00010 0.00010 -0.00000 2.04775 R31 2.04698 0.00014 -0.00007 0.00107 0.00100 2.04799 R32 2.80416 -0.00212 -0.01116 -0.00217 -0.01333 2.79083 R33 2.56668 0.00019 -0.00483 0.01363 0.00880 2.57548 R34 2.85750 0.00221 0.00049 0.01098 0.01147 2.86897 R35 2.05663 -0.00188 -0.00233 -0.00122 -0.00355 2.05308 R36 2.06293 0.00062 0.00190 -0.00132 0.00058 2.06351 R37 2.64534 -0.00030 -0.00317 -0.00309 -0.00626 2.63908 R38 2.63024 0.00072 0.00175 0.00534 0.00708 2.63732 R39 2.62064 0.00162 0.00306 0.00332 0.00638 2.62703 R40 2.05140 -0.00098 -0.00190 -0.00128 -0.00318 2.04822 R41 2.63890 -0.00142 -0.00224 -0.00423 -0.00646 2.63244 R42 2.04767 -0.00004 -0.00033 0.00035 0.00002 2.04769 R43 2.62445 0.00050 0.00107 0.00365 0.00472 2.62917 R44 2.04759 -0.00003 -0.00018 -0.00023 -0.00040 2.04718 R45 2.63697 -0.00101 -0.00219 -0.00352 -0.00571 2.63126 R46 2.04763 -0.00012 -0.00019 0.00013 -0.00006 2.04757 R47 2.04840 0.00049 -0.00019 0.00184 0.00165 2.05004 R48 2.83963 0.00027 0.00259 -0.00317 -0.00058 2.83905 R49 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-0.19737 D89 2.96540 -0.00087 0.01759 -0.03084 -0.01327 2.95213 D90 1.19766 -0.00026 -0.08309 -0.07172 -0.15482 1.04284 D91 -1.99772 -0.00010 -0.08582 -0.05951 -0.14533 -2.14304 D92 -0.90645 -0.00026 -0.08471 -0.07328 -0.15799 -1.06444 D93 2.18135 -0.00010 -0.08744 -0.06107 -0.14850 2.03285 D94 -2.95883 -0.00014 -0.07980 -0.07111 -0.15092 -3.10975 D95 0.12898 0.00003 -0.08253 -0.05890 -0.14143 -0.01245 D96 3.08630 0.00031 -0.00434 0.02143 0.01727 3.10357 D97 -0.05511 0.00031 -0.01156 0.02840 0.01699 -0.03812 D98 -0.00290 0.00024 -0.00118 0.00987 0.00867 0.00577 D99 3.13888 0.00025 -0.00839 0.01684 0.00839 -3.13592 D100 -3.08308 -0.00061 0.00417 -0.02594 -0.02159 -3.10466 D101 0.05137 -0.00046 0.01080 -0.02548 -0.01451 0.03687 D102 0.00492 -0.00028 0.00202 -0.01323 -0.01123 -0.00631 D103 3.13937 -0.00013 0.00866 -0.01277 -0.00416 3.13521 D104 0.00067 -0.00011 -0.00106 -0.00068 -0.00171 -0.00105 D105 -3.14109 0.00003 -0.00247 0.00416 0.00168 -3.13941 D106 -3.14111 -0.00011 0.00614 -0.00764 -0.00143 3.14064 D107 0.00033 0.00003 0.00474 -0.00281 0.00196 0.00229 D108 -0.00041 0.00002 0.00247 -0.00527 -0.00282 -0.00323 D109 3.13766 0.00016 0.00161 0.00358 0.00518 -3.14034 D110 3.14134 -0.00013 0.00388 -0.01011 -0.00623 3.13512 D111 -0.00377 0.00002 0.00302 -0.00125 0.00178 -0.00199 D112 0.00241 -0.00005 -0.00163 0.00194 0.00029 0.00270 D113 3.13890 0.00008 -0.00457 0.00811 0.00356 -3.14073 D114 -3.13565 -0.00020 -0.00078 -0.00694 -0.00773 3.13980 D115 0.00084 -0.00007 -0.00372 -0.00076 -0.00446 -0.00362 D116 -0.00471 0.00019 -0.00063 0.00742 0.00684 0.00212 D117 -3.13914 0.00003 -0.00728 0.00694 -0.00026 -3.13940 D118 -3.14122 0.00006 0.00230 0.00127 0.00357 -3.13765 D119 0.00754 -0.00010 -0.00435 0.00078 -0.00353 0.00401 D120 2.18252 -0.00030 -0.06931 0.05110 -0.01818 2.16434 D121 -1.05657 -0.00046 -0.06937 0.04853 -0.02082 -1.07739 D122 -0.98116 0.00048 -0.06514 0.06145 -0.00371 -0.98487 D123 2.06294 0.00033 -0.06520 0.05888 -0.00635 2.05659 D124 3.06322 0.00006 0.00139 0.00165 0.00306 3.06628 D125 -0.08149 0.00006 0.00004 0.00651 0.00656 -0.07493 D126 0.01748 0.00012 0.00138 0.00359 0.00497 0.02245 D127 -3.12723 0.00012 0.00003 0.00844 0.00848 -3.11875 D128 -3.04141 0.00007 -0.00147 -0.00078 -0.00223 -3.04364 D129 0.09287 -0.00009 0.00052 -0.01056 -0.01003 0.08284 D130 0.00206 -0.00012 -0.00132 -0.00416 -0.00548 -0.00342 D131 3.13635 -0.00028 0.00066 -0.01394 -0.01328 3.12307 D132 -0.02272 -0.00005 -0.00134 0.00124 -0.00009 -0.02281 D133 3.12716 -0.00006 -0.00071 -0.00062 -0.00133 3.12584 D134 3.12200 -0.00004 0.00001 -0.00363 -0.00361 3.11839 D135 -0.01130 -0.00006 0.00064 -0.00550 -0.00485 -0.01615 D136 0.00834 -0.00005 0.00118 -0.00550 -0.00431 0.00403 D137 -3.13130 0.00001 0.00097 -0.00368 -0.00271 -3.13401 D138 -3.14157 -0.00003 0.00055 -0.00363 -0.00307 3.13854 D139 0.00197 0.00003 0.00033 -0.00180 -0.00146 0.00051 D140 0.01121 0.00006 -0.00111 0.00493 0.00381 0.01502 D141 -3.13289 0.00010 -0.00160 0.00656 0.00495 -3.12794 D142 -3.13234 -0.00000 -0.00090 0.00311 0.00221 -3.13013 D143 0.00675 0.00004 -0.00139 0.00473 0.00334 0.01010 D144 -0.01639 0.00003 0.00118 -0.00009 0.00110 -0.01530 D145 3.13248 0.00019 -0.00079 0.00966 0.00886 3.14135 D146 3.12769 -0.00002 0.00167 -0.00171 -0.00004 3.12765 D147 -0.00662 0.00014 -0.00031 0.00803 0.00772 0.00111 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.623107 0.001800 NO RMS Displacement 0.082591 0.001200 NO Predicted change in Energy=-6.530757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901555 0.386363 2.082874 2 6 0 -4.152997 -0.495555 1.948350 3 1 0 -4.914259 -0.171543 2.661598 4 1 0 -4.568883 -0.431386 0.943969 5 1 0 -3.912309 -1.539912 2.160654 6 6 0 -3.243914 1.857782 1.802236 7 1 0 -2.355204 2.484654 1.901791 8 1 0 -3.645018 1.980730 0.797015 9 1 0 -3.991430 2.202812 2.519738 10 6 0 -2.321003 0.250714 3.495481 11 1 0 -1.420571 0.858991 3.608681 12 1 0 -3.052615 0.586870 4.231211 13 1 0 -2.066836 -0.788518 3.719060 14 7 0 -1.837966 -0.078065 1.156340 15 6 0 -1.901198 -0.113885 -0.182169 16 6 0 -0.655838 -0.671752 -0.928527 17 6 0 -0.652759 -2.198122 -1.051404 18 6 0 -1.679149 -2.992303 -0.543139 19 6 0 -1.674021 -4.371323 -0.737258 20 6 0 -0.642658 -4.978708 -1.444941 21 6 0 0.380821 -4.192761 -1.968050 22 6 0 0.370015 -2.816028 -1.777320 23 1 0 1.166201 -2.218344 -2.205539 24 1 0 1.186516 -4.650125 -2.530106 25 1 0 -0.637026 -6.052127 -1.591661 26 1 0 -2.480230 -4.969270 -0.329482 27 1 0 -2.492744 -2.544525 0.012942 28 7 0 0.659322 -0.115759 -0.522362 29 6 0 1.231292 0.891900 -1.438077 30 6 0 0.423081 2.173079 -1.539487 31 6 0 0.178766 2.964808 -0.415296 32 6 0 -0.524437 4.158424 -0.530788 33 6 0 -0.993094 4.579054 -1.773349 34 6 0 -0.750484 3.799986 -2.900248 35 6 0 -0.045267 2.605311 -2.781080 36 1 0 0.142300 2.003521 -3.663993 37 1 0 -1.109975 4.118540 -3.871492 38 1 0 -1.539773 5.510268 -1.860359 39 1 0 -0.704814 4.763547 0.349815 40 1 0 0.539162 2.648479 0.556728 41 1 0 2.232434 1.126948 -1.087607 42 1 0 1.330223 0.446967 -2.430362 43 6 0 1.289986 -0.546471 0.606445 44 6 0 2.730810 -0.191016 0.840479 45 6 0 3.065983 0.470626 2.024073 46 6 0 4.396806 0.738366 2.322308 47 6 0 5.404058 0.323463 1.454334 48 6 0 5.075026 -0.355719 0.285076 49 6 0 3.741912 -0.605051 -0.026978 50 1 0 3.493508 -1.134117 -0.939040 51 1 0 5.854527 -0.692037 -0.387614 52 1 0 6.441776 0.525912 1.690175 53 1 0 4.647762 1.264844 3.235051 54 1 0 2.282594 0.773409 2.708142 55 8 0 0.712472 -1.237200 1.454956 56 1 0 -0.806760 -0.288416 -1.937150 57 8 0 -2.870561 0.238557 -0.855595 58 1 0 -1.004421 -0.497348 1.563843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1545017 0.1448082 0.1101550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2944.3534706876 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.03D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.78D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.995672 -0.008445 0.012233 0.091741 Ang= -10.67 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47187468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3836. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2548 1093. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3836. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1805 800. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -1267.99967157 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000242373 0.000785185 -0.000122990 2 6 -0.000170155 -0.000474843 -0.000112578 3 1 -0.000022842 0.000145880 -0.000080345 4 1 -0.000052609 0.000275325 0.000157038 5 1 0.000123908 0.000005042 -0.000035964 6 6 -0.000256737 -0.000354459 0.000111934 7 1 0.000142512 -0.000072050 0.000228541 8 1 0.000164916 -0.000111094 -0.000120397 9 1 0.000147574 0.000113149 -0.000080186 10 6 0.000141071 -0.000072293 -0.000156356 11 1 0.000100496 0.000022268 -0.000068888 12 1 0.000069463 -0.000149416 0.000091092 13 1 0.000026392 0.000060872 0.000050664 14 7 0.000371745 -0.000286345 0.000274825 15 6 -0.000560025 -0.000498799 -0.000912997 16 6 0.000623616 0.000193090 0.000967080 17 6 -0.000266374 0.000036410 -0.000260273 18 6 0.000630905 0.000199903 -0.000234143 19 6 -0.000536123 -0.000442357 0.000183502 20 6 0.000342361 0.000017353 0.000297109 21 6 0.000229535 0.000045388 -0.000131768 22 6 -0.000003552 0.000332564 -0.000290785 23 1 0.000268918 -0.000211033 -0.000146602 24 1 0.000014415 0.000059199 0.000055459 25 1 0.000057223 0.000050301 0.000046087 26 1 -0.000044741 -0.000139723 0.000059121 27 1 -0.000145206 -0.000132665 -0.000137450 28 7 -0.000117200 -0.002366329 -0.001151169 29 6 0.001250304 0.000304950 -0.000297714 30 6 -0.001287970 0.000134802 0.000450257 31 6 0.000013798 -0.000168942 -0.000066201 32 6 0.000240620 -0.000360152 -0.000189475 33 6 -0.000547114 0.000271862 -0.000190809 34 6 0.000728393 0.000164608 -0.000254320 35 6 -0.000228533 -0.000682395 0.000312304 36 1 0.000171463 -0.000192181 0.000086779 37 1 0.000079594 0.000009764 -0.000006176 38 1 -0.000067094 0.000100509 0.000199342 39 1 -0.000032570 0.000003565 0.000075303 40 1 0.000124899 -0.000019040 0.000025635 41 1 -0.000057592 0.000206508 0.000198120 42 1 -0.000086792 0.000077705 -0.000072700 43 6 -0.000589878 0.002055219 0.000253485 44 6 0.001103814 0.000164538 0.000001768 45 6 -0.000255133 -0.000329078 -0.000135340 46 6 0.000008677 0.000095015 -0.000017169 47 6 0.000012256 0.000031211 0.000020687 48 6 -0.000191736 0.000118980 0.000314570 49 6 -0.000517562 -0.000156893 -0.000512284 50 1 -0.000123360 -0.000040094 -0.000100731 51 1 0.000029021 -0.000021492 -0.000097500 52 1 0.000023451 -0.000081845 0.000007100 53 1 0.000011092 0.000006697 -0.000086592 54 1 -0.000073661 0.000089068 -0.000088602 55 8 -0.000456005 0.000406108 0.001300723 56 1 0.000202753 0.000248754 0.000008135 57 8 -0.000199648 0.000320336 0.000219045 58 1 -0.000322598 0.000211391 0.000162795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366329 RMS 0.000405615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683102 RMS 0.000314382 Search for a local minimum. Step number 58 out of a maximum of 319 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 56 55 57 58 DE= -2.84D-04 DEPred=-6.53D-04 R= 4.34D-01 Trust test= 4.34D-01 RLast= 4.17D-01 DXMaxT set to 5.15D-02 ITU= 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 1 ITU= -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00103 0.00201 0.00230 0.00318 0.00354 Eigenvalues --- 0.00405 0.00564 0.00799 0.00869 0.01283 Eigenvalues --- 0.01526 0.01704 0.01788 0.01935 0.01989 Eigenvalues --- 0.02140 0.02226 0.02237 0.02257 0.02270 Eigenvalues --- 0.02275 0.02283 0.02288 0.02293 0.02295 Eigenvalues --- 0.02297 0.02299 0.02301 0.02304 0.02304 Eigenvalues --- 0.02307 0.02309 0.02310 0.02312 0.02318 Eigenvalues --- 0.02362 0.02377 0.02397 0.02709 0.03074 Eigenvalues --- 0.04139 0.04597 0.04750 0.05370 0.05500 Eigenvalues --- 0.05525 0.05549 0.05660 0.05683 0.05698 Eigenvalues --- 0.05899 0.06121 0.06222 0.06278 0.06932 Eigenvalues --- 0.07045 0.07415 0.10343 0.13764 0.15040 Eigenvalues --- 0.15360 0.15476 0.15654 0.15786 0.15804 Eigenvalues --- 0.15910 0.15961 0.15978 0.15989 0.15997 Eigenvalues --- 0.15998 0.15999 0.16001 0.16002 0.16002 Eigenvalues --- 0.16005 0.16008 0.16009 0.16015 0.16024 Eigenvalues --- 0.16042 0.16091 0.16168 0.16194 0.16338 Eigenvalues --- 0.16601 0.18298 0.20309 0.21506 0.21978 Eigenvalues --- 0.21994 0.22032 0.22068 0.22113 0.22449 Eigenvalues --- 0.22681 0.23155 0.23362 0.23797 0.24260 Eigenvalues --- 0.24662 0.25369 0.25574 0.27116 0.27903 Eigenvalues --- 0.29153 0.29438 0.29631 0.30109 0.31169 Eigenvalues --- 0.31481 0.32934 0.33641 0.34162 0.34255 Eigenvalues --- 0.34791 0.34947 0.35046 0.35070 0.35078 Eigenvalues --- 0.35170 0.35182 0.35206 0.35276 0.35394 Eigenvalues --- 0.35786 0.35894 0.35918 0.35952 0.35962 Eigenvalues --- 0.35967 0.35984 0.36001 0.36002 0.36007 Eigenvalues --- 0.36012 0.36030 0.36057 0.36140 0.36283 Eigenvalues --- 0.36961 0.39527 0.41880 0.43134 0.43289 Eigenvalues --- 0.43391 0.43575 0.43857 0.44355 0.44650 Eigenvalues --- 0.45486 0.46639 0.47417 0.47765 0.48021 Eigenvalues --- 0.48041 0.48168 0.48276 0.48488 0.48533 Eigenvalues --- 0.48845 0.49924 0.50806 0.56830 0.63997 Eigenvalues --- 0.74687 0.93617 0.94314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 RFO step: Lambda=-2.40168026D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60486 0.39514 Iteration 1 RMS(Cart)= 0.04470541 RMS(Int)= 0.00044733 Iteration 2 RMS(Cart)= 0.00088161 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90427 -0.00005 0.00008 -0.00082 -0.00074 2.90353 R2 2.90369 -0.00030 0.00013 -0.00105 -0.00092 2.90278 R3 2.89745 0.00032 -0.00051 0.00248 0.00197 2.89942 R4 2.80634 0.00009 0.00027 0.00025 0.00052 2.80686 R5 2.06424 -0.00006 0.00010 -0.00040 -0.00031 2.06393 R6 2.05786 0.00029 0.00041 0.00058 0.00099 2.05885 R7 2.06464 -0.00006 -0.00003 -0.00026 -0.00029 2.06434 R8 2.06377 -0.00022 -0.00010 -0.00056 -0.00065 2.06312 R9 2.05839 -0.00022 -0.00059 -0.00007 -0.00067 2.05772 R10 2.06373 0.00010 0.00069 -0.00024 0.00044 2.06417 R11 2.06456 0.00008 0.00013 0.00016 0.00029 2.06485 R12 2.06106 0.00011 0.00019 0.00029 0.00048 2.06154 R13 2.06542 -0.00006 -0.00002 -0.00037 -0.00039 2.06503 R14 2.53314 0.00006 0.00006 0.00031 0.00037 2.53351 R15 1.92405 -0.00021 -0.00020 -0.00147 -0.00167 1.92238 R16 2.93923 -0.00067 -0.00262 -0.00020 -0.00282 2.93641 R17 2.32780 0.00039 0.00032 0.00060 0.00092 2.32872 R18 2.89376 -0.00042 -0.00041 0.00019 -0.00022 2.89354 R19 2.80530 -0.00008 0.00094 -0.00203 -0.00109 2.80421 R20 2.05889 0.00012 0.00013 0.00123 0.00135 2.06024 R21 2.63380 0.00014 -0.00053 0.00071 0.00018 2.63398 R22 2.64212 -0.00035 0.00068 -0.00146 -0.00077 2.64135 R23 2.63168 0.00047 0.00086 0.00069 0.00156 2.63324 R24 2.04551 -0.00021 -0.00001 -0.00116 -0.00117 2.04434 R25 2.62763 -0.00042 -0.00054 -0.00068 -0.00123 2.62640 R26 2.04736 0.00011 0.00016 0.00029 0.00045 2.04781 R27 2.63131 0.00031 0.00082 -0.00041 0.00042 2.63173 R28 2.04736 -0.00005 0.00001 -0.00018 -0.00017 2.04718 R29 2.62658 -0.00005 -0.00047 0.00100 0.00053 2.62710 R30 2.04775 -0.00005 0.00000 -0.00011 -0.00011 2.04764 R31 2.04799 -0.00004 -0.00040 0.00005 -0.00034 2.04764 R32 2.79083 -0.00034 0.00527 -0.00836 -0.00309 2.78774 R33 2.57548 -0.00268 -0.00348 -0.00497 -0.00845 2.56703 R34 2.86897 -0.00098 -0.00453 -0.00078 -0.00531 2.86366 R35 2.05308 -0.00025 0.00140 -0.00253 -0.00113 2.05196 R36 2.06351 0.00009 -0.00023 0.00158 0.00135 2.06486 R37 2.63908 0.00022 0.00247 -0.00311 -0.00064 2.63844 R38 2.63732 -0.00061 -0.00280 0.00152 -0.00128 2.63605 R39 2.62703 -0.00004 -0.00252 0.00283 0.00031 2.62734 R40 2.04822 0.00006 0.00126 -0.00129 -0.00003 2.04819 R41 2.63244 0.00031 0.00255 -0.00185 0.00070 2.63314 R42 2.04769 -0.00004 -0.00001 -0.00007 -0.00008 2.04761 R43 2.62917 -0.00046 -0.00187 0.00111 -0.00076 2.62841 R44 2.04718 0.00007 0.00016 0.00006 0.00022 2.04740 R45 2.63126 0.00037 0.00226 -0.00160 0.00066 2.63192 R46 2.04757 -0.00003 0.00002 -0.00011 -0.00008 2.04748 R47 2.05004 -0.00017 -0.00065 -0.00013 -0.00078 2.04926 R48 2.83905 0.00070 0.00023 0.00178 0.00201 2.84107 R49 2.33792 0.00028 0.00080 0.00026 0.00106 2.33898 R50 2.63954 -0.00004 -0.00083 0.00189 0.00107 2.64061 R51 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1.10499 D91 -2.14304 0.00034 0.05742 0.00965 0.06709 -2.07595 D92 -1.06444 0.00004 0.06243 -0.00287 0.05955 -1.00489 D93 2.03285 0.00004 0.05868 0.00583 0.06450 2.09736 D94 -3.10975 0.00006 0.05963 0.00090 0.06053 -3.04922 D95 -0.01245 0.00006 0.05588 0.00961 0.06548 0.05303 D96 3.10357 -0.00011 -0.00683 0.00923 0.00235 3.10592 D97 -0.03812 -0.00008 -0.00671 0.01019 0.00342 -0.03470 D98 0.00577 -0.00011 -0.00343 0.00089 -0.00253 0.00324 D99 -3.13592 -0.00008 -0.00331 0.00184 -0.00146 -3.13738 D100 -3.10466 0.00018 0.00853 -0.00777 0.00069 -3.10397 D101 0.03687 0.00013 0.00573 -0.00647 -0.00079 0.03607 D102 -0.00631 0.00016 0.00444 0.00099 0.00544 -0.00087 D103 3.13521 0.00011 0.00164 0.00230 0.00396 3.13917 D104 -0.00105 -0.00001 0.00068 -0.00200 -0.00133 -0.00238 D105 -3.13941 -0.00002 -0.00066 -0.00212 -0.00278 3.14100 D106 3.14064 -0.00003 0.00057 -0.00295 -0.00240 3.13824 D107 0.00229 -0.00005 -0.00077 -0.00307 -0.00385 -0.00157 D108 -0.00323 0.00007 0.00112 0.00122 0.00235 -0.00088 D109 -3.14034 -0.00006 -0.00205 -0.00026 -0.00230 3.14054 D110 3.13512 0.00009 0.00246 0.00135 0.00380 3.13892 D111 -0.00199 -0.00005 -0.00070 -0.00014 -0.00085 -0.00284 D112 0.00270 -0.00002 -0.00011 0.00064 0.00053 0.00323 D113 -3.14073 -0.00008 -0.00141 -0.00154 -0.00296 3.13950 D114 3.13980 0.00012 0.00306 0.00213 0.00519 -3.13819 D115 -0.00362 0.00006 0.00176 -0.00005 0.00170 -0.00192 D116 0.00212 -0.00010 -0.00270 -0.00176 -0.00448 -0.00236 D117 -3.13940 -0.00005 0.00010 -0.00307 -0.00299 3.14079 D118 -3.13765 -0.00004 -0.00141 0.00041 -0.00100 -3.13865 D119 0.00401 0.00001 0.00139 -0.00089 0.00049 0.00450 D120 2.16434 0.00019 0.00718 0.01857 0.02577 2.19010 D121 -1.07739 0.00010 0.00823 0.01599 0.02423 -1.05316 D122 -0.98487 -0.00019 0.00147 0.01594 0.01740 -0.96747 D123 2.05659 -0.00028 0.00251 0.01336 0.01586 2.07245 D124 3.06628 -0.00004 -0.00121 0.00029 -0.00093 3.06535 D125 -0.07493 -0.00012 -0.00259 -0.00241 -0.00501 -0.07993 D126 0.02245 0.00006 -0.00197 0.00245 0.00049 0.02294 D127 -3.11875 -0.00002 -0.00335 -0.00024 -0.00359 -3.12234 D128 -3.04364 0.00002 0.00088 0.00295 0.00382 -3.03982 D129 0.08284 0.00000 0.00396 0.00041 0.00437 0.08721 D130 -0.00342 -0.00002 0.00216 0.00036 0.00253 -0.00089 D131 3.12307 -0.00004 0.00525 -0.00218 0.00307 3.12614 D132 -0.02281 -0.00007 0.00003 -0.00413 -0.00409 -0.02690 D133 3.12584 -0.00004 0.00052 -0.00240 -0.00188 3.12395 D134 3.11839 0.00000 0.00143 -0.00141 0.00001 3.11840 D135 -0.01615 0.00003 0.00192 0.00031 0.00222 -0.01393 D136 0.00403 0.00004 0.00170 0.00294 0.00464 0.00867 D137 -3.13401 0.00006 0.00107 0.00330 0.00437 -3.12964 D138 3.13854 0.00001 0.00121 0.00121 0.00242 3.14097 D139 0.00051 0.00003 0.00058 0.00157 0.00215 0.00266 D140 0.01502 -0.00000 -0.00151 -0.00013 -0.00163 0.01339 D141 -3.12794 0.00000 -0.00196 0.00029 -0.00166 -3.12960 D142 -3.13013 -0.00002 -0.00087 -0.00049 -0.00136 -3.13149 D143 0.01010 -0.00002 -0.00132 -0.00007 -0.00139 0.00871 D144 -0.01530 -0.00001 -0.00043 -0.00152 -0.00196 -0.01725 D145 3.14135 0.00001 -0.00350 0.00099 -0.00252 3.13883 D146 3.12765 -0.00001 0.00002 -0.00194 -0.00192 3.12573 D147 0.00111 0.00000 -0.00305 0.00057 -0.00249 -0.00138 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.283460 0.001800 NO RMS Displacement 0.044620 0.001200 NO Predicted change in Energy=-1.240428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919807 0.056433 2.080958 2 6 0 -4.062982 -0.959618 1.934109 3 1 0 -4.855566 -0.726380 2.648450 4 1 0 -4.483690 -0.933476 0.929459 5 1 0 -3.708107 -1.971867 2.140900 6 6 0 -3.425889 1.483166 1.820452 7 1 0 -2.614686 2.204338 1.937897 8 1 0 -3.832233 1.576897 0.814568 9 1 0 -4.211588 1.732961 2.536990 10 6 0 -2.331366 -0.029566 3.495327 11 1 0 -1.508674 0.678347 3.621694 12 1 0 -3.099485 0.208502 4.232500 13 1 0 -1.959427 -1.035149 3.706514 14 7 0 -1.809430 -0.274155 1.151455 15 6 0 -1.867224 -0.323325 -0.187072 16 6 0 -0.567611 -0.733483 -0.933615 17 6 0 -0.378972 -2.248782 -1.046934 18 6 0 -1.281614 -3.161987 -0.504632 19 6 0 -1.104459 -4.532269 -0.685310 20 6 0 -0.020459 -5.009640 -1.412426 21 6 0 0.882706 -4.104750 -1.964642 22 6 0 0.700705 -2.737919 -1.787697 23 1 0 1.409436 -2.050332 -2.233838 24 1 0 1.728327 -4.461902 -2.540384 25 1 0 0.119491 -6.075096 -1.549556 26 1 0 -1.816001 -5.224853 -0.251323 27 1 0 -2.130311 -2.815803 0.069998 28 7 0 0.676265 -0.028421 -0.536507 29 6 0 1.109254 1.056173 -1.437845 30 6 0 0.134648 2.213045 -1.528256 31 6 0 -0.161354 2.994566 -0.409777 32 6 0 -1.024580 4.079450 -0.514059 33 6 0 -1.602240 4.399709 -1.740968 34 6 0 -1.310099 3.629098 -2.861418 35 6 0 -0.447139 2.541317 -2.752840 36 1 0 -0.223396 1.943427 -3.629445 37 1 0 -1.756143 3.869496 -3.819116 38 1 0 -2.275580 5.244712 -1.821117 39 1 0 -1.246041 4.677199 0.362142 40 1 0 0.285028 2.756009 0.548647 41 1 0 2.068261 1.421445 -1.082949 42 1 0 1.271569 0.638053 -2.434225 43 6 0 1.353990 -0.387730 0.584599 44 6 0 2.748104 0.124929 0.816813 45 6 0 3.022285 0.788753 2.015457 46 6 0 4.317878 1.197737 2.308379 47 6 0 5.355767 0.919065 1.421943 48 6 0 5.091124 0.239167 0.237104 49 6 0 3.790631 -0.148196 -0.070700 50 1 0 3.593607 -0.674866 -0.996638 51 1 0 5.896177 0.010073 -0.450558 52 1 0 6.367408 1.228088 1.655460 53 1 0 4.519083 1.726297 3.232337 54 1 0 2.218155 0.985825 2.713708 55 8 0 0.854750 -1.149321 1.422888 56 1 0 -0.768310 -0.373724 -1.943020 57 8 0 -2.870859 -0.089729 -0.862888 58 1 0 -0.934060 -0.599856 1.554568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1557289 0.1449484 0.1101867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.2777237206 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.89D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998182 -0.000236 -0.003768 -0.060153 Ang= -6.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48384768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-14 for 3727 3709. Error on total polarization charges = 0.02366 SCF Done: E(RB3LYP) = -1267.99972575 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000074523 0.000224683 -0.000041915 2 6 0.000163148 0.000008867 0.000160591 3 1 0.000014690 0.000031389 0.000209324 4 1 0.000046169 -0.000142795 -0.000077511 5 1 -0.000073686 0.000041666 -0.000000744 6 6 -0.000288797 -0.000148468 -0.000075831 7 1 -0.000051865 0.000130746 -0.000024382 8 1 -0.000138761 0.000164103 -0.000045928 9 1 -0.000123797 -0.000151608 0.000079121 10 6 -0.000129542 0.000052079 -0.000151915 11 1 -0.000052233 -0.000013966 0.000027553 12 1 -0.000099004 0.000037306 0.000071312 13 1 -0.000028152 -0.000060208 -0.000025556 14 7 0.000141098 -0.000215572 0.000095904 15 6 0.000127832 0.000526252 0.000166272 16 6 -0.000389143 0.000301467 0.000732065 17 6 0.000092470 0.000074970 -0.000167906 18 6 0.000000483 0.000032410 0.000079610 19 6 0.000080430 0.000171339 -0.000106286 20 6 0.000066660 -0.000055111 -0.000043343 21 6 -0.000109330 0.000234028 -0.000243123 22 6 -0.000536416 -0.000479824 0.000451975 23 1 0.000269319 0.000097857 0.000032832 24 1 -0.000038293 -0.000063665 0.000024307 25 1 -0.000091773 0.000025126 -0.000038248 26 1 0.000063364 0.000075454 -0.000071881 27 1 0.000191300 0.000107009 0.000048806 28 7 0.000060330 0.000013337 -0.000355914 29 6 -0.000655407 0.000244139 -0.000413711 30 6 -0.001191782 0.000645113 0.000510949 31 6 0.000511988 0.000268972 -0.000144817 32 6 0.000032532 -0.000380329 -0.000055609 33 6 -0.000292446 0.000040169 -0.000047861 34 6 0.000214568 0.000138571 0.000167048 35 6 0.000449880 0.000049612 -0.000033572 36 1 -0.000062868 0.000080546 -0.000051438 37 1 -0.000006019 0.000040879 -0.000043832 38 1 -0.000007905 0.000007300 -0.000025957 39 1 -0.000029676 0.000018741 -0.000038535 40 1 0.000161145 -0.000149392 -0.000024462 41 1 0.000197469 -0.000171410 -0.000085594 42 1 0.000307134 0.000236191 -0.000086031 43 6 0.000158490 -0.000122948 0.000191145 44 6 0.000935267 -0.000339473 -0.000119092 45 6 -0.000419671 0.000155383 0.000198681 46 6 -0.000143371 -0.000168643 -0.000121735 47 6 0.000305769 0.000056990 0.000058966 48 6 -0.000124366 0.000113136 0.000177878 49 6 -0.000303140 0.000013861 0.000161307 50 1 0.000007844 0.000007438 0.000121899 51 1 0.000042925 0.000018306 0.000040235 52 1 0.000058968 -0.000004552 -0.000021750 53 1 -0.000045475 0.000011343 0.000009190 54 1 -0.000020875 -0.000035378 0.000023780 55 8 0.000329534 -0.000882557 -0.000602076 56 1 -0.000041824 -0.000483039 -0.000051560 57 8 0.000303268 -0.000075067 0.000045043 58 1 0.000087023 -0.000352775 -0.000447682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191782 RMS 0.000245307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001545591 RMS 0.000237712 Search for a local minimum. Step number 59 out of a maximum of 319 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 55 57 58 59 DE= -5.42D-05 DEPred=-1.24D-04 R= 4.37D-01 Trust test= 4.37D-01 RLast= 1.93D-01 DXMaxT set to 5.15D-02 ITU= 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 -1 ITU= 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00112 0.00190 0.00202 0.00316 0.00351 Eigenvalues --- 0.00399 0.00560 0.00820 0.00947 0.01369 Eigenvalues --- 0.01557 0.01695 0.01808 0.01911 0.01966 Eigenvalues --- 0.02136 0.02222 0.02243 0.02256 0.02263 Eigenvalues --- 0.02275 0.02283 0.02287 0.02291 0.02295 Eigenvalues --- 0.02297 0.02299 0.02301 0.02303 0.02304 Eigenvalues --- 0.02306 0.02309 0.02311 0.02312 0.02321 Eigenvalues --- 0.02346 0.02367 0.02404 0.02729 0.03108 Eigenvalues --- 0.04285 0.04578 0.04799 0.05427 0.05488 Eigenvalues --- 0.05528 0.05656 0.05665 0.05695 0.05711 Eigenvalues --- 0.05843 0.06081 0.06175 0.06427 0.06941 Eigenvalues --- 0.07063 0.07453 0.10279 0.14532 0.15123 Eigenvalues --- 0.15331 0.15586 0.15740 0.15793 0.15877 Eigenvalues --- 0.15926 0.15952 0.15979 0.15987 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16007 0.16013 0.16017 0.16028 Eigenvalues --- 0.16071 0.16104 0.16134 0.16211 0.16312 Eigenvalues --- 0.16671 0.19200 0.21490 0.21776 0.21975 Eigenvalues --- 0.22001 0.22024 0.22076 0.22144 0.22377 Eigenvalues --- 0.23075 0.23297 0.23637 0.23767 0.24477 Eigenvalues --- 0.24915 0.25327 0.26721 0.27775 0.27891 Eigenvalues --- 0.29193 0.29360 0.29790 0.30150 0.31217 Eigenvalues --- 0.31573 0.33052 0.33501 0.34080 0.34240 Eigenvalues --- 0.34740 0.34971 0.35047 0.35071 0.35077 Eigenvalues --- 0.35176 0.35190 0.35213 0.35259 0.35397 Eigenvalues --- 0.35773 0.35895 0.35934 0.35956 0.35965 Eigenvalues --- 0.35966 0.35990 0.36001 0.36007 0.36011 Eigenvalues --- 0.36022 0.36030 0.36043 0.36142 0.36292 Eigenvalues --- 0.37281 0.40124 0.41613 0.42923 0.43240 Eigenvalues --- 0.43544 0.43620 0.43856 0.43976 0.44787 Eigenvalues --- 0.45593 0.46568 0.47484 0.47854 0.48019 Eigenvalues --- 0.48072 0.48144 0.48293 0.48490 0.48528 Eigenvalues --- 0.48916 0.50781 0.51457 0.56764 0.63720 Eigenvalues --- 0.75346 0.93746 0.94317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 RFO step: Lambda=-8.38833517D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14773 -0.22628 0.07855 Iteration 1 RMS(Cart)= 0.02299296 RMS(Int)= 0.00011877 Iteration 2 RMS(Cart)= 0.00021893 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90353 0.00028 -0.00009 0.00108 0.00099 2.90452 R2 2.90278 -0.00027 -0.00011 -0.00074 -0.00085 2.90192 R3 2.89942 -0.00015 0.00019 -0.00080 -0.00061 2.89881 R4 2.80686 -0.00055 0.00013 -0.00132 -0.00119 2.80568 R5 2.06393 0.00011 -0.00003 0.00022 0.00019 2.06413 R6 2.05885 -0.00016 0.00023 -0.00052 -0.00029 2.05855 R7 2.06434 -0.00000 -0.00005 0.00006 0.00001 2.06436 R8 2.06312 0.00004 -0.00012 0.00024 0.00012 2.06324 R9 2.05772 0.00018 -0.00022 0.00050 0.00028 2.05801 R10 2.06417 -0.00007 0.00020 -0.00052 -0.00032 2.06385 R11 2.06485 -0.00004 0.00007 -0.00014 -0.00007 2.06478 R12 2.06154 -0.00006 0.00011 -0.00028 -0.00017 2.06137 R13 2.06503 0.00006 -0.00006 0.00024 0.00017 2.06520 R14 2.53351 -0.00009 0.00007 -0.00029 -0.00023 2.53328 R15 1.92238 0.00053 -0.00029 0.00140 0.00111 1.92349 R16 2.93641 -0.00004 -0.00094 0.00015 -0.00079 2.93562 R17 2.32872 -0.00004 0.00020 -0.00029 -0.00010 2.32863 R18 2.89354 -0.00016 -0.00011 -0.00085 -0.00097 2.89257 R19 2.80421 0.00068 0.00003 0.00143 0.00146 2.80567 R20 2.06024 -0.00040 0.00022 -0.00133 -0.00111 2.05913 R21 2.63398 -0.00022 -0.00008 -0.00030 -0.00038 2.63360 R22 2.64135 0.00012 0.00002 0.00015 0.00017 2.64153 R23 2.63324 -0.00016 0.00040 -0.00072 -0.00032 2.63292 R24 2.04434 0.00021 -0.00017 0.00057 0.00040 2.04474 R25 2.62640 0.00023 -0.00029 0.00048 0.00019 2.62660 R26 2.04781 -0.00008 0.00010 -0.00030 -0.00021 2.04761 R27 2.63173 0.00000 0.00022 -0.00006 0.00017 2.63189 R28 2.04718 0.00003 -0.00002 0.00005 0.00003 2.04721 R29 2.62710 -0.00026 -0.00002 -0.00082 -0.00084 2.62626 R30 2.04764 0.00003 -0.00002 -0.00000 -0.00002 2.04762 R31 2.04764 -0.00004 -0.00013 0.00024 0.00011 2.04775 R32 2.78774 0.00114 0.00059 0.00270 0.00329 2.79102 R33 2.56703 0.00123 -0.00194 0.00451 0.00257 2.56960 R34 2.86366 0.00052 -0.00169 0.00303 0.00135 2.86501 R35 2.05196 0.00015 0.00011 -0.00033 -0.00021 2.05175 R36 2.06486 -0.00025 0.00015 -0.00062 -0.00047 2.06439 R37 2.63844 0.00061 0.00040 0.00114 0.00154 2.63998 R38 2.63605 0.00006 -0.00074 0.00039 -0.00036 2.63569 R39 2.62734 -0.00030 -0.00046 -0.00041 -0.00087 2.62647 R40 2.04819 0.00020 0.00025 0.00033 0.00057 2.04876 R41 2.63314 0.00011 0.00061 -0.00032 0.00029 2.63343 R42 2.04761 -0.00002 -0.00001 -0.00009 -0.00010 2.04751 R43 2.62841 -0.00018 -0.00048 -0.00017 -0.00065 2.62776 R44 2.04740 -0.00000 0.00006 -0.00008 -0.00002 2.04739 R45 2.63192 0.00014 0.00055 -0.00019 0.00035 2.63227 R46 2.04748 0.00002 -0.00001 -0.00004 -0.00004 2.04744 R47 2.04926 0.00006 -0.00024 0.00050 0.00025 2.04951 R48 2.84107 -0.00051 0.00034 -0.00201 -0.00167 2.83940 R49 2.33898 0.00040 0.00032 -0.00038 -0.00007 2.33891 R50 2.64061 -0.00052 -0.00001 -0.00093 -0.00093 2.63968 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-0.00025 0.02133 -0.00296 0.01837 -2.05759 D92 -1.00489 0.00009 0.02121 0.00525 0.02646 -0.97843 D93 2.09736 -0.00001 0.02119 0.00190 0.02309 2.12045 D94 -3.04922 0.00018 0.02080 0.00352 0.02432 -3.02490 D95 0.05303 0.00008 0.02078 0.00017 0.02095 0.07398 D96 3.10592 -0.00009 -0.00101 -0.00243 -0.00345 3.10247 D97 -0.03470 -0.00007 -0.00083 -0.00292 -0.00376 -0.03846 D98 0.00324 -0.00002 -0.00106 0.00080 -0.00025 0.00298 D99 -3.13738 -0.00000 -0.00087 0.00031 -0.00056 -3.13794 D100 -3.10397 0.00011 0.00180 0.00132 0.00311 -3.10086 D101 0.03607 0.00004 0.00102 -0.00020 0.00081 0.03689 D102 -0.00087 0.00000 0.00169 -0.00195 -0.00027 -0.00114 D103 3.13917 -0.00007 0.00091 -0.00348 -0.00257 3.13660 D104 -0.00238 0.00000 -0.00006 -0.00014 -0.00021 -0.00258 D105 3.14100 0.00004 -0.00054 0.00173 0.00119 -3.14100 D106 3.13824 -0.00002 -0.00024 0.00035 0.00010 3.13834 D107 -0.00157 0.00002 -0.00072 0.00222 0.00150 -0.00007 D108 -0.00088 0.00003 0.00057 0.00061 0.00118 0.00030 D109 3.14054 0.00003 -0.00075 0.00141 0.00067 3.14120 D110 3.13892 -0.00001 0.00105 -0.00127 -0.00022 3.13870 D111 -0.00284 -0.00001 -0.00026 -0.00047 -0.00073 -0.00358 D112 0.00323 -0.00005 0.00006 -0.00175 -0.00169 0.00154 D113 3.13950 0.00004 -0.00072 0.00167 0.00095 3.14046 D114 -3.13819 -0.00005 0.00137 -0.00255 -0.00118 -3.13937 D115 -0.00192 0.00003 0.00060 0.00087 0.00147 -0.00045 D116 -0.00236 0.00003 -0.00120 0.00244 0.00124 -0.00111 D117 3.14079 0.00010 -0.00042 0.00397 0.00355 -3.13885 D118 -3.13865 -0.00005 -0.00043 -0.00096 -0.00139 -3.14004 D119 0.00450 0.00002 0.00035 0.00056 0.00091 0.00541 D120 2.19010 0.00017 0.00523 0.02342 0.02866 2.21876 D121 -1.05316 0.00018 0.00521 0.02092 0.02613 -1.02703 D122 -0.96747 0.00004 0.00286 0.02372 0.02658 -0.94089 D123 2.07245 0.00005 0.00284 0.02121 0.02405 2.09650 D124 3.06535 -0.00003 -0.00038 -0.00006 -0.00044 3.06491 D125 -0.07993 0.00000 -0.00126 0.00142 0.00017 -0.07977 D126 0.02294 0.00002 -0.00032 0.00248 0.00216 0.02510 D127 -3.12234 0.00005 -0.00120 0.00396 0.00276 -3.11958 D128 -3.03982 -0.00008 0.00074 -0.00159 -0.00085 -3.04067 D129 0.08721 -0.00003 0.00143 -0.00259 -0.00116 0.08605 D130 -0.00089 -0.00006 0.00080 -0.00423 -0.00343 -0.00431 D131 3.12614 -0.00001 0.00150 -0.00523 -0.00374 3.12240 D132 -0.02690 0.00005 -0.00060 0.00126 0.00067 -0.02623 D133 3.12395 0.00001 -0.00017 -0.00057 -0.00074 3.12321 D134 3.11840 0.00001 0.00029 -0.00022 0.00006 3.11846 D135 -0.01393 -0.00003 0.00071 -0.00205 -0.00135 -0.01527 D136 0.00867 -0.00006 0.00102 -0.00324 -0.00222 0.00645 D137 -3.12964 -0.00004 0.00086 -0.00190 -0.00104 -3.13068 D138 3.14097 -0.00002 0.00060 -0.00140 -0.00080 3.14016 D139 0.00266 0.00000 0.00043 -0.00006 0.00037 0.00303 D140 0.01339 0.00001 -0.00054 0.00149 0.00095 0.01433 D141 -3.12960 0.00002 -0.00063 0.00256 0.00192 -3.12768 D142 -3.13149 -0.00001 -0.00037 0.00014 -0.00023 -3.13172 D143 0.00871 -0.00001 -0.00047 0.00121 0.00074 0.00945 D144 -0.01725 0.00005 -0.00038 0.00227 0.00189 -0.01536 D145 3.13883 -0.00000 -0.00107 0.00328 0.00221 3.14103 D146 3.12573 0.00004 -0.00028 0.00120 0.00092 3.12665 D147 -0.00138 -0.00001 -0.00097 0.00221 0.00124 -0.00014 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.122213 0.001800 NO RMS Displacement 0.022979 0.001200 NO Predicted change in Energy=-4.228929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916938 -0.021176 2.079601 2 6 0 -4.020106 -1.083667 1.951104 3 1 0 -4.823427 -0.869831 2.659655 4 1 0 -4.439271 -1.092183 0.945673 5 1 0 -3.626075 -2.077509 2.175560 6 6 0 -3.478097 1.379439 1.794044 7 1 0 -2.696800 2.134791 1.899370 8 1 0 -3.885985 1.439826 0.786072 9 1 0 -4.274245 1.608165 2.505809 10 6 0 -2.322656 -0.060649 3.493242 11 1 0 -1.530483 0.683248 3.606940 12 1 0 -3.099076 0.155225 4.228413 13 1 0 -1.907706 -1.046228 3.718602 14 7 0 -1.796240 -0.322823 1.153656 15 6 0 -1.855234 -0.377707 -0.184476 16 6 0 -0.544193 -0.749227 -0.930399 17 6 0 -0.311293 -2.258000 -1.041549 18 6 0 -1.185386 -3.195520 -0.494503 19 6 0 -0.969303 -4.560040 -0.675119 20 6 0 0.124362 -5.007081 -1.407220 21 6 0 0.998659 -4.077630 -1.965294 22 6 0 0.777890 -2.717047 -1.787809 23 1 0 1.462799 -2.007635 -2.237112 24 1 0 1.851140 -4.411328 -2.544961 25 1 0 0.293990 -6.068182 -1.544720 26 1 0 -1.658729 -5.271995 -0.237073 27 1 0 -2.041199 -2.872749 0.083585 28 7 0 0.677807 -0.005254 -0.533475 29 6 0 1.073009 1.095661 -1.435235 30 6 0 0.056881 2.217262 -1.524936 31 6 0 -0.244799 3.000926 -0.408461 32 6 0 -1.142558 4.057296 -0.507657 33 6 0 -1.750215 4.347514 -1.727703 34 6 0 -1.454330 3.574917 -2.845370 35 6 0 -0.555781 2.515590 -2.741883 36 1 0 -0.327087 1.918216 -3.617728 37 1 0 -1.922974 3.792849 -3.797610 38 1 0 -2.450215 5.170900 -1.804227 39 1 0 -1.366837 4.657183 0.366296 40 1 0 0.224471 2.785885 0.544923 41 1 0 2.016012 1.495690 -1.075310 42 1 0 1.253014 0.685576 -2.431644 43 6 0 1.367976 -0.342264 0.588613 44 6 0 2.750317 0.202896 0.811267 45 6 0 3.024410 0.850416 2.018246 46 6 0 4.312921 1.287705 2.300622 47 6 0 5.344012 1.054066 1.393770 48 6 0 5.080307 0.388513 0.200408 49 6 0 3.786364 -0.028330 -0.095613 50 1 0 3.589294 -0.545367 -1.026968 51 1 0 5.881001 0.192925 -0.502352 52 1 0 6.350261 1.386158 1.618817 53 1 0 4.514205 1.804233 3.231256 54 1 0 2.225420 1.011945 2.731284 55 8 0 0.892909 -1.110525 1.434772 56 1 0 -0.753754 -0.398502 -1.940550 57 8 0 -2.867622 -0.179000 -0.858301 58 1 0 -0.908314 -0.611744 1.558826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561531 0.1448261 0.1100740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.5914555422 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.84D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999892 0.000307 -0.001961 -0.014542 Ang= 1.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47712432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3239 1279. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3932 3907. Error on total polarization charges = 0.02367 SCF Done: E(RB3LYP) = -1267.99975107 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000072621 0.000239297 -0.000193739 2 6 0.000018314 -0.000104370 -0.000025590 3 1 0.000004275 0.000022821 0.000026394 4 1 0.000007914 -0.000044282 0.000001896 5 1 -0.000010649 0.000001666 -0.000021173 6 6 0.000095223 0.000006204 0.000093859 7 1 0.000007258 0.000005056 0.000009801 8 1 0.000018219 -0.000030379 -0.000026771 9 1 0.000086994 0.000018546 0.000007831 10 6 0.000048055 0.000001564 0.000004914 11 1 -0.000037087 0.000016731 0.000030320 12 1 0.000016823 -0.000004501 0.000033571 13 1 -0.000016539 -0.000009417 0.000019166 14 7 0.000130893 -0.000082755 0.000132915 15 6 -0.000010645 0.000120772 -0.000116726 16 6 -0.000065097 0.000205530 0.000262643 17 6 0.000038934 -0.000005598 -0.000044164 18 6 0.000077083 -0.000020312 -0.000013416 19 6 -0.000012378 0.000018648 0.000039820 20 6 0.000025662 -0.000035720 0.000007190 21 6 -0.000039840 0.000032929 -0.000056010 22 6 -0.000126220 -0.000057460 0.000002443 23 1 -0.000011269 0.000004132 0.000079838 24 1 -0.000025841 -0.000017192 0.000013674 25 1 -0.000030018 -0.000001242 0.000003188 26 1 0.000009114 -0.000003497 0.000005027 27 1 0.000017594 0.000018225 0.000013501 28 7 -0.000048607 -0.000230950 -0.000055744 29 6 -0.000002295 -0.000032970 -0.000088520 30 6 -0.000425938 0.000248815 0.000049341 31 6 0.000217843 -0.000037968 -0.000038751 32 6 -0.000035918 -0.000151131 -0.000032381 33 6 -0.000047204 0.000048809 0.000092900 34 6 0.000093092 0.000072262 0.000054889 35 6 0.000022972 -0.000107559 -0.000124216 36 1 0.000004231 0.000048732 -0.000061645 37 1 -0.000023758 0.000020378 -0.000003281 38 1 -0.000005474 0.000029357 -0.000033827 39 1 0.000006622 0.000017778 -0.000020657 40 1 -0.000026394 -0.000032330 -0.000031518 41 1 0.000015276 0.000014925 -0.000120784 42 1 0.000150099 0.000111166 -0.000017075 43 6 -0.000008369 0.000366376 -0.000099908 44 6 0.000353978 -0.000199009 0.000050941 45 6 -0.000129795 0.000143964 0.000103448 46 6 -0.000068475 -0.000031121 -0.000128627 47 6 0.000133323 -0.000014702 -0.000045052 48 6 -0.000099296 0.000008118 0.000142293 49 6 -0.000158036 0.000049197 -0.000088996 50 1 0.000071245 -0.000009290 -0.000041909 51 1 -0.000008253 0.000003917 -0.000021811 52 1 -0.000009391 0.000010585 -0.000025601 53 1 0.000001955 -0.000023512 0.000014791 54 1 0.000001312 0.000002094 -0.000007914 55 8 0.000066919 -0.000389757 0.000090970 56 1 -0.000098580 -0.000072459 0.000050688 57 8 0.000003512 -0.000059270 0.000114165 58 1 -0.000090750 -0.000099844 0.000033389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425938 RMS 0.000095585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489737 RMS 0.000087085 Search for a local minimum. Step number 60 out of a maximum of 319 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 55 57 58 59 60 DE= -2.53D-05 DEPred=-4.23D-05 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 8.6598D-02 2.8064D-01 Trust test= 5.99D-01 RLast= 9.35D-02 DXMaxT set to 8.66D-02 ITU= 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 1 ITU= -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00108 0.00200 0.00267 0.00317 0.00349 Eigenvalues --- 0.00400 0.00562 0.00781 0.00958 0.01369 Eigenvalues --- 0.01548 0.01706 0.01818 0.01900 0.01984 Eigenvalues --- 0.02140 0.02229 0.02239 0.02257 0.02270 Eigenvalues --- 0.02278 0.02281 0.02291 0.02292 0.02297 Eigenvalues --- 0.02297 0.02299 0.02301 0.02304 0.02304 Eigenvalues --- 0.02306 0.02309 0.02311 0.02313 0.02326 Eigenvalues --- 0.02346 0.02370 0.02411 0.02733 0.03097 Eigenvalues --- 0.04356 0.04605 0.04812 0.05456 0.05475 Eigenvalues --- 0.05530 0.05616 0.05673 0.05695 0.05717 Eigenvalues --- 0.05850 0.06090 0.06229 0.06486 0.06992 Eigenvalues --- 0.07038 0.07482 0.10294 0.14379 0.15130 Eigenvalues --- 0.15346 0.15645 0.15764 0.15806 0.15879 Eigenvalues --- 0.15931 0.15958 0.15975 0.15989 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16004 Eigenvalues --- 0.16005 0.16009 0.16013 0.16016 0.16035 Eigenvalues --- 0.16062 0.16121 0.16149 0.16241 0.16384 Eigenvalues --- 0.16616 0.18988 0.21518 0.21879 0.21982 Eigenvalues --- 0.21995 0.22023 0.22096 0.22273 0.22513 Eigenvalues --- 0.23194 0.23312 0.23438 0.23834 0.24660 Eigenvalues --- 0.24921 0.25500 0.26168 0.27539 0.27805 Eigenvalues --- 0.29230 0.29395 0.29732 0.30103 0.31245 Eigenvalues --- 0.31770 0.32997 0.33788 0.34096 0.34280 Eigenvalues --- 0.34781 0.34966 0.35046 0.35071 0.35080 Eigenvalues --- 0.35176 0.35187 0.35214 0.35273 0.35400 Eigenvalues --- 0.35798 0.35901 0.35951 0.35960 0.35965 Eigenvalues --- 0.35972 0.35990 0.36004 0.36010 0.36012 Eigenvalues --- 0.36016 0.36030 0.36049 0.36138 0.36289 Eigenvalues --- 0.37503 0.39301 0.41397 0.43023 0.43222 Eigenvalues --- 0.43497 0.43579 0.43862 0.43912 0.44787 Eigenvalues --- 0.45570 0.46386 0.47447 0.47859 0.48028 Eigenvalues --- 0.48059 0.48158 0.48299 0.48490 0.48570 Eigenvalues --- 0.48900 0.50549 0.50845 0.56705 0.63935 Eigenvalues --- 0.75163 0.93501 0.94319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 RFO step: Lambda=-2.20719912D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07527 -0.28491 0.16079 0.04885 Iteration 1 RMS(Cart)= 0.01858413 RMS(Int)= 0.00008628 Iteration 2 RMS(Cart)= 0.00014756 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90452 0.00000 0.00024 -0.00003 0.00021 2.90472 R2 2.90192 0.00007 0.00014 -0.00014 0.00001 2.90193 R3 2.89881 -0.00003 -0.00052 0.00043 -0.00010 2.89872 R4 2.80568 0.00013 -0.00017 0.00061 0.00045 2.80612 R5 2.06413 0.00002 0.00009 -0.00005 0.00004 2.06417 R6 2.05855 -0.00003 -0.00018 0.00032 0.00014 2.05870 R7 2.06436 0.00000 0.00006 -0.00007 -0.00001 2.06435 R8 2.06324 -0.00001 0.00013 -0.00016 -0.00002 2.06322 R9 2.05801 -0.00004 0.00009 -0.00038 -0.00029 2.05771 R10 2.06385 0.00008 -0.00003 0.00022 0.00019 2.06404 R11 2.06478 -0.00003 -0.00005 -0.00002 -0.00007 2.06471 R12 2.06137 0.00003 -0.00009 0.00018 0.00009 2.06145 R13 2.06520 0.00002 0.00009 0.00001 0.00010 2.06530 R14 2.53328 0.00018 -0.00009 0.00055 0.00046 2.53374 R15 1.92349 0.00007 0.00041 -0.00028 0.00013 1.92362 R16 2.93562 0.00022 0.00021 -0.00029 -0.00008 2.93555 R17 2.32863 0.00003 -0.00016 0.00010 -0.00006 2.32857 R18 2.89257 0.00012 -0.00008 0.00029 0.00022 2.89279 R19 2.80567 0.00049 0.00045 0.00099 0.00144 2.80711 R20 2.05913 -0.00001 -0.00035 0.00028 -0.00007 2.05906 R21 2.63360 0.00003 -0.00013 0.00001 -0.00012 2.63348 R22 2.64153 0.00014 0.00026 0.00010 0.00036 2.64189 R23 2.63292 0.00004 -0.00024 0.00050 0.00026 2.63318 R24 2.04474 0.00002 0.00027 -0.00028 -0.00000 2.04473 R25 2.62660 0.00004 0.00020 -0.00030 -0.00010 2.62650 R26 2.04761 0.00001 -0.00009 0.00013 0.00004 2.04764 R27 2.63189 0.00004 0.00003 0.00028 0.00031 2.63220 R28 2.04721 0.00002 0.00004 0.00000 0.00004 2.04725 R29 2.62626 0.00002 -0.00023 -0.00002 -0.00025 2.62601 R30 2.04762 0.00002 0.00002 -0.00001 0.00001 2.04764 R31 2.04775 -0.00006 0.00003 -0.00007 -0.00004 2.04771 R32 2.79102 0.00042 0.00155 -0.00062 0.00093 2.79195 R33 2.56960 0.00014 0.00153 -0.00157 -0.00003 2.56957 R34 2.86501 -0.00002 0.00065 -0.00082 -0.00016 2.86485 R35 2.05175 0.00011 0.00039 -0.00006 0.00033 2.05207 R36 2.06439 -0.00012 -0.00035 0.00005 -0.00030 2.06409 R37 2.63998 0.00014 0.00055 -0.00028 0.00028 2.64026 R38 2.63569 -0.00006 -0.00011 -0.00010 -0.00021 2.63548 R39 2.62647 -0.00006 -0.00044 0.00034 -0.00010 2.62637 R40 2.04876 0.00003 0.00020 -0.00014 0.00006 2.04882 R41 2.63343 0.00011 0.00019 -0.00000 0.00019 2.63362 R42 2.04751 0.00001 0.00001 0.00002 0.00003 2.04754 R43 2.62776 -0.00002 -0.00012 0.00002 -0.00011 2.62765 R44 2.04739 0.00002 -0.00003 0.00009 0.00006 2.04745 R45 2.63227 0.00010 0.00017 0.00003 0.00020 2.63247 R46 2.04744 0.00003 0.00002 0.00004 0.00005 2.04749 R47 2.04951 -0.00001 0.00010 -0.00016 -0.00005 2.04946 R48 2.83940 0.00006 -0.00052 0.00074 0.00022 2.83962 R49 2.33891 0.00036 -0.00013 0.00028 0.00015 2.33907 R50 2.63968 -0.00013 -0.00040 -0.00002 -0.00041 2.63926 R51 2.63838 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-0.00001 0.00055 -0.00099 -0.00044 -3.12002 D128 -3.04067 -0.00003 -0.00076 0.00015 -0.00061 -3.04128 D129 0.08605 -0.00003 -0.00051 0.00035 -0.00016 0.08589 D130 -0.00431 0.00002 -0.00052 0.00092 0.00039 -0.00392 D131 3.12240 0.00003 -0.00028 0.00112 0.00084 3.12325 D132 -0.02623 0.00002 0.00091 0.00013 0.00105 -0.02519 D133 3.12321 0.00002 0.00040 0.00044 0.00084 3.12405 D134 3.11846 0.00001 0.00018 0.00031 0.00049 3.11896 D135 -0.01527 0.00001 -0.00033 0.00062 0.00029 -0.01499 D136 0.00645 -0.00001 -0.00093 0.00043 -0.00050 0.00595 D137 -3.13068 -0.00001 -0.00086 0.00035 -0.00051 -3.13119 D138 3.14016 -0.00001 -0.00042 0.00013 -0.00029 3.13987 D139 0.00303 -0.00001 -0.00035 0.00005 -0.00030 0.00273 D140 0.01433 0.00001 0.00023 -0.00033 -0.00010 0.01423 D141 -3.12768 -0.00001 0.00025 -0.00057 -0.00032 -3.12800 D142 -3.13172 0.00001 0.00016 -0.00025 -0.00009 -3.13181 D143 0.00945 -0.00001 0.00018 -0.00049 -0.00030 0.00915 D144 -0.01536 -0.00001 0.00050 -0.00035 0.00015 -0.01521 D145 3.14103 -0.00002 0.00026 -0.00055 -0.00029 3.14074 D146 3.12665 0.00001 0.00047 -0.00011 0.00036 3.12701 D147 -0.00014 -0.00000 0.00024 -0.00031 -0.00007 -0.00022 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.085758 0.001800 NO RMS Displacement 0.018585 0.001200 NO Predicted change in Energy=-1.093128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.930134 -0.025655 2.064560 2 6 0 -4.013487 -1.109851 1.948040 3 1 0 -4.822897 -0.901258 2.651237 4 1 0 -4.429668 -1.139744 0.941698 5 1 0 -3.601928 -2.093137 2.187031 6 6 0 -3.516942 1.361053 1.763106 7 1 0 -2.749609 2.131844 1.858639 8 1 0 -3.926807 1.402435 0.755142 9 1 0 -4.316179 1.583581 2.473526 10 6 0 -2.337182 -0.037758 3.479204 11 1 0 -1.558938 0.721786 3.585019 12 1 0 -3.118523 0.171882 4.211026 13 1 0 -1.904535 -1.012958 3.716395 14 7 0 -1.802977 -0.319839 1.143688 15 6 0 -1.857783 -0.387820 -0.194264 16 6 0 -0.541673 -0.753199 -0.934182 17 6 0 -0.301700 -2.261215 -1.042084 18 6 0 -1.164114 -3.202098 -0.482579 19 6 0 -0.940666 -4.565998 -0.659952 20 6 0 0.148776 -5.008646 -1.400866 21 6 0 1.011762 -4.075769 -1.971100 22 6 0 0.783621 -2.716124 -1.796816 23 1 0 1.459410 -2.003446 -2.254629 24 1 0 1.860600 -4.406484 -2.557794 25 1 0 0.323925 -6.069153 -1.536186 26 1 0 -1.620975 -5.280820 -0.212374 27 1 0 -2.016465 -2.882532 0.102361 28 7 0 0.676977 -0.004687 -0.532664 29 6 0 1.073166 1.097266 -1.433525 30 6 0 0.059590 2.221149 -1.522079 31 6 0 -0.247722 2.995938 -0.400773 32 6 0 -1.143460 4.054279 -0.496408 33 6 0 -1.743446 4.355460 -1.717708 34 6 0 -1.441186 3.592421 -2.840154 35 6 0 -0.544437 2.531080 -2.740316 36 1 0 -0.309752 1.942089 -3.620210 37 1 0 -1.902974 3.819804 -3.793566 38 1 0 -2.442028 5.180316 -1.791782 39 1 0 -1.372041 4.647114 0.381253 40 1 0 0.216590 2.773089 0.553282 41 1 0 2.017446 1.495478 -1.074407 42 1 0 1.251118 0.688470 -2.430659 43 6 0 1.363125 -0.338312 0.592875 44 6 0 2.744415 0.208502 0.818745 45 6 0 3.016613 0.858466 2.024584 46 6 0 4.304845 1.296351 2.307909 47 6 0 5.337044 1.061903 1.402562 48 6 0 5.075081 0.394363 0.209808 49 6 0 3.781734 -0.023653 -0.086811 50 1 0 3.585497 -0.541946 -1.017526 51 1 0 5.876733 0.198485 -0.491806 52 1 0 6.342863 1.394940 1.628308 53 1 0 4.505019 1.814173 3.238074 54 1 0 2.216679 1.021039 2.736265 55 8 0 0.886594 -1.106853 1.438075 56 1 0 -0.748012 -0.404939 -1.945805 57 8 0 -2.870596 -0.206536 -0.872296 58 1 0 -0.915573 -0.604107 1.553438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1560584 0.1449884 0.1099517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.1674150885 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000089 0.001564 -0.001212 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47568972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2567. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3903 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3491 2173. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99974612 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000073365 0.000038118 -0.000028157 2 6 0.000016612 0.000012303 0.000021724 3 1 0.000002995 0.000003789 0.000011076 4 1 0.000007868 -0.000049792 -0.000006540 5 1 -0.000002394 0.000008451 -0.000015746 6 6 -0.000010252 -0.000022742 -0.000015761 7 1 -0.000012488 -0.000010121 -0.000024324 8 1 -0.000028859 0.000032902 0.000037163 9 1 -0.000011833 -0.000002408 0.000003956 10 6 0.000035550 -0.000078059 -0.000023015 11 1 -0.000016034 0.000007054 0.000026233 12 1 -0.000007577 0.000016139 0.000003939 13 1 -0.000007337 0.000008238 -0.000007413 14 7 0.000051977 0.000034370 0.000017678 15 6 0.000063495 0.000009341 0.000052642 16 6 0.000035525 0.000003132 -0.000025739 17 6 -0.000022710 -0.000009407 -0.000005013 18 6 -0.000036168 -0.000020092 0.000018427 19 6 0.000074091 0.000063718 0.000016435 20 6 -0.000046711 -0.000009271 -0.000060694 21 6 -0.000033387 -0.000046960 0.000063066 22 6 0.000083374 0.000009365 -0.000005154 23 1 -0.000093738 0.000017343 0.000062469 24 1 -0.000005853 -0.000010473 -0.000002452 25 1 -0.000012014 -0.000001687 0.000000620 26 1 0.000006038 0.000009611 -0.000003758 27 1 0.000010350 0.000000093 0.000005638 28 7 -0.000014819 0.000194458 -0.000013294 29 6 -0.000140436 -0.000039227 -0.000007045 30 6 -0.000007537 -0.000009813 0.000094747 31 6 0.000196440 0.000076754 -0.000063253 32 6 -0.000044118 -0.000121700 -0.000013196 33 6 0.000000210 0.000050534 0.000068502 34 6 0.000044685 0.000073695 -0.000016779 35 6 -0.000017580 -0.000108708 -0.000092374 36 1 -0.000009905 -0.000003623 0.000036464 37 1 -0.000024211 -0.000009345 0.000011255 38 1 0.000005215 -0.000004780 -0.000036939 39 1 -0.000000319 0.000042738 -0.000016211 40 1 -0.000029167 -0.000014080 0.000070208 41 1 0.000011772 -0.000009950 0.000024686 42 1 0.000027225 -0.000018622 -0.000018100 43 6 -0.000126730 0.000116482 -0.000109023 44 6 0.000064486 -0.000047548 0.000044439 45 6 -0.000111547 0.000036819 0.000108521 46 6 -0.000069446 0.000004213 -0.000114756 47 6 0.000126831 -0.000031490 -0.000032835 48 6 -0.000041201 -0.000004159 0.000110761 49 6 0.000006596 0.000006964 -0.000113802 50 1 -0.000002238 -0.000003204 -0.000028953 51 1 -0.000006229 0.000001414 0.000000268 52 1 -0.000014720 0.000012714 -0.000001052 53 1 0.000006425 -0.000002125 0.000025407 54 1 0.000040150 -0.000007790 -0.000001074 55 8 0.000145061 -0.000207920 0.000007230 56 1 -0.000051060 -0.000015611 -0.000033028 57 8 0.000038152 0.000067269 -0.000019736 58 1 0.000030861 -0.000037314 0.000011667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207920 RMS 0.000052994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221088 RMS 0.000046467 Search for a local minimum. Step number 61 out of a maximum of 319 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 55 57 58 59 60 61 DE= 4.95D-06 DEPred=-1.09D-05 R=-4.53D-01 Trust test=-4.53D-01 RLast= 6.70D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 1 ITU= 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 -1 ITU= 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 0 ITU= 0 Eigenvalues --- 0.00109 0.00201 0.00234 0.00318 0.00347 Eigenvalues --- 0.00399 0.00573 0.00725 0.00970 0.01375 Eigenvalues --- 0.01534 0.01678 0.01815 0.01946 0.02016 Eigenvalues --- 0.02162 0.02234 0.02240 0.02257 0.02271 Eigenvalues --- 0.02277 0.02290 0.02292 0.02294 0.02297 Eigenvalues --- 0.02298 0.02300 0.02301 0.02303 0.02306 Eigenvalues --- 0.02307 0.02310 0.02312 0.02318 0.02327 Eigenvalues --- 0.02349 0.02370 0.02414 0.02793 0.03088 Eigenvalues --- 0.04312 0.04616 0.04827 0.05453 0.05493 Eigenvalues --- 0.05531 0.05644 0.05665 0.05689 0.05700 Eigenvalues --- 0.05935 0.06100 0.06305 0.06475 0.06911 Eigenvalues --- 0.07027 0.07483 0.10305 0.14776 0.15111 Eigenvalues --- 0.15374 0.15641 0.15768 0.15796 0.15864 Eigenvalues --- 0.15931 0.15958 0.15974 0.15988 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16009 0.16010 0.16011 0.16016 0.16036 Eigenvalues --- 0.16057 0.16128 0.16167 0.16240 0.16455 Eigenvalues --- 0.16609 0.20527 0.21501 0.21742 0.21992 Eigenvalues --- 0.22010 0.22024 0.22088 0.22134 0.22710 Eigenvalues --- 0.23090 0.23397 0.23542 0.23900 0.24564 Eigenvalues --- 0.25056 0.25414 0.25966 0.27724 0.27982 Eigenvalues --- 0.29286 0.29402 0.29734 0.30333 0.31220 Eigenvalues --- 0.31806 0.33166 0.33711 0.34107 0.34381 Eigenvalues --- 0.34840 0.34966 0.35045 0.35069 0.35079 Eigenvalues --- 0.35176 0.35186 0.35220 0.35288 0.35418 Eigenvalues --- 0.35806 0.35890 0.35950 0.35962 0.35965 Eigenvalues --- 0.35975 0.35990 0.36003 0.36008 0.36010 Eigenvalues --- 0.36014 0.36030 0.36062 0.36262 0.36548 Eigenvalues --- 0.37337 0.38838 0.41705 0.42914 0.43247 Eigenvalues --- 0.43478 0.43598 0.43824 0.43900 0.44772 Eigenvalues --- 0.45726 0.46456 0.47459 0.47858 0.48030 Eigenvalues --- 0.48081 0.48176 0.48299 0.48489 0.48564 Eigenvalues --- 0.48934 0.50041 0.51105 0.56728 0.64383 Eigenvalues --- 0.75061 0.92841 0.94318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 RFO step: Lambda=-5.49657926D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27374 0.39071 0.33555 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00685120 RMS(Int)= 0.00001224 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90472 0.00002 -0.00048 0.00061 0.00013 2.90485 R2 2.90193 -0.00003 0.00028 -0.00043 -0.00015 2.90178 R3 2.89872 0.00004 0.00027 -0.00025 0.00003 2.89874 R4 2.80612 -0.00011 0.00008 -0.00034 -0.00027 2.80585 R5 2.06417 0.00001 -0.00009 0.00011 0.00002 2.06418 R6 2.05870 -0.00004 -0.00000 -0.00014 -0.00014 2.05855 R7 2.06435 -0.00001 0.00000 -0.00004 -0.00003 2.06431 R8 2.06322 0.00002 -0.00002 0.00003 0.00001 2.06323 R9 2.05771 0.00005 0.00012 -0.00004 0.00008 2.05779 R10 2.06404 -0.00001 -0.00003 -0.00001 -0.00004 2.06400 R11 2.06471 -0.00003 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2.62606 R30 2.04764 0.00001 -0.00000 0.00002 0.00002 2.04765 R31 2.04771 -0.00002 -0.00001 0.00001 0.00000 2.04771 R32 2.79195 -0.00011 -0.00178 0.00171 -0.00007 2.79188 R33 2.56957 0.00015 -0.00084 0.00119 0.00035 2.56992 R34 2.86485 0.00006 -0.00033 0.00054 0.00021 2.86505 R35 2.05207 -0.00002 -0.00017 0.00018 0.00001 2.05209 R36 2.06409 -0.00003 0.00037 -0.00053 -0.00016 2.06394 R37 2.64026 0.00012 -0.00072 0.00119 0.00047 2.64073 R38 2.63548 -0.00006 0.00027 -0.00057 -0.00030 2.63518 R39 2.62637 -0.00004 0.00037 -0.00058 -0.00022 2.62615 R40 2.04882 -0.00002 -0.00024 0.00010 -0.00014 2.04868 R41 2.63362 0.00005 -0.00023 0.00043 0.00020 2.63382 R42 2.04754 0.00000 0.00001 -0.00006 -0.00004 2.04749 R43 2.62765 0.00000 0.00030 -0.00048 -0.00018 2.62747 R44 2.04745 -0.00001 -0.00004 0.00002 -0.00002 2.04743 R45 2.63247 0.00006 -0.00026 0.00048 0.00021 2.63269 R46 2.04749 0.00001 -0.00002 0.00004 0.00001 2.04751 R47 2.04946 0.00002 -0.00005 0.00006 0.00001 2.04947 R48 2.83962 0.00001 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3.06468 0.00002 0.00031 0.00053 0.00085 3.06553 D125 -0.07945 0.00002 -0.00029 0.00098 0.00069 -0.07876 D126 0.02411 0.00000 -0.00000 -0.00022 -0.00022 0.02388 D127 -3.12002 -0.00001 -0.00061 0.00023 -0.00038 -3.12040 D128 -3.04128 -0.00000 0.00073 -0.00140 -0.00067 -3.04195 D129 0.08589 -0.00000 0.00051 -0.00103 -0.00052 0.08537 D130 -0.00392 0.00001 0.00086 -0.00042 0.00044 -0.00348 D131 3.12325 0.00000 0.00064 -0.00005 0.00059 3.12383 D132 -0.02519 -0.00001 -0.00098 0.00105 0.00007 -0.02512 D133 3.12405 -0.00000 -0.00036 0.00044 0.00008 3.12413 D134 3.11896 0.00000 -0.00038 0.00060 0.00023 3.11918 D135 -0.01499 0.00001 0.00024 -0.00001 0.00023 -0.01475 D136 0.00595 0.00000 0.00111 -0.00124 -0.00013 0.00582 D137 -3.13119 -0.00000 0.00072 -0.00112 -0.00040 -3.13160 D138 3.13987 -0.00000 0.00048 -0.00062 -0.00014 3.13973 D139 0.00273 -0.00001 0.00010 -0.00051 -0.00041 0.00231 D140 0.01423 0.00001 -0.00025 0.00059 0.00035 0.01458 D141 -3.12800 -0.00000 -0.00041 0.00011 -0.00030 -3.12830 D142 -3.13181 0.00001 0.00014 0.00048 0.00062 -3.13119 D143 0.00915 0.00000 -0.00003 -0.00000 -0.00003 0.00911 D144 -0.01521 -0.00001 -0.00074 0.00024 -0.00051 -0.01572 D145 3.14074 -0.00001 -0.00053 -0.00012 -0.00065 3.14009 D146 3.12701 -0.00000 -0.00057 0.00072 0.00014 3.12716 D147 -0.00022 0.00000 -0.00036 0.00036 -0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.032928 0.001800 NO RMS Displacement 0.006851 0.001200 NO Predicted change in Energy=-2.673567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932208 -0.004264 2.063698 2 6 0 -4.019273 -1.085193 1.950518 3 1 0 -4.828979 -0.871102 2.651731 4 1 0 -4.434228 -1.118220 0.943850 5 1 0 -3.611137 -2.068761 2.194093 6 6 0 -3.514241 1.383716 1.759260 7 1 0 -2.743594 2.151685 1.850832 8 1 0 -3.926106 1.423607 0.752007 9 1 0 -4.311071 1.611364 2.470729 10 6 0 -2.338505 -0.015381 3.478050 11 1 0 -1.558162 0.742197 3.581814 12 1 0 -3.118921 0.197654 4.209854 13 1 0 -1.908289 -0.991310 3.716640 14 7 0 -1.806650 -0.304788 1.143147 15 6 0 -1.861252 -0.369547 -0.195040 16 6 0 -0.548067 -0.746312 -0.934656 17 6 0 -0.323422 -2.256623 -1.044685 18 6 0 -1.191956 -3.189173 -0.480778 19 6 0 -0.983041 -4.555078 -0.659820 20 6 0 0.097978 -5.008306 -1.406726 21 6 0 0.966696 -4.083858 -1.981848 22 6 0 0.752844 -2.722065 -1.806025 23 1 0 1.432354 -2.016153 -2.268786 24 1 0 1.808665 -4.422855 -2.573705 25 1 0 0.261918 -6.070441 -1.543422 26 1 0 -1.667951 -5.263209 -0.208690 27 1 0 -2.037870 -2.861383 0.108925 28 7 0 0.677715 -0.010108 -0.531077 29 6 0 1.085188 1.088778 -1.430593 30 6 0 0.082300 2.222325 -1.519525 31 6 0 -0.221829 2.997402 -0.397240 32 6 0 -1.105837 4.065307 -0.494026 33 6 0 -1.697837 4.375764 -1.717017 34 6 0 -1.399123 3.612360 -2.840045 35 6 0 -0.513655 2.541540 -2.739156 36 1 0 -0.281940 1.951981 -3.619463 37 1 0 -1.854779 3.846523 -3.794773 38 1 0 -2.386900 5.208503 -1.791876 39 1 0 -1.331600 4.658828 0.383873 40 1 0 0.235221 2.766474 0.558316 41 1 0 2.032504 1.478032 -1.069633 42 1 0 1.260629 0.678966 -2.427664 43 6 0 1.360207 -0.350994 0.594734 44 6 0 2.746615 0.182392 0.821200 45 6 0 3.024429 0.830749 2.026394 46 6 0 4.316602 1.257092 2.309847 47 6 0 5.346856 1.012588 1.405151 48 6 0 5.079079 0.346363 0.212825 49 6 0 3.782109 -0.059775 -0.083985 50 1 0 3.581277 -0.576534 -1.014557 51 1 0 5.879052 0.142858 -0.488535 52 1 0 6.355564 1.336882 1.630721 53 1 0 4.520991 1.773736 3.239729 54 1 0 2.225831 1.001449 2.737754 55 8 0 0.876440 -1.114753 1.440349 56 1 0 -0.749465 -0.394539 -1.946038 57 8 0 -2.871732 -0.176889 -0.873406 58 1 0 -0.922098 -0.597664 1.553184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559672 0.1449405 0.1099360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8440133411 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 -0.000491 0.000195 0.004653 Ang= -0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47760300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2516 1105. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3648 3532. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975478 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000007815 0.000014616 -0.000020585 2 6 -0.000013735 -0.000013679 -0.000037196 3 1 -0.000007830 0.000007668 -0.000002145 4 1 -0.000021724 0.000042708 0.000030121 5 1 0.000003050 -0.000007839 0.000002198 6 6 -0.000002419 0.000012285 0.000025251 7 1 -0.000000265 0.000003498 -0.000024974 8 1 0.000018620 -0.000009302 0.000001846 9 1 0.000010745 -0.000006415 -0.000009610 10 6 0.000034305 -0.000029484 -0.000012235 11 1 0.000006809 0.000003364 -0.000007940 12 1 0.000006460 0.000000580 -0.000004502 13 1 0.000004958 0.000001378 -0.000001975 14 7 -0.000026352 0.000051535 0.000022451 15 6 0.000043959 0.000030113 -0.000089357 16 6 0.000018736 -0.000043211 -0.000080823 17 6 -0.000027588 0.000032376 -0.000021502 18 6 -0.000010281 -0.000041678 0.000028649 19 6 0.000030222 -0.000006966 0.000017160 20 6 -0.000036746 0.000006441 -0.000014157 21 6 -0.000014294 -0.000043506 0.000048837 22 6 0.000078396 0.000054668 -0.000043937 23 1 -0.000020867 0.000000069 0.000005611 24 1 0.000005881 0.000003728 -0.000011582 25 1 0.000007456 -0.000003330 0.000005717 26 1 -0.000000906 0.000000169 0.000010719 27 1 -0.000004311 -0.000019673 -0.000001030 28 7 0.000049829 -0.000029848 0.000073998 29 6 -0.000027694 -0.000083533 0.000020896 30 6 0.000128557 -0.000065086 0.000021964 31 6 -0.000004104 0.000045103 0.000016071 32 6 -0.000011001 -0.000028865 0.000025441 33 6 0.000011006 0.000038669 -0.000032025 34 6 -0.000015679 0.000010505 -0.000007187 35 6 -0.000059076 -0.000021844 -0.000015121 36 1 -0.000016254 0.000009075 0.000015484 37 1 -0.000010705 -0.000007270 0.000004455 38 1 0.000012777 -0.000007517 -0.000007786 39 1 0.000020808 0.000003123 0.000001853 40 1 -0.000011302 -0.000030004 -0.000015538 41 1 -0.000026513 0.000007172 0.000017993 42 1 -0.000003224 0.000039166 -0.000025633 43 6 -0.000044364 0.000063871 -0.000050946 44 6 -0.000087570 0.000077465 0.000007346 45 6 0.000027845 -0.000021377 0.000052441 46 6 -0.000010500 0.000001229 -0.000041367 47 6 0.000027180 -0.000015368 -0.000013632 48 6 -0.000017025 0.000013793 0.000023834 49 6 0.000040226 -0.000010740 -0.000037703 50 1 -0.000023295 0.000003376 -0.000008218 51 1 -0.000007905 -0.000008160 -0.000001832 52 1 -0.000013992 -0.000003122 0.000002844 53 1 0.000012999 0.000002482 0.000006200 54 1 0.000008039 -0.000008385 -0.000010724 55 8 -0.000001878 0.000026878 0.000063476 56 1 0.000005343 -0.000009237 0.000018812 57 8 -0.000018983 -0.000017723 0.000036357 58 1 -0.000008010 -0.000013939 0.000043237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128557 RMS 0.000030154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134451 RMS 0.000025197 Search for a local minimum. Step number 62 out of a maximum of 319 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 55 57 58 59 60 61 62 DE= -8.66D-06 DEPred=-2.67D-06 R= 3.24D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 8.4090D-02 8.4431D-02 Trust test= 3.24D+00 RLast= 2.81D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 1 ITU= 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 1 ITU= -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 0 ITU= 0 0 Eigenvalues --- 0.00085 0.00189 0.00239 0.00317 0.00350 Eigenvalues --- 0.00399 0.00567 0.00790 0.00992 0.01363 Eigenvalues --- 0.01536 0.01697 0.01836 0.01932 0.02002 Eigenvalues --- 0.02163 0.02229 0.02242 0.02257 0.02266 Eigenvalues --- 0.02279 0.02287 0.02291 0.02293 0.02296 Eigenvalues --- 0.02298 0.02301 0.02302 0.02304 0.02305 Eigenvalues --- 0.02307 0.02310 0.02312 0.02321 0.02332 Eigenvalues --- 0.02349 0.02374 0.02447 0.02768 0.03302 Eigenvalues --- 0.04252 0.04614 0.04821 0.05455 0.05492 Eigenvalues --- 0.05534 0.05632 0.05659 0.05688 0.05704 Eigenvalues --- 0.05960 0.06093 0.06310 0.06448 0.06857 Eigenvalues --- 0.07042 0.07485 0.10287 0.14635 0.15077 Eigenvalues --- 0.15309 0.15593 0.15733 0.15796 0.15892 Eigenvalues --- 0.15926 0.15955 0.15978 0.15989 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16009 0.16011 0.16013 0.16024 0.16036 Eigenvalues --- 0.16069 0.16128 0.16166 0.16238 0.16484 Eigenvalues --- 0.16614 0.20298 0.21303 0.21858 0.21991 Eigenvalues --- 0.22002 0.22025 0.22087 0.22350 0.22605 Eigenvalues --- 0.23091 0.23359 0.23683 0.23841 0.24746 Eigenvalues --- 0.25028 0.25341 0.27161 0.27733 0.27910 Eigenvalues --- 0.29305 0.29405 0.30190 0.30271 0.31577 Eigenvalues --- 0.31743 0.33081 0.33646 0.34138 0.34386 Eigenvalues --- 0.34866 0.34969 0.35046 0.35065 0.35078 Eigenvalues --- 0.35172 0.35186 0.35217 0.35409 0.35455 Eigenvalues --- 0.35832 0.35912 0.35953 0.35962 0.35964 Eigenvalues --- 0.35978 0.35990 0.36005 0.36008 0.36013 Eigenvalues --- 0.36026 0.36030 0.36065 0.36301 0.36433 Eigenvalues --- 0.37281 0.38722 0.41770 0.42825 0.43268 Eigenvalues --- 0.43533 0.43573 0.43845 0.43900 0.44787 Eigenvalues --- 0.45342 0.46681 0.47652 0.47888 0.48028 Eigenvalues --- 0.48071 0.48214 0.48297 0.48490 0.48555 Eigenvalues --- 0.48907 0.49857 0.52480 0.56807 0.64872 Eigenvalues --- 0.75249 0.92823 0.94317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 RFO step: Lambda=-2.37507362D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85204 0.36801 -0.11555 -0.06954 0.01192 RFO-DIIS coefs: -0.04687 Iteration 1 RMS(Cart)= 0.00519540 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90485 -0.00000 0.00009 -0.00009 0.00001 2.90486 R2 2.90178 0.00001 -0.00011 0.00007 -0.00004 2.90174 R3 2.89874 0.00006 0.00004 0.00011 0.00015 2.89889 R4 2.80585 -0.00001 -0.00000 0.00001 0.00001 2.80586 R5 2.06418 -0.00001 0.00000 -0.00001 -0.00001 2.06417 R6 2.05855 0.00006 0.00001 0.00007 0.00008 2.05863 R7 2.06431 0.00001 -0.00000 0.00000 0.00000 2.06431 R8 2.06323 0.00002 -0.00001 0.00002 0.00002 2.06324 R9 2.05779 -0.00002 0.00000 -0.00003 -0.00003 2.05776 R10 2.06400 0.00001 -0.00005 0.00007 0.00002 2.06402 R11 2.06459 0.00001 -0.00001 0.00001 -0.00000 2.06459 R12 2.06142 0.00000 -0.00000 0.00001 0.00001 2.06144 R13 2.06530 -0.00000 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-0.01593 D145 3.14009 0.00000 0.00059 -0.00083 -0.00024 3.13985 D146 3.12716 -0.00001 0.00009 -0.00023 -0.00014 3.12702 D147 -0.00022 -0.00000 0.00039 -0.00055 -0.00017 -0.00038 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.021046 0.001800 NO RMS Displacement 0.005195 0.001200 NO Predicted change in Energy=-1.005660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935958 -0.011746 2.057595 2 6 0 -4.018268 -1.097474 1.944731 3 1 0 -4.829910 -0.885467 2.644331 4 1 0 -4.431685 -1.134108 0.937509 5 1 0 -3.606373 -2.078853 2.190792 6 6 0 -3.523503 1.373309 1.750535 7 1 0 -2.755786 2.144410 1.840473 8 1 0 -3.935805 1.409669 0.743346 9 1 0 -4.321005 1.599332 2.461787 10 6 0 -2.343950 -0.018161 3.472773 11 1 0 -1.567015 0.742943 3.576305 12 1 0 -3.126196 0.192670 4.203271 13 1 0 -1.909869 -0.991861 3.713438 14 7 0 -1.808107 -0.309079 1.138809 15 6 0 -1.860749 -0.376605 -0.199337 16 6 0 -0.545234 -0.749897 -0.936572 17 6 0 -0.315006 -2.259574 -1.044302 18 6 0 -1.178516 -3.194735 -0.476895 19 6 0 -0.964124 -4.560111 -0.653500 20 6 0 0.117599 -5.010239 -1.401299 21 6 0 0.981396 -4.083250 -1.979694 22 6 0 0.762006 -2.721958 -1.806413 23 1 0 1.437829 -2.014268 -2.271857 24 1 0 1.823869 -4.419826 -2.572223 25 1 0 0.285878 -6.071945 -1.536060 26 1 0 -1.645216 -5.270253 -0.199741 27 1 0 -2.024654 -2.869407 0.113809 28 7 0 0.677584 -0.009141 -0.532507 29 6 0 1.081263 1.091581 -1.431277 30 6 0 0.076289 2.223495 -1.517172 31 6 0 -0.231208 2.993926 -0.392606 32 6 0 -1.116618 4.060879 -0.487187 33 6 0 -1.706521 4.375157 -1.710246 34 6 0 -1.404520 3.616276 -2.835480 35 6 0 -0.517768 2.546286 -2.736768 36 1 0 -0.283559 1.960261 -3.618780 37 1 0 -1.858676 3.853192 -3.790248 38 1 0 -2.396567 5.207238 -1.783387 39 1 0 -1.345042 4.650858 0.392423 40 1 0 0.224297 2.760009 0.562945 41 1 0 2.028436 1.482256 -1.071605 42 1 0 1.255941 0.683348 -2.429117 43 6 0 1.360122 -0.346933 0.594111 44 6 0 2.744882 0.190374 0.821281 45 6 0 3.020797 0.836603 2.028085 46 6 0 4.311567 1.266686 2.312425 47 6 0 5.342556 1.027751 1.407103 48 6 0 5.076811 0.363564 0.213145 49 6 0 3.781167 -0.045996 -0.084603 50 1 0 3.582025 -0.560927 -1.016571 51 1 0 5.877398 0.164397 -0.488770 52 1 0 6.350238 1.354765 1.633328 53 1 0 4.514244 1.781729 3.243577 54 1 0 2.221789 1.002835 2.740048 55 8 0 0.877500 -1.111200 1.440014 56 1 0 -0.746441 -0.400213 -1.948729 57 8 0 -2.871025 -0.188969 -0.879433 58 1 0 -0.923328 -0.599134 1.550343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559753 0.1450497 0.1098766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9025225611 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000094 0.000439 -0.001496 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47568972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2236 760. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 3928 3903. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975364 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000002862 -0.000013973 0.000009922 2 6 0.000008500 0.000002611 -0.000018484 3 1 -0.000002370 0.000001889 0.000006469 4 1 -0.000011574 0.000024788 0.000006464 5 1 0.000000539 -0.000003764 0.000004611 6 6 0.000000089 0.000011860 0.000001547 7 1 0.000000106 0.000010261 -0.000010938 8 1 0.000000134 0.000002654 -0.000001512 9 1 -0.000003683 -0.000013915 -0.000000532 10 6 0.000007589 -0.000006590 -0.000007190 11 1 0.000005130 -0.000000110 -0.000007929 12 1 -0.000002276 0.000002444 -0.000003428 13 1 0.000000496 0.000000516 -0.000004839 14 7 -0.000044683 0.000017624 0.000004224 15 6 0.000037511 0.000034501 -0.000045522 16 6 -0.000004835 -0.000014624 -0.000063993 17 6 0.000007624 0.000008292 -0.000003430 18 6 -0.000022582 -0.000016477 0.000014773 19 6 0.000024158 0.000002988 -0.000000335 20 6 -0.000020859 0.000005695 -0.000012220 21 6 -0.000014249 -0.000019309 0.000030513 22 6 0.000030264 0.000016580 -0.000010768 23 1 -0.000008100 0.000015979 0.000010536 24 1 0.000006086 0.000001740 -0.000007501 25 1 0.000005603 -0.000000521 0.000004218 26 1 0.000001822 0.000004723 0.000005418 27 1 0.000008290 -0.000004343 0.000002067 28 7 0.000042981 0.000028201 0.000036003 29 6 -0.000032633 -0.000088845 0.000024797 30 6 0.000085499 -0.000026083 0.000042641 31 6 -0.000027429 0.000034769 0.000022855 32 6 -0.000019885 -0.000006815 0.000008985 33 6 0.000002958 0.000011580 -0.000026347 34 6 -0.000017430 0.000004295 -0.000002976 35 6 -0.000036216 0.000022985 0.000001331 36 1 -0.000009630 0.000001171 0.000017997 37 1 -0.000004171 -0.000003801 -0.000000997 38 1 0.000010436 -0.000009885 -0.000005495 39 1 0.000012231 -0.000006129 0.000002575 40 1 0.000004100 -0.000023562 -0.000017075 41 1 -0.000014016 -0.000000770 -0.000005387 42 1 0.000003226 0.000040950 -0.000016101 43 6 0.000025908 -0.000051592 -0.000001367 44 6 -0.000070634 0.000041035 -0.000016956 45 6 0.000034134 -0.000012638 0.000029645 46 6 -0.000003999 -0.000011476 -0.000011860 47 6 0.000005073 -0.000001566 0.000000870 48 6 -0.000001791 0.000012325 -0.000006928 49 6 0.000026572 -0.000007966 0.000000636 50 1 -0.000004656 -0.000015410 -0.000015390 51 1 -0.000003915 -0.000007264 0.000003364 52 1 -0.000009012 -0.000003400 0.000003063 53 1 0.000005872 0.000003330 0.000003763 54 1 -0.000003494 -0.000004848 -0.000004785 55 8 -0.000027786 0.000043114 -0.000005055 56 1 0.000002232 -0.000002426 0.000014353 57 8 0.000008668 -0.000023264 0.000009193 58 1 0.000010939 -0.000007534 0.000012507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088845 RMS 0.000020262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100293 RMS 0.000017970 Search for a local minimum. Step number 63 out of a maximum of 319 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 55 57 58 59 60 61 62 63 DE= 1.15D-06 DEPred=-1.01D-06 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.95D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 1 ITU= 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 -1 ITU= 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 0 ITU= 0 0 0 Eigenvalues --- 0.00116 0.00154 0.00302 0.00327 0.00351 Eigenvalues --- 0.00400 0.00565 0.00792 0.00992 0.01348 Eigenvalues --- 0.01551 0.01695 0.01847 0.01920 0.02000 Eigenvalues --- 0.02166 0.02233 0.02238 0.02256 0.02262 Eigenvalues --- 0.02278 0.02284 0.02290 0.02294 0.02298 Eigenvalues --- 0.02299 0.02301 0.02303 0.02305 0.02306 Eigenvalues --- 0.02309 0.02311 0.02314 0.02319 0.02332 Eigenvalues --- 0.02355 0.02381 0.02456 0.02734 0.03361 Eigenvalues --- 0.04075 0.04611 0.04841 0.05470 0.05499 Eigenvalues --- 0.05534 0.05596 0.05658 0.05702 0.05709 Eigenvalues --- 0.05951 0.06092 0.06312 0.06393 0.06805 Eigenvalues --- 0.07020 0.07436 0.10261 0.14409 0.15171 Eigenvalues --- 0.15313 0.15589 0.15739 0.15799 0.15896 Eigenvalues --- 0.15925 0.15950 0.15976 0.15990 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16009 0.16011 0.16014 0.16029 0.16037 Eigenvalues --- 0.16072 0.16127 0.16165 0.16251 0.16466 Eigenvalues --- 0.16684 0.19863 0.21295 0.21889 0.21991 Eigenvalues --- 0.21999 0.22026 0.22113 0.22321 0.22684 Eigenvalues --- 0.23113 0.23409 0.23645 0.23880 0.24673 Eigenvalues --- 0.25157 0.25458 0.26965 0.27720 0.27817 Eigenvalues --- 0.29312 0.29414 0.30118 0.30185 0.31493 Eigenvalues --- 0.31904 0.33004 0.33815 0.34184 0.34428 Eigenvalues --- 0.34879 0.34972 0.35047 0.35068 0.35077 Eigenvalues --- 0.35171 0.35186 0.35235 0.35409 0.35460 Eigenvalues --- 0.35837 0.35916 0.35955 0.35963 0.35967 Eigenvalues --- 0.35983 0.35991 0.36005 0.36011 0.36017 Eigenvalues --- 0.36030 0.36038 0.36057 0.36350 0.36418 Eigenvalues --- 0.37363 0.38761 0.41682 0.42810 0.43232 Eigenvalues --- 0.43537 0.43604 0.43872 0.43910 0.44775 Eigenvalues --- 0.45310 0.46628 0.47633 0.47835 0.48036 Eigenvalues --- 0.48076 0.48190 0.48323 0.48490 0.48558 Eigenvalues --- 0.48904 0.50164 0.51412 0.56972 0.66009 Eigenvalues --- 0.75648 0.93976 0.94381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 RFO step: Lambda=-6.06132530D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 20 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46000 0.08883 0.00000 0.45116 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00548201 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90486 -0.00000 -0.00016 0.00021 0.00005 2.90491 R2 2.90174 0.00001 0.00008 -0.00017 -0.00008 2.90166 R3 2.89889 0.00002 -0.00005 0.00027 0.00022 2.89911 R4 2.80586 -0.00002 -0.00008 -0.00011 -0.00020 2.80566 R5 2.06417 0.00000 -0.00002 0.00002 0.00000 2.06418 R6 2.05863 0.00003 -0.00004 0.00018 0.00013 2.05877 R7 2.06431 0.00001 0.00002 0.00000 0.00002 2.06434 R8 2.06324 0.00001 -0.00000 0.00007 0.00007 2.06332 R9 2.05776 0.00000 0.00011 -0.00009 0.00002 2.05778 R10 2.06402 -0.00000 -0.00008 0.00003 -0.00005 2.06397 R11 2.06459 0.00001 0.00009 -0.00008 0.00001 2.06459 R12 2.06144 -0.00000 -0.00003 0.00001 -0.00003 2.06141 R13 2.06529 -0.00000 -0.00004 0.00004 0.00000 2.06529 R14 2.53390 -0.00005 -0.00028 0.00019 -0.00009 2.53381 R15 1.92374 -0.00000 -0.00011 0.00020 0.00008 1.92383 R16 2.93574 -0.00001 -0.00005 0.00002 -0.00003 2.93571 R17 2.32858 -0.00001 0.00002 -0.00005 -0.00003 2.32855 R18 2.89303 -0.00001 -0.00021 0.00017 -0.00005 2.89299 R19 2.80755 -0.00006 -0.00084 0.00066 -0.00018 2.80736 R20 2.05904 -0.00000 0.00004 -0.00010 -0.00007 2.05898 R21 2.63352 0.00002 0.00003 0.00002 0.00005 2.63357 R22 2.64195 -0.00002 -0.00019 0.00009 -0.00010 2.64185 R23 2.63304 -0.00001 -0.00006 -0.00005 -0.00011 2.63293 R24 2.04468 0.00001 0.00003 0.00001 0.00004 2.04472 R25 2.62661 0.00002 -0.00001 0.00014 0.00013 2.62674 R26 2.04762 0.00000 -0.00001 0.00000 -0.00001 2.04761 R27 2.63208 -0.00001 -0.00008 0.00000 -0.00008 2.63200 R28 2.04728 -0.00000 -0.00003 0.00003 -0.00000 2.04728 R29 2.62616 0.00002 0.00004 0.00008 0.00012 2.62628 R30 2.04766 -0.00000 -0.00002 0.00002 0.00000 2.04766 R31 2.04772 0.00000 0.00001 0.00004 0.00006 2.04777 R32 2.79164 -0.00006 -0.00026 -0.00023 -0.00048 2.79116 R33 2.56977 0.00001 -0.00006 0.00001 -0.00005 2.56972 R34 2.86503 0.00002 -0.00001 0.00036 0.00035 2.86538 R35 2.05201 0.00000 -0.00011 0.00014 0.00003 2.05204 R36 2.06392 0.00000 0.00022 -0.00024 -0.00002 2.06389 R37 2.64073 -0.00004 -0.00034 0.00024 -0.00010 2.64063 R38 2.63514 0.00004 0.00025 -0.00005 0.00020 2.63534 R39 2.62616 -0.00002 0.00013 -0.00019 -0.00005 2.62611 R40 2.04866 0.00003 0.00005 0.00001 0.00006 2.04871 R41 2.63387 -0.00000 -0.00020 0.00018 -0.00002 2.63385 R42 2.04751 0.00001 -0.00000 0.00005 0.00005 2.04756 R43 2.62751 0.00002 0.00011 -0.00003 0.00009 2.62759 R44 2.04743 -0.00000 -0.00002 -0.00000 -0.00002 2.04741 R45 2.63273 -0.00000 -0.00021 0.00021 0.00000 2.63273 R46 2.04752 -0.00000 -0.00004 0.00003 -0.00000 2.04751 R47 2.04948 0.00001 0.00001 0.00004 0.00006 2.04954 R48 2.83954 0.00002 -0.00006 0.00008 0.00002 2.83956 R49 2.33943 -0.00004 -0.00024 0.00027 0.00002 2.33945 R50 2.63894 0.00003 0.00033 -0.00033 -0.00000 2.63893 R51 2.63912 -0.00001 -0.00034 0.00031 -0.00003 2.63909 R52 2.62659 0.00001 -0.00022 0.00035 0.00013 2.62672 R53 2.04662 -0.00000 -0.00002 -0.00001 -0.00002 2.04659 R54 2.63184 -0.00000 0.00015 -0.00025 -0.00010 2.63173 R55 2.04701 0.00000 0.00000 0.00001 0.00001 2.04702 R56 2.63025 0.00000 -0.00022 0.00031 0.00010 2.63035 R57 2.04714 -0.00000 -0.00003 0.00001 -0.00001 2.04713 R58 2.62875 0.00001 0.00019 -0.00024 -0.00006 2.62869 R59 2.04693 0.00000 -0.00002 0.00002 0.00000 2.04693 R60 2.04700 -0.00001 0.00008 -0.00005 0.00003 2.04703 A1 1.93158 -0.00001 -0.00016 0.00008 -0.00009 1.93149 A2 1.91399 0.00002 0.00039 -0.00007 0.00033 1.91432 A3 1.92618 -0.00001 0.00061 -0.00079 -0.00018 1.92600 A4 1.91337 -0.00001 0.00025 -0.00029 -0.00004 1.91333 A5 1.92574 0.00001 -0.00115 0.00114 -0.00001 1.92573 A6 1.85134 -0.00000 0.00009 -0.00008 0.00000 1.85134 A7 1.91671 0.00001 -0.00036 0.00065 0.00029 1.91700 A8 1.93782 -0.00001 -0.00005 -0.00012 -0.00017 1.93764 A9 1.93105 0.00001 0.00015 -0.00006 0.00009 1.93114 A10 1.89306 -0.00000 0.00027 -0.00041 -0.00015 1.89291 A11 1.88628 -0.00001 -0.00008 0.00008 -0.00000 1.88627 A12 1.89773 0.00000 0.00008 -0.00014 -0.00006 1.89767 A13 1.92999 0.00001 0.00003 0.00001 0.00004 1.93003 A14 1.93902 0.00000 -0.00021 0.00039 0.00018 1.93920 A15 1.91327 -0.00002 0.00018 -0.00060 -0.00042 1.91286 A16 1.89531 -0.00001 0.00004 -0.00003 0.00001 1.89532 A17 1.88980 0.00001 0.00014 -0.00003 0.00010 1.88990 A18 1.89541 0.00001 -0.00018 0.00026 0.00008 1.89549 A19 1.93794 0.00000 0.00015 -0.00016 -0.00001 1.93793 A20 1.91795 -0.00000 0.00001 -0.00006 -0.00005 1.91790 A21 1.93923 0.00000 0.00009 -0.00004 0.00005 1.93927 A22 1.88793 -0.00000 -0.00032 0.00035 0.00003 1.88797 A23 1.89372 -0.00000 -0.00004 -0.00001 -0.00006 1.89367 A24 1.88551 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-0.00344 -0.94277 D123 2.09996 0.00001 -0.00189 -0.00206 -0.00395 2.09602 D124 3.06561 0.00000 -0.00032 -0.00002 -0.00034 3.06527 D125 -0.07877 0.00000 -0.00045 0.00044 -0.00001 -0.07878 D126 0.02402 0.00000 0.00047 -0.00033 0.00015 0.02416 D127 -3.12036 0.00000 0.00035 0.00013 0.00048 -3.11988 D128 -3.04173 0.00001 0.00046 -0.00041 0.00005 -3.04168 D129 0.08561 0.00000 0.00018 -0.00008 0.00009 0.08570 D130 -0.00336 -0.00001 -0.00044 -0.00004 -0.00048 -0.00384 D131 3.12398 -0.00001 -0.00073 0.00029 -0.00044 3.12354 D132 -0.02543 -0.00000 -0.00034 0.00055 0.00022 -0.02521 D133 3.12401 -0.00000 -0.00035 0.00038 0.00003 3.12404 D134 3.11897 0.00000 -0.00021 0.00009 -0.00012 3.11885 D135 -0.01477 -0.00000 -0.00022 -0.00008 -0.00030 -0.01508 D136 0.00604 -0.00000 0.00017 -0.00041 -0.00024 0.00580 D137 -3.13142 0.00000 0.00032 -0.00036 -0.00004 -3.13146 D138 3.13976 0.00000 0.00018 -0.00024 -0.00005 3.13970 D139 0.00230 0.00000 0.00033 -0.00019 0.00014 0.00244 D140 0.01462 -0.00000 -0.00013 0.00004 -0.00010 0.01452 D141 -3.12833 0.00001 0.00030 0.00010 0.00039 -3.12794 D142 -3.13110 -0.00000 -0.00029 -0.00001 -0.00029 -3.13140 D143 0.00913 0.00000 0.00015 0.00005 0.00020 0.00932 D144 -0.01593 0.00000 0.00028 0.00018 0.00046 -0.01547 D145 3.13985 0.00001 0.00055 -0.00014 0.00042 3.14027 D146 3.12702 -0.00000 -0.00015 0.00012 -0.00003 3.12699 D147 -0.00038 0.00000 0.00012 -0.00020 -0.00007 -0.00045 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.031964 0.001800 NO RMS Displacement 0.005484 0.001200 NO Predicted change in Energy=-1.487829D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.937123 0.011037 2.058007 2 6 0 -4.028480 -1.065417 1.943085 3 1 0 -4.839193 -0.847395 2.641917 4 1 0 -4.441113 -1.097500 0.935310 5 1 0 -3.625189 -2.050540 2.188500 6 6 0 -3.512942 1.401303 1.752503 7 1 0 -2.738507 2.165731 1.842266 8 1 0 -3.926058 1.442101 0.745805 9 1 0 -4.307638 1.633334 2.464920 10 6 0 -2.345509 -0.002000 3.473429 11 1 0 -1.562901 0.753087 3.578319 12 1 0 -3.126369 0.213580 4.204004 13 1 0 -1.918770 -0.979274 3.712739 14 7 0 -1.811637 -0.294578 1.139205 15 6 0 -1.864994 -0.360275 -0.198956 16 6 0 -0.552901 -0.744515 -0.936630 17 6 0 -0.336430 -2.256031 -1.046726 18 6 0 -1.205545 -3.184462 -0.476769 19 6 0 -1.003448 -4.551363 -0.655609 20 6 0 0.071446 -5.009904 -1.408252 21 6 0 0.940697 -4.089674 -1.989163 22 6 0 0.733500 -2.726696 -1.813633 23 1 0 1.413226 -2.024335 -2.281529 24 1 0 1.778027 -4.432613 -2.585323 25 1 0 0.230185 -6.072861 -1.544706 26 1 0 -1.688828 -5.256125 -0.199929 27 1 0 -2.046456 -2.852587 0.117787 28 7 0 0.676565 -0.015658 -0.531451 29 6 0 1.091818 1.080499 -1.430108 30 6 0 0.098956 2.223251 -1.516665 31 6 0 -0.205981 2.993789 -0.391543 32 6 0 -1.078484 4.071131 -0.487894 33 6 0 -1.657515 4.396186 -1.713319 34 6 0 -1.358324 3.636960 -2.839127 35 6 0 -0.484675 2.556410 -2.738625 36 1 0 -0.252776 1.969991 -3.621023 37 1 0 -1.804396 3.881769 -3.795712 38 1 0 -2.337084 5.236731 -1.787603 39 1 0 -1.305051 4.661143 0.392205 40 1 0 0.241607 2.751887 0.565792 41 1 0 2.042986 1.461329 -1.070374 42 1 0 1.262546 0.670793 -2.428015 43 6 0 1.355723 -0.360634 0.595002 44 6 0 2.744525 0.165392 0.823948 45 6 0 3.023096 0.811599 2.030151 46 6 0 4.316910 1.231091 2.316806 47 6 0 5.347882 0.981687 1.414376 48 6 0 5.079222 0.317403 0.221066 49 6 0 3.780913 -0.081888 -0.078873 50 1 0 3.579651 -0.597295 -1.010144 51 1 0 5.879751 0.109765 -0.478457 52 1 0 6.357839 1.300403 1.642265 53 1 0 4.521619 1.746171 3.247499 54 1 0 2.224041 0.985960 2.740095 55 8 0 0.866423 -1.122058 1.439648 56 1 0 -0.750895 -0.391672 -1.948286 57 8 0 -2.873793 -0.163626 -0.878669 58 1 0 -0.929814 -0.593723 1.550685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1557842 0.1450510 0.1099017 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.6203970822 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.000405 0.000464 0.004592 Ang= -0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48024003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2519 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-13 for 3202 3146. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975836 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000020963 -0.000041218 0.000014753 2 6 -0.000002919 0.000013654 0.000016235 3 1 0.000007556 -0.000006525 -0.000014457 4 1 0.000016261 -0.000011134 -0.000017012 5 1 0.000008074 -0.000003033 -0.000002251 6 6 0.000018607 0.000008976 -0.000011146 7 1 0.000003686 0.000003929 0.000010496 8 1 0.000001038 -0.000010940 -0.000007005 9 1 0.000017149 0.000023277 -0.000001131 10 6 -0.000022874 0.000030580 0.000029209 11 1 -0.000000085 0.000004659 -0.000005154 12 1 0.000008253 -0.000000791 -0.000004120 13 1 -0.000000595 0.000004142 0.000006724 14 7 -0.000021246 -0.000028576 -0.000031209 15 6 -0.000052450 -0.000078811 -0.000024025 16 6 -0.000008181 -0.000008382 0.000010786 17 6 0.000019389 0.000012803 0.000040935 18 6 0.000006455 -0.000002650 0.000001528 19 6 -0.000024934 -0.000012061 0.000005751 20 6 0.000023276 0.000000388 0.000009248 21 6 0.000008986 0.000002796 -0.000019164 22 6 -0.000037501 -0.000000231 -0.000010156 23 1 0.000022533 -0.000012615 0.000008638 24 1 -0.000001205 0.000002040 0.000007625 25 1 0.000003857 0.000002162 0.000006339 26 1 -0.000003903 -0.000006269 0.000002387 27 1 -0.000006627 -0.000001164 -0.000009602 28 7 0.000029059 -0.000000619 -0.000017876 29 6 0.000077517 0.000022449 -0.000034050 30 6 -0.000074784 0.000029359 0.000031589 31 6 -0.000043851 -0.000038382 0.000012002 32 6 0.000024639 0.000029319 -0.000027175 33 6 -0.000009478 -0.000007181 0.000004267 34 6 0.000003397 -0.000012955 -0.000028215 35 6 0.000012254 -0.000018502 0.000041563 36 1 0.000008391 -0.000015778 0.000007594 37 1 0.000006606 0.000004257 -0.000004764 38 1 -0.000002968 0.000004464 0.000012857 39 1 -0.000002517 -0.000011056 0.000004873 40 1 0.000004329 -0.000004572 -0.000003009 41 1 -0.000006170 -0.000007096 -0.000012016 42 1 0.000002391 0.000023659 0.000022805 43 6 -0.000011573 -0.000043386 0.000057895 44 6 -0.000013625 -0.000025636 -0.000021451 45 6 0.000008473 -0.000033498 -0.000033903 46 6 0.000026009 0.000024762 0.000037639 47 6 -0.000049867 0.000004856 0.000008698 48 6 0.000007946 -0.000035698 -0.000029049 49 6 0.000017387 0.000031194 0.000026586 50 1 0.000001368 0.000000526 -0.000017302 51 1 -0.000000254 0.000002206 -0.000004254 52 1 0.000000649 -0.000002114 -0.000002104 53 1 -0.000005903 -0.000003130 -0.000006803 54 1 0.000000798 0.000011298 0.000010023 55 8 -0.000013350 0.000074189 -0.000018275 56 1 0.000006935 0.000016524 -0.000018288 57 8 -0.000007643 0.000048361 -0.000027486 58 1 0.000000272 0.000047172 0.000013408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078811 RMS 0.000022201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132850 RMS 0.000022703 Search for a local minimum. Step number 64 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 DE= -4.73D-06 DEPred=-1.49D-08 R= 3.18D+02 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4090D-02 6.6406D-02 Trust test= 3.18D+02 RLast= 2.21D-02 DXMaxT set to 6.64D-02 ITU= 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 -1 ITU= 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 1 ITU= -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 0 ITU= 0 0 0 0 Eigenvalues --- 0.00086 0.00211 0.00318 0.00324 0.00352 Eigenvalues --- 0.00402 0.00546 0.00793 0.00995 0.01358 Eigenvalues --- 0.01555 0.01699 0.01828 0.01938 0.02014 Eigenvalues --- 0.02124 0.02230 0.02247 0.02254 0.02261 Eigenvalues --- 0.02274 0.02285 0.02291 0.02296 0.02298 Eigenvalues --- 0.02299 0.02301 0.02303 0.02305 0.02306 Eigenvalues --- 0.02310 0.02311 0.02313 0.02326 0.02337 Eigenvalues --- 0.02354 0.02373 0.02498 0.02632 0.03300 Eigenvalues --- 0.03980 0.04711 0.04873 0.05466 0.05491 Eigenvalues --- 0.05533 0.05645 0.05673 0.05703 0.05722 Eigenvalues --- 0.05910 0.06131 0.06298 0.06391 0.06829 Eigenvalues --- 0.07141 0.07423 0.10096 0.14242 0.15133 Eigenvalues --- 0.15380 0.15608 0.15742 0.15794 0.15892 Eigenvalues --- 0.15915 0.15953 0.15966 0.15990 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16007 0.16010 0.16016 0.16021 0.16037 Eigenvalues --- 0.16058 0.16127 0.16173 0.16269 0.16446 Eigenvalues --- 0.16656 0.19488 0.21183 0.21867 0.21993 Eigenvalues --- 0.22001 0.22025 0.22105 0.22333 0.22651 Eigenvalues --- 0.23104 0.23412 0.23611 0.23916 0.24792 Eigenvalues --- 0.25079 0.25438 0.26653 0.27628 0.27859 Eigenvalues --- 0.29299 0.29468 0.30148 0.30171 0.31440 Eigenvalues --- 0.31705 0.33046 0.33858 0.34137 0.34442 Eigenvalues --- 0.34885 0.34980 0.35051 0.35073 0.35099 Eigenvalues --- 0.35171 0.35188 0.35232 0.35402 0.35411 Eigenvalues --- 0.35823 0.35919 0.35958 0.35963 0.35966 Eigenvalues --- 0.35983 0.35991 0.36005 0.36011 0.36017 Eigenvalues --- 0.36019 0.36030 0.36056 0.36320 0.36441 Eigenvalues --- 0.37415 0.39019 0.41761 0.42799 0.43297 Eigenvalues --- 0.43512 0.43624 0.43821 0.43890 0.44804 Eigenvalues --- 0.45343 0.46668 0.47552 0.47796 0.48025 Eigenvalues --- 0.48123 0.48188 0.48325 0.48490 0.48568 Eigenvalues --- 0.48952 0.50440 0.51275 0.57311 0.65529 Eigenvalues --- 0.75845 0.94324 0.95007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.22977364D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50040 0.80396 -0.26370 -0.05838 0.03893 RFO-DIIS coefs: -0.00519 -0.02288 0.00686 Iteration 1 RMS(Cart)= 0.00412291 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90491 -0.00002 -0.00001 -0.00004 -0.00005 2.90486 R2 2.90166 0.00004 -0.00001 0.00008 0.00008 2.90174 R3 2.89911 -0.00005 -0.00005 -0.00007 -0.00012 2.89899 R4 2.80566 0.00007 0.00007 0.00006 0.00013 2.80580 R5 2.06418 -0.00000 -0.00000 0.00001 0.00000 2.06418 R6 2.05877 -0.00002 -0.00003 -0.00003 -0.00006 2.05871 R7 2.06434 0.00000 -0.00002 0.00001 -0.00000 2.06433 R8 2.06332 -0.00001 -0.00004 -0.00000 -0.00004 2.06328 R9 2.05778 -0.00001 -0.00003 0.00001 -0.00002 2.05776 R10 2.06397 0.00001 0.00004 -0.00000 0.00004 2.06401 R11 2.06459 0.00000 -0.00000 0.00001 0.00000 2.06460 R12 2.06141 0.00001 0.00002 -0.00001 0.00001 2.06142 R13 2.06529 -0.00000 -0.00001 0.00000 -0.00001 2.06528 R14 2.53381 0.00002 0.00005 -0.00001 0.00004 2.53386 R15 1.92383 -0.00004 -0.00005 -0.00002 -0.00006 1.92376 R16 2.93571 -0.00004 -0.00008 0.00007 -0.00001 2.93569 R17 2.32855 0.00002 0.00004 -0.00002 0.00002 2.32858 R18 2.89299 0.00002 0.00002 -0.00000 0.00001 2.89300 R19 2.80736 -0.00002 0.00009 -0.00007 0.00002 2.80738 R20 2.05898 0.00001 0.00004 -0.00000 0.00004 2.05901 R21 2.63357 0.00001 -0.00001 0.00002 0.00001 2.63358 R22 2.64185 0.00001 0.00004 -0.00001 0.00003 2.64188 R23 2.63293 0.00002 0.00008 -0.00005 0.00003 2.63296 R24 2.04472 -0.00001 -0.00004 0.00003 -0.00002 2.04470 R25 2.62674 -0.00002 -0.00007 0.00004 -0.00003 2.62670 R26 2.04761 0.00000 0.00001 -0.00000 0.00001 2.04762 R27 2.63200 0.00001 0.00005 -0.00003 0.00001 2.63201 R28 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R29 2.62628 -0.00001 -0.00004 0.00003 -0.00001 2.62627 R30 2.04766 -0.00000 0.00000 -0.00000 0.00000 2.04766 R31 2.04777 -0.00002 -0.00004 -0.00000 -0.00004 2.04773 R32 2.79116 -0.00002 0.00026 -0.00006 0.00020 2.79136 R33 2.56972 -0.00002 -0.00015 0.00015 0.00000 2.56972 R34 2.86538 -0.00006 -0.00031 0.00011 -0.00020 2.86518 R35 2.05204 0.00001 -0.00004 0.00005 0.00000 2.05204 R36 2.06389 0.00001 0.00001 -0.00001 -0.00000 2.06389 R37 2.64063 -0.00002 0.00013 -0.00009 0.00004 2.64067 R38 2.63534 -0.00004 -0.00019 0.00007 -0.00013 2.63522 R39 2.62611 0.00002 -0.00003 0.00002 -0.00002 2.62610 R40 2.04871 0.00001 -0.00001 0.00001 0.00000 2.04872 R41 2.63385 -0.00000 0.00009 -0.00004 0.00005 2.63390 R42 2.04756 -0.00000 -0.00002 0.00001 -0.00001 2.04755 R43 2.62759 -0.00000 -0.00010 0.00005 -0.00005 2.62754 R44 2.04741 0.00000 0.00002 -0.00001 0.00001 2.04742 R45 2.63273 -0.00000 0.00007 -0.00004 0.00004 2.63277 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.04954 -0.00001 -0.00004 0.00002 -0.00003 2.04951 R48 2.83956 0.00004 -0.00002 -0.00002 -0.00004 2.83951 R49 2.33945 -0.00007 0.00006 -0.00006 0.00001 2.33946 R50 2.63893 0.00001 -0.00001 0.00006 0.00005 2.63899 R51 2.63909 0.00000 0.00009 -0.00008 0.00001 2.63910 R52 2.62672 -0.00002 -0.00005 -0.00002 -0.00007 2.62665 R53 2.04659 0.00001 0.00001 -0.00001 0.00000 2.04660 R54 2.63173 0.00002 0.00004 0.00003 0.00006 2.63180 R55 2.04702 -0.00000 0.00000 -0.00000 -0.00000 2.04702 R56 2.63035 -0.00003 -0.00002 -0.00003 -0.00005 2.63030 R57 2.04713 0.00000 0.00001 -0.00000 0.00001 2.04713 R58 2.62869 0.00002 -0.00002 0.00004 0.00003 2.62872 R59 2.04693 0.00000 0.00000 -0.00000 0.00000 2.04693 R60 2.04703 -0.00001 -0.00001 -0.00003 -0.00004 2.04699 A1 1.93149 0.00000 0.00008 -0.00006 0.00002 1.93151 A2 1.91432 -0.00002 -0.00019 0.00002 -0.00016 1.91416 A3 1.92600 0.00002 0.00004 0.00011 0.00014 1.92614 A4 1.91333 0.00000 -0.00003 -0.00002 -0.00005 1.91328 A5 1.92573 -0.00001 0.00006 -0.00004 0.00003 1.92575 A6 1.85134 -0.00000 0.00004 -0.00002 0.00002 1.85136 A7 1.91700 -0.00002 -0.00019 0.00005 -0.00014 1.91686 A8 1.93764 -0.00000 0.00014 -0.00009 0.00005 1.93769 A9 1.93114 0.00000 -0.00004 0.00002 -0.00002 1.93112 A10 1.89291 0.00001 0.00002 0.00006 0.00007 1.89299 A11 1.88627 0.00000 -0.00000 -0.00002 -0.00003 1.88625 A12 1.89767 0.00001 0.00008 -0.00002 0.00007 1.89774 A13 1.93003 0.00001 -0.00006 0.00003 -0.00003 1.93000 A14 1.93920 -0.00002 -0.00006 -0.00004 -0.00010 1.93910 A15 1.91286 0.00004 0.00026 -0.00003 0.00024 1.91309 A16 1.89532 -0.00000 0.00001 -0.00003 -0.00002 1.89530 A17 1.88990 -0.00002 -0.00010 0.00005 -0.00005 1.88985 A18 1.89549 -0.00001 -0.00005 0.00001 -0.00003 1.89546 A19 1.93793 -0.00000 0.00000 -0.00003 -0.00003 1.93790 A20 1.91790 0.00001 0.00001 0.00002 0.00003 1.91793 A21 1.93927 -0.00001 -0.00003 0.00000 -0.00003 1.93925 A22 1.88797 -0.00000 -0.00001 -0.00001 -0.00003 1.88794 A23 1.89367 0.00001 0.00006 -0.00002 0.00004 1.89371 A24 1.88554 -0.00000 -0.00003 0.00004 0.00001 1.88555 A25 2.21122 0.00004 0.00023 0.00001 0.00024 2.21146 A26 2.05667 -0.00000 0.00008 -0.00006 0.00002 2.05669 A27 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0.00000 -0.07878 D126 0.02416 -0.00000 -0.00000 -0.00005 -0.00006 0.02411 D127 -3.11988 -0.00001 -0.00029 0.00006 -0.00023 -3.12011 D128 -3.04168 0.00001 0.00008 0.00007 0.00015 -3.04152 D129 0.08570 0.00000 0.00012 -0.00008 0.00005 0.08575 D130 -0.00384 0.00001 0.00030 0.00007 0.00037 -0.00347 D131 3.12354 0.00000 0.00034 -0.00008 0.00026 3.12380 D132 -0.02521 -0.00001 -0.00027 0.00002 -0.00025 -0.02546 D133 3.12404 -0.00000 -0.00010 0.00003 -0.00007 3.12397 D134 3.11885 -0.00000 0.00002 -0.00009 -0.00007 3.11878 D135 -0.01508 0.00000 0.00019 -0.00009 0.00010 -0.01498 D136 0.00580 0.00001 0.00025 -0.00001 0.00024 0.00604 D137 -3.13146 0.00000 0.00013 -0.00001 0.00012 -3.13134 D138 3.13970 0.00000 0.00008 -0.00002 0.00006 3.13976 D139 0.00244 -0.00000 -0.00003 -0.00002 -0.00005 0.00238 D140 0.01452 0.00000 0.00004 0.00003 0.00007 0.01460 D141 -3.12794 -0.00001 -0.00023 0.00005 -0.00018 -3.12812 D142 -3.13140 0.00000 0.00016 0.00003 0.00019 -3.13121 D143 0.00932 -0.00000 -0.00012 0.00006 -0.00006 0.00926 D144 -0.01547 -0.00001 -0.00032 -0.00006 -0.00038 -0.01585 D145 3.14027 -0.00000 -0.00036 0.00009 -0.00027 3.14000 D146 3.12699 -0.00000 -0.00004 -0.00009 -0.00013 3.12686 D147 -0.00045 0.00000 -0.00008 0.00006 -0.00002 -0.00047 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.023632 0.001800 NO RMS Displacement 0.004123 0.001200 NO Predicted change in Energy=-6.062529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935620 -0.006328 2.057660 2 6 0 -4.019619 -1.090419 1.945272 3 1 0 -4.831189 -0.876776 2.644466 4 1 0 -4.432813 -1.126955 0.937914 5 1 0 -3.609376 -2.072333 2.192015 6 6 0 -3.521138 1.379481 1.750145 7 1 0 -2.752048 2.149385 1.838807 8 1 0 -3.934385 1.415875 0.743342 9 1 0 -4.317534 1.607192 2.462087 10 6 0 -2.343381 -0.012923 3.472796 11 1 0 -1.565608 0.747387 3.575926 12 1 0 -3.125289 0.199016 4.203325 13 1 0 -1.910289 -0.986997 3.713722 14 7 0 -1.808391 -0.305731 1.138836 15 6 0 -1.861514 -0.373932 -0.199233 16 6 0 -0.546782 -0.749665 -0.936573 17 6 0 -0.319223 -2.259720 -1.044445 18 6 0 -1.181455 -3.193632 -0.472985 19 6 0 -0.969408 -4.559307 -0.649792 20 6 0 0.108764 -5.011093 -1.401797 21 6 0 0.971247 -4.085409 -1.984141 22 6 0 0.754096 -2.723719 -1.810707 23 1 0 1.428698 -2.017148 -2.279631 24 1 0 1.810988 -4.423148 -2.579881 25 1 0 0.275233 -6.073067 -1.536681 26 1 0 -1.649546 -5.268407 -0.192981 27 1 0 -2.024672 -2.866993 0.121185 28 7 0 0.677243 -0.010983 -0.532687 29 6 0 1.082586 1.088741 -1.431686 30 6 0 0.079793 2.222720 -1.517300 31 6 0 -0.226747 2.993342 -0.392645 32 6 0 -1.108966 4.062854 -0.487607 33 6 0 -1.696470 4.379693 -1.711179 34 6 0 -1.395707 3.620382 -2.836478 35 6 0 -0.512244 2.547687 -2.737344 36 1 0 -0.279209 1.961118 -3.619325 37 1 0 -1.848267 3.858953 -3.791590 38 1 0 -2.383807 5.213993 -1.784455 39 1 0 -1.336733 4.652995 0.392088 40 1 0 0.227185 2.757546 0.563228 41 1 0 2.030749 1.477674 -1.072682 42 1 0 1.255857 0.680440 -2.429729 43 6 0 1.359495 -0.349873 0.593744 44 6 0 2.744803 0.185825 0.821274 45 6 0 3.020848 0.830897 2.028698 46 6 0 4.311949 1.259470 2.313975 47 6 0 5.343102 1.020119 1.408984 48 6 0 5.077197 0.357033 0.214422 49 6 0 3.781300 -0.051013 -0.084227 50 1 0 3.582165 -0.565198 -1.016606 51 1 0 5.877937 0.157356 -0.487177 52 1 0 6.351060 1.345828 1.635845 53 1 0 4.514589 1.773645 3.245620 54 1 0 2.221776 0.997327 2.740528 55 8 0 0.875848 -1.113701 1.439480 56 1 0 -0.747550 -0.399766 -1.948727 57 8 0 -2.871733 -0.185239 -0.879116 58 1 0 -0.924250 -0.597686 1.550421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559024 0.1450678 0.1098875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8382924662 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.000427 -0.000441 -0.003728 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47640675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2414 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 5.09D-14 for 3190 3135. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975520 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000021480 -0.000016420 0.000009484 2 6 -0.000003216 0.000008451 0.000002329 3 1 0.000001730 -0.000000922 -0.000006218 4 1 0.000001848 0.000002289 -0.000003501 5 1 0.000002400 0.000001057 0.000001302 6 6 0.000001533 0.000007231 -0.000006274 7 1 0.000003649 0.000006109 0.000001520 8 1 -0.000001853 -0.000000142 -0.000002384 9 1 0.000000525 0.000001850 -0.000000892 10 6 -0.000012296 0.000011137 0.000002064 11 1 0.000002703 -0.000001204 -0.000004086 12 1 0.000000553 -0.000000054 -0.000002096 13 1 0.000000968 -0.000001073 -0.000000228 14 7 -0.000018720 -0.000021857 -0.000004817 15 6 -0.000005785 0.000003358 -0.000014411 16 6 0.000000770 0.000000057 0.000000317 17 6 0.000017745 0.000000074 0.000015974 18 6 0.000002260 0.000006492 0.000000775 19 6 -0.000008898 -0.000005203 -0.000000351 20 6 0.000011443 0.000000286 0.000005832 21 6 0.000002299 0.000005433 -0.000006806 22 6 -0.000023326 -0.000008811 0.000002335 23 1 0.000011497 0.000012509 0.000004324 24 1 0.000000781 0.000000091 0.000003872 25 1 0.000002543 0.000000662 0.000003836 26 1 0.000000374 -0.000001155 0.000001918 27 1 -0.000001193 -0.000000924 -0.000001581 28 7 0.000004800 0.000017096 -0.000013479 29 6 0.000018439 -0.000014409 0.000004172 30 6 0.000009412 0.000004748 0.000005939 31 6 -0.000037377 -0.000017335 0.000007540 32 6 0.000007549 0.000025711 0.000004605 33 6 0.000006476 -0.000009730 -0.000015230 34 6 -0.000011788 -0.000017846 -0.000001363 35 6 -0.000003261 0.000017998 0.000019090 36 1 -0.000001458 0.000002989 -0.000005449 37 1 0.000002319 0.000002223 -0.000004668 38 1 -0.000001551 0.000000970 0.000004041 39 1 0.000000045 -0.000007686 0.000000046 40 1 0.000006774 0.000000809 -0.000011795 41 1 -0.000004944 0.000000580 0.000006617 42 1 -0.000013758 0.000001553 0.000002266 43 6 0.000007635 -0.000059581 0.000041366 44 6 -0.000015794 0.000003351 -0.000023715 45 6 0.000013692 -0.000018620 -0.000014016 46 6 0.000012974 0.000001975 0.000020908 47 6 -0.000025181 0.000005631 0.000005192 48 6 0.000008057 -0.000007678 -0.000020889 49 6 0.000011433 0.000005609 0.000020061 50 1 -0.000002221 -0.000010622 -0.000013458 51 1 -0.000001073 -0.000000864 0.000001266 52 1 0.000000279 -0.000003597 -0.000000020 53 1 -0.000002998 -0.000000553 -0.000003808 54 1 -0.000003467 0.000004006 0.000003749 55 8 -0.000017294 0.000046800 -0.000018825 56 1 0.000004188 0.000002930 0.000001556 57 8 0.000008473 -0.000003034 -0.000008446 58 1 0.000007804 0.000017257 0.000004508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059581 RMS 0.000011603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063568 RMS 0.000011082 Search for a local minimum. Step number 65 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 65 DE= 3.17D-06 DEPred=-6.06D-07 R=-5.22D+00 Trust test=-5.22D+00 RLast= 1.51D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 1 ITU= -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 1 ITU= 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 1 ITU= 0 0 0 0 0 Eigenvalues --- 0.00101 0.00222 0.00322 0.00350 0.00365 Eigenvalues --- 0.00401 0.00503 0.00799 0.01010 0.01383 Eigenvalues --- 0.01561 0.01710 0.01820 0.01930 0.02046 Eigenvalues --- 0.02098 0.02233 0.02243 0.02254 0.02259 Eigenvalues --- 0.02282 0.02285 0.02291 0.02294 0.02298 Eigenvalues --- 0.02300 0.02301 0.02304 0.02304 0.02307 Eigenvalues --- 0.02309 0.02311 0.02312 0.02325 0.02339 Eigenvalues --- 0.02353 0.02368 0.02513 0.02694 0.03344 Eigenvalues --- 0.03950 0.04613 0.04872 0.05453 0.05496 Eigenvalues --- 0.05535 0.05657 0.05672 0.05701 0.05717 Eigenvalues --- 0.05868 0.06104 0.06321 0.06403 0.06880 Eigenvalues --- 0.07232 0.07387 0.10137 0.14359 0.15090 Eigenvalues --- 0.15424 0.15610 0.15752 0.15809 0.15886 Eigenvalues --- 0.15926 0.15956 0.15971 0.15988 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16004 0.16009 0.16012 0.16029 0.16038 Eigenvalues --- 0.16062 0.16132 0.16167 0.16263 0.16456 Eigenvalues --- 0.16702 0.20194 0.20991 0.21915 0.21990 Eigenvalues --- 0.22013 0.22028 0.22103 0.22260 0.22640 Eigenvalues --- 0.23079 0.23440 0.23629 0.23901 0.24880 Eigenvalues --- 0.25131 0.25516 0.26749 0.27641 0.27995 Eigenvalues --- 0.29272 0.29461 0.30030 0.30305 0.31216 Eigenvalues --- 0.31759 0.33016 0.33800 0.34013 0.34370 Eigenvalues --- 0.34875 0.34969 0.35049 0.35072 0.35076 Eigenvalues --- 0.35177 0.35187 0.35221 0.35408 0.35486 Eigenvalues --- 0.35806 0.35923 0.35962 0.35964 0.35976 Eigenvalues --- 0.35991 0.36001 0.36005 0.36009 0.36012 Eigenvalues --- 0.36030 0.36050 0.36061 0.36330 0.36443 Eigenvalues --- 0.37303 0.39045 0.41772 0.42916 0.42992 Eigenvalues --- 0.43503 0.43628 0.43773 0.43899 0.44894 Eigenvalues --- 0.45567 0.46083 0.47724 0.47785 0.47983 Eigenvalues --- 0.48086 0.48170 0.48354 0.48491 0.48591 Eigenvalues --- 0.49257 0.49595 0.50799 0.56941 0.61252 Eigenvalues --- 0.75199 0.93245 0.94355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.30510690D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.57682 0.00000 0.00000 0.42318 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187583 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90486 -0.00000 -0.00000 -0.00004 -0.00004 2.90482 R2 2.90174 0.00001 0.00002 0.00003 0.00005 2.90179 R3 2.89899 -0.00001 -0.00010 0.00008 -0.00002 2.89897 R4 2.80580 0.00001 0.00002 0.00001 0.00004 2.80583 R5 2.06418 -0.00000 -0.00000 -0.00000 -0.00000 2.06418 R6 2.05871 -0.00000 -0.00007 0.00007 0.00000 2.05871 R7 2.06433 -0.00000 -0.00001 0.00001 0.00000 2.06434 R8 2.06328 -0.00000 -0.00002 0.00002 -0.00000 2.06327 R9 2.05776 0.00000 0.00001 -0.00001 -0.00000 2.05776 R10 2.06401 0.00000 -0.00000 0.00001 0.00001 2.06402 R11 2.06460 0.00000 -0.00000 0.00002 0.00002 2.06461 R12 2.06142 -0.00000 -0.00000 0.00000 0.00000 2.06143 R13 2.06528 0.00000 0.00001 -0.00000 0.00000 2.06529 R14 2.53386 -0.00000 0.00001 -0.00001 -0.00000 2.53385 R15 1.92376 -0.00002 -0.00000 -0.00004 -0.00005 1.92371 R16 2.93569 -0.00001 0.00002 -0.00007 -0.00005 2.93564 R17 2.32858 -0.00001 -0.00001 0.00002 0.00002 2.32859 R18 2.89300 -0.00000 -0.00002 -0.00004 -0.00006 2.89294 R19 2.80738 -0.00000 0.00011 -0.00014 -0.00003 2.80735 R20 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R21 2.63358 -0.00000 -0.00006 0.00006 0.00000 2.63358 R22 2.64188 0.00000 0.00005 -0.00006 -0.00001 2.64187 R23 2.63296 0.00001 0.00003 -0.00003 0.00000 2.63297 R24 2.04470 -0.00000 0.00001 -0.00001 -0.00000 2.04470 R25 2.62670 -0.00001 -0.00006 0.00006 0.00001 2.62671 R26 2.04762 0.00000 -0.00001 0.00001 0.00001 2.04762 R27 2.63201 0.00001 0.00004 -0.00004 -0.00000 2.63201 R28 2.04728 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R29 2.62627 -0.00001 -0.00009 0.00011 0.00002 2.62628 R30 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04766 R31 2.04773 0.00000 -0.00001 0.00001 0.00001 2.04774 R32 2.79136 -0.00002 0.00022 -0.00026 -0.00004 2.79132 R33 2.56972 0.00002 0.00008 -0.00014 -0.00005 2.56967 R34 2.86518 -0.00000 -0.00006 0.00005 -0.00000 2.86518 R35 2.05204 -0.00001 0.00002 -0.00004 -0.00002 2.05202 R36 2.06389 0.00001 0.00002 0.00002 0.00004 2.06393 R37 2.64067 -0.00002 0.00003 -0.00005 -0.00003 2.64064 R38 2.63522 0.00001 -0.00002 0.00003 0.00001 2.63523 R39 2.62610 0.00001 0.00002 -0.00002 0.00000 2.62610 R40 2.04872 0.00001 -0.00001 0.00004 0.00003 2.04875 R41 2.63390 -0.00001 -0.00003 0.00004 0.00000 2.63390 R42 2.04755 0.00000 -0.00002 0.00003 0.00000 2.04755 R43 2.62754 0.00001 -0.00003 0.00002 -0.00001 2.62753 R44 2.04742 0.00000 0.00000 0.00000 0.00001 2.04743 R45 2.63277 -0.00001 -0.00003 0.00004 0.00000 2.63277 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.04951 0.00000 -0.00002 0.00001 -0.00001 2.04951 R48 2.83951 0.00003 0.00002 0.00004 0.00006 2.83958 R49 2.33946 -0.00005 -0.00006 0.00003 -0.00003 2.33943 R50 2.63899 0.00001 -0.00004 0.00010 0.00006 2.63905 R51 2.63910 -0.00000 -0.00003 0.00001 -0.00002 2.63907 R52 2.62665 -0.00001 -0.00005 0.00002 -0.00003 2.62662 R53 2.04660 -0.00000 0.00001 -0.00001 -0.00001 2.04659 R54 2.63180 0.00001 0.00003 0.00000 0.00003 2.63183 R55 2.04702 0.00000 -0.00001 0.00001 0.00000 2.04702 R56 2.63030 -0.00002 -0.00005 0.00001 -0.00004 2.63026 R57 2.04713 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62872 0.00002 0.00004 0.00000 0.00004 2.62876 R59 2.04693 -0.00000 -0.00001 0.00001 0.00000 2.04693 R60 2.04699 -0.00001 -0.00001 0.00000 -0.00001 2.04698 A1 1.93151 -0.00001 0.00001 -0.00003 -0.00002 1.93149 A2 1.91416 0.00000 -0.00007 0.00012 0.00005 1.91421 A3 1.92614 0.00000 0.00009 -0.00004 0.00004 1.92619 A4 1.91328 0.00000 0.00010 -0.00010 -0.00000 1.91328 A5 1.92575 0.00000 -0.00008 0.00002 -0.00007 1.92568 A6 1.85136 -0.00000 -0.00005 0.00004 -0.00001 1.85135 A7 1.91686 -0.00001 -0.00003 -0.00003 -0.00006 1.91680 A8 1.93769 -0.00000 0.00001 -0.00003 -0.00002 1.93767 A9 1.93112 0.00000 -0.00003 0.00008 0.00005 1.93117 A10 1.89299 0.00000 0.00007 -0.00004 0.00003 1.89302 A11 1.88625 0.00000 0.00002 -0.00005 -0.00003 1.88622 A12 1.89774 0.00000 -0.00003 0.00007 0.00004 1.89777 A13 1.93000 0.00001 0.00004 -0.00002 0.00002 1.93002 A14 1.93910 -0.00001 -0.00008 0.00006 -0.00002 1.93908 A15 1.91309 -0.00000 0.00006 -0.00002 0.00004 1.91313 A16 1.89530 -0.00000 -0.00002 -0.00001 -0.00003 1.89526 A17 1.88985 -0.00000 0.00002 -0.00002 0.00000 1.88985 A18 1.89546 0.00000 -0.00001 0.00001 -0.00000 1.89546 A19 1.93790 0.00000 0.00003 -0.00002 0.00002 1.93792 A20 1.91793 0.00000 0.00001 -0.00000 0.00001 1.91794 A21 1.93925 0.00000 -0.00003 0.00003 0.00001 1.93926 A22 1.88794 -0.00000 -0.00000 -0.00003 -0.00003 1.88791 A23 1.89371 -0.00000 -0.00001 0.00001 0.00000 1.89371 A24 1.88555 -0.00000 -0.00001 -0.00000 -0.00001 1.88553 A25 2.21146 -0.00001 -0.00004 0.00007 0.00003 2.21149 A26 2.05669 0.00000 0.00009 -0.00008 0.00001 2.05669 A27 2.00786 0.00000 0.00009 -0.00008 0.00001 2.00787 A28 2.04027 0.00000 0.00001 0.00003 0.00003 2.04030 A29 2.18376 -0.00001 -0.00001 -0.00002 -0.00004 2.18373 A30 2.05894 0.00000 0.00001 -0.00000 0.00001 2.05894 A31 1.97992 0.00002 -0.00013 0.00029 0.00015 1.98008 A32 2.03532 -0.00004 -0.00004 -0.00009 -0.00014 2.03518 A33 1.77960 0.00000 0.00004 -0.00014 -0.00010 1.77950 A34 1.96832 0.00002 0.00008 -0.00001 0.00007 1.96839 A35 1.85323 -0.00001 0.00010 -0.00014 -0.00004 1.85319 A36 1.81800 0.00001 -0.00001 0.00004 0.00003 1.81803 A37 2.14140 0.00003 -0.00025 0.00042 0.00017 2.14158 A38 2.07158 -0.00003 0.00021 -0.00039 -0.00019 2.07140 A39 2.06842 0.00000 0.00001 0.00001 0.00003 2.06844 A40 2.10673 -0.00000 -0.00004 0.00003 -0.00001 2.10672 A41 2.10021 0.00000 0.00002 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-0.00000 0.00286 -0.00423 -0.00137 1.08154 D50 -1.75532 0.00001 -0.00088 0.00097 0.00009 -1.75523 D51 1.38865 -0.00001 -0.00045 0.00056 0.00011 1.38876 D52 2.19145 -0.00000 -0.00071 0.00064 -0.00007 2.19137 D53 -0.94777 -0.00002 -0.00029 0.00023 -0.00005 -0.94782 D54 0.18974 -0.00001 -0.00086 0.00078 -0.00008 0.18966 D55 -2.94948 -0.00002 -0.00044 0.00038 -0.00006 -2.94954 D56 3.08857 0.00000 -0.00029 0.00045 0.00016 3.08873 D57 -0.05931 -0.00000 -0.00016 0.00017 0.00001 -0.05930 D58 0.01202 0.00000 0.00013 -0.00019 -0.00006 0.01196 D59 -3.13586 0.00000 0.00026 -0.00047 -0.00021 -3.13607 D60 -3.09594 -0.00000 0.00037 -0.00056 -0.00019 -3.09613 D61 0.04408 -0.00000 0.00052 -0.00070 -0.00018 0.04390 D62 -0.01675 -0.00000 -0.00004 0.00008 0.00004 -0.01671 D63 3.12327 -0.00000 0.00010 -0.00005 0.00005 3.12332 D64 -0.00042 -0.00000 -0.00011 0.00014 0.00003 -0.00039 D65 3.13687 -0.00000 -0.00012 0.00014 0.00002 3.13689 D66 -3.13581 0.00000 -0.00024 0.00042 0.00018 -3.13563 D67 0.00147 0.00000 -0.00024 0.00041 0.00017 0.00164 D68 -0.00673 -0.00000 0.00000 0.00002 0.00002 -0.00671 D69 3.13834 0.00000 0.00005 -0.00004 0.00001 3.13836 D70 3.13920 -0.00000 0.00000 0.00003 0.00003 3.13923 D71 0.00109 0.00000 0.00005 -0.00003 0.00002 0.00111 D72 0.00205 0.00000 0.00009 -0.00013 -0.00004 0.00201 D73 -3.13259 0.00000 0.00007 -0.00008 -0.00001 -3.13261 D74 3.14017 -0.00000 0.00004 -0.00007 -0.00004 3.14013 D75 0.00552 0.00000 0.00002 -0.00002 -0.00001 0.00551 D76 0.00986 -0.00000 -0.00007 0.00008 0.00001 0.00987 D77 -3.13018 0.00000 -0.00021 0.00021 0.00001 -3.13017 D78 -3.13865 -0.00000 -0.00005 0.00003 -0.00002 -3.13866 D79 0.00451 0.00000 -0.00019 0.00016 -0.00002 0.00448 D80 1.11155 -0.00002 -0.00146 0.00062 -0.00084 1.11071 D81 -3.05193 -0.00001 -0.00148 0.00068 -0.00080 -3.05273 D82 -1.02711 -0.00001 -0.00143 0.00069 -0.00075 -1.02786 D83 -2.03249 -0.00001 -0.00190 0.00104 -0.00086 -2.03335 D84 0.08722 0.00000 -0.00192 0.00109 -0.00082 0.08639 D85 2.11204 0.00001 -0.00187 0.00110 -0.00077 2.11127 D86 2.89878 0.00004 0.00004 0.00074 0.00077 2.89955 D87 -0.22243 0.00001 0.00019 0.00021 0.00040 -0.22203 D88 -0.24024 0.00002 0.00050 0.00030 0.00080 -0.23945 D89 2.92173 -0.00000 0.00065 -0.00023 0.00042 2.92216 D90 1.10879 0.00000 0.00215 -0.00063 0.00152 1.11031 D91 -2.07830 0.00001 0.00280 -0.00120 0.00160 -2.07669 D92 -0.99733 -0.00000 0.00229 -0.00082 0.00147 -0.99586 D93 2.09877 0.00000 0.00294 -0.00138 0.00155 2.10032 D94 -3.04243 -0.00001 0.00196 -0.00054 0.00142 -3.04100 D95 0.05368 -0.00000 0.00261 -0.00111 0.00151 0.05518 D96 3.09965 0.00000 0.00081 -0.00073 0.00008 3.09973 D97 -0.04072 0.00001 0.00077 -0.00063 0.00014 -0.04058 D98 0.00290 0.00000 0.00016 -0.00016 -0.00000 0.00289 D99 -3.13747 0.00000 0.00012 -0.00007 0.00005 -3.13742 D100 -3.09832 -0.00000 -0.00091 0.00090 -0.00001 -3.09833 D101 0.03910 -0.00001 -0.00099 0.00088 -0.00010 0.03899 D102 -0.00134 0.00000 -0.00027 0.00035 0.00007 -0.00127 D103 3.13608 -0.00000 -0.00035 0.00033 -0.00003 3.13605 D104 -0.00230 -0.00000 0.00014 -0.00019 -0.00006 -0.00236 D105 -3.14005 -0.00000 -0.00000 -0.00014 -0.00014 -3.14020 D106 3.13807 -0.00000 0.00018 -0.00029 -0.00011 3.13796 D107 0.00032 -0.00000 0.00004 -0.00024 -0.00020 0.00012 D108 0.00011 0.00000 -0.00032 0.00037 0.00005 0.00016 D109 -3.14107 -0.00000 -0.00019 0.00015 -0.00003 -3.14110 D110 3.13785 0.00000 -0.00018 0.00032 0.00013 3.13799 D111 -0.00332 -0.00000 -0.00005 0.00010 0.00005 -0.00327 D112 0.00144 0.00000 0.00021 -0.00019 0.00002 0.00146 D113 3.14081 0.00000 0.00030 -0.00026 0.00004 3.14084 D114 -3.14057 0.00000 0.00007 0.00003 0.00010 -3.14047 D115 -0.00120 0.00000 0.00016 -0.00004 0.00012 -0.00108 D116 -0.00082 -0.00000 0.00009 -0.00017 -0.00008 -0.00090 D117 -3.13823 0.00000 0.00017 -0.00015 0.00002 -3.13822 D118 -3.14019 -0.00000 0.00000 -0.00010 -0.00010 -3.14029 D119 0.00557 0.00000 0.00008 -0.00008 0.00000 0.00557 D120 2.22260 -0.00001 -0.00169 0.00201 0.00032 2.22292 D121 -1.02159 -0.00002 -0.00152 0.00190 0.00038 -1.02121 D122 -0.93875 0.00001 -0.00183 0.00252 0.00068 -0.93807 D123 2.10025 0.00001 -0.00167 0.00241 0.00074 2.10099 D124 3.06544 0.00000 0.00004 0.00005 0.00009 3.06553 D125 -0.07878 0.00000 0.00001 -0.00003 -0.00002 -0.07880 D126 0.02411 0.00000 -0.00010 0.00011 0.00001 0.02412 D127 -3.12011 -0.00000 -0.00012 0.00003 -0.00009 -3.12020 D128 -3.04152 0.00000 -0.00018 0.00018 0.00000 -3.04152 D129 0.08575 -0.00000 -0.00016 0.00014 -0.00002 0.08573 D130 -0.00347 -0.00000 -0.00000 0.00005 0.00005 -0.00342 D131 3.12380 -0.00000 0.00001 0.00002 0.00003 3.12383 D132 -0.02546 -0.00000 0.00014 -0.00022 -0.00008 -0.02554 D133 3.12397 -0.00000 0.00007 -0.00014 -0.00007 3.12390 D134 3.11878 0.00000 0.00017 -0.00015 0.00003 3.11880 D135 -0.01498 0.00000 0.00010 -0.00006 0.00003 -0.01495 D136 0.00604 -0.00000 -0.00009 0.00017 0.00008 0.00612 D137 -3.13134 0.00000 -0.00011 0.00019 0.00008 -3.13126 D138 3.13976 0.00000 -0.00001 0.00009 0.00008 3.13984 D139 0.00238 0.00000 -0.00003 0.00010 0.00007 0.00246 D140 0.01460 0.00000 -0.00001 -0.00001 -0.00002 0.01458 D141 -3.12812 0.00000 -0.00008 0.00005 -0.00002 -3.12814 D142 -3.13121 -0.00000 0.00001 -0.00002 -0.00002 -3.13122 D143 0.00926 0.00000 -0.00006 0.00004 -0.00002 0.00924 D144 -0.01585 0.00000 0.00006 -0.00010 -0.00005 -0.01590 D145 3.14000 0.00000 0.00004 -0.00007 -0.00003 3.13997 D146 3.12686 0.00000 0.00012 -0.00017 -0.00004 3.12682 D147 -0.00047 0.00000 0.00011 -0.00013 -0.00002 -0.00050 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007825 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-1.009910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933699 -0.007405 2.059374 2 6 0 -4.017767 -1.091481 1.947794 3 1 0 -4.828863 -0.877690 2.647488 4 1 0 -4.431589 -1.128099 0.940694 5 1 0 -3.607439 -2.073388 2.194431 6 6 0 -3.519384 1.378360 1.751843 7 1 0 -2.750293 2.148310 1.840061 8 1 0 -3.932983 1.414559 0.745179 9 1 0 -4.315540 1.606200 2.464020 10 6 0 -2.340656 -0.013656 3.474163 11 1 0 -1.562836 0.746700 3.576689 12 1 0 -3.122143 0.198447 4.205097 13 1 0 -1.907413 -0.987665 3.715083 14 7 0 -1.806956 -0.306940 1.139966 15 6 0 -1.860837 -0.375664 -0.198044 16 6 0 -0.546308 -0.750626 -0.936081 17 6 0 -0.317558 -2.260476 -1.043877 18 6 0 -1.177477 -3.195165 -0.470202 19 6 0 -0.964205 -4.560662 -0.646932 20 6 0 0.112915 -5.011463 -1.401043 21 6 0 0.973103 -4.085005 -1.985544 22 6 0 0.754706 -2.723495 -1.812194 23 1 0 1.427467 -2.016268 -2.282778 24 1 0 1.811992 -4.421970 -2.582917 25 1 0 0.280309 -6.073299 -1.535865 26 1 0 -1.642528 -5.270405 -0.188417 27 1 0 -2.019712 -2.869248 0.125753 28 7 0 0.677285 -0.010788 -0.533072 29 6 0 1.081068 1.089062 -1.432584 30 6 0 0.076571 2.221494 -1.518658 31 6 0 -0.229626 2.993198 -0.394669 32 6 0 -1.113519 4.061304 -0.489918 33 6 0 -1.703008 4.375650 -1.713180 34 6 0 -1.402595 3.615251 -2.837832 35 6 0 -0.517513 2.543919 -2.738387 36 1 0 -0.284750 1.956501 -3.619871 37 1 0 -1.856687 3.851939 -3.792685 38 1 0 -2.391676 5.208836 -1.786689 39 1 0 -1.341090 4.652219 0.389310 40 1 0 0.225928 2.759403 0.560942 41 1 0 2.028684 1.479532 -1.073835 42 1 0 1.254837 0.680524 -2.430467 43 6 0 1.360410 -0.348924 0.593025 44 6 0 2.745042 0.188682 0.820393 45 6 0 3.020275 0.833417 2.028219 46 6 0 4.310710 1.263905 2.313545 47 6 0 5.342113 1.026752 1.408233 48 6 0 5.077074 0.364039 0.213294 49 6 0 3.781759 -0.045868 -0.085434 50 1 0 3.583378 -0.559722 -1.018149 51 1 0 5.878021 0.166094 -0.488560 52 1 0 6.349597 1.353891 1.635155 53 1 0 4.512680 1.777854 3.245463 54 1 0 2.221030 0.998142 2.740244 55 8 0 0.877864 -1.113365 1.438814 56 1 0 -0.748045 -0.401088 -1.948162 57 8 0 -2.871588 -0.187746 -0.877366 58 1 0 -0.922415 -0.598197 1.551125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558975 0.1450601 0.1099161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8967007575 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000224 -0.000235 -0.000509 Ang= 0.07 deg. 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. Inv3: Mode=1 IEnd= 47592867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3342 1640. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-13 for 3189 3134. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975485 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014580 0.000001832 -0.000004019 2 6 0.000000839 0.000006397 0.000006867 3 1 0.000002110 0.000000158 -0.000002046 4 1 0.000002666 -0.000003905 -0.000003574 5 1 -0.000000397 0.000003588 -0.000001135 6 6 -0.000000132 0.000000284 -0.000004359 7 1 0.000004101 0.000002483 0.000001668 8 1 -0.000003144 0.000001505 0.000000194 9 1 -0.000002442 -0.000000280 -0.000001302 10 6 -0.000007383 0.000005354 0.000000531 11 1 0.000000002 -0.000001399 0.000000632 12 1 -0.000000424 0.000001204 -0.000001360 13 1 0.000000543 -0.000000273 -0.000000430 14 7 -0.000007195 -0.000020019 0.000007683 15 6 0.000007999 0.000024126 -0.000001769 16 6 -0.000000083 0.000008634 0.000019992 17 6 0.000017625 -0.000009561 0.000010610 18 6 0.000002842 0.000010368 -0.000003693 19 6 -0.000008582 0.000000052 -0.000002326 20 6 0.000013267 -0.000001468 0.000008539 21 6 0.000003936 0.000013265 -0.000012890 22 6 -0.000030253 -0.000019116 0.000010775 23 1 0.000003488 0.000011235 0.000006618 24 1 -0.000000621 -0.000002571 0.000005973 25 1 -0.000000228 0.000000260 0.000001527 26 1 0.000001715 0.000000537 -0.000000181 27 1 -0.000000417 0.000002693 0.000002122 28 7 -0.000005524 0.000015223 -0.000021023 29 6 -0.000000344 0.000009245 0.000010589 30 6 0.000005092 0.000002367 -0.000006848 31 6 -0.000016429 -0.000018281 -0.000001024 32 6 0.000000853 0.000022752 0.000010479 33 6 0.000016619 -0.000012405 -0.000009694 34 6 -0.000015345 -0.000016506 0.000003219 35 6 0.000004153 0.000016635 0.000004012 36 1 -0.000003400 0.000006264 -0.000008233 37 1 0.000000293 0.000001239 -0.000002732 38 1 -0.000004573 0.000001430 0.000000957 39 1 -0.000002506 -0.000003240 -0.000004739 40 1 0.000000332 0.000005544 -0.000006075 41 1 -0.000001980 -0.000000821 0.000005841 42 1 -0.000008197 -0.000002007 -0.000001390 43 6 0.000007181 -0.000037972 0.000021146 44 6 -0.000002505 -0.000000097 -0.000010133 45 6 0.000000399 -0.000004069 -0.000009703 46 6 0.000006047 -0.000002000 0.000012219 47 6 -0.000012581 0.000003450 0.000001785 48 6 0.000006663 -0.000003574 -0.000008508 49 6 0.000004456 0.000000667 0.000011049 50 1 0.000001715 -0.000011321 -0.000008126 51 1 -0.000001242 -0.000000369 0.000002658 52 1 0.000001556 -0.000001979 0.000000626 53 1 -0.000004505 -0.000001980 -0.000002088 54 1 -0.000001952 0.000000060 0.000004346 55 8 -0.000001321 0.000005878 -0.000021697 56 1 -0.000000048 -0.000001619 -0.000000119 57 8 0.000006456 -0.000015393 -0.000007603 58 1 0.000006228 0.000007495 -0.000003842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037972 RMS 0.000008674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046064 RMS 0.000007350 Search for a local minimum. Step number 66 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 65 66 DE= 3.41D-07 DEPred=-1.01D-07 R=-3.37D+00 Trust test=-3.37D+00 RLast= 6.17D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 0 ITU= 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 1 ITU= 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 -1 ITU= 1 0 0 0 0 0 Eigenvalues --- 0.00105 0.00221 0.00319 0.00350 0.00373 Eigenvalues --- 0.00391 0.00414 0.00809 0.01005 0.01379 Eigenvalues --- 0.01501 0.01567 0.01836 0.01912 0.01953 Eigenvalues --- 0.02109 0.02217 0.02242 0.02253 0.02261 Eigenvalues --- 0.02283 0.02287 0.02290 0.02295 0.02298 Eigenvalues --- 0.02300 0.02301 0.02304 0.02305 0.02308 Eigenvalues --- 0.02310 0.02311 0.02312 0.02321 0.02349 Eigenvalues --- 0.02351 0.02378 0.02455 0.02737 0.03497 Eigenvalues --- 0.03819 0.04662 0.04878 0.05431 0.05491 Eigenvalues --- 0.05535 0.05652 0.05676 0.05680 0.05729 Eigenvalues --- 0.05809 0.06092 0.06268 0.06404 0.06855 Eigenvalues --- 0.07253 0.07757 0.10240 0.14403 0.15034 Eigenvalues --- 0.15464 0.15604 0.15705 0.15804 0.15883 Eigenvalues --- 0.15920 0.15948 0.15977 0.15987 0.15995 Eigenvalues --- 0.15995 0.15999 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16010 0.16015 0.16030 0.16036 Eigenvalues --- 0.16043 0.16127 0.16168 0.16259 0.16384 Eigenvalues --- 0.16546 0.19902 0.20717 0.21801 0.21989 Eigenvalues --- 0.22005 0.22026 0.22107 0.22246 0.22427 Eigenvalues --- 0.23070 0.23363 0.23684 0.23877 0.24948 Eigenvalues --- 0.25170 0.25533 0.27467 0.27581 0.28095 Eigenvalues --- 0.29292 0.29557 0.30107 0.30294 0.31590 Eigenvalues --- 0.31656 0.33108 0.33759 0.33864 0.34329 Eigenvalues --- 0.34803 0.34975 0.35050 0.35077 0.35100 Eigenvalues --- 0.35184 0.35188 0.35216 0.35411 0.35523 Eigenvalues --- 0.35775 0.35922 0.35958 0.35964 0.35974 Eigenvalues --- 0.35985 0.36002 0.36005 0.36009 0.36014 Eigenvalues --- 0.36030 0.36055 0.36119 0.36330 0.36464 Eigenvalues --- 0.36732 0.39200 0.41997 0.42712 0.43128 Eigenvalues --- 0.43576 0.43589 0.43722 0.44096 0.44665 Eigenvalues --- 0.45085 0.46365 0.47637 0.47936 0.48062 Eigenvalues --- 0.48161 0.48285 0.48479 0.48490 0.48642 Eigenvalues --- 0.48700 0.50109 0.53145 0.57485 0.59876 Eigenvalues --- 0.74574 0.91740 0.94507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.21094763D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.80317 -1.02762 0.26652 -0.00467 -0.03740 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199073 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90482 0.00000 -0.00002 0.00000 -0.00002 2.90480 R2 2.90179 -0.00000 0.00002 0.00000 0.00002 2.90182 R3 2.89897 -0.00001 0.00002 -0.00006 -0.00003 2.89894 R4 2.80583 0.00000 -0.00001 0.00005 0.00004 2.80587 R5 2.06418 0.00000 -0.00000 0.00001 0.00000 2.06418 R6 2.05871 -0.00001 0.00002 -0.00003 -0.00001 2.05870 R7 2.06434 -0.00000 0.00001 -0.00000 0.00000 2.06434 R8 2.06327 -0.00000 0.00001 -0.00001 0.00000 2.06327 R9 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R10 2.06402 -0.00000 -0.00000 0.00001 0.00000 2.06402 R11 2.06461 -0.00000 0.00001 -0.00001 0.00000 2.06462 R12 2.06143 -0.00000 -0.00000 0.00000 0.00000 2.06143 R13 2.06529 0.00000 0.00000 -0.00000 0.00000 2.06529 R14 2.53385 0.00000 -0.00001 0.00002 0.00001 2.53386 R15 1.92371 -0.00000 -0.00002 -0.00000 -0.00002 1.92369 R16 2.93564 0.00001 -0.00004 0.00006 0.00002 2.93566 R17 2.32859 -0.00002 0.00001 -0.00001 -0.00001 2.32858 R18 2.89294 0.00001 -0.00005 0.00002 -0.00003 2.89291 R19 2.80735 0.00003 -0.00004 0.00009 0.00005 2.80740 R20 2.05901 -0.00000 -0.00002 -0.00001 -0.00002 2.05899 R21 2.63358 -0.00001 0.00001 -0.00000 0.00001 2.63359 R22 2.64187 0.00001 -0.00002 0.00003 0.00001 2.64188 R23 2.63297 0.00000 -0.00001 -0.00001 -0.00001 2.63295 R24 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R25 2.62671 -0.00001 0.00002 -0.00001 0.00001 2.62673 R26 2.04762 -0.00000 0.00000 -0.00000 0.00000 2.04762 R27 2.63201 0.00000 -0.00001 0.00000 -0.00001 2.63200 R28 2.04727 0.00000 -0.00000 0.00000 0.00000 2.04728 R29 2.62628 -0.00001 0.00003 -0.00002 0.00001 2.62629 R30 2.04766 -0.00000 -0.00000 -0.00000 -0.00000 2.04766 R31 2.04774 0.00000 0.00002 -0.00001 0.00000 2.04774 R32 2.79132 0.00001 -0.00011 0.00006 -0.00005 2.79127 R33 2.56967 0.00005 -0.00005 0.00008 0.00003 2.56970 R34 2.86518 0.00000 0.00006 -0.00002 0.00003 2.86521 R35 2.05202 -0.00001 -0.00002 0.00002 0.00001 2.05203 R36 2.06393 0.00001 0.00003 -0.00001 0.00002 2.06395 R37 2.64064 -0.00001 -0.00004 -0.00001 -0.00004 2.64060 R38 2.63523 0.00001 0.00004 -0.00001 0.00003 2.63526 R39 2.62610 0.00001 0.00001 0.00002 0.00003 2.62613 R40 2.04875 -0.00000 0.00002 -0.00002 0.00000 2.04875 R41 2.63390 -0.00001 -0.00001 -0.00002 -0.00003 2.63387 R42 2.04755 -0.00000 0.00001 -0.00000 0.00000 2.04756 R43 2.62753 0.00001 0.00001 0.00002 0.00003 2.62756 R44 2.04743 -0.00000 0.00000 -0.00000 0.00000 2.04743 R45 2.63277 -0.00001 -0.00001 -0.00002 -0.00003 2.63274 R46 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R47 2.04951 0.00000 0.00000 0.00001 0.00001 2.04952 R48 2.83958 0.00001 0.00006 0.00000 0.00006 2.83964 R49 2.33943 -0.00002 -0.00002 -0.00000 -0.00002 2.33941 R50 2.63905 0.00000 0.00004 -0.00000 0.00004 2.63909 R51 2.63907 -0.00000 -0.00002 -0.00002 -0.00003 2.63904 R52 2.62662 -0.00001 -0.00000 -0.00002 -0.00002 2.62660 R53 2.04659 0.00000 -0.00001 0.00001 -0.00000 2.04659 R54 2.63183 0.00000 0.00001 0.00001 0.00001 2.63184 R55 2.04702 -0.00000 0.00001 -0.00000 0.00000 2.04703 R56 2.63026 -0.00001 -0.00001 -0.00001 -0.00002 2.63024 R57 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62876 0.00001 0.00002 0.00001 0.00003 2.62879 R59 2.04693 -0.00000 0.00000 -0.00000 0.00000 2.04693 R60 2.04698 -0.00001 0.00000 -0.00003 -0.00003 2.04696 A1 1.93149 -0.00000 -0.00002 -0.00001 -0.00003 1.93145 A2 1.91421 0.00000 0.00009 -0.00006 0.00003 1.91424 A3 1.92619 0.00000 -0.00001 0.00002 0.00001 1.92620 A4 1.91328 0.00001 0.00000 0.00001 0.00001 1.91329 A5 1.92568 0.00000 -0.00005 0.00005 -0.00001 1.92568 A6 1.85135 -0.00000 -0.00000 -0.00001 -0.00002 1.85134 A7 1.91680 -0.00000 -0.00001 0.00001 -0.00000 1.91680 A8 1.93767 0.00000 -0.00003 0.00001 -0.00003 1.93764 A9 1.93117 -0.00000 0.00005 -0.00004 0.00001 1.93118 A10 1.89302 0.00000 -0.00000 0.00003 0.00003 1.89305 A11 1.88622 0.00000 -0.00002 0.00001 -0.00001 1.88621 A12 1.89777 -0.00000 0.00001 -0.00002 -0.00001 1.89777 A13 1.93002 0.00001 0.00002 0.00001 0.00003 1.93005 A14 1.93908 -0.00000 0.00002 -0.00005 -0.00003 1.93905 A15 1.91313 -0.00000 -0.00004 0.00003 -0.00000 1.91313 A16 1.89526 -0.00000 -0.00002 0.00001 -0.00000 1.89526 A17 1.88985 -0.00000 0.00001 -0.00001 0.00001 1.88986 A18 1.89546 0.00000 0.00001 -0.00000 0.00000 1.89546 A19 1.93792 0.00000 0.00002 -0.00002 0.00000 1.93792 A20 1.91794 -0.00000 -0.00000 0.00001 0.00001 1.91796 A21 1.93926 -0.00000 0.00002 -0.00002 -0.00000 1.93925 A22 1.88791 -0.00000 -0.00001 0.00000 -0.00001 1.88790 A23 1.89371 -0.00000 -0.00001 0.00000 -0.00001 1.89370 A24 1.88553 0.00000 -0.00001 0.00002 0.00001 1.88554 A25 2.21149 -0.00001 -0.00003 0.00003 -0.00000 2.21149 A26 2.05669 0.00000 -0.00001 0.00000 -0.00000 2.05669 A27 2.00787 0.00001 0.00005 0.00002 0.00007 2.00794 A28 2.04030 0.00001 0.00002 0.00004 0.00007 2.04037 A29 2.18373 -0.00001 -0.00003 -0.00003 -0.00006 2.18367 A30 2.05894 0.00001 0.00001 -0.00002 -0.00001 2.05893 A31 1.98008 -0.00001 0.00013 -0.00001 0.00012 1.98019 A32 2.03518 -0.00001 -0.00007 -0.00009 -0.00016 2.03502 A33 1.77950 0.00001 -0.00008 0.00001 -0.00007 1.77943 A34 1.96839 0.00002 0.00000 0.00016 0.00016 1.96855 A35 1.85319 -0.00001 -0.00005 -0.00003 -0.00008 1.85311 A36 1.81803 -0.00000 0.00004 -0.00006 -0.00001 1.81802 A37 2.14158 -0.00000 0.00017 -0.00008 0.00009 2.14167 A38 2.07140 0.00000 -0.00018 0.00009 -0.00009 2.07130 A39 2.06844 -0.00000 0.00002 -0.00002 0.00000 2.06844 A40 2.10672 -0.00000 -0.00001 0.00000 -0.00001 2.10671 A41 2.10018 0.00000 -0.00001 -0.00001 -0.00003 2.10016 A42 2.07626 0.00000 0.00002 0.00001 0.00004 2.07630 A43 2.10050 0.00000 -0.00000 0.00001 0.00000 2.10050 A44 2.08569 -0.00000 0.00001 0.00000 0.00001 2.08570 A45 2.09699 -0.00000 -0.00000 -0.00001 -0.00001 2.09698 A46 2.08349 0.00000 0.00001 0.00000 0.00001 2.08351 A47 2.10032 0.00000 -0.00003 0.00001 -0.00002 2.10029 A48 2.09937 -0.00000 0.00002 -0.00001 0.00001 2.09938 A49 2.09700 -0.00001 -0.00001 -0.00001 -0.00002 2.09698 A50 2.09744 -0.00000 0.00004 -0.00002 0.00001 2.09746 A51 2.08872 0.00001 -0.00003 0.00003 0.00001 2.08873 A52 2.11011 0.00000 -0.00001 0.00002 0.00001 2.11012 A53 2.09289 -0.00001 -0.00002 -0.00001 -0.00003 2.09285 A54 2.08019 0.00001 0.00003 -0.00001 0.00002 2.08022 A55 2.01614 -0.00001 -0.00004 -0.00008 -0.00011 2.01603 A56 2.11132 -0.00001 -0.00003 0.00003 0.00000 2.11133 A57 2.15572 0.00002 0.00007 0.00004 0.00011 2.15583 A58 1.99281 0.00000 0.00001 -0.00000 0.00000 1.99282 A59 1.88085 -0.00001 0.00004 -0.00001 0.00003 1.88088 A60 1.89796 0.00000 0.00003 0.00004 0.00007 1.89804 A61 1.90534 0.00000 -0.00001 0.00005 0.00004 1.90538 A62 1.91019 -0.00000 -0.00003 -0.00010 -0.00013 1.91006 A63 1.87288 -0.00000 -0.00004 0.00003 -0.00001 1.87287 A64 2.10829 -0.00001 0.00005 -0.00003 0.00002 2.10831 A65 2.09970 0.00001 -0.00006 0.00002 -0.00003 2.09967 A66 2.07432 0.00000 0.00000 0.00001 0.00001 2.07433 A67 2.10448 -0.00000 0.00001 -0.00001 0.00000 2.10448 A68 2.09189 0.00000 0.00002 -0.00000 0.00001 2.09190 A69 2.08682 -0.00000 -0.00003 0.00001 -0.00002 2.08680 A70 2.09729 -0.00000 -0.00000 -0.00000 -0.00000 2.09728 A71 2.09110 -0.00000 -0.00001 -0.00002 -0.00002 2.09107 A72 2.09479 0.00000 0.00001 0.00002 0.00003 2.09482 A73 2.08882 -0.00000 0.00000 -0.00001 -0.00001 2.08882 A74 2.09649 0.00000 -0.00003 0.00003 0.00000 2.09649 A75 2.09787 -0.00000 0.00003 -0.00002 0.00000 2.09788 A76 2.09446 0.00000 0.00000 0.00001 0.00002 2.09448 A77 2.09763 -0.00000 -0.00000 -0.00001 -0.00002 2.09762 A78 2.09109 -0.00000 0.00000 -0.00000 -0.00000 2.09109 A79 2.10700 -0.00000 -0.00001 -0.00001 -0.00002 2.10697 A80 2.08776 0.00001 0.00002 0.00001 0.00002 2.08778 A81 2.08843 -0.00000 -0.00000 0.00000 -0.00000 2.08842 A82 2.09353 0.00003 0.00009 0.00003 0.00012 2.09366 A83 2.12176 0.00000 -0.00010 0.00007 -0.00003 2.12173 A84 2.06772 -0.00003 0.00002 -0.00010 -0.00008 2.06764 A85 2.06877 -0.00003 -0.00017 -0.00010 -0.00027 2.06851 A86 2.12447 0.00003 0.00017 0.00011 0.00028 2.12475 A87 2.08543 -0.00000 -0.00000 -0.00001 -0.00002 2.08541 A88 2.09844 0.00001 0.00001 0.00002 0.00002 2.09847 A89 2.08678 -0.00001 0.00001 -0.00003 -0.00002 2.08676 A90 2.09796 0.00000 -0.00002 0.00002 0.00000 2.09796 A91 2.09599 -0.00000 -0.00001 -0.00000 -0.00001 2.09598 A92 2.09053 0.00000 -0.00001 0.00002 0.00001 2.09054 A93 2.09664 -0.00000 0.00002 -0.00002 -0.00000 2.09664 A94 2.09223 -0.00000 -0.00000 -0.00001 -0.00001 2.09222 A95 2.09573 -0.00000 0.00001 -0.00001 0.00000 2.09573 A96 2.09522 0.00000 -0.00001 0.00002 0.00001 2.09522 A97 2.09667 0.00000 0.00002 0.00001 0.00002 2.09669 A98 2.09726 0.00000 -0.00000 0.00001 0.00000 2.09727 A99 2.08925 -0.00000 -0.00001 -0.00001 -0.00003 2.08922 A100 2.09724 -0.00000 -0.00001 0.00000 -0.00001 2.09724 A101 2.09696 0.00001 0.00006 0.00002 0.00008 2.09704 A102 2.08889 -0.00001 -0.00005 -0.00002 -0.00007 2.08882 D1 -1.03251 -0.00000 -0.00001 -0.00013 -0.00014 -1.03264 D2 1.06091 -0.00000 -0.00004 -0.00007 -0.00012 1.06080 D3 -3.11338 -0.00000 -0.00002 -0.00012 -0.00013 -3.11352 D4 1.08053 0.00000 0.00004 -0.00016 -0.00012 1.08041 D5 -3.10924 0.00000 0.00001 -0.00011 -0.00010 -3.10934 D6 -1.00035 0.00000 0.00003 -0.00015 -0.00012 -1.00046 D7 3.11404 -0.00000 0.00008 -0.00019 -0.00011 3.11392 D8 -1.07573 -0.00000 0.00005 -0.00014 -0.00009 -1.07582 D9 1.03316 -0.00000 0.00008 -0.00019 -0.00011 1.03305 D10 3.13292 -0.00000 0.00017 -0.00026 -0.00010 3.13282 D11 -1.04438 0.00000 0.00016 -0.00027 -0.00010 -1.04448 D12 1.05058 -0.00000 0.00016 -0.00028 -0.00012 1.05046 D13 1.01933 -0.00000 0.00006 -0.00019 -0.00013 1.01920 D14 3.12522 0.00000 0.00006 -0.00019 -0.00013 3.12509 D15 -1.06300 -0.00000 0.00006 -0.00021 -0.00015 -1.06315 D16 -1.01333 -0.00000 0.00010 -0.00021 -0.00011 -1.01344 D17 1.09255 0.00000 0.00010 -0.00021 -0.00012 1.09244 D18 -3.09567 -0.00000 0.00009 -0.00023 -0.00013 -3.09580 D19 3.13672 -0.00000 0.00016 -0.00017 -0.00001 3.13670 D20 -1.05851 0.00000 0.00015 -0.00017 -0.00002 -1.05853 D21 1.02734 -0.00000 0.00015 -0.00015 -0.00000 1.02733 D22 -1.02248 -0.00000 0.00019 -0.00021 -0.00003 -1.02251 D23 1.06548 -0.00000 0.00018 -0.00021 -0.00003 1.06545 D24 -3.13186 -0.00000 0.00018 -0.00019 -0.00002 -3.13188 D25 1.05657 0.00000 0.00012 -0.00016 -0.00004 1.05654 D26 -3.13865 0.00000 0.00012 -0.00016 -0.00004 -3.13869 D27 -1.05281 0.00000 0.00011 -0.00014 -0.00003 -1.05283 D28 1.09403 -0.00000 -0.00033 0.00010 -0.00023 1.09380 D29 -1.91256 -0.00000 -0.00038 -0.00043 -0.00080 -1.91336 D30 -1.04602 0.00000 -0.00026 0.00007 -0.00019 -1.04621 D31 2.23058 0.00000 -0.00030 -0.00046 -0.00076 2.22982 D32 -3.11690 -0.00000 -0.00023 0.00004 -0.00019 -3.11709 D33 0.15970 -0.00000 -0.00028 -0.00049 -0.00077 0.15894 D34 -3.10946 0.00001 -0.00029 -0.00010 -0.00039 -3.10986 D35 0.00930 0.00000 -0.00024 -0.00011 -0.00035 0.00894 D36 -0.09962 0.00001 -0.00025 0.00041 0.00017 -0.09946 D37 3.01914 0.00000 -0.00020 0.00040 0.00020 3.01934 D38 1.49097 0.00000 0.00016 -0.00026 -0.00010 1.49087 D39 -0.84040 -0.00001 0.00009 -0.00040 -0.00031 -0.84071 D40 -2.80734 -0.00001 0.00011 -0.00030 -0.00018 -2.80753 D41 -1.62948 0.00001 0.00012 -0.00025 -0.00014 -1.62961 D42 2.32234 -0.00000 0.00004 -0.00039 -0.00035 2.32199 D43 0.35540 0.00000 0.00007 -0.00028 -0.00022 0.35518 D44 -0.05497 -0.00000 -0.00167 -0.00001 -0.00168 -0.05664 D45 3.02170 -0.00001 -0.00147 -0.00022 -0.00169 3.02001 D46 2.30769 -0.00001 -0.00164 0.00001 -0.00162 2.30607 D47 -0.89883 -0.00001 -0.00143 -0.00020 -0.00163 -0.90047 D48 -1.99512 -0.00000 -0.00161 0.00001 -0.00160 -1.99672 D49 1.08154 -0.00001 -0.00140 -0.00021 -0.00161 1.07993 D50 -1.75523 -0.00001 -0.00043 0.00001 -0.00041 -1.75564 D51 1.38876 -0.00002 -0.00010 -0.00010 -0.00019 1.38857 D52 2.19137 -0.00000 -0.00056 -0.00005 -0.00060 2.19077 D53 -0.94782 -0.00001 -0.00023 -0.00016 -0.00039 -0.94821 D54 0.18966 -0.00001 -0.00053 -0.00006 -0.00058 0.18908 D55 -2.94954 -0.00001 -0.00020 -0.00017 -0.00037 -2.94990 D56 3.08873 -0.00000 0.00016 -0.00012 0.00004 3.08877 D57 -0.05930 -0.00000 0.00003 -0.00007 -0.00004 -0.05934 D58 0.01196 0.00000 -0.00004 0.00009 0.00005 0.01201 D59 -3.13607 0.00000 -0.00017 0.00014 -0.00003 -3.13609 D60 -3.09613 0.00000 -0.00018 0.00009 -0.00008 -3.09622 D61 0.04390 -0.00000 -0.00022 0.00000 -0.00022 0.04368 D62 -0.01671 -0.00000 0.00003 -0.00012 -0.00009 -0.01681 D63 3.12332 -0.00001 -0.00001 -0.00021 -0.00022 3.12309 D64 -0.00039 -0.00000 0.00001 0.00000 0.00002 -0.00037 D65 3.13689 -0.00000 0.00003 -0.00001 0.00002 3.13691 D66 -3.13563 -0.00000 0.00014 -0.00004 0.00010 -3.13553 D67 0.00164 -0.00000 0.00015 -0.00005 0.00010 0.00174 D68 -0.00671 -0.00000 0.00002 -0.00007 -0.00005 -0.00676 D69 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D70 3.13923 -0.00000 0.00001 -0.00006 -0.00005 3.13918 D71 0.00111 0.00000 -0.00001 0.00001 0.00000 0.00111 D72 0.00201 0.00000 -0.00003 0.00005 0.00001 0.00202 D73 -3.13261 0.00000 -0.00004 0.00010 0.00007 -3.13254 D74 3.14013 -0.00000 -0.00001 -0.00003 -0.00004 3.14009 D75 0.00551 0.00000 -0.00002 0.00003 0.00001 0.00553 D76 0.00987 0.00000 0.00001 0.00005 0.00006 0.00993 D77 -3.13017 0.00000 0.00005 0.00014 0.00019 -3.12998 D78 -3.13866 -0.00000 0.00001 -0.00001 0.00000 -3.13866 D79 0.00448 0.00000 0.00005 0.00008 0.00013 0.00462 D80 1.11071 -0.00001 -0.00036 0.00016 -0.00020 1.11051 D81 -3.05273 -0.00000 -0.00034 0.00021 -0.00013 -3.05286 D82 -1.02786 -0.00001 -0.00035 0.00026 -0.00009 -1.02794 D83 -2.03335 0.00000 -0.00070 0.00027 -0.00043 -2.03378 D84 0.08639 0.00000 -0.00068 0.00033 -0.00035 0.08604 D85 2.11127 -0.00000 -0.00069 0.00037 -0.00031 2.11096 D86 2.89955 0.00003 0.00087 0.00035 0.00123 2.90078 D87 -0.22203 0.00001 0.00052 0.00017 0.00069 -0.22134 D88 -0.23945 0.00002 0.00123 0.00023 0.00146 -0.23798 D89 2.92216 -0.00000 0.00088 0.00005 0.00092 2.92308 D90 1.11031 -0.00000 -0.00012 -0.00020 -0.00031 1.10999 D91 -2.07669 -0.00000 -0.00024 -0.00011 -0.00035 -2.07704 D92 -0.99586 -0.00000 -0.00016 -0.00022 -0.00038 -0.99625 D93 2.10032 -0.00000 -0.00028 -0.00013 -0.00042 2.09991 D94 -3.04100 -0.00000 -0.00009 -0.00022 -0.00032 -3.04132 D95 0.05518 -0.00000 -0.00021 -0.00014 -0.00035 0.05483 D96 3.09973 0.00001 -0.00011 0.00009 -0.00001 3.09971 D97 -0.04058 0.00001 -0.00003 0.00001 -0.00002 -0.04060 D98 0.00289 0.00000 0.00001 0.00000 0.00002 0.00291 D99 -3.13742 0.00000 0.00009 -0.00007 0.00002 -3.13740 D100 -3.09833 -0.00001 0.00018 -0.00012 0.00006 -3.09827 D101 0.03899 -0.00001 0.00013 -0.00012 0.00001 0.03901 D102 -0.00127 -0.00000 0.00006 -0.00004 0.00002 -0.00124 D103 3.13605 -0.00001 0.00001 -0.00003 -0.00002 3.13604 D104 -0.00236 -0.00000 -0.00012 0.00008 -0.00004 -0.00240 D105 -3.14020 0.00000 -0.00010 0.00003 -0.00007 -3.14027 D106 3.13796 -0.00000 -0.00019 0.00015 -0.00004 3.13792 D107 0.00012 -0.00000 -0.00017 0.00010 -0.00007 0.00005 D108 0.00016 -0.00000 0.00014 -0.00012 0.00002 0.00017 D109 -3.14110 -0.00000 0.00005 -0.00009 -0.00004 -3.14114 D110 3.13799 -0.00000 0.00012 -0.00007 0.00005 3.13804 D111 -0.00327 -0.00000 0.00003 -0.00004 -0.00001 -0.00328 D112 0.00146 0.00000 -0.00007 0.00009 0.00002 0.00148 D113 3.14084 0.00000 -0.00003 0.00004 0.00001 3.14085 D114 -3.14047 -0.00000 0.00002 0.00006 0.00008 -3.14039 D115 -0.00108 0.00000 0.00006 0.00000 0.00006 -0.00102 D116 -0.00090 0.00000 -0.00004 -0.00001 -0.00004 -0.00094 D117 -3.13822 0.00000 0.00001 -0.00002 -0.00000 -3.13822 D118 -3.14029 0.00000 -0.00007 0.00004 -0.00003 -3.14032 D119 0.00557 0.00000 -0.00003 0.00004 0.00001 0.00559 D120 2.22292 -0.00001 -0.00070 -0.00010 -0.00080 2.22212 D121 -1.02121 -0.00001 -0.00073 -0.00008 -0.00081 -1.02201 D122 -0.93807 0.00001 -0.00036 0.00007 -0.00028 -0.93835 D123 2.10099 0.00001 -0.00038 0.00010 -0.00028 2.10070 D124 3.06553 0.00000 0.00002 0.00004 0.00006 3.06559 D125 -0.07880 0.00000 -0.00002 0.00008 0.00007 -0.07873 D126 0.02412 0.00000 0.00003 0.00001 0.00004 0.02417 D127 -3.12020 0.00000 -0.00000 0.00005 0.00005 -3.12015 D128 -3.04152 -0.00000 -0.00002 -0.00002 -0.00004 -3.04156 D129 0.08573 -0.00000 -0.00001 -0.00008 -0.00009 0.08564 D130 -0.00342 -0.00000 -0.00006 0.00000 -0.00006 -0.00348 D131 3.12383 -0.00000 -0.00005 -0.00006 -0.00011 3.12373 D132 -0.02554 0.00000 -0.00001 0.00001 -0.00000 -0.02554 D133 3.12390 0.00000 -0.00005 0.00005 -0.00000 3.12390 D134 3.11880 0.00000 0.00002 -0.00004 -0.00001 3.11879 D135 -0.01495 0.00000 -0.00001 0.00000 -0.00001 -0.01496 D136 0.00612 -0.00000 0.00001 -0.00004 -0.00003 0.00609 D137 -3.13126 -0.00000 0.00004 -0.00002 0.00002 -3.13125 D138 3.13984 -0.00000 0.00005 -0.00007 -0.00003 3.13981 D139 0.00246 0.00000 0.00008 -0.00006 0.00002 0.00247 D140 0.01458 0.00000 -0.00004 0.00005 0.00001 0.01459 D141 -3.12814 0.00000 0.00004 0.00000 0.00004 -3.12810 D142 -3.13122 -0.00000 -0.00006 0.00003 -0.00003 -3.13125 D143 0.00924 0.00000 0.00001 -0.00001 -0.00000 0.00924 D144 -0.01590 0.00000 0.00006 -0.00003 0.00003 -0.01587 D145 3.13997 0.00000 0.00005 0.00003 0.00008 3.14005 D146 3.12682 0.00000 -0.00001 0.00001 0.00000 3.12682 D147 -0.00050 0.00000 -0.00002 0.00007 0.00005 -0.00045 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008774 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-1.060187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932245 0.001329 2.060986 2 6 0 -4.020360 -1.078691 1.949575 3 1 0 -4.830333 -0.862123 2.649717 4 1 0 -4.434750 -1.113452 0.942647 5 1 0 -3.613562 -2.062192 2.195712 6 6 0 -3.512955 1.389313 1.753962 7 1 0 -2.741051 2.156448 1.842140 8 1 0 -3.926697 1.427244 0.747418 9 1 0 -4.308085 1.619873 2.466413 10 6 0 -2.338662 -0.007406 3.475517 11 1 0 -1.557984 0.750041 3.577882 12 1 0 -3.119051 0.207449 4.206822 13 1 0 -1.908928 -0.983062 3.716061 14 7 0 -1.806953 -0.302154 1.141064 15 6 0 -1.861655 -0.370596 -0.196933 16 6 0 -0.548695 -0.749653 -0.935690 17 6 0 -0.324566 -2.260164 -1.043713 18 6 0 -1.185858 -3.192352 -0.468025 19 6 0 -0.976794 -4.558460 -0.645012 20 6 0 0.097433 -5.012390 -1.401379 21 6 0 0.958928 -4.088448 -1.987928 22 6 0 0.744690 -2.726304 -1.814343 23 1 0 1.418268 -2.021006 -2.286653 24 1 0 1.795541 -4.427850 -2.587110 25 1 0 0.261537 -6.074716 -1.536392 26 1 0 -1.656109 -5.266242 -0.184938 27 1 0 -2.025829 -2.863956 0.129765 28 7 0 0.677265 -0.013310 -0.533367 29 6 0 1.083980 1.084834 -1.433601 30 6 0 0.082674 2.220076 -1.520152 31 6 0 -0.221392 2.993079 -0.396506 32 6 0 -1.102263 4.063658 -0.492226 33 6 0 -1.690751 4.379206 -1.715641 34 6 0 -1.392404 3.617512 -2.839986 35 6 0 -0.510413 2.543699 -2.740069 36 1 0 -0.279261 1.955287 -3.621320 37 1 0 -1.845744 3.855137 -3.794963 38 1 0 -2.377082 5.214286 -1.789516 39 1 0 -1.328240 4.655509 0.386786 40 1 0 0.233441 2.758387 0.559230 41 1 0 2.032815 1.472798 -1.075343 42 1 0 1.256294 0.675300 -2.431338 43 6 0 1.359832 -0.353134 0.592579 44 6 0 2.745567 0.181626 0.820164 45 6 0 3.021463 0.826182 2.027958 46 6 0 4.312579 1.254223 2.313836 47 6 0 5.343987 1.014781 1.409122 48 6 0 5.078260 0.352217 0.214269 49 6 0 3.782290 -0.055261 -0.085020 50 1 0 3.583490 -0.569071 -1.017654 51 1 0 5.879177 0.152455 -0.487106 52 1 0 6.351998 1.339996 1.636476 53 1 0 4.515076 1.768047 3.245709 54 1 0 2.222170 0.992668 2.739518 55 8 0 0.875617 -1.116455 1.438410 56 1 0 -0.749991 -0.399529 -1.947644 57 8 0 -2.872140 -0.179376 -0.875722 58 1 0 -0.923137 -0.596083 1.551846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558448 0.1450555 0.1099426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8582814329 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 1.00D-06 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000154 -0.000098 0.001377 Ang= 0.16 deg. 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. Inv3: Mode=1 IEnd= 47616768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3752 84. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-13 for 3188 3134. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975663 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007877 0.000010266 -0.000005667 2 6 -0.000000346 0.000002224 0.000008959 3 1 0.000000847 0.000000952 -0.000003009 4 1 0.000003103 -0.000005807 -0.000001488 5 1 -0.000000398 0.000003384 -0.000001707 6 6 -0.000006385 -0.000004325 -0.000003658 7 1 0.000003119 0.000000707 0.000001842 8 1 -0.000001962 0.000002835 -0.000001253 9 1 -0.000002997 0.000000967 -0.000001945 10 6 -0.000003735 -0.000000281 -0.000001337 11 1 -0.000000107 -0.000001347 0.000000628 12 1 -0.000000070 0.000001506 -0.000001426 13 1 0.000001471 0.000000591 0.000000019 14 7 0.000001903 -0.000012534 0.000007029 15 6 0.000006718 0.000011127 0.000001956 16 6 0.000008814 0.000012522 0.000027359 17 6 0.000014724 -0.000011484 0.000012914 18 6 0.000006375 0.000009662 -0.000008063 19 6 -0.000013549 -0.000003825 -0.000001777 20 6 0.000015854 -0.000002472 0.000013695 21 6 0.000006827 0.000016390 -0.000015641 22 6 -0.000026578 -0.000015733 0.000008034 23 1 0.000006551 0.000003117 0.000003024 24 1 -0.000000787 -0.000002622 0.000006324 25 1 -0.000000766 0.000000459 0.000000247 26 1 0.000002145 0.000000527 -0.000000711 27 1 -0.000001961 0.000002369 0.000002136 28 7 -0.000020597 -0.000012169 -0.000019308 29 6 0.000003175 0.000026314 -0.000000861 30 6 -0.000010834 -0.000001238 -0.000011220 31 6 0.000000675 -0.000008257 -0.000000687 32 6 0.000001680 0.000008550 0.000006262 33 6 0.000008710 -0.000007406 -0.000004620 34 6 -0.000006518 -0.000007649 0.000005919 35 6 0.000009117 0.000005232 -0.000004684 36 1 0.000000226 0.000002499 -0.000006602 37 1 0.000000403 0.000001244 -0.000001869 38 1 -0.000005911 0.000002512 -0.000000871 39 1 -0.000003904 -0.000000385 -0.000005237 40 1 -0.000000398 0.000005440 -0.000005088 41 1 0.000000135 -0.000000362 0.000007121 42 1 -0.000005804 -0.000013983 0.000003646 43 6 -0.000001843 0.000004091 0.000011859 44 6 0.000012198 -0.000006465 -0.000001323 45 6 -0.000005055 0.000001300 -0.000010329 46 6 0.000001968 -0.000001307 0.000006978 47 6 -0.000007159 0.000000491 0.000000981 48 6 0.000003694 -0.000002385 -0.000000595 49 6 -0.000000946 -0.000002045 0.000003337 50 1 -0.000001537 -0.000003833 0.000000717 51 1 -0.000000944 0.000000010 0.000002197 52 1 0.000001593 -0.000000910 0.000001046 53 1 -0.000004127 -0.000002108 -0.000001549 54 1 -0.000001283 0.000000133 0.000002849 55 8 0.000002162 -0.000004961 -0.000010924 56 1 0.000000918 -0.000001631 -0.000005331 57 8 0.000000943 -0.000005581 -0.000001083 58 1 0.000002577 0.000005683 -0.000007215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027359 RMS 0.000007157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028542 RMS 0.000004726 Search for a local minimum. Step number 67 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 65 66 67 DE= -1.77D-06 DEPred=-1.06D-07 R= 1.67D+01 TightC=F SS= 1.41D+00 RLast= 5.34D-03 DXNew= 8.4090D-02 1.6026D-02 Trust test= 1.67D+01 RLast= 5.34D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 0 ITU= 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 1 ITU= 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 1 ITU= -1 1 0 0 0 0 0 Eigenvalues --- 0.00102 0.00217 0.00307 0.00350 0.00362 Eigenvalues --- 0.00401 0.00447 0.00812 0.01023 0.01311 Eigenvalues --- 0.01539 0.01613 0.01839 0.01917 0.01938 Eigenvalues --- 0.02100 0.02215 0.02245 0.02251 0.02261 Eigenvalues --- 0.02281 0.02286 0.02291 0.02295 0.02299 Eigenvalues --- 0.02300 0.02301 0.02303 0.02305 0.02307 Eigenvalues --- 0.02311 0.02311 0.02312 0.02323 0.02340 Eigenvalues --- 0.02356 0.02380 0.02478 0.02631 0.03506 Eigenvalues --- 0.03682 0.04667 0.04908 0.05430 0.05493 Eigenvalues --- 0.05535 0.05647 0.05672 0.05685 0.05750 Eigenvalues --- 0.05790 0.06106 0.06242 0.06412 0.06797 Eigenvalues --- 0.07191 0.07553 0.10396 0.14580 0.15190 Eigenvalues --- 0.15504 0.15624 0.15707 0.15804 0.15892 Eigenvalues --- 0.15905 0.15951 0.15979 0.15989 0.15997 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16010 0.16011 0.16030 0.16039 0.16044 Eigenvalues --- 0.16070 0.16152 0.16174 0.16207 0.16273 Eigenvalues --- 0.16528 0.19674 0.20902 0.21718 0.21989 Eigenvalues --- 0.22004 0.22026 0.22132 0.22396 0.22474 Eigenvalues --- 0.23108 0.23332 0.23682 0.23835 0.24956 Eigenvalues --- 0.25396 0.25570 0.27030 0.27520 0.27892 Eigenvalues --- 0.29353 0.29528 0.30072 0.30358 0.31524 Eigenvalues --- 0.31829 0.33100 0.33765 0.33981 0.34268 Eigenvalues --- 0.34875 0.34978 0.35051 0.35075 0.35094 Eigenvalues --- 0.35180 0.35185 0.35218 0.35421 0.35504 Eigenvalues --- 0.35801 0.35923 0.35952 0.35964 0.35970 Eigenvalues --- 0.35981 0.35996 0.36005 0.36010 0.36017 Eigenvalues --- 0.36031 0.36056 0.36074 0.36325 0.36477 Eigenvalues --- 0.36667 0.39164 0.41836 0.42888 0.43041 Eigenvalues --- 0.43539 0.43642 0.43735 0.44023 0.44833 Eigenvalues --- 0.45164 0.45975 0.47652 0.47876 0.48055 Eigenvalues --- 0.48171 0.48291 0.48413 0.48485 0.48514 Eigenvalues --- 0.48717 0.49821 0.52129 0.56149 0.60101 Eigenvalues --- 0.74907 0.91892 0.94422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.77946298D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.22375 -0.32506 0.07930 0.02289 -0.00088 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046571 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90480 0.00001 0.00000 0.00002 0.00002 2.90482 R2 2.90182 -0.00001 -0.00000 -0.00002 -0.00002 2.90180 R3 2.89894 -0.00000 -0.00000 -0.00000 -0.00001 2.89893 R4 2.80587 -0.00001 0.00000 -0.00001 -0.00001 2.80586 R5 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06418 R6 2.05870 -0.00001 -0.00000 -0.00001 -0.00001 2.05869 R7 2.06434 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R8 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R9 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.06402 -0.00000 -0.00000 -0.00001 -0.00001 2.06402 R11 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R12 2.06143 -0.00000 -0.00000 -0.00000 -0.00000 2.06143 R13 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R14 2.53386 -0.00000 0.00000 -0.00000 -0.00000 2.53386 R15 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 R16 2.93566 0.00000 0.00001 -0.00003 -0.00002 2.93564 R17 2.32858 -0.00001 -0.00000 0.00000 -0.00000 2.32858 R18 2.89291 0.00001 -0.00000 -0.00000 -0.00000 2.89291 R19 2.80740 0.00003 0.00001 0.00005 0.00007 2.80747 R20 2.05899 -0.00000 -0.00001 -0.00001 -0.00001 2.05897 R21 2.63359 -0.00001 0.00000 -0.00002 -0.00002 2.63357 R22 2.64188 0.00001 0.00000 0.00002 0.00002 2.64190 R23 2.63295 0.00001 -0.00000 0.00002 0.00001 2.63297 R24 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R25 2.62673 -0.00001 0.00000 -0.00002 -0.00002 2.62671 R26 2.04762 -0.00000 -0.00000 -0.00000 -0.00000 2.04762 R27 2.63200 0.00001 -0.00000 0.00002 0.00002 2.63202 R28 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.62629 -0.00002 0.00000 -0.00003 -0.00003 2.62626 R30 2.04766 -0.00000 -0.00000 -0.00000 -0.00000 2.04766 R31 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 R32 2.79127 0.00002 -0.00001 0.00002 0.00000 2.79128 R33 2.56970 0.00001 0.00001 0.00000 0.00001 2.56972 R34 2.86521 -0.00000 0.00001 -0.00000 0.00001 2.86522 R35 2.05203 -0.00001 0.00000 -0.00001 -0.00000 2.05203 R36 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R37 2.64060 0.00001 -0.00001 0.00000 -0.00000 2.64059 R38 2.63526 -0.00000 0.00001 0.00000 0.00001 2.63527 R39 2.62613 0.00000 0.00001 0.00002 0.00002 2.62615 R40 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R41 2.63387 -0.00001 -0.00001 -0.00002 -0.00002 2.63385 R42 2.04756 -0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.62756 0.00000 0.00001 0.00001 0.00001 2.62758 R44 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04742 R45 2.63274 -0.00001 -0.00001 -0.00001 -0.00002 2.63272 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R48 2.83964 0.00000 0.00001 0.00001 0.00002 2.83966 R49 2.33941 -0.00000 -0.00000 -0.00001 -0.00001 2.33940 R50 2.63909 -0.00000 0.00000 -0.00000 -0.00000 2.63908 R51 2.63904 -0.00000 -0.00001 -0.00000 -0.00001 2.63903 R52 2.62660 -0.00001 0.00000 -0.00001 -0.00001 2.62659 R53 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R54 2.63184 -0.00000 -0.00000 0.00001 0.00000 2.63184 R55 2.04703 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 R56 2.63024 -0.00000 -0.00000 -0.00001 -0.00001 2.63023 R57 2.04714 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 R58 2.62879 -0.00000 0.00000 0.00000 0.00001 2.62880 R59 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R60 2.04696 -0.00000 -0.00000 0.00000 -0.00000 2.04695 A1 1.93145 0.00000 -0.00001 0.00002 0.00002 1.93147 A2 1.91424 -0.00000 0.00001 -0.00001 -0.00000 1.91424 A3 1.92620 0.00000 -0.00001 -0.00001 -0.00002 1.92618 A4 1.91329 0.00001 0.00000 0.00004 0.00004 1.91333 A5 1.92568 -0.00000 0.00000 -0.00003 -0.00003 1.92565 A6 1.85134 0.00000 -0.00000 -0.00001 -0.00001 1.85133 A7 1.91680 -0.00000 0.00001 -0.00001 0.00000 1.91680 A8 1.93764 0.00000 -0.00000 0.00003 0.00002 1.93766 A9 1.93118 -0.00000 -0.00000 -0.00001 -0.00001 1.93116 A10 1.89305 0.00000 0.00000 0.00001 0.00001 1.89306 A11 1.88621 0.00000 0.00000 0.00000 0.00001 1.88622 A12 1.89777 -0.00000 -0.00001 -0.00002 -0.00002 1.89775 A13 1.93005 0.00000 0.00001 0.00002 0.00003 1.93007 A14 1.93905 -0.00000 -0.00000 -0.00000 -0.00000 1.93905 A15 1.91313 -0.00000 -0.00001 -0.00001 -0.00002 1.91311 A16 1.89526 -0.00000 0.00000 -0.00001 -0.00001 1.89525 A17 1.88986 -0.00000 0.00000 -0.00001 -0.00000 1.88985 A18 1.89546 0.00000 0.00000 0.00000 0.00001 1.89546 A19 1.93792 0.00000 -0.00000 0.00002 0.00002 1.93794 A20 1.91796 -0.00000 0.00000 -0.00000 -0.00000 1.91796 A21 1.93925 0.00000 -0.00000 0.00000 0.00000 1.93925 A22 1.88790 -0.00000 0.00000 -0.00000 -0.00000 1.88790 A23 1.89370 -0.00000 -0.00000 -0.00000 -0.00001 1.89370 A24 1.88554 -0.00000 0.00000 -0.00001 -0.00001 1.88553 A25 2.21149 -0.00001 -0.00001 -0.00004 -0.00005 2.21143 A26 2.05669 0.00001 -0.00000 0.00003 0.00003 2.05672 A27 2.00794 0.00001 0.00002 0.00002 0.00004 2.00797 A28 2.04037 0.00000 0.00001 0.00001 0.00002 2.04040 A29 2.18367 -0.00000 -0.00001 0.00001 -0.00000 2.18366 A30 2.05893 0.00000 -0.00000 -0.00002 -0.00002 2.05891 A31 1.98019 -0.00001 0.00001 -0.00003 -0.00002 1.98017 A32 2.03502 0.00002 -0.00002 0.00008 0.00007 2.03509 A33 1.77943 0.00000 -0.00001 0.00002 0.00001 1.77944 A34 1.96855 -0.00000 0.00003 -0.00005 -0.00002 1.96853 A35 1.85311 0.00000 -0.00001 0.00002 0.00001 1.85312 A36 1.81802 -0.00000 -0.00000 -0.00005 -0.00005 1.81796 A37 2.14167 0.00000 0.00000 0.00004 0.00004 2.14171 A38 2.07130 -0.00000 -0.00000 -0.00005 -0.00005 2.07125 A39 2.06844 -0.00000 -0.00000 0.00001 0.00001 2.06845 A40 2.10671 -0.00000 -0.00000 -0.00002 -0.00002 2.10670 A41 2.10016 0.00000 -0.00000 0.00001 0.00001 2.10016 A42 2.07630 0.00000 0.00000 0.00001 0.00001 2.07631 A43 2.10050 0.00000 0.00000 0.00000 0.00001 2.10051 A44 2.08570 -0.00000 -0.00000 -0.00000 -0.00000 2.08569 A45 2.09698 -0.00000 -0.00000 -0.00000 -0.00000 2.09698 A46 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A47 2.10029 0.00000 -0.00000 0.00001 0.00001 2.10030 A48 2.09938 -0.00000 -0.00000 -0.00002 -0.00002 2.09936 A49 2.09698 -0.00000 -0.00000 -0.00002 -0.00002 2.09696 A50 2.09746 -0.00000 0.00000 -0.00002 -0.00001 2.09744 A51 2.08873 0.00001 0.00000 0.00003 0.00003 2.08876 A52 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A53 2.09285 -0.00001 -0.00000 -0.00006 -0.00007 2.09279 A54 2.08022 0.00001 -0.00000 0.00005 0.00005 2.08027 A55 2.01603 0.00001 -0.00002 0.00001 -0.00000 2.01602 A56 2.11133 -0.00000 0.00001 0.00000 0.00002 2.11135 A57 2.15583 -0.00001 0.00001 -0.00002 -0.00001 2.15581 A58 1.99282 0.00002 0.00002 0.00000 0.00002 1.99284 A59 1.88088 -0.00001 -0.00000 -0.00002 -0.00002 1.88087 A60 1.89804 -0.00002 0.00002 -0.00008 -0.00006 1.89798 A61 1.90538 -0.00001 0.00000 0.00001 0.00002 1.90540 A62 1.91006 0.00001 -0.00003 0.00007 0.00005 1.91011 A63 1.87287 0.00000 -0.00001 0.00000 -0.00001 1.87286 A64 2.10831 -0.00000 0.00003 -0.00001 0.00002 2.10833 A65 2.09967 0.00001 -0.00003 0.00003 -0.00000 2.09967 A66 2.07433 -0.00001 0.00000 -0.00002 -0.00002 2.07431 A67 2.10448 0.00000 -0.00000 0.00001 0.00001 2.10449 A68 2.09190 0.00000 0.00000 0.00002 0.00002 2.09192 A69 2.08680 -0.00000 -0.00000 -0.00003 -0.00003 2.08677 A70 2.09728 -0.00000 0.00000 -0.00001 -0.00000 2.09728 A71 2.09107 -0.00000 -0.00001 -0.00002 -0.00002 2.09105 A72 2.09482 0.00000 0.00000 0.00002 0.00002 2.09485 A73 2.08882 -0.00000 -0.00000 -0.00000 -0.00001 2.08881 A74 2.09649 0.00001 0.00000 0.00003 0.00003 2.09652 A75 2.09788 -0.00001 0.00000 -0.00003 -0.00003 2.09785 A76 2.09448 0.00000 0.00000 0.00001 0.00001 2.09449 A77 2.09762 -0.00000 0.00000 -0.00002 -0.00002 2.09760 A78 2.09109 0.00000 -0.00000 0.00001 0.00001 2.09109 A79 2.10697 0.00000 -0.00000 0.00001 0.00001 2.10698 A80 2.08778 -0.00000 0.00000 -0.00000 0.00000 2.08778 A81 2.08842 -0.00000 -0.00000 -0.00000 -0.00001 2.08842 A82 2.09366 0.00001 0.00001 0.00000 0.00001 2.09367 A83 2.12173 0.00001 0.00001 0.00002 0.00003 2.12176 A84 2.06764 -0.00002 -0.00002 -0.00002 -0.00004 2.06760 A85 2.06851 0.00000 -0.00003 0.00004 0.00001 2.06851 A86 2.12475 -0.00000 0.00003 -0.00005 -0.00001 2.12474 A87 2.08541 -0.00000 -0.00000 0.00001 0.00001 2.08542 A88 2.09847 0.00000 0.00000 -0.00000 0.00000 2.09847 A89 2.08676 -0.00000 0.00000 -0.00002 -0.00001 2.08674 A90 2.09796 0.00000 -0.00000 0.00002 0.00001 2.09797 A91 2.09598 -0.00000 -0.00000 -0.00000 -0.00000 2.09597 A92 2.09054 0.00000 -0.00000 0.00002 0.00002 2.09056 A93 2.09664 -0.00000 0.00000 -0.00002 -0.00002 2.09662 A94 2.09222 -0.00000 -0.00000 0.00001 0.00000 2.09222 A95 2.09573 -0.00000 0.00000 -0.00002 -0.00002 2.09571 A96 2.09522 0.00000 0.00000 0.00002 0.00002 2.09524 A97 2.09669 0.00000 0.00001 -0.00000 0.00000 2.09670 A98 2.09727 0.00000 0.00000 0.00001 0.00001 2.09727 A99 2.08922 -0.00000 -0.00001 -0.00000 -0.00001 2.08922 A100 2.09724 -0.00000 -0.00000 -0.00001 -0.00001 2.09723 A101 2.09704 0.00000 0.00001 0.00000 0.00001 2.09705 A102 2.08882 -0.00000 -0.00001 0.00000 -0.00000 2.08882 D1 -1.03264 -0.00000 -0.00001 -0.00010 -0.00011 -1.03276 D2 1.06080 -0.00000 -0.00000 -0.00008 -0.00009 1.06071 D3 -3.11352 -0.00000 -0.00002 -0.00009 -0.00011 -3.11363 D4 1.08041 0.00000 -0.00000 -0.00005 -0.00005 1.08036 D5 -3.10934 0.00000 0.00000 -0.00003 -0.00003 -3.10936 D6 -1.00046 0.00000 -0.00001 -0.00004 -0.00005 -1.00051 D7 3.11392 -0.00000 -0.00001 -0.00006 -0.00007 3.11385 D8 -1.07582 0.00000 -0.00000 -0.00005 -0.00005 -1.07587 D9 1.03305 -0.00000 -0.00001 -0.00006 -0.00007 1.03298 D10 3.13282 -0.00000 0.00001 -0.00022 -0.00021 3.13261 D11 -1.04448 -0.00000 0.00002 -0.00022 -0.00020 -1.04468 D12 1.05046 -0.00000 0.00001 -0.00022 -0.00021 1.05026 D13 1.01920 -0.00000 0.00000 -0.00025 -0.00025 1.01896 D14 3.12509 0.00000 0.00001 -0.00025 -0.00024 3.12485 D15 -1.06315 -0.00000 0.00000 -0.00025 -0.00024 -1.06340 D16 -1.01344 -0.00000 0.00000 -0.00024 -0.00024 -1.01369 D17 1.09244 -0.00000 0.00001 -0.00024 -0.00023 1.09221 D18 -3.09580 -0.00000 0.00000 -0.00024 -0.00024 -3.09604 D19 3.13670 -0.00000 0.00000 -0.00011 -0.00011 3.13659 D20 -1.05853 -0.00000 0.00000 -0.00011 -0.00010 -1.05863 D21 1.02733 -0.00000 0.00001 -0.00012 -0.00011 1.02722 D22 -1.02251 0.00000 0.00000 -0.00007 -0.00007 -1.02257 D23 1.06545 0.00000 0.00000 -0.00006 -0.00006 1.06539 D24 -3.13188 0.00000 0.00001 -0.00007 -0.00007 -3.13195 D25 1.05654 -0.00000 0.00001 -0.00009 -0.00008 1.05645 D26 -3.13869 -0.00000 0.00001 -0.00009 -0.00008 -3.13877 D27 -1.05283 -0.00000 0.00001 -0.00010 -0.00009 -1.05292 D28 1.09380 0.00000 -0.00003 0.00018 0.00015 1.09395 D29 -1.91336 0.00000 -0.00010 0.00009 -0.00001 -1.91337 D30 -1.04621 0.00000 -0.00002 0.00018 0.00016 -1.04605 D31 2.22982 0.00000 -0.00009 0.00009 0.00000 2.22982 D32 -3.11709 -0.00000 -0.00003 0.00016 0.00013 -3.11696 D33 0.15894 -0.00000 -0.00010 0.00007 -0.00003 0.15891 D34 -3.10986 0.00001 -0.00002 0.00004 0.00002 -3.10983 D35 0.00894 0.00000 -0.00005 -0.00004 -0.00008 0.00886 D36 -0.09946 0.00001 0.00005 0.00012 0.00018 -0.09928 D37 3.01934 0.00000 0.00002 0.00005 0.00007 3.01941 D38 1.49087 -0.00000 -0.00004 0.00016 0.00012 1.49098 D39 -0.84071 -0.00000 -0.00007 0.00017 0.00010 -0.84062 D40 -2.80753 -0.00000 -0.00006 0.00018 0.00012 -2.80740 D41 -1.62961 0.00000 -0.00001 0.00022 0.00021 -1.62940 D42 2.32199 0.00001 -0.00004 0.00024 0.00019 2.32218 D43 0.35518 0.00000 -0.00003 0.00025 0.00022 0.35540 D44 -0.05664 -0.00000 -0.00021 -0.00005 -0.00026 -0.05691 D45 3.02001 -0.00001 -0.00024 -0.00005 -0.00029 3.01972 D46 2.30607 0.00000 -0.00020 -0.00000 -0.00021 2.30586 D47 -0.90047 0.00000 -0.00023 -0.00001 -0.00023 -0.90070 D48 -1.99672 -0.00000 -0.00020 -0.00007 -0.00027 -1.99699 D49 1.07993 -0.00000 -0.00023 -0.00007 -0.00030 1.07963 D50 -1.75564 -0.00001 -0.00015 -0.00007 -0.00022 -1.75586 D51 1.38857 -0.00001 -0.00007 -0.00017 -0.00025 1.38832 D52 2.19077 -0.00000 -0.00018 -0.00006 -0.00024 2.19053 D53 -0.94821 -0.00000 -0.00010 -0.00017 -0.00027 -0.94848 D54 0.18908 -0.00000 -0.00017 -0.00004 -0.00021 0.18887 D55 -2.94990 -0.00000 -0.00009 -0.00015 -0.00024 -2.95014 D56 3.08877 -0.00000 -0.00001 -0.00000 -0.00001 3.08876 D57 -0.05934 0.00000 -0.00001 0.00002 0.00001 -0.05933 D58 0.01201 0.00000 0.00002 0.00000 0.00002 0.01204 D59 -3.13609 0.00000 0.00002 0.00002 0.00004 -3.13605 D60 -3.09622 0.00000 0.00000 0.00002 0.00002 -3.09619 D61 0.04368 0.00000 -0.00003 0.00005 0.00001 0.04370 D62 -0.01681 -0.00000 -0.00002 0.00002 -0.00000 -0.01681 D63 3.12309 -0.00000 -0.00006 0.00004 -0.00001 3.12308 D64 -0.00037 -0.00000 -0.00000 -0.00002 -0.00002 -0.00039 D65 3.13691 -0.00000 0.00000 -0.00002 -0.00002 3.13689 D66 -3.13553 -0.00000 0.00000 -0.00004 -0.00004 -3.13558 D67 0.00174 -0.00000 0.00000 -0.00004 -0.00004 0.00170 D68 -0.00676 -0.00000 -0.00001 0.00002 0.00000 -0.00676 D69 3.13836 0.00000 -0.00000 0.00002 0.00002 3.13838 D70 3.13918 -0.00000 -0.00002 0.00002 -0.00000 3.13918 D71 0.00111 0.00000 -0.00000 0.00002 0.00001 0.00113 D72 0.00202 0.00000 0.00001 0.00001 0.00002 0.00204 D73 -3.13254 0.00000 0.00001 0.00001 0.00003 -3.13252 D74 3.14009 0.00000 -0.00000 0.00000 0.00000 3.14009 D75 0.00553 0.00000 0.00000 0.00001 0.00001 0.00554 D76 0.00993 -0.00000 0.00001 -0.00003 -0.00002 0.00991 D77 -3.12998 0.00000 0.00004 -0.00005 -0.00001 -3.12999 D78 -3.13866 -0.00000 0.00000 -0.00003 -0.00003 -3.13868 D79 0.00462 -0.00000 0.00004 -0.00005 -0.00002 0.00460 D80 1.11051 0.00001 0.00006 0.00014 0.00020 1.11071 D81 -3.05286 0.00000 0.00007 0.00015 0.00022 -3.05264 D82 -1.02794 -0.00001 0.00007 0.00010 0.00017 -1.02777 D83 -2.03378 0.00001 -0.00002 0.00025 0.00023 -2.03355 D84 0.08604 0.00001 -0.00001 0.00026 0.00025 0.08629 D85 2.11096 -0.00000 -0.00001 0.00021 0.00020 2.11116 D86 2.90078 0.00001 0.00022 0.00002 0.00024 2.90102 D87 -0.22134 0.00000 0.00013 0.00003 0.00017 -0.22118 D88 -0.23798 0.00000 0.00030 -0.00009 0.00021 -0.23777 D89 2.92308 -0.00000 0.00022 -0.00008 0.00013 2.92321 D90 1.10999 -0.00000 -0.00032 -0.00005 -0.00038 1.10962 D91 -2.07704 -0.00000 -0.00035 0.00003 -0.00032 -2.07736 D92 -0.99625 0.00000 -0.00033 -0.00004 -0.00038 -0.99662 D93 2.09991 0.00000 -0.00036 0.00004 -0.00032 2.09959 D94 -3.04132 -0.00000 -0.00031 -0.00010 -0.00041 -3.04172 D95 0.05483 -0.00000 -0.00033 -0.00002 -0.00035 0.05449 D96 3.09971 0.00000 -0.00002 0.00011 0.00009 3.09981 D97 -0.04060 0.00000 -0.00002 0.00016 0.00013 -0.04047 D98 0.00291 0.00000 0.00001 0.00003 0.00004 0.00295 D99 -3.13740 0.00000 0.00000 0.00007 0.00007 -3.13733 D100 -3.09827 -0.00000 0.00002 -0.00013 -0.00011 -3.09838 D101 0.03901 -0.00000 0.00003 -0.00017 -0.00014 0.03886 D102 -0.00124 -0.00000 -0.00000 -0.00005 -0.00005 -0.00130 D103 3.13604 -0.00000 -0.00000 -0.00009 -0.00009 3.13595 D104 -0.00240 0.00000 -0.00001 0.00001 -0.00000 -0.00240 D105 -3.14027 0.00000 0.00000 0.00004 0.00004 -3.14023 D106 3.13792 -0.00000 -0.00000 -0.00004 -0.00004 3.13788 D107 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D108 0.00017 -0.00000 0.00001 -0.00002 -0.00002 0.00016 D109 -3.14114 0.00000 0.00000 -0.00002 -0.00001 -3.14115 D110 3.13804 -0.00000 -0.00000 -0.00006 -0.00006 3.13798 D111 -0.00328 -0.00000 -0.00001 -0.00005 -0.00006 -0.00333 D112 0.00148 -0.00000 -0.00000 0.00000 -0.00000 0.00148 D113 3.14085 0.00000 -0.00000 0.00005 0.00005 3.14090 D114 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D115 -0.00102 0.00000 0.00000 0.00005 0.00005 -0.00097 D116 -0.00094 0.00000 0.00000 0.00003 0.00004 -0.00091 D117 -3.13822 0.00000 -0.00000 0.00007 0.00007 -3.13815 D118 -3.14032 0.00000 0.00000 -0.00001 -0.00001 -3.14033 D119 0.00559 0.00000 0.00000 0.00002 0.00002 0.00561 D120 2.22212 -0.00001 -0.00031 -0.00004 -0.00035 2.22177 D121 -1.02201 -0.00001 -0.00032 -0.00004 -0.00036 -1.02237 D122 -0.93835 0.00000 -0.00022 -0.00005 -0.00027 -0.93862 D123 2.10070 0.00000 -0.00024 -0.00005 -0.00028 2.10042 D124 3.06559 0.00000 0.00000 -0.00002 -0.00002 3.06557 D125 -0.07873 0.00000 0.00002 -0.00000 0.00001 -0.07872 D126 0.02417 0.00000 0.00001 -0.00001 -0.00000 0.02416 D127 -3.12015 0.00000 0.00003 0.00000 0.00003 -3.12012 D128 -3.04156 -0.00000 -0.00001 -0.00002 -0.00003 -3.04159 D129 0.08564 -0.00000 -0.00002 -0.00003 -0.00005 0.08560 D130 -0.00348 -0.00000 -0.00003 -0.00002 -0.00004 -0.00352 D131 3.12373 -0.00000 -0.00003 -0.00003 -0.00006 3.12367 D132 -0.02554 0.00000 0.00001 0.00003 0.00005 -0.02550 D133 3.12390 0.00000 0.00001 0.00002 0.00003 3.12393 D134 3.11879 0.00000 -0.00000 0.00002 0.00001 3.11880 D135 -0.01496 0.00000 -0.00001 0.00001 -0.00000 -0.01496 D136 0.00609 -0.00000 -0.00002 -0.00002 -0.00004 0.00605 D137 -3.13125 -0.00000 -0.00001 -0.00003 -0.00004 -3.13128 D138 3.13981 -0.00000 -0.00002 -0.00001 -0.00003 3.13978 D139 0.00247 -0.00000 -0.00000 -0.00002 -0.00002 0.00245 D140 0.01459 0.00000 0.00000 -0.00000 -0.00000 0.01459 D141 -3.12810 0.00000 0.00002 -0.00001 0.00001 -3.12810 D142 -3.13125 -0.00000 -0.00001 0.00000 -0.00001 -3.13126 D143 0.00924 -0.00000 0.00000 -0.00000 0.00000 0.00924 D144 -0.01587 0.00000 0.00002 0.00002 0.00004 -0.01582 D145 3.14005 0.00000 0.00003 0.00004 0.00006 3.14011 D146 3.12682 0.00000 0.00001 0.00003 0.00004 3.12686 D147 -0.00045 0.00000 0.00001 0.00004 0.00005 -0.00039 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001999 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-2.349262D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932339 0.004461 2.061002 2 6 0 -4.021426 -1.074615 1.949803 3 1 0 -4.831174 -0.857221 2.649946 4 1 0 -4.435886 -1.109195 0.942904 5 1 0 -3.615478 -2.058432 2.196077 6 6 0 -3.511769 1.392896 1.753641 7 1 0 -2.739237 2.159392 1.841872 8 1 0 -3.925258 1.431031 0.746999 9 1 0 -4.306852 1.624235 2.465885 10 6 0 -2.338754 -0.004536 3.475526 11 1 0 -1.557321 0.752152 3.577725 12 1 0 -3.118924 0.211256 4.206787 13 1 0 -1.909990 -0.980565 3.716294 14 7 0 -1.807329 -0.300237 1.141144 15 6 0 -1.862131 -0.368744 -0.196845 16 6 0 -0.549603 -0.749205 -0.935625 17 6 0 -0.327133 -2.259959 -1.043660 18 6 0 -1.189230 -3.191238 -0.467727 19 6 0 -0.981622 -4.557566 -0.644782 20 6 0 0.091897 -5.012604 -1.401472 21 6 0 0.954183 -4.089558 -1.988292 22 6 0 0.741412 -2.727213 -1.814619 23 1 0 1.415543 -2.022563 -2.287103 24 1 0 1.790240 -4.429851 -2.587743 25 1 0 0.254859 -6.075097 -1.536552 26 1 0 -1.661527 -5.264647 -0.184504 27 1 0 -2.028699 -2.861970 0.130285 28 7 0 0.677236 -0.014208 -0.533384 29 6 0 1.085273 1.083284 -1.433820 30 6 0 0.085444 2.219828 -1.520442 31 6 0 -0.217845 2.993128 -0.396794 32 6 0 -1.097413 4.064790 -0.492562 33 6 0 -1.685343 4.381131 -1.716027 34 6 0 -1.387740 3.619156 -2.840387 35 6 0 -0.507056 2.544289 -2.740429 36 1 0 -0.276439 1.955711 -3.621711 37 1 0 -1.840631 3.857431 -3.795416 38 1 0 -2.370665 5.217031 -1.789972 39 1 0 -1.322749 4.656862 0.386464 40 1 0 0.236582 2.757868 0.558994 41 1 0 2.034658 1.470042 -1.075719 42 1 0 1.256959 0.673319 -2.431489 43 6 0 1.359357 -0.354579 0.592675 44 6 0 2.745597 0.178851 0.820364 45 6 0 3.021880 0.823632 2.027948 46 6 0 4.313370 1.250439 2.313952 47 6 0 5.344732 1.009576 1.409560 48 6 0 5.078596 0.346786 0.214929 49 6 0 3.782277 -0.059510 -0.084476 50 1 0 3.583176 -0.573557 -1.016914 51 1 0 5.879460 0.145913 -0.486188 52 1 0 6.353015 1.333868 1.637018 53 1 0 4.516208 1.764422 3.245661 54 1 0 2.222587 0.991227 2.739250 55 8 0 0.874311 -1.117266 1.438592 56 1 0 -0.750525 -0.398847 -1.947566 57 8 0 -2.872460 -0.176650 -0.875618 58 1 0 -0.923763 -0.594874 1.551959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558314 0.1450573 0.1099447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8370566403 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 1.00D-06 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000029 0.000032 0.000540 Ang= 0.06 deg. 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. Inv3: Mode=1 IEnd= 47736363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2516 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-13 for 3191 3137. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975726 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000415 0.000008221 -0.000006612 2 6 0.000001501 0.000000083 0.000003836 3 1 0.000001398 0.000001151 -0.000002045 4 1 0.000002241 -0.000001660 -0.000001404 5 1 0.000000732 0.000001986 -0.000001810 6 6 -0.000000306 -0.000002345 -0.000000589 7 1 0.000001575 -0.000000862 0.000000266 8 1 0.000000386 0.000000449 -0.000000821 9 1 0.000000339 0.000002860 -0.000002009 10 6 0.000000317 -0.000001078 0.000001156 11 1 -0.000000450 0.000000482 0.000000340 12 1 0.000001063 0.000001433 -0.000001318 13 1 0.000000922 0.000001540 0.000000053 14 7 -0.000000292 -0.000002841 0.000005837 15 6 0.000004401 -0.000003370 -0.000001023 16 6 0.000008408 0.000009524 0.000010908 17 6 0.000006614 -0.000006771 0.000008866 18 6 0.000004326 0.000005702 -0.000005703 19 6 -0.000007485 -0.000002545 0.000000109 20 6 0.000009069 -0.000001912 0.000008697 21 6 0.000004114 0.000007674 -0.000007743 22 6 -0.000012994 -0.000006982 0.000003682 23 1 0.000001709 -0.000000590 0.000002294 24 1 -0.000000300 -0.000001666 0.000004280 25 1 0.000000293 0.000000236 0.000001024 26 1 0.000002094 0.000000369 0.000000490 27 1 -0.000000921 0.000001327 0.000001517 28 7 -0.000009952 -0.000019351 -0.000010021 29 6 0.000001923 0.000021252 -0.000001007 30 6 -0.000012170 -0.000002008 -0.000003371 31 6 0.000005494 -0.000002756 -0.000001477 32 6 -0.000000393 -0.000001637 -0.000000545 33 6 0.000000765 -0.000001242 0.000000426 34 6 -0.000000125 -0.000000295 0.000001609 35 6 0.000004013 -0.000002089 -0.000005786 36 1 0.000000993 -0.000000421 -0.000002109 37 1 -0.000000261 0.000000091 -0.000000889 38 1 -0.000003324 0.000001493 -0.000001975 39 1 -0.000002509 0.000000700 -0.000003179 40 1 -0.000001330 0.000003139 -0.000002550 41 1 -0.000000297 0.000000486 0.000004702 42 1 -0.000001948 -0.000005832 0.000002550 43 6 -0.000002565 0.000016101 0.000004088 44 6 0.000005011 -0.000004594 0.000001443 45 6 -0.000003492 0.000000397 -0.000003699 46 6 -0.000000746 0.000000137 0.000001549 47 6 -0.000002724 -0.000000936 -0.000000152 48 6 0.000000456 -0.000002037 0.000002241 49 6 -0.000000272 -0.000003434 -0.000000859 50 1 -0.000001527 -0.000000857 0.000000995 51 1 -0.000001292 -0.000000660 0.000001370 52 1 -0.000000518 -0.000001021 0.000000986 53 1 -0.000002413 -0.000001481 -0.000000376 54 1 -0.000000336 0.000000113 0.000001112 55 8 0.000002264 -0.000008499 -0.000001821 56 1 -0.000000331 0.000000398 -0.000003217 57 8 -0.000001826 -0.000000026 -0.000000271 58 1 0.000000264 0.000004452 -0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021252 RMS 0.000004404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015373 RMS 0.000002682 Search for a local minimum. Step number 68 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 65 66 67 68 DE= -6.29D-07 DEPred=-2.35D-08 R= 2.68D+01 Trust test= 2.68D+01 RLast= 1.85D-03 DXMaxT set to 5.00D-02 ITU= 0 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 0 ITU= 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 1 ITU= 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 1 ITU= 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00104 0.00209 0.00295 0.00350 0.00377 Eigenvalues --- 0.00401 0.00447 0.00812 0.00976 0.01276 Eigenvalues --- 0.01557 0.01684 0.01828 0.01929 0.01983 Eigenvalues --- 0.02077 0.02187 0.02238 0.02252 0.02260 Eigenvalues --- 0.02279 0.02285 0.02291 0.02295 0.02298 Eigenvalues --- 0.02300 0.02301 0.02303 0.02305 0.02306 Eigenvalues --- 0.02309 0.02311 0.02312 0.02319 0.02332 Eigenvalues --- 0.02355 0.02379 0.02529 0.02653 0.03430 Eigenvalues --- 0.03658 0.04662 0.04906 0.05379 0.05502 Eigenvalues --- 0.05537 0.05598 0.05670 0.05685 0.05709 Eigenvalues --- 0.05802 0.06105 0.06242 0.06408 0.06650 Eigenvalues --- 0.07154 0.07413 0.10134 0.14167 0.15177 Eigenvalues --- 0.15419 0.15629 0.15687 0.15802 0.15852 Eigenvalues --- 0.15898 0.15950 0.15972 0.15989 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16011 0.16015 0.16032 0.16043 Eigenvalues --- 0.16054 0.16077 0.16169 0.16251 0.16286 Eigenvalues --- 0.16585 0.19465 0.20766 0.21741 0.21989 Eigenvalues --- 0.22004 0.22025 0.22107 0.22347 0.22405 Eigenvalues --- 0.23074 0.23353 0.23587 0.23888 0.24875 Eigenvalues --- 0.25206 0.25626 0.26908 0.27598 0.27641 Eigenvalues --- 0.29247 0.29418 0.30033 0.30290 0.31517 Eigenvalues --- 0.31992 0.32840 0.33802 0.33941 0.34159 Eigenvalues --- 0.34931 0.34970 0.35052 0.35076 0.35087 Eigenvalues --- 0.35170 0.35191 0.35229 0.35408 0.35474 Eigenvalues --- 0.35798 0.35906 0.35943 0.35962 0.35964 Eigenvalues --- 0.35990 0.35993 0.36005 0.36008 0.36014 Eigenvalues --- 0.36023 0.36032 0.36062 0.36266 0.36357 Eigenvalues --- 0.36688 0.39040 0.41245 0.42744 0.43094 Eigenvalues --- 0.43515 0.43683 0.43737 0.43877 0.44846 Eigenvalues --- 0.45493 0.46464 0.46932 0.47791 0.47997 Eigenvalues --- 0.48078 0.48184 0.48381 0.48492 0.48547 Eigenvalues --- 0.48764 0.49635 0.50605 0.56375 0.59889 Eigenvalues --- 0.75045 0.92321 0.94426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.39750680D-08. DIIS inversion failure, remove point 10. 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. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.04606 0.00000 0.00000 0.00000 0.86102 En-DIIS coefs: 0.00000 0.09292 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00476917 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90482 0.00000 0.00008 0.00000 0.00008 2.90490 R2 2.90180 -0.00000 -0.00012 0.00000 -0.00012 2.90168 R3 2.89893 -0.00000 0.00014 0.00000 0.00014 2.89907 R4 2.80586 0.00000 -0.00017 0.00000 -0.00017 2.80569 R5 2.06418 -0.00000 0.00000 0.00000 0.00000 2.06418 R6 2.05869 -0.00000 0.00005 0.00000 0.00005 2.05874 R7 2.06434 -0.00000 -0.00000 0.00000 -0.00000 2.06434 R8 2.06327 -0.00000 0.00003 0.00000 0.00003 2.06331 R9 2.05777 -0.00000 0.00001 0.00000 0.00001 2.05778 R10 2.06402 -0.00000 -0.00004 0.00000 -0.00004 2.06398 R11 2.06461 -0.00000 -0.00002 0.00000 -0.00002 2.06459 R12 2.06143 0.00000 -0.00001 0.00000 -0.00001 2.06141 R13 2.06529 -0.00000 0.00000 0.00000 0.00000 2.06529 R14 2.53386 -0.00000 -0.00004 0.00000 -0.00004 2.53382 R15 1.92369 -0.00000 0.00012 0.00000 0.00012 1.92381 R16 2.93564 0.00000 0.00007 0.00000 0.00007 2.93571 R17 2.32858 -0.00000 -0.00003 0.00000 -0.00003 2.32855 R18 2.89291 0.00001 0.00007 0.00000 0.00007 2.89298 R19 2.80747 0.00001 -0.00007 0.00000 -0.00007 2.80739 R20 2.05897 0.00000 0.00001 0.00000 0.00001 2.05898 R21 2.63357 -0.00001 -0.00001 0.00000 -0.00001 2.63356 R22 2.64190 0.00001 -0.00003 0.00000 -0.00003 2.64186 R23 2.63297 0.00000 -0.00003 0.00000 -0.00003 2.63294 R24 2.04470 -0.00000 0.00002 0.00000 0.00002 2.04472 R25 2.62671 -0.00001 0.00001 0.00000 0.00001 2.62672 R26 2.04762 -0.00000 -0.00001 0.00000 -0.00001 2.04761 R27 2.63202 0.00000 -0.00001 0.00000 -0.00001 2.63201 R28 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 R29 2.62626 -0.00001 0.00000 0.00000 0.00000 2.62626 R30 2.04766 -0.00000 0.00000 0.00000 0.00000 2.04766 R31 2.04774 -0.00000 0.00003 0.00000 0.00003 2.04777 R32 2.79128 0.00001 -0.00005 0.00000 -0.00005 2.79123 R33 2.56972 -0.00000 0.00002 0.00000 0.00002 2.56974 R34 2.86522 -0.00001 0.00012 0.00000 0.00012 2.86534 R35 2.05203 -0.00000 0.00001 0.00000 0.00001 2.05204 R36 2.06395 0.00000 -0.00005 0.00000 -0.00005 2.06390 R37 2.64059 0.00001 0.00004 0.00000 0.00004 2.64064 R38 2.63527 -0.00001 0.00005 0.00000 0.00005 2.63532 R39 2.62615 -0.00000 -0.00004 0.00000 -0.00004 2.62612 R40 2.04875 -0.00000 -0.00003 0.00000 -0.00003 2.04871 R41 2.63385 0.00000 0.00000 0.00000 0.00000 2.63385 R42 2.04755 -0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.62758 -0.00000 0.00000 0.00000 0.00000 2.62758 R44 2.04742 -0.00000 -0.00001 0.00000 -0.00001 2.04741 R45 2.63272 -0.00000 0.00001 0.00000 0.00001 2.63273 R46 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R47 2.04952 -0.00000 0.00001 0.00000 0.00001 2.04953 R48 2.83966 0.00000 -0.00010 0.00000 -0.00010 2.83956 R49 2.33940 0.00001 0.00004 0.00000 0.00004 2.33944 R50 2.63908 -0.00000 -0.00015 0.00000 -0.00015 2.63894 R51 2.63903 0.00000 0.00004 0.00000 0.00004 2.63908 R52 2.62659 -0.00000 0.00011 0.00000 0.00011 2.62670 R53 2.04659 0.00000 0.00001 0.00000 0.00001 2.04659 R54 2.63184 -0.00000 -0.00009 0.00000 -0.00009 2.63175 R55 2.04702 -0.00000 -0.00000 0.00000 -0.00000 2.04702 R56 2.63023 -0.00000 0.00010 0.00000 0.00010 2.63033 R57 2.04714 -0.00000 -0.00001 0.00000 -0.00001 2.04713 R58 2.62880 -0.00000 -0.00009 0.00000 -0.00009 2.62871 R59 2.04693 -0.00000 -0.00000 0.00000 -0.00000 2.04692 R60 2.04695 0.00000 0.00007 0.00000 0.00007 2.04702 A1 1.93147 0.00000 0.00002 0.00000 0.00002 1.93149 A2 1.91424 -0.00000 0.00004 0.00000 0.00004 1.91429 A3 1.92618 -0.00000 -0.00014 0.00000 -0.00014 1.92604 A4 1.91333 0.00000 0.00001 0.00000 0.00001 1.91335 A5 1.92565 0.00000 0.00006 0.00000 0.00006 1.92571 A6 1.85133 0.00000 0.00000 0.00000 0.00000 1.85133 A7 1.91680 -0.00000 0.00017 0.00000 0.00017 1.91697 A8 1.93766 0.00000 -0.00001 0.00000 -0.00001 1.93765 A9 1.93116 -0.00000 -0.00003 0.00000 -0.00003 1.93113 A10 1.89306 0.00000 -0.00012 0.00000 -0.00012 1.89294 A11 1.88622 0.00000 0.00006 0.00000 0.00006 1.88627 A12 1.89775 -0.00000 -0.00007 0.00000 -0.00007 1.89767 A13 1.93007 -0.00000 -0.00003 0.00000 -0.00003 1.93004 A14 1.93905 -0.00000 0.00012 0.00000 0.00012 1.93917 A15 1.91311 0.00000 -0.00021 0.00000 -0.00021 1.91290 A16 1.89525 0.00000 0.00006 0.00000 0.00006 1.89531 A17 1.88985 -0.00000 0.00005 0.00000 0.00005 1.88990 A18 1.89546 -0.00000 0.00002 0.00000 0.00002 1.89548 A19 1.93794 -0.00000 -0.00000 0.00000 -0.00000 1.93793 A20 1.91796 0.00000 -0.00005 0.00000 -0.00005 1.91791 A21 1.93925 -0.00000 0.00001 0.00000 0.00001 1.93927 A22 1.88790 0.00000 0.00006 0.00000 0.00006 1.88796 A23 1.89370 0.00000 -0.00003 0.00000 -0.00003 1.89367 A24 1.88553 0.00000 0.00001 0.00000 0.00001 1.88554 A25 2.21143 -0.00000 -0.00019 0.00000 -0.00019 2.21124 A26 2.05672 0.00000 -0.00003 0.00000 -0.00003 2.05669 A27 2.00797 -0.00000 0.00007 0.00000 0.00007 2.00805 A28 2.04040 0.00001 -0.00013 0.00000 -0.00013 2.04027 A29 2.18366 -0.00000 0.00007 0.00000 0.00007 2.18373 A30 2.05891 -0.00001 0.00004 0.00000 0.00004 2.05895 A31 1.98017 -0.00001 -0.00029 0.00000 -0.00029 1.97988 A32 2.03509 0.00002 0.00034 0.00000 0.00034 2.03543 A33 1.77944 -0.00000 0.00019 0.00000 0.00019 1.77962 A34 1.96853 -0.00000 -0.00032 0.00000 -0.00032 1.96822 A35 1.85312 0.00000 0.00009 0.00000 0.00009 1.85322 A36 1.81796 -0.00000 0.00008 0.00000 0.00008 1.81804 A37 2.14171 -0.00000 -0.00032 0.00000 -0.00032 2.14139 A38 2.07125 0.00000 0.00032 0.00000 0.00032 2.07157 A39 2.06845 -0.00000 -0.00002 0.00000 -0.00002 2.06843 A40 2.10670 -0.00000 0.00001 0.00000 0.00001 2.10670 A41 2.10016 0.00000 0.00008 0.00000 0.00008 2.10024 A42 2.07631 -0.00000 -0.00009 0.00000 -0.00009 2.07622 A43 2.10051 0.00000 0.00003 0.00000 0.00003 2.10053 A44 2.08569 -0.00000 -0.00008 0.00000 -0.00008 2.08561 A45 2.09698 -0.00000 0.00005 0.00000 0.00005 2.09703 A46 2.08352 0.00000 -0.00005 0.00000 -0.00005 2.08347 A47 2.10030 0.00000 0.00007 0.00000 0.00007 2.10038 A48 2.09936 -0.00000 -0.00002 0.00000 -0.00002 2.09934 A49 2.09696 -0.00000 0.00003 0.00000 0.00003 2.09698 A50 2.09744 -0.00000 -0.00001 0.00000 -0.00001 2.09743 A51 2.08876 0.00000 -0.00001 0.00000 -0.00001 2.08875 A52 2.11013 0.00000 0.00001 0.00000 0.00001 2.11014 A53 2.09279 -0.00000 0.00009 0.00000 0.00009 2.09287 A54 2.08027 0.00000 -0.00009 0.00000 -0.00009 2.08018 A55 2.01602 -0.00000 0.00017 0.00000 0.00017 2.01620 A56 2.11135 0.00000 0.00020 0.00000 0.00020 2.11155 A57 2.15581 -0.00000 -0.00038 0.00000 -0.00038 2.15543 A58 1.99284 0.00001 0.00029 0.00000 0.00029 1.99313 A59 1.88087 -0.00000 -0.00016 0.00000 -0.00016 1.88071 A60 1.89798 -0.00001 0.00005 0.00000 0.00005 1.89803 A61 1.90540 -0.00001 -0.00020 0.00000 -0.00020 1.90520 A62 1.91011 0.00001 0.00011 0.00000 0.00011 1.91022 A63 1.87286 0.00000 -0.00012 0.00000 -0.00012 1.87274 A64 2.10833 -0.00000 0.00044 0.00000 0.00044 2.10877 A65 2.09967 0.00000 -0.00040 0.00000 -0.00040 2.09927 A66 2.07431 -0.00000 -0.00006 0.00000 -0.00006 2.07426 A67 2.10449 0.00000 -0.00004 0.00000 -0.00004 2.10445 A68 2.09192 0.00000 0.00003 0.00000 0.00003 2.09195 A69 2.08677 -0.00000 0.00002 0.00000 0.00002 2.08679 A70 2.09728 -0.00000 0.00009 0.00000 0.00009 2.09737 A71 2.09105 -0.00000 0.00001 0.00000 0.00001 2.09106 A72 2.09485 0.00000 -0.00010 0.00000 -0.00010 2.09475 A73 2.08881 -0.00000 -0.00002 0.00000 -0.00002 2.08879 A74 2.09652 0.00000 -0.00003 0.00000 -0.00003 2.09649 A75 2.09785 -0.00000 0.00005 0.00000 0.00005 2.09790 A76 2.09449 0.00000 -0.00006 0.00000 -0.00006 2.09443 A77 2.09760 -0.00000 0.00009 0.00000 0.00009 2.09769 A78 2.09109 0.00000 -0.00003 0.00000 -0.00003 2.09106 A79 2.10698 0.00000 0.00009 0.00000 0.00009 2.10707 A80 2.08778 -0.00000 -0.00003 0.00000 -0.00003 2.08775 A81 2.08842 -0.00000 -0.00006 0.00000 -0.00006 2.08836 A82 2.09367 0.00001 -0.00041 0.00000 -0.00041 2.09325 A83 2.12176 0.00001 0.00036 0.00000 0.00036 2.12212 A84 2.06760 -0.00001 0.00004 0.00000 0.00004 2.06764 A85 2.06851 0.00000 0.00065 0.00000 0.00065 2.06916 A86 2.12474 0.00000 -0.00077 0.00000 -0.00077 2.12397 A87 2.08542 -0.00000 0.00010 0.00000 0.00010 2.08552 A88 2.09847 0.00000 -0.00007 0.00000 -0.00007 2.09839 A89 2.08674 -0.00000 0.00018 0.00000 0.00018 2.08692 A90 2.09797 0.00000 -0.00010 0.00000 -0.00010 2.09787 A91 2.09597 0.00000 0.00002 0.00000 0.00002 2.09600 A92 2.09056 0.00000 -0.00007 0.00000 -0.00007 2.09049 A93 2.09662 -0.00000 0.00005 0.00000 0.00005 2.09668 A94 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A95 2.09571 -0.00000 0.00001 0.00000 0.00001 2.09573 A96 2.09524 0.00000 -0.00002 0.00000 -0.00002 2.09522 A97 2.09670 0.00000 -0.00001 0.00000 -0.00001 2.09669 A98 2.09727 0.00000 0.00000 0.00000 0.00000 2.09728 A99 2.08922 -0.00000 0.00001 0.00000 0.00001 2.08922 A100 2.09723 0.00000 -0.00004 0.00000 -0.00004 2.09719 A101 2.09705 0.00000 -0.00018 0.00000 -0.00018 2.09687 A102 2.08882 -0.00000 0.00022 0.00000 0.00022 2.08904 D1 -1.03276 -0.00000 0.00049 0.00000 0.00049 -1.03227 D2 1.06071 0.00000 0.00045 0.00000 0.00045 1.06116 D3 -3.11363 0.00000 0.00033 0.00000 0.00033 -3.11330 D4 1.08036 -0.00000 0.00055 0.00000 0.00055 1.08090 D5 -3.10936 0.00000 0.00051 0.00000 0.00051 -3.10886 D6 -1.00051 -0.00000 0.00039 0.00000 0.00039 -1.00013 D7 3.11385 -0.00000 0.00049 0.00000 0.00049 3.11434 D8 -1.07587 -0.00000 0.00045 0.00000 0.00045 -1.07542 D9 1.03298 -0.00000 0.00034 0.00000 0.00034 1.03332 D10 3.13261 -0.00000 0.00080 0.00000 0.00080 3.13341 D11 -1.04468 -0.00000 0.00093 0.00000 0.00093 -1.04375 D12 1.05026 -0.00000 0.00090 0.00000 0.00090 1.05115 D13 1.01896 0.00000 0.00073 0.00000 0.00073 1.01968 D14 3.12485 0.00000 0.00086 0.00000 0.00086 3.12570 D15 -1.06340 0.00000 0.00082 0.00000 0.00082 -1.06258 D16 -1.01369 -0.00000 0.00068 0.00000 0.00068 -1.01301 D17 1.09221 -0.00000 0.00081 0.00000 0.00081 1.09301 D18 -3.09604 -0.00000 0.00078 0.00000 0.00078 -3.09527 D19 3.13659 -0.00000 0.00038 0.00000 0.00038 3.13697 D20 -1.05863 -0.00000 0.00042 0.00000 0.00042 -1.05821 D21 1.02722 -0.00000 0.00041 0.00000 0.00041 1.02763 D22 -1.02257 -0.00000 0.00044 0.00000 0.00044 -1.02213 D23 1.06539 -0.00000 0.00048 0.00000 0.00048 1.06587 D24 -3.13195 -0.00000 0.00047 0.00000 0.00047 -3.13148 D25 1.05645 0.00000 0.00052 0.00000 0.00052 1.05697 D26 -3.13877 0.00000 0.00056 0.00000 0.00056 -3.13821 D27 -1.05292 0.00000 0.00055 0.00000 0.00055 -1.05237 D28 1.09395 0.00000 0.00019 0.00000 0.00019 1.09414 D29 -1.91337 0.00000 0.00155 0.00000 0.00155 -1.91182 D30 -1.04605 0.00000 0.00022 0.00000 0.00022 -1.04583 D31 2.22982 -0.00000 0.00158 0.00000 0.00158 2.23140 D32 -3.11696 -0.00000 0.00017 0.00000 0.00017 -3.11679 D33 0.15891 -0.00000 0.00153 0.00000 0.00153 0.16044 D34 -3.10983 0.00000 0.00132 0.00000 0.00132 -3.10852 D35 0.00886 0.00000 0.00066 0.00000 0.00066 0.00952 D36 -0.09928 0.00000 -0.00002 0.00000 -0.00002 -0.09930 D37 3.01941 0.00000 -0.00067 0.00000 -0.00067 3.01874 D38 1.49098 -0.00000 -0.00035 0.00000 -0.00035 1.49063 D39 -0.84062 -0.00000 0.00010 0.00000 0.00010 -0.84051 D40 -2.80740 -0.00000 -0.00026 0.00000 -0.00026 -2.80766 D41 -1.62940 0.00000 0.00026 0.00000 0.00026 -1.62915 D42 2.32218 0.00000 0.00071 0.00000 0.00071 2.32289 D43 0.35540 0.00000 0.00035 0.00000 0.00035 0.35575 D44 -0.05691 -0.00000 0.00411 0.00000 0.00411 -0.05280 D45 3.01972 -0.00000 0.00377 0.00000 0.00377 3.02349 D46 2.30586 0.00000 0.00398 0.00000 0.00398 2.30985 D47 -0.90070 0.00000 0.00365 0.00000 0.00365 -0.89705 D48 -1.99699 -0.00000 0.00397 0.00000 0.00397 -1.99302 D49 1.07963 -0.00000 0.00364 0.00000 0.00364 1.08327 D50 -1.75586 -0.00000 -0.00154 0.00000 -0.00154 -1.75740 D51 1.38832 -0.00000 -0.00051 0.00000 -0.00051 1.38780 D52 2.19053 0.00000 -0.00109 0.00000 -0.00109 2.18944 D53 -0.94848 0.00000 -0.00007 0.00000 -0.00007 -0.94855 D54 0.18887 0.00000 -0.00110 0.00000 -0.00110 0.18777 D55 -2.95014 0.00000 -0.00008 0.00000 -0.00008 -2.95022 D56 3.08876 0.00000 -0.00024 0.00000 -0.00024 3.08852 D57 -0.05933 0.00000 0.00001 0.00000 0.00001 -0.05932 D58 0.01204 0.00000 0.00009 0.00000 0.00009 0.01212 D59 -3.13605 0.00000 0.00033 0.00000 0.00033 -3.13572 D60 -3.09619 -0.00000 0.00036 0.00000 0.00036 -3.09584 D61 0.04370 0.00000 0.00041 0.00000 0.00041 0.04410 D62 -0.01681 -0.00000 0.00002 0.00000 0.00002 -0.01678 D63 3.12308 -0.00000 0.00007 0.00000 0.00007 3.12316 D64 -0.00039 -0.00000 -0.00012 0.00000 -0.00012 -0.00051 D65 3.13689 -0.00000 -0.00005 0.00000 -0.00005 3.13684 D66 -3.13558 -0.00000 -0.00036 0.00000 -0.00036 -3.13594 D67 0.00170 -0.00000 -0.00029 0.00000 -0.00029 0.00141 D68 -0.00676 -0.00000 0.00004 0.00000 0.00004 -0.00672 D69 3.13838 0.00000 -0.00004 0.00000 -0.00004 3.13834 D70 3.13918 -0.00000 -0.00003 0.00000 -0.00003 3.13914 D71 0.00113 0.00000 -0.00011 0.00000 -0.00011 0.00102 D72 0.00204 0.00000 0.00007 0.00000 0.00007 0.00211 D73 -3.13252 0.00000 -0.00012 0.00000 -0.00012 -3.13264 D74 3.14009 -0.00000 0.00015 0.00000 0.00015 3.14024 D75 0.00554 0.00000 -0.00005 0.00000 -0.00005 0.00549 D76 0.00991 0.00000 -0.00011 0.00000 -0.00011 0.00981 D77 -3.12999 -0.00000 -0.00016 0.00000 -0.00016 -3.13014 D78 -3.13868 -0.00000 0.00009 0.00000 0.00009 -3.13859 D79 0.00460 -0.00000 0.00004 0.00000 0.00004 0.00464 D80 1.11071 0.00001 0.00109 0.00000 0.00109 1.11179 D81 -3.05264 0.00000 0.00091 0.00000 0.00091 -3.05173 D82 -1.02777 -0.00000 0.00071 0.00000 0.00071 -1.02706 D83 -2.03355 0.00001 0.00004 0.00000 0.00004 -2.03351 D84 0.08629 0.00000 -0.00014 0.00000 -0.00014 0.08616 D85 2.11116 0.00000 -0.00034 0.00000 -0.00034 2.11082 D86 2.90102 0.00000 -0.00131 0.00000 -0.00131 2.89971 D87 -0.22118 0.00000 -0.00047 0.00000 -0.00047 -0.22164 D88 -0.23777 0.00000 -0.00021 0.00000 -0.00021 -0.23798 D89 2.92321 -0.00000 0.00064 0.00000 0.00064 2.92385 D90 1.10962 0.00000 -0.00401 0.00000 -0.00401 1.10561 D91 -2.07736 -0.00000 -0.00437 0.00000 -0.00437 -2.08173 D92 -0.99662 0.00000 -0.00385 0.00000 -0.00385 -1.00048 D93 2.09959 0.00000 -0.00421 0.00000 -0.00421 2.09537 D94 -3.04172 0.00000 -0.00366 0.00000 -0.00366 -3.04538 D95 0.05449 -0.00000 -0.00402 0.00000 -0.00402 0.05047 D96 3.09981 0.00000 -0.00028 0.00000 -0.00028 3.09952 D97 -0.04047 0.00000 -0.00029 0.00000 -0.00029 -0.04076 D98 0.00295 0.00000 0.00008 0.00000 0.00008 0.00303 D99 -3.13733 0.00000 0.00007 0.00000 0.00007 -3.13725 D100 -3.09838 -0.00000 0.00017 0.00000 0.00017 -3.09821 D101 0.03886 -0.00000 0.00039 0.00000 0.00039 0.03926 D102 -0.00130 -0.00000 -0.00017 0.00000 -0.00017 -0.00147 D103 3.13595 -0.00000 0.00005 0.00000 0.00005 3.13600 D104 -0.00240 0.00000 -0.00006 0.00000 -0.00006 -0.00246 D105 -3.14023 0.00000 0.00023 0.00000 0.00023 -3.14000 D106 3.13788 -0.00000 -0.00005 0.00000 -0.00005 3.13783 D107 0.00005 -0.00000 0.00023 0.00000 0.00023 0.00028 D108 0.00016 -0.00000 0.00012 0.00000 0.00012 0.00027 D109 -3.14115 0.00000 0.00024 0.00000 0.00024 -3.14091 D110 3.13798 -0.00000 -0.00017 0.00000 -0.00017 3.13781 D111 -0.00333 -0.00000 -0.00004 0.00000 -0.00004 -0.00337 D112 0.00148 0.00000 -0.00020 0.00000 -0.00020 0.00128 D113 3.14090 0.00000 -0.00012 0.00000 -0.00012 3.14078 D114 -3.14039 -0.00000 -0.00033 0.00000 -0.00033 -3.14072 D115 -0.00097 -0.00000 -0.00025 0.00000 -0.00025 -0.00122 D116 -0.00091 0.00000 0.00023 0.00000 0.00023 -0.00067 D117 -3.13815 0.00000 0.00001 0.00000 0.00001 -3.13814 D118 -3.14033 0.00000 0.00015 0.00000 0.00015 -3.14018 D119 0.00561 -0.00000 -0.00007 0.00000 -0.00007 0.00553 D120 2.22177 -0.00000 -0.00317 0.00000 -0.00317 2.21861 D121 -1.02237 -0.00000 -0.00336 0.00000 -0.00336 -1.02573 D122 -0.93862 -0.00000 -0.00399 0.00000 -0.00399 -0.94260 D123 2.10042 -0.00000 -0.00417 0.00000 -0.00417 2.09625 D124 3.06557 0.00000 -0.00026 0.00000 -0.00026 3.06531 D125 -0.07872 0.00000 -0.00006 0.00000 -0.00006 -0.07878 D126 0.02416 0.00000 -0.00002 0.00000 -0.00002 0.02414 D127 -3.12012 0.00000 0.00018 0.00000 0.00018 -3.11994 D128 -3.04159 -0.00000 -0.00011 0.00000 -0.00011 -3.04170 D129 0.08560 0.00000 0.00007 0.00000 0.00007 0.08567 D130 -0.00352 -0.00000 -0.00027 0.00000 -0.00027 -0.00379 D131 3.12367 -0.00000 -0.00009 0.00000 -0.00009 3.12358 D132 -0.02550 0.00000 0.00028 0.00000 0.00028 -0.02522 D133 3.12393 0.00000 0.00012 0.00000 0.00012 3.12404 D134 3.11880 0.00000 0.00007 0.00000 0.00007 3.11888 D135 -0.01496 0.00000 -0.00009 0.00000 -0.00009 -0.01504 D136 0.00605 -0.00000 -0.00023 0.00000 -0.00023 0.00581 D137 -3.13128 -0.00000 -0.00018 0.00000 -0.00018 -3.13147 D138 3.13978 -0.00000 -0.00007 0.00000 -0.00007 3.13971 D139 0.00245 -0.00000 -0.00002 0.00000 -0.00002 0.00243 D140 0.01459 0.00000 -0.00006 0.00000 -0.00006 0.01453 D141 -3.12810 -0.00000 0.00011 0.00000 0.00011 -3.12798 D142 -3.13126 0.00000 -0.00011 0.00000 -0.00011 -3.13137 D143 0.00924 -0.00000 0.00006 0.00000 0.00006 0.00930 D144 -0.01582 0.00000 0.00031 0.00000 0.00031 -0.01551 D145 3.14011 -0.00000 0.00014 0.00000 0.00014 3.14024 D146 3.12686 0.00000 0.00014 0.00000 0.00014 3.12700 D147 -0.00039 0.00000 -0.00004 0.00000 -0.00004 -0.00043 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.022993 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-7.147668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.936449 0.009256 2.058675 2 6 0 -4.027285 -1.067755 1.944085 3 1 0 -4.837864 -0.850142 2.643200 4 1 0 -4.440218 -1.100045 0.936453 5 1 0 -3.623403 -2.052667 2.189368 6 6 0 -3.513036 1.399217 1.753187 7 1 0 -2.739053 2.164083 1.843049 8 1 0 -3.926054 1.439802 0.746440 9 1 0 -4.307953 1.630794 2.465509 10 6 0 -2.344548 -0.003409 3.473957 11 1 0 -1.562217 0.751997 3.578619 12 1 0 -3.125339 0.211929 4.204678 13 1 0 -1.917376 -0.980495 3.713266 14 7 0 -1.810972 -0.295822 1.139662 15 6 0 -1.864510 -0.361560 -0.198495 16 6 0 -0.552287 -0.744908 -0.936401 17 6 0 -0.334754 -2.256276 -1.046397 18 6 0 -1.203479 -3.185237 -0.476726 19 6 0 -1.000470 -4.552018 -0.655504 20 6 0 0.074941 -5.009885 -1.407802 21 6 0 0.943807 -4.089117 -1.988449 22 6 0 0.735712 -2.726280 -1.812976 23 1 0 1.415151 -2.023471 -2.280607 24 1 0 1.781519 -4.431553 -2.584362 25 1 0 0.234375 -6.072743 -1.544216 26 1 0 -1.685545 -5.257212 -0.200034 27 1 0 -2.044796 -2.853876 0.117539 28 7 0 0.676705 -0.015064 -0.531505 29 6 0 1.090885 1.081419 -1.430323 30 6 0 0.096747 2.223017 -1.517103 31 6 0 -0.208048 2.994095 -0.392307 32 6 0 -1.081970 4.070288 -0.488672 33 6 0 -1.662634 4.393585 -1.713787 34 6 0 -1.363552 3.633853 -2.839276 35 6 0 -0.488456 2.554479 -2.738762 36 1 0 -0.256626 1.967676 -3.620918 37 1 0 -1.810841 3.877371 -3.795622 38 1 0 -2.343369 5.233182 -1.788111 39 1 0 -1.308412 4.660713 0.391177 40 1 0 0.240747 2.753519 0.564797 41 1 0 2.041610 1.463323 -1.070550 42 1 0 1.262101 0.671694 -2.428142 43 6 0 1.356317 -0.359439 0.594869 44 6 0 2.744772 0.167637 0.823528 45 6 0 3.023156 0.813982 2.029701 46 6 0 4.316706 1.234470 2.316030 47 6 0 5.347637 0.985934 1.413298 48 6 0 5.079186 0.321535 0.220017 49 6 0 3.781098 -0.078737 -0.079607 50 1 0 3.579984 -0.594210 -1.010867 51 1 0 5.879684 0.114608 -0.479751 52 1 0 6.357396 1.305443 1.640952 53 1 0 4.521291 1.749647 3.246695 54 1 0 2.224128 0.987676 2.739841 55 8 0 0.867740 -1.121149 1.439664 56 1 0 -0.750739 -0.392280 -1.948044 57 8 0 -2.873541 -0.165508 -0.878039 58 1 0 -0.928808 -0.594164 1.550976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558033 0.1450411 0.1099069 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.6510111689 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000748 0.000626 0.001917 Ang= -0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47928027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3762 84. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 5.42D-14 for 3199 3143. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975825 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000017373 -0.000033737 0.000010484 2 6 -0.000003715 0.000010517 0.000010697 3 1 0.000005832 -0.000004861 -0.000012747 4 1 0.000012096 -0.000005762 -0.000011898 5 1 0.000007271 -0.000003240 -0.000001820 6 6 0.000015722 0.000008755 -0.000007313 7 1 0.000003173 0.000003671 0.000006710 8 1 0.000002625 -0.000010242 -0.000005891 9 1 0.000015775 0.000019578 -0.000001965 10 6 -0.000016479 0.000023558 0.000024065 11 1 0.000000536 0.000004345 -0.000005158 12 1 0.000007750 -0.000000558 -0.000004024 13 1 -0.000000010 0.000003760 0.000005613 14 7 -0.000020652 -0.000019965 -0.000024546 15 6 -0.000041101 -0.000065018 -0.000028880 16 6 -0.000004908 -0.000010660 0.000002279 17 6 0.000014523 0.000013704 0.000033710 18 6 0.000004802 -0.000005860 0.000003752 19 6 -0.000019099 -0.000011219 0.000006531 20 6 0.000017026 0.000000883 0.000007060 21 6 0.000006650 -0.000001341 -0.000012273 22 6 -0.000025676 0.000004534 -0.000012786 23 1 0.000017622 -0.000010755 0.000008219 24 1 -0.000000494 0.000002047 0.000005688 25 1 0.000004051 0.000001591 0.000006011 26 1 -0.000003337 -0.000005364 0.000003071 27 1 -0.000006081 -0.000002796 -0.000008307 28 7 0.000029232 -0.000004245 -0.000009130 29 6 0.000064209 0.000012172 -0.000027832 30 6 -0.000053194 0.000019137 0.000029225 31 6 -0.000037750 -0.000029201 0.000011924 32 6 0.000020038 0.000022429 -0.000020804 33 6 -0.000006974 -0.000002469 0.000000198 34 6 0.000001475 -0.000010032 -0.000025009 35 6 0.000005262 -0.000017919 0.000034036 36 1 0.000005684 -0.000012746 0.000007622 37 1 0.000004676 0.000003032 -0.000003727 38 1 -0.000001513 0.000003213 0.000010262 39 1 -0.000000352 -0.000009200 0.000004212 40 1 0.000002659 -0.000006553 -0.000004101 41 1 -0.000007775 -0.000005439 -0.000008441 42 1 0.000001694 0.000023480 0.000017655 43 6 -0.000014303 -0.000030652 0.000045241 44 6 -0.000019631 -0.000015043 -0.000017770 45 6 0.000009714 -0.000030922 -0.000024505 46 6 0.000021380 0.000021433 0.000028658 47 6 -0.000040523 0.000002757 0.000006251 48 6 0.000005278 -0.000029535 -0.000022668 49 6 0.000018705 0.000025667 0.000019413 50 1 -0.000001199 0.000001136 -0.000015397 51 1 -0.000001007 0.000001108 -0.000003767 52 1 -0.000000768 -0.000002155 -0.000001513 53 1 -0.000003992 -0.000002530 -0.000005292 54 1 0.000001415 0.000008960 0.000007673 55 8 -0.000011529 0.000065840 -0.000009835 56 1 0.000006443 0.000013272 -0.000014088 57 8 -0.000008152 0.000039899 -0.000020213 58 1 -0.000000477 0.000039539 0.000015440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065840 RMS 0.000018068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109495 RMS 0.000019687 Search for a local minimum. Step number 69 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -9.94D-07 DEPred=-7.15D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.67D-02 DXMaxT set to 5.00D-02 ITU= 0 0 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 0 ITU= 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 1 ITU= 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00093 0.00238 0.00280 0.00350 0.00380 Eigenvalues --- 0.00403 0.00449 0.00799 0.00972 0.01272 Eigenvalues --- 0.01562 0.01604 0.01799 0.01933 0.01989 Eigenvalues --- 0.02062 0.02196 0.02243 0.02253 0.02262 Eigenvalues --- 0.02275 0.02285 0.02292 0.02294 0.02297 Eigenvalues --- 0.02300 0.02301 0.02303 0.02305 0.02307 Eigenvalues --- 0.02309 0.02311 0.02313 0.02317 0.02335 Eigenvalues --- 0.02350 0.02373 0.02507 0.02707 0.03388 Eigenvalues --- 0.03692 0.04649 0.04913 0.05408 0.05485 Eigenvalues --- 0.05536 0.05629 0.05649 0.05680 0.05687 Eigenvalues --- 0.05789 0.06088 0.06278 0.06435 0.06721 Eigenvalues --- 0.07288 0.07573 0.10058 0.14115 0.15124 Eigenvalues --- 0.15250 0.15618 0.15674 0.15793 0.15829 Eigenvalues --- 0.15897 0.15945 0.15962 0.15986 0.15988 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16008 0.16009 0.16016 0.16023 0.16035 Eigenvalues --- 0.16054 0.16092 0.16174 0.16229 0.16315 Eigenvalues --- 0.16537 0.20143 0.20868 0.21695 0.21990 Eigenvalues --- 0.22009 0.22027 0.22076 0.22288 0.22417 Eigenvalues --- 0.23021 0.23383 0.23567 0.23964 0.24838 Eigenvalues --- 0.25242 0.25652 0.27237 0.27576 0.27712 Eigenvalues --- 0.29231 0.29422 0.29851 0.30335 0.31608 Eigenvalues --- 0.31826 0.32690 0.33817 0.33842 0.34193 Eigenvalues --- 0.34847 0.34971 0.35052 0.35075 0.35113 Eigenvalues --- 0.35178 0.35188 0.35222 0.35404 0.35481 Eigenvalues --- 0.35801 0.35855 0.35943 0.35960 0.35965 Eigenvalues --- 0.35986 0.35992 0.36005 0.36011 0.36014 Eigenvalues --- 0.36020 0.36033 0.36061 0.36153 0.36352 Eigenvalues --- 0.36742 0.39109 0.41107 0.42452 0.43115 Eigenvalues --- 0.43523 0.43645 0.43729 0.43916 0.44649 Eigenvalues --- 0.45183 0.46110 0.47090 0.47827 0.48017 Eigenvalues --- 0.48083 0.48198 0.48345 0.48499 0.48519 Eigenvalues --- 0.48737 0.49891 0.50492 0.55855 0.59575 Eigenvalues --- 0.74713 0.91741 0.94458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.11683498D-06. DIIS inversion failure, remove point 10. 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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01577 1.71722 -0.73706 0.00406 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00464565 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90490 -0.00001 -0.00006 0.00000 -0.00006 2.90484 R2 2.90168 0.00003 0.00011 -0.00001 0.00010 2.90178 R3 2.89907 -0.00004 -0.00014 -0.00001 -0.00015 2.89892 R4 2.80569 0.00006 0.00016 0.00001 0.00018 2.80587 R5 2.06418 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R6 2.05874 -0.00002 -0.00006 -0.00000 -0.00006 2.05868 R7 2.06434 0.00000 0.00000 -0.00000 0.00000 2.06434 R8 2.06331 -0.00001 -0.00003 -0.00000 -0.00004 2.06327 R9 2.05778 -0.00001 -0.00001 -0.00000 -0.00002 2.05776 R10 2.06398 0.00001 0.00003 0.00001 0.00004 2.06402 R11 2.06459 0.00000 0.00002 -0.00000 0.00002 2.06461 R12 2.06141 0.00000 0.00001 0.00000 0.00002 2.06143 R13 2.06529 -0.00000 -0.00000 -0.00000 -0.00000 2.06529 R14 2.53382 0.00001 0.00004 0.00000 0.00004 2.53386 R15 1.92381 -0.00004 -0.00012 -0.00001 -0.00013 1.92369 R16 2.93571 -0.00003 -0.00008 0.00001 -0.00007 2.93563 R17 2.32855 0.00002 0.00003 0.00000 0.00003 2.32858 R18 2.89298 0.00002 -0.00007 0.00002 -0.00005 2.89293 R19 2.80739 -0.00002 0.00012 0.00003 0.00015 2.80755 R20 2.05898 0.00001 -0.00002 0.00000 -0.00001 2.05897 R21 2.63356 0.00001 -0.00000 -0.00001 -0.00001 2.63355 R22 2.64186 0.00001 0.00005 0.00001 0.00006 2.64192 R23 2.63294 0.00002 0.00004 0.00001 0.00005 2.63299 R24 2.04472 -0.00001 -0.00002 -0.00000 -0.00003 2.04470 R25 2.62672 -0.00002 -0.00003 -0.00001 -0.00004 2.62668 R26 2.04761 0.00000 0.00001 0.00000 0.00001 2.04762 R27 2.63201 0.00001 0.00002 0.00001 0.00003 2.63204 R28 2.04728 -0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.62626 -0.00001 -0.00002 -0.00001 -0.00003 2.62622 R30 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04766 R31 2.04777 -0.00002 -0.00003 -0.00001 -0.00004 2.04773 R32 2.79123 -0.00003 0.00005 0.00002 0.00007 2.79130 R33 2.56974 -0.00003 -0.00001 -0.00002 -0.00003 2.56971 R34 2.86534 -0.00005 -0.00011 -0.00002 -0.00013 2.86521 R35 2.05204 0.00001 -0.00002 -0.00000 -0.00002 2.05202 R36 2.06390 0.00001 0.00005 -0.00001 0.00005 2.06394 R37 2.64064 -0.00002 -0.00005 0.00001 -0.00004 2.64060 R38 2.63532 -0.00003 -0.00004 -0.00001 -0.00006 2.63527 R39 2.62612 0.00001 0.00005 -0.00000 0.00005 2.62617 R40 2.04871 0.00001 0.00003 -0.00001 0.00002 2.04874 R41 2.63385 0.00000 -0.00002 0.00000 -0.00001 2.63383 R42 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04755 R43 2.62758 0.00000 0.00001 -0.00000 0.00000 2.62758 R44 2.04741 0.00000 0.00001 0.00000 0.00001 2.04742 R45 2.63273 0.00000 -0.00002 0.00000 -0.00002 2.63271 R46 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 R47 2.04953 -0.00001 -0.00001 -0.00000 -0.00002 2.04951 R48 2.83956 0.00003 0.00011 0.00001 0.00012 2.83968 R49 2.33944 -0.00006 -0.00005 0.00001 -0.00003 2.33940 R50 2.63894 0.00001 0.00014 -0.00000 0.00014 2.63908 R51 2.63908 0.00000 -0.00005 0.00001 -0.00004 2.63904 R52 2.62670 -0.00002 -0.00011 0.00000 -0.00011 2.62658 R53 2.04659 0.00001 -0.00001 0.00000 -0.00000 2.04659 R54 2.63175 0.00002 0.00009 -0.00000 0.00009 2.63185 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63033 -0.00002 -0.00011 0.00000 -0.00011 2.63022 R57 2.04713 0.00000 0.00001 -0.00000 0.00001 2.04714 R58 2.62871 0.00002 0.00010 -0.00000 0.00009 2.62880 R59 2.04692 0.00000 0.00000 0.00000 0.00000 2.04693 R60 2.04702 -0.00001 -0.00007 -0.00000 -0.00007 2.04695 A1 1.93149 0.00000 -0.00001 0.00001 -0.00000 1.93149 A2 1.91429 -0.00001 -0.00004 -0.00004 -0.00008 1.91420 A3 1.92604 0.00001 0.00012 -0.00000 0.00012 1.92616 A4 1.91335 0.00000 0.00002 -0.00001 0.00000 1.91335 A5 1.92571 -0.00000 -0.00008 0.00004 -0.00004 1.92567 A6 1.85133 -0.00000 -0.00001 0.00001 -0.00000 1.85133 A7 1.91697 -0.00002 -0.00016 -0.00001 -0.00018 1.91680 A8 1.93765 -0.00000 0.00002 0.00000 0.00003 1.93768 A9 1.93113 0.00000 0.00002 -0.00001 0.00000 1.93114 A10 1.89294 0.00001 0.00012 0.00000 0.00012 1.89307 A11 1.88627 0.00000 -0.00005 0.00001 -0.00004 1.88623 A12 1.89767 0.00001 0.00006 0.00001 0.00007 1.89774 A13 1.93004 0.00000 0.00005 -0.00002 0.00004 1.93007 A14 1.93917 -0.00001 -0.00012 -0.00001 -0.00013 1.93904 A15 1.91290 0.00003 0.00019 0.00004 0.00023 1.91313 A16 1.89531 -0.00000 -0.00006 0.00001 -0.00005 1.89526 A17 1.88990 -0.00001 -0.00005 -0.00002 -0.00007 1.88983 A18 1.89548 -0.00001 -0.00002 -0.00001 -0.00003 1.89546 A19 1.93793 -0.00000 0.00001 -0.00001 0.00000 1.93794 A20 1.91791 0.00001 0.00004 0.00000 0.00005 1.91796 A21 1.93927 -0.00001 -0.00001 -0.00001 -0.00002 1.93925 A22 1.88796 -0.00000 -0.00006 0.00000 -0.00006 1.88790 A23 1.89367 0.00001 0.00002 0.00001 0.00003 1.89370 A24 1.88554 -0.00000 -0.00001 0.00001 -0.00000 1.88553 A25 2.21124 0.00003 0.00015 0.00003 0.00018 2.21142 A26 2.05669 -0.00000 0.00005 0.00000 0.00005 2.05675 A27 2.00805 -0.00003 -0.00004 -0.00003 -0.00008 2.00797 A28 2.04027 0.00004 0.00014 0.00004 0.00018 2.04045 A29 2.18373 0.00000 -0.00008 -0.00001 -0.00008 2.18365 A30 2.05895 -0.00005 -0.00006 -0.00003 -0.00009 2.05887 A31 1.97988 0.00005 0.00027 -0.00000 0.00027 1.98015 A32 2.03543 -0.00006 -0.00029 0.00002 -0.00027 2.03516 A33 1.77962 -0.00001 -0.00018 0.00000 -0.00017 1.77945 A34 1.96822 0.00003 0.00030 -0.00000 0.00029 1.96851 A35 1.85322 -0.00000 -0.00009 0.00001 -0.00008 1.85314 A36 1.81804 -0.00001 -0.00011 -0.00002 -0.00014 1.81791 A37 2.14139 0.00004 0.00035 -0.00002 0.00033 2.14172 A38 2.07157 -0.00003 -0.00036 0.00002 -0.00033 2.07124 A39 2.06843 -0.00001 0.00002 -0.00001 0.00002 2.06845 A40 2.10670 0.00000 -0.00002 0.00001 -0.00002 2.10669 A41 2.10024 -0.00000 -0.00007 0.00000 -0.00007 2.10018 A42 2.07622 0.00000 0.00009 -0.00001 0.00008 2.07630 A43 2.10053 -0.00000 -0.00002 -0.00000 -0.00002 2.10051 A44 2.08561 0.00001 0.00007 0.00000 0.00007 2.08569 A45 2.09703 -0.00001 -0.00005 0.00000 -0.00005 2.09698 A46 2.08347 0.00001 0.00006 -0.00000 0.00006 2.08352 A47 2.10038 -0.00001 -0.00007 0.00001 -0.00006 2.10031 A48 2.09934 0.00000 0.00001 -0.00001 0.00000 2.09934 A49 2.09698 0.00000 -0.00004 0.00000 -0.00004 2.09695 A50 2.09743 -0.00000 -0.00000 -0.00001 -0.00001 2.09742 A51 2.08875 0.00000 0.00004 0.00001 0.00005 2.08880 A52 2.11014 0.00000 0.00000 -0.00000 0.00000 2.11014 A53 2.09287 -0.00001 -0.00013 0.00001 -0.00013 2.09275 A54 2.08018 0.00001 0.00013 -0.00001 0.00013 2.08030 A55 2.01620 -0.00010 -0.00017 -0.00003 -0.00020 2.01600 A56 2.11155 -0.00001 -0.00019 -0.00000 -0.00019 2.11136 A57 2.15543 0.00011 0.00036 0.00003 0.00039 2.15582 A58 1.99313 -0.00011 -0.00027 0.00003 -0.00024 1.99289 A59 1.88071 0.00004 0.00014 -0.00001 0.00014 1.88084 A60 1.89803 0.00003 -0.00010 -0.00001 -0.00011 1.89792 A61 1.90520 0.00004 0.00021 -0.00001 0.00020 1.90540 A62 1.91022 0.00001 -0.00008 0.00000 -0.00007 1.91015 A63 1.87274 -0.00001 0.00011 -0.00001 0.00011 1.87285 A64 2.10877 -0.00006 -0.00042 -0.00001 -0.00042 2.10834 A65 2.09927 0.00004 0.00039 0.00001 0.00039 2.09967 A66 2.07426 0.00002 0.00005 -0.00000 0.00004 2.07430 A67 2.10445 0.00000 0.00005 0.00000 0.00005 2.10450 A68 2.09195 -0.00000 -0.00001 0.00000 -0.00001 2.09194 A69 2.08679 -0.00000 -0.00004 -0.00000 -0.00004 2.08674 A70 2.09737 -0.00002 -0.00009 -0.00000 -0.00009 2.09728 A71 2.09106 0.00000 -0.00002 0.00000 -0.00002 2.09103 A72 2.09475 0.00002 0.00012 -0.00000 0.00012 2.09486 A73 2.08879 -0.00000 0.00002 -0.00000 0.00001 2.08881 A74 2.09649 0.00001 0.00006 0.00001 0.00007 2.09656 A75 2.09790 -0.00001 -0.00007 -0.00001 -0.00009 2.09782 A76 2.09443 0.00001 0.00006 0.00000 0.00007 2.09450 A77 2.09769 -0.00001 -0.00010 -0.00001 -0.00010 2.09759 A78 2.09106 0.00000 0.00003 0.00000 0.00004 2.09110 A79 2.10707 -0.00001 -0.00008 0.00000 -0.00008 2.10699 A80 2.08775 -0.00000 0.00003 -0.00001 0.00002 2.08777 A81 2.08836 0.00002 0.00005 0.00001 0.00006 2.08842 A82 2.09325 0.00007 0.00041 0.00002 0.00043 2.09369 A83 2.12212 -0.00007 -0.00033 0.00000 -0.00033 2.12179 A84 2.06764 0.00000 -0.00007 -0.00002 -0.00009 2.06755 A85 2.06916 -0.00003 -0.00063 0.00001 -0.00062 2.06854 A86 2.12397 0.00003 0.00075 0.00000 0.00075 2.12472 A87 2.08552 -0.00001 -0.00010 -0.00001 -0.00011 2.08541 A88 2.09839 0.00000 0.00007 0.00001 0.00008 2.09847 A89 2.08692 -0.00001 -0.00018 -0.00000 -0.00019 2.08673 A90 2.09787 0.00001 0.00011 -0.00000 0.00011 2.09798 A91 2.09600 0.00000 -0.00002 0.00000 -0.00002 2.09598 A92 2.09049 0.00001 0.00009 0.00000 0.00009 2.09057 A93 2.09668 -0.00001 -0.00006 -0.00000 -0.00007 2.09661 A94 2.09223 0.00000 -0.00000 -0.00001 -0.00001 2.09222 A95 2.09573 -0.00000 -0.00003 0.00000 -0.00003 2.09570 A96 2.09522 -0.00000 0.00003 0.00001 0.00004 2.09526 A97 2.09669 -0.00000 0.00001 0.00000 0.00001 2.09670 A98 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09728 A99 2.08922 0.00001 -0.00001 0.00000 -0.00001 2.08921 A100 2.09719 0.00000 0.00003 0.00001 0.00004 2.09723 A101 2.09687 0.00001 0.00019 0.00000 0.00019 2.09706 A102 2.08904 -0.00002 -0.00022 -0.00001 -0.00023 2.08881 D1 -1.03227 0.00000 -0.00056 -0.00002 -0.00058 -1.03285 D2 1.06116 0.00000 -0.00050 -0.00002 -0.00052 1.06064 D3 -3.11330 0.00001 -0.00040 -0.00001 -0.00042 -3.11371 D4 1.08090 -0.00001 -0.00057 -0.00006 -0.00063 1.08027 D5 -3.10886 -0.00001 -0.00052 -0.00005 -0.00057 -3.10943 D6 -1.00013 0.00000 -0.00042 -0.00005 -0.00047 -1.00059 D7 3.11434 -0.00000 -0.00054 -0.00008 -0.00061 3.11373 D8 -1.07542 -0.00000 -0.00048 -0.00007 -0.00055 -1.07597 D9 1.03332 0.00000 -0.00038 -0.00007 -0.00045 1.03287 D10 3.13341 -0.00001 -0.00094 -0.00009 -0.00103 3.13238 D11 -1.04375 -0.00001 -0.00106 -0.00009 -0.00115 -1.04490 D12 1.05115 -0.00001 -0.00103 -0.00008 -0.00111 1.05004 D13 1.01968 0.00001 -0.00089 -0.00003 -0.00093 1.01875 D14 3.12570 0.00000 -0.00102 -0.00003 -0.00105 3.12466 D15 -1.06258 0.00000 -0.00099 -0.00003 -0.00101 -1.06359 D16 -1.01301 0.00001 -0.00085 -0.00006 -0.00090 -1.01391 D17 1.09301 0.00000 -0.00097 -0.00006 -0.00102 1.09199 D18 -3.09527 0.00000 -0.00094 -0.00005 -0.00099 -3.09625 D19 3.13697 0.00000 -0.00045 -0.00005 -0.00050 3.13647 D20 -1.05821 0.00000 -0.00049 -0.00005 -0.00054 -1.05875 D21 1.02763 0.00000 -0.00048 -0.00005 -0.00053 1.02710 D22 -1.02213 -0.00000 -0.00048 -0.00008 -0.00056 -1.02269 D23 1.06587 -0.00000 -0.00052 -0.00008 -0.00060 1.06528 D24 -3.13148 -0.00000 -0.00051 -0.00008 -0.00059 -3.13206 D25 1.05697 -0.00001 -0.00057 -0.00003 -0.00060 1.05637 D26 -3.13821 -0.00001 -0.00061 -0.00003 -0.00064 -3.13885 D27 -1.05237 -0.00001 -0.00060 -0.00003 -0.00063 -1.05300 D28 1.09414 0.00001 -0.00008 -0.00013 -0.00021 1.09392 D29 -1.91182 -0.00000 -0.00153 -0.00016 -0.00169 -1.91351 D30 -1.04583 0.00000 -0.00009 -0.00017 -0.00026 -1.04609 D31 2.23140 -0.00001 -0.00155 -0.00020 -0.00174 2.22966 D32 -3.11679 0.00001 -0.00007 -0.00018 -0.00025 -3.11704 D33 0.16044 -0.00001 -0.00152 -0.00021 -0.00173 0.15871 D34 -3.10852 -0.00004 -0.00128 0.00002 -0.00126 -3.10978 D35 0.00952 0.00000 -0.00071 0.00003 -0.00068 0.00884 D36 -0.09930 -0.00002 0.00015 0.00005 0.00019 -0.09911 D37 3.01874 0.00002 0.00071 0.00006 0.00077 3.01951 D38 1.49063 0.00002 0.00043 -0.00013 0.00030 1.49093 D39 -0.84051 -0.00001 -0.00003 -0.00014 -0.00017 -0.84069 D40 -2.80766 0.00004 0.00034 -0.00013 0.00022 -2.80744 D41 -1.62915 -0.00001 -0.00010 -0.00014 -0.00024 -1.62938 D42 2.32289 -0.00004 -0.00055 -0.00015 -0.00071 2.32219 D43 0.35575 0.00000 -0.00018 -0.00013 -0.00031 0.35543 D44 -0.05280 0.00001 -0.00423 0.00004 -0.00419 -0.05699 D45 3.02349 0.00001 -0.00392 0.00003 -0.00389 3.01960 D46 2.30985 -0.00001 -0.00407 0.00006 -0.00400 2.30584 D47 -0.89705 -0.00000 -0.00376 0.00005 -0.00370 -0.90075 D48 -1.99302 -0.00000 -0.00410 0.00004 -0.00407 -1.99709 D49 1.08327 0.00000 -0.00379 0.00003 -0.00377 1.07950 D50 -1.75740 0.00006 0.00135 0.00018 0.00153 -1.75587 D51 1.38780 0.00004 0.00033 -0.00003 0.00030 1.38810 D52 2.18944 0.00002 0.00091 0.00016 0.00107 2.19051 D53 -0.94855 0.00000 -0.00012 -0.00004 -0.00016 -0.94871 D54 0.18777 0.00001 0.00093 0.00017 0.00111 0.18887 D55 -2.95022 -0.00000 -0.00009 -0.00003 -0.00013 -2.95035 D56 3.08852 0.00000 0.00022 0.00001 0.00024 3.08876 D57 -0.05932 0.00000 -0.00000 0.00002 0.00002 -0.05930 D58 0.01212 -0.00000 -0.00007 0.00002 -0.00005 0.01207 D59 -3.13572 -0.00000 -0.00030 0.00003 -0.00027 -3.13599 D60 -3.09584 -0.00000 -0.00033 -0.00002 -0.00035 -3.09618 D61 0.04410 0.00000 -0.00039 0.00000 -0.00039 0.04371 D62 -0.01678 0.00000 -0.00003 -0.00002 -0.00005 -0.01683 D63 3.12316 0.00001 -0.00008 -0.00001 -0.00009 3.12307 D64 -0.00051 0.00000 0.00010 0.00000 0.00010 -0.00041 D65 3.13684 0.00000 0.00004 -0.00001 0.00003 3.13687 D66 -3.13594 0.00000 0.00032 -0.00001 0.00031 -3.13563 D67 0.00141 0.00000 0.00026 -0.00002 0.00024 0.00165 D68 -0.00672 0.00000 -0.00003 -0.00001 -0.00005 -0.00677 D69 3.13834 0.00000 0.00005 -0.00000 0.00005 3.13839 D70 3.13914 0.00000 0.00003 -0.00000 0.00003 3.13917 D71 0.00102 0.00000 0.00011 0.00001 0.00012 0.00114 D72 0.00211 -0.00000 -0.00006 0.00001 -0.00005 0.00206 D73 -3.13264 -0.00000 0.00014 0.00002 0.00016 -3.13248 D74 3.14024 -0.00000 -0.00014 -0.00000 -0.00015 3.14009 D75 0.00549 0.00000 0.00006 0.00001 0.00007 0.00555 D76 0.00981 0.00000 0.00009 0.00001 0.00010 0.00991 D77 -3.13014 -0.00000 0.00015 -0.00001 0.00014 -3.13000 D78 -3.13859 -0.00000 -0.00011 -0.00000 -0.00011 -3.13871 D79 0.00464 -0.00001 -0.00005 -0.00002 -0.00007 0.00457 D80 1.11179 -0.00002 -0.00093 0.00029 -0.00064 1.11116 D81 -3.05173 -0.00001 -0.00073 0.00029 -0.00044 -3.05217 D82 -1.02706 0.00002 -0.00057 0.00027 -0.00030 -1.02736 D83 -2.03351 -0.00001 0.00013 0.00050 0.00063 -2.03287 D84 0.08616 0.00000 0.00032 0.00051 0.00083 0.08698 D85 2.11082 0.00004 0.00048 0.00049 0.00097 2.11179 D86 2.89971 0.00002 0.00147 0.00004 0.00151 2.90121 D87 -0.22164 0.00000 0.00058 0.00010 0.00068 -0.22096 D88 -0.23798 0.00000 0.00035 -0.00018 0.00017 -0.23781 D89 2.92385 -0.00001 -0.00054 -0.00012 -0.00066 2.92320 D90 1.10561 0.00002 0.00367 0.00001 0.00368 1.10929 D91 -2.08173 0.00003 0.00407 -0.00004 0.00403 -2.07770 D92 -1.00048 0.00001 0.00352 -0.00000 0.00352 -0.99696 D93 2.09537 0.00002 0.00391 -0.00005 0.00387 2.09924 D94 -3.04538 -0.00001 0.00330 0.00001 0.00332 -3.04206 D95 0.05047 -0.00000 0.00370 -0.00003 0.00367 0.05413 D96 3.09952 0.00000 0.00035 -0.00005 0.00030 3.09982 D97 -0.04076 0.00000 0.00038 -0.00005 0.00034 -0.04042 D98 0.00303 -0.00001 -0.00006 0.00000 -0.00005 0.00298 D99 -3.13725 -0.00001 -0.00002 -0.00000 -0.00002 -3.13727 D100 -3.09821 0.00000 -0.00025 0.00003 -0.00022 -3.09843 D101 0.03926 0.00000 -0.00049 0.00005 -0.00044 0.03882 D102 -0.00147 0.00001 0.00013 -0.00002 0.00011 -0.00136 D103 3.13600 0.00001 -0.00011 0.00001 -0.00010 3.13590 D104 -0.00246 0.00000 0.00005 0.00002 0.00007 -0.00238 D105 -3.14000 -0.00000 -0.00019 0.00002 -0.00018 -3.14018 D106 3.13783 0.00000 0.00002 0.00002 0.00004 3.13787 D107 0.00028 -0.00001 -0.00023 0.00002 -0.00021 0.00007 D108 0.00027 -0.00000 -0.00013 -0.00002 -0.00015 0.00013 D109 -3.14091 -0.00001 -0.00025 -0.00001 -0.00026 -3.14117 D110 3.13781 0.00000 0.00012 -0.00002 0.00010 3.13791 D111 -0.00337 0.00000 -0.00000 -0.00000 -0.00001 -0.00338 D112 0.00128 0.00000 0.00020 0.00001 0.00021 0.00148 D113 3.14078 -0.00000 0.00015 -0.00001 0.00014 3.14093 D114 -3.14072 0.00001 0.00032 -0.00001 0.00031 -3.14041 D115 -0.00122 0.00000 0.00028 -0.00002 0.00025 -0.00097 D116 -0.00067 -0.00001 -0.00020 0.00001 -0.00019 -0.00086 D117 -3.13814 -0.00001 0.00004 -0.00001 0.00003 -3.13811 D118 -3.14018 -0.00000 -0.00015 0.00003 -0.00013 -3.14031 D119 0.00553 -0.00000 0.00009 -0.00000 0.00009 0.00562 D120 2.21861 -0.00000 0.00287 -0.00001 0.00286 2.22146 D121 -1.02573 -0.00000 0.00304 -0.00002 0.00302 -1.02271 D122 -0.94260 0.00001 0.00373 -0.00007 0.00366 -0.93895 D123 2.09625 0.00001 0.00390 -0.00008 0.00382 2.10007 D124 3.06531 0.00000 0.00024 -0.00000 0.00024 3.06555 D125 -0.07878 -0.00000 0.00007 -0.00002 0.00005 -0.07872 D126 0.02414 -0.00000 0.00002 0.00001 0.00003 0.02417 D127 -3.11994 -0.00001 -0.00015 -0.00001 -0.00016 -3.12011 D128 -3.04170 0.00001 0.00009 0.00001 0.00010 -3.04160 D129 0.08567 0.00000 -0.00010 0.00004 -0.00007 0.08560 D130 -0.00379 0.00001 0.00024 0.00000 0.00024 -0.00355 D131 3.12358 0.00000 0.00005 0.00003 0.00007 3.12365 D132 -0.02522 -0.00001 -0.00024 -0.00001 -0.00025 -0.02547 D133 3.12404 -0.00000 -0.00009 0.00000 -0.00009 3.12396 D134 3.11888 -0.00000 -0.00006 0.00000 -0.00006 3.11882 D135 -0.01504 0.00000 0.00008 0.00002 0.00010 -0.01494 D136 0.00581 0.00001 0.00020 0.00001 0.00021 0.00602 D137 -3.13147 0.00000 0.00015 0.00001 0.00016 -3.13131 D138 3.13971 0.00000 0.00005 -0.00001 0.00004 3.13975 D139 0.00243 -0.00000 0.00001 -0.00001 -0.00000 0.00243 D140 0.01453 0.00000 0.00006 0.00000 0.00006 0.01459 D141 -3.12798 -0.00000 -0.00011 -0.00002 -0.00012 -3.12811 D142 -3.13137 0.00000 0.00010 0.00000 0.00011 -3.13127 D143 0.00930 -0.00000 -0.00006 -0.00002 -0.00008 0.00922 D144 -0.01551 -0.00001 -0.00028 -0.00001 -0.00028 -0.01580 D145 3.14024 -0.00000 -0.00009 -0.00003 -0.00012 3.14012 D146 3.12700 -0.00000 -0.00011 0.00001 -0.00010 3.12690 D147 -0.00043 0.00000 0.00007 -0.00001 0.00006 -0.00037 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021503 0.001800 NO RMS Displacement 0.004646 0.001200 NO Predicted change in Energy=-5.564082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932728 0.007790 2.060571 2 6 0 -4.022988 -1.070103 1.949289 3 1 0 -4.832544 -0.851823 2.649378 4 1 0 -4.437413 -1.104255 0.942365 5 1 0 -3.618110 -2.054350 2.195596 6 6 0 -3.510565 1.396842 1.753055 7 1 0 -2.737247 2.162511 1.841575 8 1 0 -3.923672 1.435439 0.746276 9 1 0 -4.305642 1.629032 2.465030 10 6 0 -2.339377 -0.001826 3.475185 11 1 0 -1.557036 0.753912 3.577451 12 1 0 -3.119397 0.214974 4.206309 13 1 0 -1.911847 -0.978362 3.716087 14 7 0 -1.807922 -0.298241 1.140903 15 6 0 -1.862624 -0.366824 -0.197086 16 6 0 -0.550478 -0.748875 -0.935719 17 6 0 -0.329741 -2.259910 -1.043516 18 6 0 -1.192888 -3.190109 -0.467436 19 6 0 -0.986832 -4.556709 -0.644289 20 6 0 0.086140 -5.013078 -1.400928 21 6 0 0.949464 -4.091102 -1.987932 22 6 0 0.738250 -2.728507 -1.814454 23 1 0 1.413147 -2.024669 -2.287046 24 1 0 1.785088 -4.432467 -2.587376 25 1 0 0.247897 -6.075775 -1.535864 26 1 0 -1.667526 -5.262944 -0.183879 27 1 0 -2.031994 -2.859803 0.130508 28 7 0 0.677252 -0.015236 -0.533566 29 6 0 1.086575 1.081625 -1.434210 30 6 0 0.088407 2.219635 -1.520616 31 6 0 -0.213699 2.993238 -0.396853 32 6 0 -1.091730 4.066186 -0.492429 33 6 0 -1.679294 4.383513 -1.715805 34 6 0 -1.382844 3.621254 -2.840282 35 6 0 -0.503681 2.545131 -2.740526 36 1 0 -0.273932 1.956364 -3.621906 37 1 0 -1.835451 3.860315 -3.795250 38 1 0 -2.363430 5.220395 -1.789639 39 1 0 -1.316108 4.658490 0.386684 40 1 0 0.240454 2.757240 0.558878 41 1 0 2.036641 1.467007 -1.076441 42 1 0 1.257364 0.671293 -2.431880 43 6 0 1.358821 -0.356045 0.592690 44 6 0 2.745607 0.175953 0.820496 45 6 0 3.022301 0.821074 2.027800 46 6 0 4.314198 1.246551 2.313931 47 6 0 5.345531 1.004039 1.409946 48 6 0 5.078965 0.340903 0.215607 49 6 0 3.782269 -0.064096 -0.083925 50 1 0 3.582848 -0.578434 -1.016132 51 1 0 5.879783 0.138754 -0.485195 52 1 0 6.354114 1.327321 1.637515 53 1 0 4.517386 1.760786 3.245424 54 1 0 2.223002 0.989964 2.738790 55 8 0 0.872860 -1.118013 1.438733 56 1 0 -0.750911 -0.398419 -1.947719 57 8 0 -2.872663 -0.173707 -0.876000 58 1 0 -0.924698 -0.593705 1.551853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558205 0.1450681 0.1099384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8103912571 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 1.00D-06 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000777 -0.000570 -0.001337 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47760300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3758 84. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-13 for 3174 3138. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975789 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001848 -0.000001464 0.000000847 2 6 0.000001991 0.000001932 0.000000264 3 1 0.000001118 0.000000932 -0.000001325 4 1 0.000001268 0.000000814 -0.000000906 5 1 0.000001460 0.000000628 -0.000000401 6 6 -0.000000202 0.000000924 -0.000001992 7 1 -0.000000583 0.000000655 -0.000001917 8 1 0.000000305 0.000001470 -0.000000650 9 1 -0.000000182 0.000001211 -0.000001513 10 6 0.000002442 -0.000001325 -0.000000316 11 1 0.000000236 0.000000717 -0.000001211 12 1 0.000000690 0.000001431 -0.000001719 13 1 0.000000859 0.000001332 -0.000000607 14 7 -0.000003329 0.000004168 -0.000000290 15 6 0.000002598 -0.000005296 -0.000000745 16 6 0.000004190 0.000001312 -0.000007323 17 6 0.000000837 -0.000000825 0.000003980 18 6 -0.000000682 -0.000000936 -0.000000223 19 6 0.000001415 0.000000048 0.000000788 20 6 0.000000675 0.000000216 0.000001714 21 6 0.000000452 -0.000001432 0.000002729 22 6 0.000002483 0.000000552 0.000000460 23 1 -0.000000415 -0.000001400 -0.000000024 24 1 0.000000838 -0.000000461 0.000001668 25 1 0.000001535 -0.000000045 0.000001741 26 1 0.000001885 0.000000883 0.000001223 27 1 0.000001259 0.000000300 0.000000737 28 7 -0.000002374 -0.000009573 0.000006116 29 6 -0.000000576 0.000004503 -0.000003621 30 6 -0.000004012 -0.000001182 0.000001826 31 6 0.000005005 0.000004704 0.000000576 32 6 -0.000001905 -0.000008399 -0.000004547 33 6 -0.000006547 0.000003839 0.000002436 34 6 0.000003432 0.000004008 -0.000000718 35 6 0.000000317 -0.000005422 -0.000003148 36 1 0.000000508 -0.000001295 0.000001277 37 1 -0.000001185 -0.000000716 -0.000000703 38 1 -0.000000228 -0.000000345 -0.000002905 39 1 -0.000000774 0.000000948 -0.000001136 40 1 -0.000000498 -0.000000273 -0.000001879 41 1 -0.000001183 -0.000000815 0.000000153 42 1 0.000000322 -0.000002093 0.000002975 43 6 -0.000001342 0.000008524 0.000000713 44 6 -0.000004127 -0.000001074 0.000000346 45 6 -0.000000249 0.000000333 0.000002179 46 6 -0.000002725 -0.000000371 -0.000002175 47 6 0.000000467 -0.000001964 0.000000457 48 6 -0.000001273 -0.000001456 0.000001916 49 6 0.000002460 -0.000000793 0.000000121 50 1 -0.000002299 0.000000946 0.000002816 51 1 -0.000001449 -0.000001473 0.000001213 52 1 -0.000002275 -0.000000996 0.000000969 53 1 -0.000000854 -0.000000503 0.000000612 54 1 -0.000000008 -0.000000292 -0.000000339 55 8 0.000000826 -0.000000671 0.000000946 56 1 0.000000553 0.000000484 -0.000000408 57 8 -0.000000524 0.000004032 0.000000824 58 1 0.000001222 0.000001047 -0.000001882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009573 RMS 0.000002322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009953 RMS 0.000001516 Search for a local minimum. Step number 70 out of a maximum of 319 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 55 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= 3.57D-07 DEPred=-5.56D-07 R=-6.41D-01 Trust test=-6.41D-01 RLast= 1.62D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 -1 1 -1 1 -1 1 0 0 -1 -1 1 -1 0 -1 1 ITU= 0 0 0 0 1 -1 1 1 1 1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 1 1 1 1 1 -1 1 -1 1 -1 1 -1 -1 1 1 1 1 1 0 ITU= 1 1 1 -1 1 0 0 0 0 0 Eigenvalues --- 0.00097 0.00229 0.00267 0.00350 0.00383 Eigenvalues --- 0.00399 0.00444 0.00755 0.00807 0.01235 Eigenvalues --- 0.01535 0.01565 0.01814 0.01921 0.01973 Eigenvalues --- 0.02077 0.02180 0.02241 0.02253 0.02262 Eigenvalues --- 0.02281 0.02286 0.02291 0.02295 0.02298 Eigenvalues --- 0.02300 0.02301 0.02303 0.02305 0.02305 Eigenvalues --- 0.02307 0.02311 0.02314 0.02314 0.02339 Eigenvalues --- 0.02346 0.02374 0.02485 0.02736 0.03462 Eigenvalues --- 0.03594 0.04602 0.04912 0.05392 0.05487 Eigenvalues --- 0.05536 0.05617 0.05667 0.05680 0.05690 Eigenvalues --- 0.05789 0.06093 0.06260 0.06444 0.06797 Eigenvalues --- 0.07212 0.07628 0.10109 0.14021 0.15014 Eigenvalues --- 0.15330 0.15634 0.15675 0.15800 0.15859 Eigenvalues --- 0.15897 0.15954 0.15977 0.15985 0.15990 Eigenvalues --- 0.15998 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16009 0.16011 0.16020 0.16025 0.16038 Eigenvalues --- 0.16078 0.16125 0.16206 0.16212 0.16344 Eigenvalues --- 0.16582 0.19739 0.20816 0.21737 0.21984 Eigenvalues --- 0.22006 0.22027 0.22091 0.22307 0.22396 Eigenvalues --- 0.23029 0.23300 0.23626 0.23901 0.24892 Eigenvalues --- 0.25074 0.25654 0.27219 0.27485 0.27645 Eigenvalues --- 0.29277 0.29516 0.29897 0.30362 0.31413 Eigenvalues --- 0.31774 0.32798 0.33755 0.33905 0.34238 Eigenvalues --- 0.34859 0.34969 0.35052 0.35074 0.35113 Eigenvalues --- 0.35165 0.35187 0.35215 0.35414 0.35455 Eigenvalues --- 0.35798 0.35921 0.35958 0.35964 0.35971 Eigenvalues --- 0.35988 0.36002 0.36005 0.36008 0.36017 Eigenvalues --- 0.36029 0.36042 0.36090 0.36313 0.36364 Eigenvalues --- 0.36868 0.38971 0.40930 0.42626 0.43085 Eigenvalues --- 0.43512 0.43621 0.43735 0.43939 0.44754 Eigenvalues --- 0.45071 0.45965 0.47626 0.47800 0.48025 Eigenvalues --- 0.48078 0.48201 0.48370 0.48497 0.48548 Eigenvalues --- 0.48929 0.50120 0.51035 0.56252 0.59469 Eigenvalues --- 0.74293 0.91764 0.94516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.77222717D-09. DIIS inversion failure, remove point 10. 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. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33771 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.66229 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034351 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90484 -0.00000 0.00005 -0.00004 0.00001 2.90485 R2 2.90178 -0.00000 -0.00008 0.00007 -0.00001 2.90177 R3 2.89892 0.00000 0.00013 -0.00012 0.00000 2.89893 R4 2.80587 -0.00000 -0.00013 0.00013 -0.00001 2.80586 R5 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R6 2.05868 -0.00000 0.00005 -0.00006 -0.00000 2.05868 R7 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06433 R8 2.06327 0.00000 0.00003 -0.00003 0.00000 2.06327 R9 2.05776 0.00000 0.00001 -0.00001 0.00000 2.05777 R10 2.06402 -0.00000 -0.00003 0.00002 -0.00000 2.06401 R11 2.06461 0.00000 -0.00001 0.00001 -0.00000 2.06461 R12 2.06143 -0.00000 -0.00001 0.00001 -0.00000 2.06143 R13 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R14 2.53386 -0.00001 -0.00003 0.00002 -0.00001 2.53385 R15 1.92369 0.00000 0.00009 -0.00009 0.00000 1.92369 R16 2.93563 -0.00000 0.00005 -0.00006 -0.00001 2.93562 R17 2.32858 0.00000 -0.00002 0.00002 0.00000 2.32858 R18 2.89293 0.00000 0.00004 -0.00003 0.00001 2.89294 R19 2.80755 -0.00001 -0.00012 0.00013 0.00001 2.80756 R20 2.05897 0.00000 0.00001 -0.00001 -0.00000 2.05897 R21 2.63355 -0.00000 0.00002 -0.00003 -0.00001 2.63354 R22 2.64192 -0.00000 -0.00005 0.00006 0.00001 2.64194 R23 2.63299 -0.00000 -0.00004 0.00004 0.00001 2.63299 R24 2.04470 0.00000 0.00002 -0.00002 -0.00000 2.04470 R25 2.62668 -0.00000 0.00004 -0.00005 -0.00001 2.62667 R26 2.04762 -0.00000 -0.00001 0.00000 -0.00000 2.04762 R27 2.63204 -0.00000 -0.00003 0.00004 0.00001 2.63205 R28 2.04728 -0.00000 -0.00000 0.00000 -0.00000 2.04728 R29 2.62622 0.00000 0.00004 -0.00005 -0.00001 2.62621 R30 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R31 2.04773 0.00000 0.00003 -0.00003 -0.00000 2.04773 R32 2.79130 -0.00000 -0.00010 0.00011 0.00001 2.79132 R33 2.56971 -0.00001 0.00001 -0.00002 -0.00001 2.56970 R34 2.86521 -0.00000 0.00011 -0.00012 -0.00000 2.86521 R35 2.05202 0.00000 0.00001 -0.00001 -0.00000 2.05202 R36 2.06394 -0.00000 -0.00003 0.00003 -0.00000 2.06394 R37 2.64060 0.00000 0.00002 -0.00001 0.00001 2.64061 R38 2.63527 -0.00000 0.00005 -0.00005 -0.00000 2.63526 R39 2.62617 -0.00000 -0.00004 0.00003 -0.00000 2.62616 R40 2.04874 0.00000 -0.00002 0.00001 -0.00000 2.04874 R41 2.63383 0.00000 0.00001 -0.00001 -0.00000 2.63383 R42 2.04755 0.00000 0.00001 -0.00001 -0.00000 2.04755 R43 2.62758 -0.00000 0.00001 -0.00001 -0.00000 2.62758 R44 2.04742 -0.00000 -0.00001 0.00001 -0.00000 2.04742 R45 2.63271 0.00000 0.00002 -0.00002 -0.00000 2.63270 R46 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R47 2.04951 -0.00000 0.00002 -0.00002 -0.00000 2.04951 R48 2.83968 -0.00000 -0.00008 0.00008 -0.00000 2.83968 R49 2.33940 0.00000 0.00003 -0.00003 0.00000 2.33941 R50 2.63908 -0.00000 -0.00010 0.00009 -0.00000 2.63908 R51 2.63904 -0.00000 0.00003 -0.00003 -0.00000 2.63904 R52 2.62658 0.00000 0.00009 -0.00009 -0.00000 2.62658 R53 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R54 2.63185 -0.00000 -0.00007 0.00007 -0.00000 2.63184 R55 2.04702 -0.00000 -0.00000 -0.00000 -0.00000 2.04702 R56 2.63022 0.00000 0.00008 -0.00009 -0.00000 2.63022 R57 2.04714 -0.00000 -0.00001 0.00001 -0.00000 2.04714 R58 2.62880 -0.00000 -0.00007 0.00007 -0.00000 2.62880 R59 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R60 2.04695 0.00000 0.00005 -0.00005 0.00000 2.04696 A1 1.93149 0.00000 0.00000 0.00001 0.00001 1.93149 A2 1.91420 -0.00000 0.00008 -0.00008 -0.00001 1.91420 A3 1.92616 0.00000 -0.00011 0.00010 -0.00000 1.92616 A4 1.91335 0.00000 -0.00001 0.00003 0.00001 1.91336 A5 1.92567 -0.00000 0.00004 -0.00005 -0.00002 1.92565 A6 1.85133 0.00000 0.00001 -0.00001 0.00000 1.85133 A7 1.91680 -0.00000 0.00014 -0.00013 0.00000 1.91680 A8 1.93768 -0.00000 -0.00002 0.00003 0.00001 1.93769 A9 1.93114 -0.00000 0.00000 -0.00001 -0.00001 1.93113 A10 1.89307 0.00000 -0.00010 0.00011 0.00001 1.89307 A11 1.88623 0.00000 0.00003 -0.00003 0.00000 1.88623 A12 1.89774 0.00000 -0.00004 0.00004 -0.00001 1.89773 A13 1.93007 -0.00000 -0.00003 0.00003 0.00000 1.93008 A14 1.93904 0.00000 0.00010 -0.00011 -0.00000 1.93904 A15 1.91313 0.00000 -0.00018 0.00018 -0.00000 1.91313 A16 1.89526 0.00000 0.00004 -0.00004 0.00000 1.89526 A17 1.88983 0.00000 0.00005 -0.00005 -0.00000 1.88983 A18 1.89546 -0.00000 0.00002 -0.00003 -0.00000 1.89545 A19 1.93794 -0.00000 -0.00001 0.00001 0.00000 1.93794 A20 1.91796 0.00000 -0.00004 0.00003 -0.00000 1.91795 A21 1.93925 -0.00000 0.00002 -0.00002 -0.00000 1.93925 A22 1.88790 -0.00000 0.00004 -0.00005 -0.00000 1.88790 A23 1.89370 0.00000 -0.00002 0.00002 -0.00000 1.89370 A24 1.88553 0.00000 0.00000 -0.00000 0.00000 1.88554 A25 2.21142 -0.00000 -0.00014 0.00012 -0.00002 2.21140 A26 2.05675 0.00000 -0.00005 0.00007 0.00002 2.05676 A27 2.00797 0.00000 0.00005 -0.00004 0.00001 2.00798 A28 2.04045 -0.00000 -0.00013 0.00013 0.00000 2.04045 A29 2.18365 0.00000 0.00006 -0.00005 0.00000 2.18366 A30 2.05887 -0.00000 0.00006 -0.00007 -0.00001 2.05886 A31 1.98015 0.00000 -0.00017 0.00015 -0.00002 1.98013 A32 2.03516 0.00000 0.00020 -0.00016 0.00004 2.03520 A33 1.77945 -0.00000 0.00012 -0.00011 0.00001 1.77946 A34 1.96851 -0.00000 -0.00023 0.00021 -0.00001 1.96850 A35 1.85314 0.00000 0.00004 -0.00003 0.00001 1.85314 A36 1.81791 -0.00000 0.00010 -0.00012 -0.00002 1.81789 A37 2.14172 0.00000 -0.00019 0.00020 0.00001 2.14173 A38 2.07124 -0.00000 0.00019 -0.00020 -0.00001 2.07123 A39 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0.00028 -0.00000 2.15582 A58 1.99289 -0.00000 0.00021 -0.00020 0.00001 1.99289 A59 1.88084 0.00000 -0.00009 0.00008 -0.00001 1.88084 A60 1.89792 -0.00000 0.00010 -0.00014 -0.00004 1.89788 A61 1.90540 -0.00000 -0.00016 0.00017 0.00001 1.90540 A62 1.91015 0.00000 0.00003 -0.00000 0.00003 1.91017 A63 1.87285 0.00000 -0.00011 0.00011 0.00000 1.87285 A64 2.10834 0.00000 0.00037 -0.00036 0.00000 2.10835 A65 2.09967 0.00000 -0.00035 0.00036 0.00001 2.09967 A66 2.07430 -0.00000 -0.00003 0.00002 -0.00001 2.07429 A67 2.10450 0.00000 -0.00004 0.00004 0.00000 2.10450 A68 2.09194 0.00000 -0.00000 0.00001 0.00001 2.09195 A69 2.08674 -0.00000 0.00004 -0.00005 -0.00001 2.08674 A70 2.09728 0.00000 0.00007 -0.00007 0.00000 2.09728 A71 2.09103 0.00000 0.00002 -0.00002 -0.00000 2.09103 A72 2.09486 -0.00000 -0.00009 0.00009 0.00000 2.09486 A73 2.08881 0.00000 -0.00001 0.00001 -0.00000 2.08880 A74 2.09656 -0.00000 -0.00006 0.00007 0.00001 2.09657 A75 2.09782 0.00000 0.00008 -0.00008 -0.00000 2.09781 A76 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0.03881 D102 -0.00136 0.00000 -0.00004 0.00001 -0.00003 -0.00139 D103 3.13590 0.00000 0.00012 -0.00013 -0.00001 3.13589 D104 -0.00238 0.00000 -0.00009 0.00010 0.00001 -0.00237 D105 -3.14018 0.00000 0.00013 -0.00010 0.00002 -3.14016 D106 3.13787 -0.00000 -0.00007 0.00008 0.00000 3.13787 D107 0.00007 -0.00000 0.00014 -0.00012 0.00002 0.00009 D108 0.00013 -0.00000 0.00017 -0.00018 -0.00001 0.00011 D109 -3.14117 0.00000 0.00022 -0.00021 0.00001 -3.14116 D110 3.13791 -0.00000 -0.00005 0.00002 -0.00003 3.13789 D111 -0.00338 0.00000 0.00001 -0.00001 -0.00000 -0.00338 D112 0.00148 -0.00000 -0.00019 0.00019 -0.00000 0.00148 D113 3.14093 -0.00000 -0.00015 0.00016 0.00001 3.14094 D114 -3.14041 -0.00000 -0.00024 0.00022 -0.00003 -3.14043 D115 -0.00097 -0.00000 -0.00021 0.00019 -0.00001 -0.00098 D116 -0.00086 0.00000 0.00013 -0.00010 0.00003 -0.00084 D117 -3.13811 -0.00000 -0.00004 0.00005 0.00001 -3.13811 D118 -3.14031 0.00000 0.00009 -0.00008 0.00001 -3.14030 D119 0.00562 -0.00000 -0.00008 0.00007 -0.00001 0.00561 D120 2.22146 0.00000 -0.00201 0.00207 0.00006 2.22153 D121 -1.02271 0.00000 -0.00216 0.00220 0.00004 -1.02267 D122 -0.93895 -0.00000 -0.00253 0.00257 0.00004 -0.93891 D123 2.10007 -0.00000 -0.00268 0.00270 0.00001 2.10008 D124 3.06555 -0.00000 -0.00019 0.00016 -0.00003 3.06552 D125 -0.07872 -0.00000 -0.00004 0.00003 -0.00001 -0.07873 D126 0.02417 -0.00000 -0.00000 -0.00000 -0.00000 0.02416 D127 -3.12011 -0.00000 0.00015 -0.00013 0.00002 -3.12009 D128 -3.04160 0.00000 -0.00005 0.00007 0.00002 -3.04158 D129 0.08560 0.00000 0.00007 -0.00005 0.00001 0.08561 D130 -0.00355 0.00000 -0.00019 0.00019 -0.00000 -0.00355 D131 3.12365 0.00000 -0.00007 0.00006 -0.00001 3.12364 D132 -0.02547 -0.00000 0.00017 -0.00016 0.00001 -0.02546 D133 3.12396 0.00000 0.00006 -0.00004 0.00001 3.12397 D134 3.11882 -0.00000 0.00002 -0.00003 -0.00001 3.11881 D135 -0.01494 -0.00000 -0.00009 0.00009 -0.00000 -0.01494 D136 0.00602 0.00000 -0.00015 0.00014 -0.00001 0.00601 D137 -3.13131 0.00000 -0.00010 0.00010 -0.00001 -3.13131 D138 3.13975 0.00000 -0.00003 0.00002 -0.00001 3.13974 D139 0.00243 -0.00000 0.00001 -0.00002 -0.00001 0.00241 D140 0.01459 -0.00000 -0.00005 0.00004 -0.00000 0.01459 D141 -3.12811 -0.00000 0.00011 -0.00011 0.00000 -3.12810 D142 -3.13127 0.00000 -0.00009 0.00009 -0.00000 -3.13127 D143 0.00922 0.00000 0.00007 -0.00006 0.00000 0.00922 D144 -0.01580 -0.00000 0.00021 -0.00021 0.00001 -0.01579 D145 3.14012 -0.00000 0.00010 -0.00008 0.00001 3.14014 D146 3.12690 -0.00000 0.00006 -0.00006 0.00000 3.12690 D147 -0.00037 -0.00000 -0.00006 0.00007 0.00001 -0.00036 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001769 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.492393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,10) 1.534 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0929 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R15 R(14,58) 1.018 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5535 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2322 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5309 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4857 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0896 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R22 R(17,22) 1.398 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R24 R(18,27) 1.082 -DE/DX = 0.0 ! ! R25 R(19,20) 1.39 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3897 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0836 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4771 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3598 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5162 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0922 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3973 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3945 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3897 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0841 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3938 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0835 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3905 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0835 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3932 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0835 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0846 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5027 -DE/DX = 0.0 ! ! R49 R(43,55) 1.238 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3965 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3965 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3899 -DE/DX = 0.0 ! ! R53 R(45,54) 1.083 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3927 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0832 -DE/DX = 0.0 ! ! R56 R(47,48) 1.3919 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0833 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3911 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0832 -DE/DX = 0.0 ! ! R60 R(49,50) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.666 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6758 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.3609 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6269 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.3328 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.0731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8243 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0208 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.6461 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.4648 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0729 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.7325 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.5851 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.099 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.6142 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5905 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2795 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6017 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.0357 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8908 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.1107 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.1688 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5009 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.033 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.7052 -DE/DX = 0.0 ! ! A26 A(1,14,58) 117.843 -DE/DX = 0.0 ! ! A27 A(15,14,58) 115.0482 -DE/DX = 0.0 ! ! A28 A(14,15,16) 116.909 -DE/DX = 0.0 ! ! A29 A(14,15,57) 125.1141 -DE/DX = 0.0 ! ! A30 A(16,15,57) 117.9645 -DE/DX = 0.0 ! ! A31 A(15,16,17) 113.4544 -DE/DX = 0.0 ! ! A32 A(15,16,28) 116.6059 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.9549 -DE/DX = 0.0 ! ! A34 A(17,16,28) 112.7872 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.1769 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.1583 -DE/DX = 0.0 ! ! A37 A(16,17,18) 122.7115 -DE/DX = 0.0 ! ! A38 A(16,17,22) 118.6733 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5134 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.7043 -DE/DX = 0.0 ! ! A41 A(17,18,27) 120.3312 -DE/DX = 0.0 ! ! A42 A(19,18,27) 118.9635 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.3504 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.5012 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.148 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.3771 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.3392 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2834 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.1463 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1733 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.6792 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.9019 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.9056 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.1925 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.5082 -DE/DX = 0.0 ! ! A56 A(16,28,43) 120.972 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.5196 -DE/DX = 0.0 ! ! A58 A(28,29,30) 114.1841 -DE/DX = 0.0 ! ! A59 A(28,29,41) 107.7644 -DE/DX = 0.0 ! ! A60 A(28,29,42) 108.7428 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.1711 -DE/DX = 0.0 ! ! A62 A(30,29,42) 109.4432 -DE/DX = 0.0 ! ! A63 A(41,29,42) 107.3063 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.7993 -DE/DX = 0.0 ! ! A65 A(29,30,35) 120.302 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8487 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.5788 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.8595 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.5617 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.1654 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.8075 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.0268 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.6798 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.124 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.1962 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.0058 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.1828 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.8113 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.7214 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.6206 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.6575 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.9593 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.5698 -DE/DX = 0.0 ! ! A84 A(44,43,55) 118.4618 -DE/DX = 0.0 ! ! A85 A(43,44,45) 118.5186 -DE/DX = 0.0 ! ! A86 A(43,44,49) 121.7374 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.4852 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.2337 -DE/DX = 0.0 ! ! A89 A(44,45,54) 119.5609 -DE/DX = 0.0 ! ! A90 A(46,45,54) 120.2052 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.0906 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.781 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1269 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8752 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0747 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0497 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.132 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.165 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7029 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.1624 -DE/DX = 0.0 ! ! A101 A(44,49,50) 120.1526 -DE/DX = 0.0 ! ! A102 A(48,49,50) 119.6799 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.1778 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.77 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -178.4026 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.895 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -178.1571 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -57.3297 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 178.4036 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -61.6486 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 59.1788 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.4722 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.8685 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.1627 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.3703 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.0296 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.9391 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.0928 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 62.5665 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.4023 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.7064 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.662 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 58.8482 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -58.5958 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 61.0358 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -179.4541 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 60.5257 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) -179.8427 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.3325 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 62.6773 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) -109.6361 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -59.9367 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 127.7499 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) -178.5931 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) 9.0936 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -178.1771 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) 0.5064 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) -5.6784 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) 173.0051 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 85.424 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -48.1677 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) -160.8544 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) -93.3568 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 133.0515 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) 20.3648 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) -3.2651 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) 173.0104 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) 132.115 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) -51.6094 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) -114.4247 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) 61.8509 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -100.6037 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 79.5322 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 125.5069 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -54.3572 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) 10.8217 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) -169.0424 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 176.9728 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) -3.3976 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 0.6916 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) -179.6788 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) -177.3983 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) 2.5046 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) -0.9644 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 178.9385 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.0235 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) 179.7292 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -179.6581 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.0946 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) -0.3877 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.8165 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) 179.8612 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.0655 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 0.1179 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) -179.4776 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.9138 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) 0.3182 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) 0.5679 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) -179.3358 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) -179.8346 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) 0.2618 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 63.6646 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -174.8765 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -58.8634 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -116.4751 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 4.9837 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 120.9968 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) 166.2273 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) -12.6602 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) -13.6256 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) 167.4869 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) 63.5575 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) -119.0434 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) -57.1216 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) 120.2775 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) -174.2974 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) 3.1017 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) 177.6069 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) -2.3161 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) 0.1705 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) -179.7524 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) -177.5272 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) 2.2242 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) -0.0777 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) 179.6737 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.1366 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) -179.9191 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) 179.7866 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 0.0042 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.0072 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9757 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) 179.7892 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) -0.1937 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) 0.0851 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.9618 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.9321 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.0553 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.0494 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) -179.8007 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) -179.9266 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) 0.3221 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 127.2805 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -58.5967 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -53.7977 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 120.3251 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 175.643 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.5106 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 1.3846 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.769 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -174.2707 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 4.9046 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -0.2033 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.972 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) -1.4593 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) 178.9895 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) 178.6952 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) -0.856 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) 0.3449 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) -179.4107 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.8945 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) 0.139 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) 0.8361 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.2272 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) -179.4083 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) 0.5284 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) -0.905 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) 179.9158 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) 179.158 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) -0.0212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932728 0.007790 2.060571 2 6 0 -4.022988 -1.070103 1.949289 3 1 0 -4.832544 -0.851823 2.649378 4 1 0 -4.437413 -1.104255 0.942365 5 1 0 -3.618110 -2.054350 2.195596 6 6 0 -3.510565 1.396842 1.753055 7 1 0 -2.737247 2.162511 1.841575 8 1 0 -3.923672 1.435439 0.746276 9 1 0 -4.305642 1.629032 2.465030 10 6 0 -2.339377 -0.001826 3.475185 11 1 0 -1.557036 0.753912 3.577451 12 1 0 -3.119397 0.214974 4.206309 13 1 0 -1.911847 -0.978362 3.716087 14 7 0 -1.807922 -0.298241 1.140903 15 6 0 -1.862624 -0.366824 -0.197086 16 6 0 -0.550478 -0.748875 -0.935719 17 6 0 -0.329741 -2.259910 -1.043516 18 6 0 -1.192888 -3.190109 -0.467436 19 6 0 -0.986832 -4.556709 -0.644289 20 6 0 0.086140 -5.013078 -1.400928 21 6 0 0.949464 -4.091102 -1.987932 22 6 0 0.738250 -2.728507 -1.814454 23 1 0 1.413147 -2.024669 -2.287046 24 1 0 1.785088 -4.432467 -2.587376 25 1 0 0.247897 -6.075775 -1.535864 26 1 0 -1.667526 -5.262944 -0.183879 27 1 0 -2.031994 -2.859803 0.130508 28 7 0 0.677252 -0.015236 -0.533566 29 6 0 1.086575 1.081625 -1.434210 30 6 0 0.088407 2.219635 -1.520616 31 6 0 -0.213699 2.993238 -0.396853 32 6 0 -1.091730 4.066186 -0.492429 33 6 0 -1.679294 4.383513 -1.715805 34 6 0 -1.382844 3.621254 -2.840282 35 6 0 -0.503681 2.545131 -2.740526 36 1 0 -0.273932 1.956364 -3.621906 37 1 0 -1.835451 3.860315 -3.795250 38 1 0 -2.363430 5.220395 -1.789639 39 1 0 -1.316108 4.658490 0.386684 40 1 0 0.240454 2.757240 0.558878 41 1 0 2.036641 1.467007 -1.076441 42 1 0 1.257364 0.671293 -2.431880 43 6 0 1.358821 -0.356045 0.592690 44 6 0 2.745607 0.175953 0.820496 45 6 0 3.022301 0.821074 2.027800 46 6 0 4.314198 1.246551 2.313931 47 6 0 5.345531 1.004039 1.409946 48 6 0 5.078965 0.340903 0.215607 49 6 0 3.782269 -0.064096 -0.083925 50 1 0 3.582848 -0.578434 -1.016132 51 1 0 5.879783 0.138754 -0.485195 52 1 0 6.354114 1.327321 1.637515 53 1 0 4.517386 1.760786 3.245424 54 1 0 2.223002 0.989964 2.738790 55 8 0 0.872860 -1.118013 1.438733 56 1 0 -0.750911 -0.398419 -1.947719 57 8 0 -2.872663 -0.173707 -0.876000 58 1 0 -0.924698 -0.593705 1.551853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558205 0.1450681 0.1099384 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11186 -19.09633 -14.36868 -14.33364 -10.29462 Alpha occ. eigenvalues -- -10.27936 -10.23716 -10.22449 -10.22327 -10.20042 Alpha occ. eigenvalues -- -10.19744 -10.19238 -10.19075 -10.18911 -10.18659 Alpha occ. eigenvalues -- -10.18597 -10.18550 -10.18190 -10.18159 -10.18108 Alpha occ. eigenvalues -- -10.18105 -10.18081 -10.18042 -10.18034 -10.18013 Alpha occ. eigenvalues -- -10.17975 -10.17876 -10.16280 -10.15679 -10.15544 Alpha occ. eigenvalues -- -1.06323 -1.04421 -0.95904 -0.93099 -0.87629 Alpha occ. eigenvalues -- -0.87199 -0.86744 -0.81006 -0.78995 -0.78394 Alpha occ. eigenvalues -- -0.76856 -0.76368 -0.75735 -0.75664 -0.71969 Alpha occ. eigenvalues -- -0.70618 -0.69623 -0.69111 -0.64518 -0.62723 Alpha occ. eigenvalues -- -0.62350 -0.61759 -0.61276 -0.60618 -0.59948 Alpha occ. eigenvalues -- -0.57056 -0.56290 -0.54509 -0.53547 -0.52866 Alpha occ. eigenvalues -- -0.50778 -0.50479 -0.48665 -0.48173 -0.47634 Alpha occ. eigenvalues -- -0.47098 -0.46670 -0.46154 -0.45720 -0.45720 Alpha occ. eigenvalues -- -0.44900 -0.44590 -0.43741 -0.43580 -0.43416 Alpha occ. eigenvalues -- -0.43118 -0.42684 -0.42590 -0.42089 -0.41545 Alpha occ. eigenvalues -- -0.40661 -0.40384 -0.38941 -0.38554 -0.37970 Alpha occ. eigenvalues -- -0.37551 -0.37485 -0.37218 -0.37030 -0.36888 Alpha occ. eigenvalues -- -0.36148 -0.35789 -0.35580 -0.35294 -0.35086 Alpha occ. eigenvalues -- -0.34340 -0.34075 -0.30021 -0.28777 -0.27282 Alpha occ. eigenvalues -- -0.27107 -0.26640 -0.26571 -0.26249 -0.26207 Alpha occ. eigenvalues -- -0.25605 -0.25211 Alpha virt. eigenvalues -- -0.04836 -0.03374 -0.02761 -0.02545 -0.02285 Alpha virt. eigenvalues -- -0.01970 -0.00473 0.00212 0.00529 0.00799 Alpha virt. eigenvalues -- 0.00812 0.01431 0.02150 0.02455 0.02530 Alpha virt. eigenvalues -- 0.02947 0.03259 0.03626 0.03737 0.04112 Alpha virt. eigenvalues -- 0.04424 0.04648 0.04729 0.05253 0.05745 Alpha virt. eigenvalues -- 0.05870 0.06125 0.06255 0.06388 0.06650 Alpha virt. eigenvalues -- 0.07250 0.07379 0.07587 0.08122 0.08189 Alpha virt. eigenvalues -- 0.08584 0.09143 0.09613 0.09701 0.10192 Alpha virt. eigenvalues -- 0.10219 0.10410 0.10738 0.10935 0.11313 Alpha virt. eigenvalues -- 0.11376 0.11522 0.11964 0.12047 0.12298 Alpha virt. eigenvalues -- 0.12646 0.12750 0.12974 0.13217 0.13486 Alpha virt. eigenvalues -- 0.13750 0.13883 0.14127 0.14493 0.14804 Alpha virt. eigenvalues -- 0.14866 0.15203 0.15503 0.15816 0.15888 Alpha virt. eigenvalues -- 0.16016 0.16150 0.16607 0.16744 0.16916 Alpha virt. eigenvalues -- 0.17099 0.17336 0.17369 0.17684 0.17773 Alpha virt. eigenvalues -- 0.18243 0.18417 0.18589 0.18685 0.19025 Alpha virt. eigenvalues -- 0.19095 0.19367 0.19410 0.19521 0.19753 Alpha virt. eigenvalues -- 0.19846 0.20316 0.20456 0.20601 0.20777 Alpha virt. eigenvalues -- 0.20895 0.21017 0.21281 0.21324 0.21416 Alpha virt. eigenvalues -- 0.21887 0.22249 0.22390 0.22582 0.22630 Alpha virt. eigenvalues -- 0.22711 0.23120 0.23183 0.23432 0.23920 Alpha virt. eigenvalues -- 0.23973 0.24137 0.24407 0.24645 0.24724 Alpha virt. eigenvalues -- 0.25087 0.25494 0.25641 0.25789 0.25959 Alpha virt. eigenvalues -- 0.26102 0.26131 0.26643 0.26890 0.27049 Alpha virt. eigenvalues -- 0.27262 0.27449 0.27514 0.27762 0.27816 Alpha virt. eigenvalues -- 0.27968 0.28220 0.28612 0.28899 0.29207 Alpha virt. eigenvalues -- 0.29247 0.29459 0.29628 0.29995 0.30474 Alpha virt. eigenvalues -- 0.30939 0.31098 0.31385 0.31708 0.31877 Alpha virt. eigenvalues -- 0.31959 0.32293 0.32667 0.32934 0.33205 Alpha virt. eigenvalues -- 0.33452 0.33708 0.33900 0.34448 0.34622 Alpha virt. eigenvalues -- 0.34864 0.35286 0.35436 0.35891 0.36058 Alpha virt. eigenvalues -- 0.36488 0.36574 0.36815 0.37733 0.37771 Alpha virt. eigenvalues -- 0.38320 0.39023 0.39496 0.39982 0.40357 Alpha virt. eigenvalues -- 0.40918 0.41300 0.41686 0.42932 0.43372 Alpha virt. eigenvalues -- 0.43506 0.43876 0.44934 0.45018 0.45450 Alpha virt. eigenvalues -- 0.45914 0.46213 0.46953 0.47043 0.47525 Alpha virt. eigenvalues -- 0.48275 0.48710 0.49125 0.49533 0.50149 Alpha virt. eigenvalues -- 0.50476 0.50728 0.50880 0.51067 0.51327 Alpha virt. eigenvalues -- 0.51518 0.51979 0.52292 0.52941 0.53093 Alpha virt. eigenvalues -- 0.53159 0.53417 0.53765 0.53887 0.54132 Alpha virt. eigenvalues -- 0.54390 0.54429 0.55157 0.55348 0.55740 Alpha virt. eigenvalues -- 0.55927 0.56494 0.56748 0.57282 0.57703 Alpha virt. eigenvalues -- 0.57824 0.58245 0.58665 0.58916 0.59394 Alpha virt. eigenvalues -- 0.60087 0.60384 0.60936 0.61471 0.61660 Alpha virt. eigenvalues -- 0.62007 0.62263 0.62621 0.62768 0.63047 Alpha virt. eigenvalues -- 0.63264 0.63903 0.63969 0.64082 0.64334 Alpha virt. eigenvalues -- 0.64562 0.64889 0.64936 0.65107 0.65221 Alpha virt. eigenvalues -- 0.65640 0.65680 0.65932 0.66365 0.66461 Alpha virt. eigenvalues -- 0.67012 0.67142 0.67654 0.67963 0.68124 Alpha virt. eigenvalues -- 0.68741 0.68940 0.69508 0.69633 0.69738 Alpha virt. eigenvalues -- 0.70022 0.70646 0.70839 0.71515 0.71903 Alpha virt. eigenvalues -- 0.71971 0.72178 0.72500 0.72922 0.73134 Alpha virt. eigenvalues -- 0.73368 0.73657 0.74493 0.74784 0.74885 Alpha virt. eigenvalues -- 0.75253 0.75341 0.76169 0.76412 0.76859 Alpha virt. eigenvalues -- 0.77200 0.77646 0.77727 0.78272 0.78446 Alpha virt. eigenvalues -- 0.78678 0.78963 0.79304 0.79457 0.79843 Alpha virt. eigenvalues -- 0.80245 0.80447 0.80524 0.80792 0.81088 Alpha virt. eigenvalues -- 0.81375 0.81490 0.81821 0.82035 0.82226 Alpha virt. eigenvalues -- 0.82621 0.82913 0.83171 0.83303 0.83595 Alpha virt. eigenvalues -- 0.84171 0.84463 0.84682 0.84951 0.85201 Alpha virt. eigenvalues -- 0.85412 0.86264 0.86426 0.86861 0.87043 Alpha virt. eigenvalues -- 0.87658 0.88303 0.88763 0.89521 0.89647 Alpha virt. eigenvalues -- 0.90533 0.91081 0.91785 0.92192 0.92823 Alpha virt. eigenvalues -- 0.93480 0.93980 0.94684 0.95440 0.95862 Alpha virt. eigenvalues -- 0.96367 0.96989 0.97764 0.98679 0.99576 Alpha virt. eigenvalues -- 0.99813 1.00585 1.00940 1.01740 1.01990 Alpha virt. eigenvalues -- 1.02578 1.02825 1.03211 1.03723 1.04570 Alpha virt. eigenvalues -- 1.05505 1.06354 1.06565 1.07505 1.07737 Alpha virt. eigenvalues -- 1.08417 1.09229 1.10159 1.10947 1.11819 Alpha virt. eigenvalues -- 1.12154 1.13098 1.13339 1.14049 1.14364 Alpha virt. eigenvalues -- 1.15103 1.15617 1.16166 1.16659 1.17498 Alpha virt. eigenvalues -- 1.18063 1.18428 1.19043 1.19485 1.19791 Alpha virt. eigenvalues -- 1.20311 1.20634 1.20798 1.21237 1.21847 Alpha virt. eigenvalues -- 1.22106 1.22509 1.22710 1.23375 1.24085 Alpha virt. eigenvalues -- 1.24582 1.24846 1.25166 1.25819 1.25934 Alpha virt. eigenvalues -- 1.26167 1.27055 1.28033 1.28202 1.28770 Alpha virt. eigenvalues -- 1.29449 1.30419 1.30681 1.31376 1.31921 Alpha virt. eigenvalues -- 1.32192 1.32437 1.32505 1.33300 1.33576 Alpha virt. eigenvalues -- 1.33820 1.34316 1.34577 1.34987 1.35524 Alpha virt. eigenvalues -- 1.35606 1.36062 1.36250 1.36360 1.36976 Alpha virt. eigenvalues -- 1.37357 1.37764 1.38427 1.38691 1.38811 Alpha virt. eigenvalues -- 1.39950 1.40187 1.40446 1.41154 1.42388 Alpha virt. eigenvalues -- 1.42783 1.43424 1.44111 1.44555 1.44927 Alpha virt. eigenvalues -- 1.45717 1.47651 1.48030 1.48140 1.48517 Alpha virt. eigenvalues -- 1.49457 1.49562 1.49985 1.50663 1.51144 Alpha virt. eigenvalues -- 1.52014 1.52066 1.52698 1.53440 1.53606 Alpha virt. eigenvalues -- 1.54283 1.55192 1.55507 1.56086 1.56200 Alpha virt. eigenvalues -- 1.56809 1.57465 1.58168 1.58426 1.58729 Alpha virt. eigenvalues -- 1.59725 1.60048 1.61406 1.61865 1.62404 Alpha virt. eigenvalues -- 1.62999 1.63556 1.63637 1.64868 1.65070 Alpha virt. eigenvalues -- 1.65761 1.66842 1.68112 1.68643 1.68850 Alpha virt. eigenvalues -- 1.69254 1.69850 1.71011 1.72414 1.74347 Alpha virt. eigenvalues -- 1.75264 1.76773 1.77390 1.78202 1.79125 Alpha virt. eigenvalues -- 1.79636 1.80354 1.81024 1.81581 1.82404 Alpha virt. eigenvalues -- 1.83524 1.83655 1.85073 1.85744 1.86585 Alpha virt. eigenvalues -- 1.87187 1.88425 1.89733 1.91008 1.91612 Alpha virt. eigenvalues -- 1.92441 1.93747 1.94080 1.94294 1.94977 Alpha virt. eigenvalues -- 1.96154 1.96521 1.97119 1.98552 1.98945 Alpha virt. eigenvalues -- 1.99726 2.00465 2.01113 2.01396 2.02184 Alpha virt. eigenvalues -- 2.02607 2.02995 2.04838 2.06783 2.07900 Alpha virt. eigenvalues -- 2.09669 2.12776 2.13850 2.15037 2.16303 Alpha virt. eigenvalues -- 2.17160 2.17927 2.18949 2.20030 2.21362 Alpha virt. eigenvalues -- 2.22907 2.24509 2.25348 2.26325 2.26732 Alpha virt. eigenvalues -- 2.26832 2.27840 2.29487 2.31139 2.31464 Alpha virt. eigenvalues -- 2.31948 2.33831 2.34108 2.34534 2.35275 Alpha virt. eigenvalues -- 2.35415 2.35895 2.36547 2.37078 2.38006 Alpha virt. eigenvalues -- 2.38203 2.38983 2.39519 2.41708 2.42543 Alpha virt. eigenvalues -- 2.43445 2.44311 2.44787 2.45945 2.47111 Alpha virt. eigenvalues -- 2.47648 2.48272 2.49882 2.51023 2.53782 Alpha virt. eigenvalues -- 2.54362 2.56616 2.59645 2.61156 2.61692 Alpha virt. eigenvalues -- 2.62759 2.63877 2.66266 2.66630 2.66770 Alpha virt. eigenvalues -- 2.66978 2.67180 2.68187 2.68285 2.69073 Alpha virt. eigenvalues -- 2.70217 2.71050 2.72146 2.72440 2.73127 Alpha virt. eigenvalues -- 2.74591 2.75091 2.75513 2.76007 2.76683 Alpha virt. eigenvalues -- 2.76856 2.77299 2.77593 2.78249 2.79214 Alpha virt. eigenvalues -- 2.80235 2.80534 2.81589 2.82278 2.83299 Alpha virt. eigenvalues -- 2.84233 2.84334 2.84806 2.85303 2.85977 Alpha virt. eigenvalues -- 2.86035 2.86699 2.87954 2.90321 2.90751 Alpha virt. eigenvalues -- 2.91096 2.91671 2.92584 2.93607 2.94037 Alpha virt. eigenvalues -- 2.95163 2.96219 2.96632 2.97544 2.98504 Alpha virt. eigenvalues -- 2.98706 2.98954 3.00428 3.01200 3.01510 Alpha virt. eigenvalues -- 3.03336 3.05421 3.06325 3.06717 3.08530 Alpha virt. eigenvalues -- 3.09069 3.10539 3.11635 3.11754 3.12382 Alpha virt. eigenvalues -- 3.12732 3.13139 3.14910 3.15544 3.16618 Alpha virt. eigenvalues -- 3.17342 3.17722 3.18134 3.19402 3.19826 Alpha virt. eigenvalues -- 3.20308 3.20933 3.22233 3.22346 3.23133 Alpha virt. eigenvalues -- 3.23803 3.24039 3.24896 3.25042 3.25856 Alpha virt. eigenvalues -- 3.26863 3.27988 3.28275 3.28557 3.29904 Alpha virt. eigenvalues -- 3.30625 3.30710 3.31613 3.31836 3.32162 Alpha virt. eigenvalues -- 3.32591 3.32903 3.33195 3.33658 3.34175 Alpha virt. eigenvalues -- 3.34543 3.35044 3.35308 3.36763 3.37030 Alpha virt. eigenvalues -- 3.37953 3.38189 3.38957 3.40398 3.41577 Alpha virt. eigenvalues -- 3.42059 3.42475 3.42607 3.42931 3.44126 Alpha virt. eigenvalues -- 3.44796 3.45298 3.45907 3.46966 3.47595 Alpha virt. eigenvalues -- 3.48205 3.49231 3.50118 3.50882 3.51066 Alpha virt. eigenvalues -- 3.51884 3.53007 3.53579 3.54387 3.54960 Alpha virt. eigenvalues -- 3.55113 3.56486 3.56748 3.57075 3.57256 Alpha virt. eigenvalues -- 3.58069 3.58380 3.58632 3.59206 3.59566 Alpha virt. eigenvalues -- 3.59817 3.59936 3.60271 3.61018 3.61226 Alpha virt. eigenvalues -- 3.61588 3.62398 3.62839 3.63108 3.63472 Alpha virt. eigenvalues -- 3.64070 3.64306 3.65104 3.65654 3.65904 Alpha virt. eigenvalues -- 3.66400 3.67158 3.67400 3.68322 3.68971 Alpha virt. eigenvalues -- 3.69131 3.70570 3.71449 3.71912 3.72446 Alpha virt. eigenvalues -- 3.73034 3.73411 3.74584 3.74640 3.75205 Alpha virt. eigenvalues -- 3.75575 3.76290 3.76579 3.77210 3.77396 Alpha virt. eigenvalues -- 3.77897 3.78694 3.79302 3.79617 3.80408 Alpha virt. eigenvalues -- 3.81467 3.82056 3.83155 3.83731 3.84509 Alpha virt. eigenvalues -- 3.85152 3.85397 3.86313 3.87047 3.87941 Alpha virt. eigenvalues -- 3.88657 3.89490 3.89947 3.90354 3.91234 Alpha virt. eigenvalues -- 3.92411 3.92965 3.93145 3.93782 3.94052 Alpha virt. eigenvalues -- 3.94968 3.95516 3.96020 3.96878 3.97003 Alpha virt. eigenvalues -- 3.98015 3.98272 3.99357 3.99762 4.01151 Alpha virt. eigenvalues -- 4.02744 4.03896 4.05466 4.06930 4.08727 Alpha virt. eigenvalues -- 4.10286 4.12264 4.13295 4.13760 4.14934 Alpha virt. eigenvalues -- 4.15789 4.17693 4.18334 4.22413 4.23109 Alpha virt. eigenvalues -- 4.23708 4.25667 4.25806 4.27228 4.29962 Alpha virt. eigenvalues -- 4.31440 4.33737 4.37814 4.39776 4.42843 Alpha virt. eigenvalues -- 4.50457 4.52769 4.53098 4.53673 4.54447 Alpha virt. eigenvalues -- 4.54757 4.59015 4.59684 4.64391 4.65544 Alpha virt. eigenvalues -- 4.65941 4.82772 4.83583 4.84663 4.85510 Alpha virt. eigenvalues -- 4.87903 4.90547 5.01663 5.03197 5.12428 Alpha virt. eigenvalues -- 5.14963 5.16571 5.20239 5.22972 5.24928 Alpha virt. eigenvalues -- 5.26647 5.28134 5.28892 5.29057 5.30941 Alpha virt. eigenvalues -- 5.31841 5.34785 5.47971 5.52026 5.58377 Alpha virt. eigenvalues -- 5.63780 5.74248 5.91997 6.10085 6.16449 Alpha virt. eigenvalues -- 6.87974 6.92763 6.95628 6.99201 7.07861 Alpha virt. eigenvalues -- 7.10366 7.31203 7.32119 7.32988 7.34491 Alpha virt. eigenvalues -- 23.69529 23.71936 23.73052 23.83222 23.94550 Alpha virt. eigenvalues -- 23.96911 23.98636 24.00199 24.00591 24.00894 Alpha virt. eigenvalues -- 24.04003 24.06115 24.06150 24.06462 24.07328 Alpha virt. eigenvalues -- 24.08163 24.09907 24.10909 24.11691 24.11832 Alpha virt. eigenvalues -- 24.12537 24.13924 24.16210 24.23478 24.27038 Alpha virt. eigenvalues -- 24.29742 35.65743 35.73936 50.08152 50.11712 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.391823 2 C -0.457847 3 H 0.133229 4 H 0.149562 5 H 0.130098 6 C -0.513556 7 H 0.130765 8 H 0.150211 9 H 0.131335 10 C -0.537796 11 H 0.140762 12 H 0.139691 13 H 0.143295 14 N -0.198722 15 C -0.073994 16 C -0.179750 17 C 0.542743 18 C -0.175354 19 C -0.308254 20 C -0.107109 21 C -0.291619 22 C 0.068171 23 H 0.114655 24 H 0.105787 25 H 0.106796 26 H 0.104794 27 H 0.124626 28 N 0.290471 29 C -0.495144 30 C 0.754700 31 C -0.480163 32 C -0.243975 33 C -0.127109 34 C -0.163938 35 C -0.116195 36 H 0.108610 37 H 0.106461 38 H 0.106922 39 H 0.109995 40 H 0.130561 41 H 0.180282 42 H 0.153228 43 C 0.119882 44 C 0.302831 45 C -0.133986 46 C -0.211234 47 C -0.087396 48 C -0.336998 49 C -0.063594 50 H 0.133354 51 H 0.110589 52 H 0.111744 53 H 0.110177 54 H 0.128956 55 O -0.474234 56 H 0.171073 57 O -0.482772 58 H 0.322556 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391823 2 C -0.044957 6 C -0.101245 10 C -0.114047 14 N 0.123834 15 C -0.073994 16 C -0.008677 17 C 0.542743 18 C -0.050728 19 C -0.203459 20 C -0.000313 21 C -0.185833 22 C 0.182826 28 N 0.290471 29 C -0.161634 30 C 0.754700 31 C -0.349602 32 C -0.133979 33 C -0.020187 34 C -0.057476 35 C -0.007585 43 C 0.119882 44 C 0.302831 45 C -0.005031 46 C -0.101057 47 C 0.024348 48 C -0.226409 49 C 0.069761 55 O -0.474234 57 O -0.482772 Electronic spatial extent (au): = 11557.1187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7681 Y= 2.7074 Z= 0.2196 Tot= 5.4876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8940 YY= -170.7771 ZZ= -167.3693 XY= 0.8767 XZ= -15.0860 YZ= 7.3705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2139 YY= -1.0969 ZZ= 2.3108 XY= 0.8767 XZ= -15.0860 YZ= 7.3705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.1539 YYY= -38.3642 ZZZ= 4.7400 XYY= -39.7537 XXY= 25.0876 XXZ= 41.4364 XZZ= 1.8651 YZZ= 32.1657 YYZ= -6.2595 XYZ= 45.4597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6287.7833 YYYY= -5720.1159 ZZZZ= -3051.5720 XXXY= 114.0797 XXXZ= -84.2325 YYYX= -156.0188 YYYZ= 82.7293 ZZZX= -19.8067 ZZZY= -28.1508 XXYY= -2124.9345 XXZZ= -1555.9024 YYZZ= -1538.0608 XXYZ= 72.9220 YYXZ= -0.6646 ZZXY= -31.5579 N-N= 2.946810391257D+03 E-N=-8.843290181688D+03 KE= 1.262541969569D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\11- Jul-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol )\\C26H28O2N2 Ugi Model CREST 2\\0,1\C,0.1830589481,0.3161134508,-0.12 75429745\C,-0.027488908,0.009173793,1.3638867069\H,0.9338431568,0.0145 050366,1.882502744\H,-0.6742374834,0.7526716867,1.8283625667\H,-0.4774 144105,-0.9776932746,1.49425876\C,0.8517795215,1.6863561909,-0.3096875 856\H,1.0091671837,1.8989348323,-1.36900079\H,0.2408076081,2.480491468 5,0.1167092066\H,1.8238361378,1.6890490294,0.1883748956\C,1.0588291236 ,-0.7728513831,-0.7603713691\H,1.2186058497,-0.5789205046,-1.823629096 5\H,2.0324999959,-0.7981026453,-0.2691444278\H,0.5999524947,-1.7589059 745,-0.6528237771\N,-1.1125658593,0.2740031115,-0.8515707957\C,-2.1709 883382,1.0714971504,-0.6474757889\C,-3.4338274298,0.7982879604,-1.5099 511451\C,-4.3525585618,-0.2758547348,-0.9219679567\C,-4.0386973526,-0. 9832249142,0.2370310472\C,-4.9340185401,-1.9079227796,0.7705727601\C,- 6.1574465852,-2.1383321646,0.1523646687\C,-6.4839936399,-1.4300601322, -1.0016106974\C,-5.5913495376,-0.5042854995,-1.5283916719\H,-5.8657353 606,0.0459686258,-2.4206632191\H,-7.4377564368,-1.5933261694,-1.489271 0746\H,-6.8522211185,-2.8595295658,0.5657160603\H,-4.6681471295,-2.450 3031796,1.6701418677\H,-3.0902869619,-0.8255921267,0.7334259212\N,-3.2 191876887,0.6350445691,-2.9709627165\C,-3.5321397201,1.8195184899,-3.7 961242326\C,-2.6566110858,3.0240950909,-3.5109624492\C,-1.2801740837,2 .9802948919,-3.7477693037\C,-0.4895642724,4.1025771913,-3.5316477752\C ,-1.0652056217,5.2878932724,-3.0775101786\C,-2.4344231127,5.3421015979 ,-2.8415537361\C,-3.2237739391,4.2146061998,-3.057414552\H,-4.29167201 27,4.2641356265,-2.8746484699\H,-2.8903513585,6.2591544369,-2.48784381 07\H,-0.4482556412,6.1625637071,-2.9096165604\H,0.5762901328,4.0550511 561,-3.7206032522\H,-0.8227122291,2.0643837796,-4.1044288461\H,-3.4203 058392,1.5361261156,-4.8383937662\H,-4.5798787302,2.0871421459,-3.6428 101995\C,-2.766610143,-0.5398015614,-3.4848202573\C,-2.8484987857,-0.7 930677935,-4.9637525466\C,-1.689485438,-1.1820891817,-5.6387900464\C,- 1.7428979796,-1.5130254193,-6.9876887777\C,-2.9593640766,-1.4873126603 ,-7.6653297343\C,-4.1210352943,-1.1225326798,-6.9910081304\C,-4.066095 0633,-0.7672233712,-5.6471697803\H,-4.9744529161,-0.4832484229,-5.1299 006986\H,-5.0716027475,-1.1130046292,-7.5102643433\H,-3.0022105617,-1. 7545139704,-8.7142843813\H,-0.8365732063,-1.7979539574,-7.5080674244\H ,-0.7480666745,-1.221845483,-5.1048796527\O,-2.3008651789,-1.427991944 7,-2.7590499093\H,-3.974259271,1.7404217423,-1.4236049086\O,-2.2234186 182,1.9813934648,0.1818238988\H,-1.2723574661,-0.4978511262,-1.4957535 869\\Version=ES64L-G16RevC.01\State=1-A\HF=-1267.9997579\RMSD=2.592e-0 9\RMSF=2.322e-06\Dipole=-0.1122147,0.0375273,-2.1557239\Quadrupole=11. 3506349,-9.810495,-1.5401399,0.2640152,4.3324202,-5.0893364\PG=C01 [X( C26H28N2O2)]\\@ The archive entry for this job was punched. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 11 days 19 hours 43 minutes 57.5 seconds. Elapsed time: 0 days 17 hours 49 minutes 42.6 seconds. File lengths (MBytes): RWF= 914 Int= 0 D2E= 0 Chk= 91 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 13:22:45 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 ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" ---------------------------- C26H28O2N2 Ugi Model CREST 2 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1830589481,0.3161134508,-0.1275429745 C,0,-0.027488908,0.009173793,1.3638867069 H,0,0.9338431568,0.0145050366,1.882502744 H,0,-0.6742374834,0.7526716867,1.8283625667 H,0,-0.4774144105,-0.9776932746,1.49425876 C,0,0.8517795215,1.6863561909,-0.3096875856 H,0,1.0091671837,1.8989348323,-1.36900079 H,0,0.2408076081,2.4804914685,0.1167092066 H,0,1.8238361378,1.6890490294,0.1883748956 C,0,1.0588291236,-0.7728513831,-0.7603713691 H,0,1.2186058497,-0.5789205046,-1.8236290965 H,0,2.0324999959,-0.7981026453,-0.2691444278 H,0,0.5999524947,-1.7589059745,-0.6528237771 N,0,-1.1125658593,0.2740031115,-0.8515707957 C,0,-2.1709883382,1.0714971504,-0.6474757889 C,0,-3.4338274298,0.7982879604,-1.5099511451 C,0,-4.3525585618,-0.2758547348,-0.9219679567 C,0,-4.0386973526,-0.9832249142,0.2370310472 C,0,-4.9340185401,-1.9079227796,0.7705727601 C,0,-6.1574465852,-2.1383321646,0.1523646687 C,0,-6.4839936399,-1.4300601322,-1.0016106974 C,0,-5.5913495376,-0.5042854995,-1.5283916719 H,0,-5.8657353606,0.0459686258,-2.4206632191 H,0,-7.4377564368,-1.5933261694,-1.4892710746 H,0,-6.8522211185,-2.8595295658,0.5657160603 H,0,-4.6681471295,-2.4503031796,1.6701418677 H,0,-3.0902869619,-0.8255921267,0.7334259212 N,0,-3.2191876887,0.6350445691,-2.9709627165 C,0,-3.5321397201,1.8195184899,-3.7961242326 C,0,-2.6566110858,3.0240950909,-3.5109624492 C,0,-1.2801740837,2.9802948919,-3.7477693037 C,0,-0.4895642724,4.1025771913,-3.5316477752 C,0,-1.0652056217,5.2878932724,-3.0775101786 C,0,-2.4344231127,5.3421015979,-2.8415537361 C,0,-3.2237739391,4.2146061998,-3.057414552 H,0,-4.2916720127,4.2641356265,-2.8746484699 H,0,-2.8903513585,6.2591544369,-2.4878438107 H,0,-0.4482556412,6.1625637071,-2.9096165604 H,0,0.5762901328,4.0550511561,-3.7206032522 H,0,-0.8227122291,2.0643837796,-4.1044288461 H,0,-3.4203058392,1.5361261156,-4.8383937662 H,0,-4.5798787302,2.0871421459,-3.6428101995 C,0,-2.766610143,-0.5398015614,-3.4848202573 C,0,-2.8484987857,-0.7930677935,-4.9637525466 C,0,-1.689485438,-1.1820891817,-5.6387900464 C,0,-1.7428979796,-1.5130254193,-6.9876887777 C,0,-2.9593640766,-1.4873126603,-7.6653297343 C,0,-4.1210352943,-1.1225326798,-6.9910081304 C,0,-4.0660950633,-0.7672233712,-5.6471697803 H,0,-4.9744529161,-0.4832484229,-5.1299006986 H,0,-5.0716027475,-1.1130046292,-7.5102643433 H,0,-3.0022105617,-1.7545139704,-8.7142843813 H,0,-0.8365732063,-1.7979539574,-7.5080674244 H,0,-0.7480666745,-1.221845483,-5.1048796527 O,0,-2.3008651789,-1.4279919447,-2.7590499093 H,0,-3.974259271,1.7404217423,-1.4236049086 O,0,-2.2234186182,1.9813934648,0.1818238988 H,0,-1.2723574661,-0.4978511262,-1.4957535869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5356 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.534 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4848 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0922 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.3409 calculate D2E/DX2 analytically ! ! R15 R(14,58) 1.018 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.5535 calculate D2E/DX2 analytically ! ! R17 R(15,57) 1.2322 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5309 calculate D2E/DX2 analytically ! ! R19 R(16,28) 1.4857 calculate D2E/DX2 analytically ! ! R20 R(16,56) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.3936 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.398 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3933 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.082 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.39 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3928 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0834 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3897 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0836 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0836 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.4771 calculate D2E/DX2 analytically ! ! R33 R(28,43) 1.3598 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.5162 calculate D2E/DX2 analytically ! ! R35 R(29,41) 1.0859 calculate D2E/DX2 analytically ! ! R36 R(29,42) 1.0922 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3973 calculate D2E/DX2 analytically ! ! R38 R(30,35) 1.3945 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.3897 calculate D2E/DX2 analytically ! ! R40 R(31,40) 1.0841 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3938 calculate D2E/DX2 analytically ! ! R42 R(32,39) 1.0835 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.3905 calculate D2E/DX2 analytically ! ! R44 R(33,38) 1.0835 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.3932 calculate D2E/DX2 analytically ! ! R46 R(34,37) 1.0835 calculate D2E/DX2 analytically ! ! R47 R(35,36) 1.0846 calculate D2E/DX2 analytically ! ! R48 R(43,44) 1.5027 calculate D2E/DX2 analytically ! ! R49 R(43,55) 1.238 calculate D2E/DX2 analytically ! ! R50 R(44,45) 1.3965 calculate D2E/DX2 analytically ! ! R51 R(44,49) 1.3965 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.3899 calculate D2E/DX2 analytically ! ! R53 R(45,54) 1.083 calculate D2E/DX2 analytically ! ! R54 R(46,47) 1.3927 calculate D2E/DX2 analytically ! ! R55 R(46,53) 1.0832 calculate D2E/DX2 analytically ! ! R56 R(47,48) 1.3919 calculate D2E/DX2 analytically ! ! R57 R(47,52) 1.0833 calculate D2E/DX2 analytically ! ! R58 R(48,49) 1.3911 calculate D2E/DX2 analytically ! ! R59 R(48,51) 1.0832 calculate D2E/DX2 analytically ! ! R60 R(49,50) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.666 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6758 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.3609 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.6269 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.3328 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 106.0731 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8243 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0208 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.6461 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.4648 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0729 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.7325 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.5851 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.099 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.6142 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5905 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2795 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6017 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.0357 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.8908 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.1107 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.1688 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.5009 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.033 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 126.7052 calculate D2E/DX2 analytically ! ! A26 A(1,14,58) 117.843 calculate D2E/DX2 analytically ! ! A27 A(15,14,58) 115.0482 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 116.909 calculate D2E/DX2 analytically ! ! A29 A(14,15,57) 125.1141 calculate D2E/DX2 analytically ! ! A30 A(16,15,57) 117.9645 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 113.4544 calculate D2E/DX2 analytically ! ! A32 A(15,16,28) 116.6059 calculate D2E/DX2 analytically ! ! A33 A(15,16,56) 101.9549 calculate D2E/DX2 analytically ! ! A34 A(17,16,28) 112.7872 calculate D2E/DX2 analytically ! ! A35 A(17,16,56) 106.1769 calculate D2E/DX2 analytically ! ! A36 A(28,16,56) 104.1583 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 122.7115 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 118.6733 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 118.5134 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.7043 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 120.3312 calculate D2E/DX2 analytically ! ! A42 A(19,18,27) 118.9635 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.3504 calculate D2E/DX2 analytically ! ! A44 A(18,19,26) 119.5012 calculate D2E/DX2 analytically ! ! A45 A(20,19,26) 120.148 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.3771 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 120.3392 calculate D2E/DX2 analytically ! ! A48 A(21,20,25) 120.2834 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.1463 calculate D2E/DX2 analytically ! ! A50 A(20,21,24) 120.1733 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 119.6792 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 120.9019 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 119.9056 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.1925 calculate D2E/DX2 analytically ! ! A55 A(16,28,29) 115.5082 calculate D2E/DX2 analytically ! ! A56 A(16,28,43) 120.972 calculate D2E/DX2 analytically ! ! A57 A(29,28,43) 123.5196 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 114.1841 calculate D2E/DX2 analytically ! ! A59 A(28,29,41) 107.7644 calculate D2E/DX2 analytically ! ! A60 A(28,29,42) 108.7428 calculate D2E/DX2 analytically ! ! A61 A(30,29,41) 109.1711 calculate D2E/DX2 analytically ! ! A62 A(30,29,42) 109.4432 calculate D2E/DX2 analytically ! ! A63 A(41,29,42) 107.3063 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.7993 calculate D2E/DX2 analytically ! ! A65 A(29,30,35) 120.302 calculate D2E/DX2 analytically ! ! A66 A(31,30,35) 118.8487 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 120.5788 calculate D2E/DX2 analytically ! ! A68 A(30,31,40) 119.8595 calculate D2E/DX2 analytically ! ! A69 A(32,31,40) 119.5617 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.1654 calculate D2E/DX2 analytically ! ! A71 A(31,32,39) 119.8075 calculate D2E/DX2 analytically ! ! A72 A(33,32,39) 120.0268 calculate D2E/DX2 analytically ! ! A73 A(32,33,34) 119.6798 calculate D2E/DX2 analytically ! ! A74 A(32,33,38) 120.124 calculate D2E/DX2 analytically ! ! A75 A(34,33,38) 120.1962 calculate D2E/DX2 analytically ! ! A76 A(33,34,35) 120.0058 calculate D2E/DX2 analytically ! ! A77 A(33,34,37) 120.1828 calculate D2E/DX2 analytically ! ! A78 A(35,34,37) 119.8113 calculate D2E/DX2 analytically ! ! A79 A(30,35,34) 120.7214 calculate D2E/DX2 analytically ! ! A80 A(30,35,36) 119.6206 calculate D2E/DX2 analytically ! ! A81 A(34,35,36) 119.6575 calculate D2E/DX2 analytically ! ! A82 A(28,43,44) 119.9593 calculate D2E/DX2 analytically ! ! A83 A(28,43,55) 121.5698 calculate D2E/DX2 analytically ! ! A84 A(44,43,55) 118.4618 calculate D2E/DX2 analytically ! ! A85 A(43,44,45) 118.5186 calculate D2E/DX2 analytically ! ! A86 A(43,44,49) 121.7374 calculate D2E/DX2 analytically ! ! A87 A(45,44,49) 119.4852 calculate D2E/DX2 analytically ! ! A88 A(44,45,46) 120.2337 calculate D2E/DX2 analytically ! ! A89 A(44,45,54) 119.5609 calculate D2E/DX2 analytically ! ! A90 A(46,45,54) 120.2052 calculate D2E/DX2 analytically ! ! A91 A(45,46,47) 120.0906 calculate D2E/DX2 analytically ! ! A92 A(45,46,53) 119.781 calculate D2E/DX2 analytically ! ! A93 A(47,46,53) 120.1269 calculate D2E/DX2 analytically ! ! A94 A(46,47,48) 119.8752 calculate D2E/DX2 analytically ! ! A95 A(46,47,52) 120.0747 calculate D2E/DX2 analytically ! ! A96 A(48,47,52) 120.0497 calculate D2E/DX2 analytically ! ! A97 A(47,48,49) 120.132 calculate D2E/DX2 analytically ! ! A98 A(47,48,51) 120.165 calculate D2E/DX2 analytically ! ! A99 A(49,48,51) 119.7029 calculate D2E/DX2 analytically ! ! A100 A(44,49,48) 120.1624 calculate D2E/DX2 analytically ! ! A101 A(44,49,50) 120.1526 calculate D2E/DX2 analytically ! ! A102 A(48,49,50) 119.6799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.1778 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 60.77 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -178.4026 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 61.895 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -178.1571 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -57.3297 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 178.4036 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -61.6486 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 59.1788 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.4722 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -59.8685 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 60.1627 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 58.3703 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 179.0296 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -60.9391 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -58.0928 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 62.5665 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -177.4023 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 179.7064 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -60.662 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 58.8482 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) -58.5958 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 61.0358 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -179.4541 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) 60.5257 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) -179.8427 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -60.3325 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 62.6773 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,58) -109.6361 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -59.9367 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,58) 127.7499 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) -178.5931 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,58) 9.0936 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) -178.1771 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,57) 0.5064 calculate D2E/DX2 analytically ! ! D36 D(58,14,15,16) -5.6784 calculate D2E/DX2 analytically ! ! D37 D(58,14,15,57) 173.0051 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 85.424 calculate D2E/DX2 analytically ! ! D39 D(14,15,16,28) -48.1677 calculate D2E/DX2 analytically ! ! D40 D(14,15,16,56) -160.8544 calculate D2E/DX2 analytically ! ! D41 D(57,15,16,17) -93.3568 calculate D2E/DX2 analytically ! ! D42 D(57,15,16,28) 133.0515 calculate D2E/DX2 analytically ! ! D43 D(57,15,16,56) 20.3648 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) -3.2651 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,22) 173.0104 calculate D2E/DX2 analytically ! ! D46 D(28,16,17,18) 132.115 calculate D2E/DX2 analytically ! ! D47 D(28,16,17,22) -51.6094 calculate D2E/DX2 analytically ! ! D48 D(56,16,17,18) -114.4247 calculate D2E/DX2 analytically ! ! D49 D(56,16,17,22) 61.8509 calculate D2E/DX2 analytically ! ! D50 D(15,16,28,29) -100.6037 calculate D2E/DX2 analytically ! ! D51 D(15,16,28,43) 79.5322 calculate D2E/DX2 analytically ! ! D52 D(17,16,28,29) 125.5069 calculate D2E/DX2 analytically ! ! D53 D(17,16,28,43) -54.3572 calculate D2E/DX2 analytically ! ! D54 D(56,16,28,29) 10.8217 calculate D2E/DX2 analytically ! ! D55 D(56,16,28,43) -169.0424 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 176.9728 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,27) -3.3976 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) 0.6916 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,27) -179.6788 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,21) -177.3983 calculate D2E/DX2 analytically ! ! D61 D(16,17,22,23) 2.5046 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) -0.9644 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) 178.9385 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) -0.0235 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,26) 179.7292 calculate D2E/DX2 analytically ! ! D66 D(27,18,19,20) -179.6581 calculate D2E/DX2 analytically ! ! D67 D(27,18,19,26) 0.0946 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) -0.3877 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) 179.8165 calculate D2E/DX2 analytically ! ! D70 D(26,19,20,21) 179.8612 calculate D2E/DX2 analytically ! ! D71 D(26,19,20,25) 0.0655 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) 0.1179 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) -179.4776 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) 179.9138 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) 0.3182 calculate D2E/DX2 analytically ! ! D76 D(20,21,22,17) 0.5679 calculate D2E/DX2 analytically ! ! D77 D(20,21,22,23) -179.3358 calculate D2E/DX2 analytically ! ! D78 D(24,21,22,17) -179.8346 calculate D2E/DX2 analytically ! ! D79 D(24,21,22,23) 0.2618 calculate D2E/DX2 analytically ! ! D80 D(16,28,29,30) 63.6646 calculate D2E/DX2 analytically ! ! D81 D(16,28,29,41) -174.8765 calculate D2E/DX2 analytically ! ! D82 D(16,28,29,42) -58.8634 calculate D2E/DX2 analytically ! ! D83 D(43,28,29,30) -116.4751 calculate D2E/DX2 analytically ! ! D84 D(43,28,29,41) 4.9837 calculate D2E/DX2 analytically ! ! D85 D(43,28,29,42) 120.9968 calculate D2E/DX2 analytically ! ! D86 D(16,28,43,44) 166.2273 calculate D2E/DX2 analytically ! ! D87 D(16,28,43,55) -12.6602 calculate D2E/DX2 analytically ! ! D88 D(29,28,43,44) -13.6256 calculate D2E/DX2 analytically ! ! D89 D(29,28,43,55) 167.4869 calculate D2E/DX2 analytically ! ! D90 D(28,29,30,31) 63.5575 calculate D2E/DX2 analytically ! ! D91 D(28,29,30,35) -119.0434 calculate D2E/DX2 analytically ! ! D92 D(41,29,30,31) -57.1216 calculate D2E/DX2 analytically ! ! D93 D(41,29,30,35) 120.2775 calculate D2E/DX2 analytically ! ! D94 D(42,29,30,31) -174.2974 calculate D2E/DX2 analytically ! ! D95 D(42,29,30,35) 3.1017 calculate D2E/DX2 analytically ! ! D96 D(29,30,31,32) 177.6069 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,40) -2.3161 calculate D2E/DX2 analytically ! ! D98 D(35,30,31,32) 0.1705 calculate D2E/DX2 analytically ! ! D99 D(35,30,31,40) -179.7524 calculate D2E/DX2 analytically ! ! D100 D(29,30,35,34) -177.5272 calculate D2E/DX2 analytically ! ! D101 D(29,30,35,36) 2.2242 calculate D2E/DX2 analytically ! ! D102 D(31,30,35,34) -0.0777 calculate D2E/DX2 analytically ! ! D103 D(31,30,35,36) 179.6737 calculate D2E/DX2 analytically ! ! D104 D(30,31,32,33) -0.1366 calculate D2E/DX2 analytically ! ! D105 D(30,31,32,39) -179.9191 calculate D2E/DX2 analytically ! ! D106 D(40,31,32,33) 179.7866 calculate D2E/DX2 analytically ! ! D107 D(40,31,32,39) 0.0042 calculate D2E/DX2 analytically ! ! D108 D(31,32,33,34) 0.0072 calculate D2E/DX2 analytically ! ! D109 D(31,32,33,38) -179.9757 calculate D2E/DX2 analytically ! ! D110 D(39,32,33,34) 179.7892 calculate D2E/DX2 analytically ! ! D111 D(39,32,33,38) -0.1937 calculate D2E/DX2 analytically ! ! D112 D(32,33,34,35) 0.0851 calculate D2E/DX2 analytically ! ! D113 D(32,33,34,37) 179.9618 calculate D2E/DX2 analytically ! ! D114 D(38,33,34,35) -179.9321 calculate D2E/DX2 analytically ! ! D115 D(38,33,34,37) -0.0553 calculate D2E/DX2 analytically ! ! D116 D(33,34,35,30) -0.0494 calculate D2E/DX2 analytically ! ! D117 D(33,34,35,36) -179.8007 calculate D2E/DX2 analytically ! ! D118 D(37,34,35,30) -179.9266 calculate D2E/DX2 analytically ! ! D119 D(37,34,35,36) 0.3221 calculate D2E/DX2 analytically ! ! D120 D(28,43,44,45) 127.2805 calculate D2E/DX2 analytically ! ! D121 D(28,43,44,49) -58.5967 calculate D2E/DX2 analytically ! ! D122 D(55,43,44,45) -53.7977 calculate D2E/DX2 analytically ! ! D123 D(55,43,44,49) 120.3251 calculate D2E/DX2 analytically ! ! D124 D(43,44,45,46) 175.643 calculate D2E/DX2 analytically ! ! D125 D(43,44,45,54) -4.5106 calculate D2E/DX2 analytically ! ! D126 D(49,44,45,46) 1.3846 calculate D2E/DX2 analytically ! ! D127 D(49,44,45,54) -178.769 calculate D2E/DX2 analytically ! ! D128 D(43,44,49,48) -174.2707 calculate D2E/DX2 analytically ! ! D129 D(43,44,49,50) 4.9046 calculate D2E/DX2 analytically ! ! D130 D(45,44,49,48) -0.2033 calculate D2E/DX2 analytically ! ! D131 D(45,44,49,50) 178.972 calculate D2E/DX2 analytically ! ! D132 D(44,45,46,47) -1.4593 calculate D2E/DX2 analytically ! ! D133 D(44,45,46,53) 178.9895 calculate D2E/DX2 analytically ! ! D134 D(54,45,46,47) 178.6952 calculate D2E/DX2 analytically ! ! D135 D(54,45,46,53) -0.856 calculate D2E/DX2 analytically ! ! D136 D(45,46,47,48) 0.3449 calculate D2E/DX2 analytically ! ! D137 D(45,46,47,52) -179.4107 calculate D2E/DX2 analytically ! ! D138 D(53,46,47,48) 179.8945 calculate D2E/DX2 analytically ! ! D139 D(53,46,47,52) 0.139 calculate D2E/DX2 analytically ! ! D140 D(46,47,48,49) 0.8361 calculate D2E/DX2 analytically ! ! D141 D(46,47,48,51) -179.2272 calculate D2E/DX2 analytically ! ! D142 D(52,47,48,49) -179.4083 calculate D2E/DX2 analytically ! ! D143 D(52,47,48,51) 0.5284 calculate D2E/DX2 analytically ! ! D144 D(47,48,49,44) -0.905 calculate D2E/DX2 analytically ! ! D145 D(47,48,49,50) 179.9158 calculate D2E/DX2 analytically ! ! D146 D(51,48,49,44) 179.158 calculate D2E/DX2 analytically ! ! D147 D(51,48,49,50) -0.0212 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.932728 0.007790 2.060571 2 6 0 -4.022988 -1.070103 1.949289 3 1 0 -4.832544 -0.851823 2.649378 4 1 0 -4.437413 -1.104255 0.942365 5 1 0 -3.618110 -2.054350 2.195596 6 6 0 -3.510565 1.396842 1.753055 7 1 0 -2.737247 2.162511 1.841575 8 1 0 -3.923672 1.435439 0.746276 9 1 0 -4.305642 1.629032 2.465030 10 6 0 -2.339377 -0.001826 3.475185 11 1 0 -1.557036 0.753912 3.577451 12 1 0 -3.119397 0.214974 4.206309 13 1 0 -1.911847 -0.978362 3.716087 14 7 0 -1.807922 -0.298241 1.140903 15 6 0 -1.862624 -0.366824 -0.197086 16 6 0 -0.550478 -0.748875 -0.935719 17 6 0 -0.329741 -2.259910 -1.043516 18 6 0 -1.192888 -3.190109 -0.467436 19 6 0 -0.986832 -4.556709 -0.644289 20 6 0 0.086140 -5.013078 -1.400928 21 6 0 0.949464 -4.091102 -1.987932 22 6 0 0.738250 -2.728507 -1.814454 23 1 0 1.413147 -2.024669 -2.287046 24 1 0 1.785088 -4.432467 -2.587376 25 1 0 0.247897 -6.075775 -1.535864 26 1 0 -1.667526 -5.262944 -0.183879 27 1 0 -2.031994 -2.859803 0.130508 28 7 0 0.677252 -0.015236 -0.533566 29 6 0 1.086575 1.081625 -1.434210 30 6 0 0.088407 2.219635 -1.520616 31 6 0 -0.213699 2.993238 -0.396853 32 6 0 -1.091730 4.066186 -0.492429 33 6 0 -1.679294 4.383513 -1.715805 34 6 0 -1.382844 3.621254 -2.840282 35 6 0 -0.503681 2.545131 -2.740526 36 1 0 -0.273932 1.956364 -3.621906 37 1 0 -1.835451 3.860315 -3.795250 38 1 0 -2.363430 5.220395 -1.789639 39 1 0 -1.316108 4.658490 0.386684 40 1 0 0.240454 2.757240 0.558878 41 1 0 2.036641 1.467007 -1.076441 42 1 0 1.257364 0.671293 -2.431880 43 6 0 1.358821 -0.356045 0.592690 44 6 0 2.745607 0.175953 0.820496 45 6 0 3.022301 0.821074 2.027800 46 6 0 4.314198 1.246551 2.313931 47 6 0 5.345531 1.004039 1.409946 48 6 0 5.078965 0.340903 0.215607 49 6 0 3.782269 -0.064096 -0.083925 50 1 0 3.582848 -0.578434 -1.016132 51 1 0 5.879783 0.138754 -0.485195 52 1 0 6.354114 1.327321 1.637515 53 1 0 4.517386 1.760786 3.245424 54 1 0 2.223002 0.989964 2.738790 55 8 0 0.872860 -1.118013 1.438733 56 1 0 -0.750911 -0.398419 -1.947719 57 8 0 -2.872663 -0.173707 -0.876000 58 1 0 -0.924698 -0.593705 1.551853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558205 0.1450681 0.1099384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8103912571 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 1.00D-06 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269280/Gau-101041.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 47760300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3501 983. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-13 for 3229 3138. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975789 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 972 NBasis= 978 NAE= 107 NBE= 107 NFC= 0 NFV= 0 NROrb= 972 NOA= 107 NOB= 107 NVA= 865 NVB= 865 **** Warning!!: The largest alpha MO coefficient is 0.11012443D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 59 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 9.26D-14 1.00D-09 XBig12= 3.35D+02 4.19D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 9.26D-14 1.00D-09 XBig12= 7.53D+01 1.07D+00. 174 vectors produced by pass 2 Test12= 9.26D-14 1.00D-09 XBig12= 5.97D-01 4.69D-02. 174 vectors produced by pass 3 Test12= 9.26D-14 1.00D-09 XBig12= 2.37D-03 2.76D-03. 174 vectors produced by pass 4 Test12= 9.26D-14 1.00D-09 XBig12= 5.35D-06 1.25D-04. 164 vectors produced by pass 5 Test12= 9.26D-14 1.00D-09 XBig12= 8.47D-09 5.37D-06. 48 vectors produced by pass 6 Test12= 9.26D-14 1.00D-09 XBig12= 1.27D-11 2.59D-07. 3 vectors produced by pass 7 Test12= 9.26D-14 1.00D-09 XBig12= 1.53D-14 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1085 with 177 vectors. Isotropic polarizability for W= 0.000000 439.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11186 -19.09633 -14.36868 -14.33364 -10.29462 Alpha occ. eigenvalues -- -10.27936 -10.23716 -10.22449 -10.22327 -10.20042 Alpha occ. eigenvalues -- -10.19744 -10.19238 -10.19075 -10.18911 -10.18659 Alpha occ. eigenvalues -- -10.18597 -10.18550 -10.18190 -10.18159 -10.18108 Alpha occ. eigenvalues -- -10.18105 -10.18081 -10.18042 -10.18034 -10.18013 Alpha occ. eigenvalues -- -10.17975 -10.17876 -10.16280 -10.15679 -10.15544 Alpha occ. eigenvalues -- -1.06323 -1.04421 -0.95904 -0.93099 -0.87629 Alpha occ. eigenvalues -- -0.87199 -0.86744 -0.81006 -0.78995 -0.78394 Alpha occ. eigenvalues -- -0.76856 -0.76368 -0.75735 -0.75664 -0.71969 Alpha occ. eigenvalues -- -0.70618 -0.69623 -0.69111 -0.64518 -0.62723 Alpha occ. eigenvalues -- -0.62350 -0.61759 -0.61276 -0.60618 -0.59948 Alpha occ. eigenvalues -- -0.57056 -0.56290 -0.54509 -0.53547 -0.52866 Alpha occ. eigenvalues -- -0.50778 -0.50479 -0.48665 -0.48173 -0.47634 Alpha occ. eigenvalues -- -0.47098 -0.46670 -0.46154 -0.45720 -0.45720 Alpha occ. eigenvalues -- -0.44900 -0.44590 -0.43741 -0.43580 -0.43416 Alpha occ. eigenvalues -- -0.43118 -0.42684 -0.42590 -0.42089 -0.41545 Alpha occ. eigenvalues -- -0.40661 -0.40384 -0.38941 -0.38554 -0.37970 Alpha occ. eigenvalues -- -0.37551 -0.37485 -0.37218 -0.37030 -0.36888 Alpha occ. eigenvalues -- -0.36148 -0.35789 -0.35580 -0.35294 -0.35086 Alpha occ. eigenvalues -- -0.34340 -0.34075 -0.30021 -0.28777 -0.27282 Alpha occ. eigenvalues -- -0.27107 -0.26640 -0.26571 -0.26249 -0.26207 Alpha occ. eigenvalues -- -0.25605 -0.25211 Alpha virt. eigenvalues -- -0.04836 -0.03374 -0.02761 -0.02545 -0.02285 Alpha virt. eigenvalues -- -0.01970 -0.00473 0.00212 0.00529 0.00799 Alpha virt. eigenvalues -- 0.00812 0.01431 0.02150 0.02455 0.02530 Alpha virt. eigenvalues -- 0.02947 0.03259 0.03626 0.03737 0.04112 Alpha virt. eigenvalues -- 0.04424 0.04648 0.04729 0.05253 0.05745 Alpha virt. eigenvalues -- 0.05870 0.06125 0.06255 0.06388 0.06650 Alpha virt. eigenvalues -- 0.07250 0.07379 0.07587 0.08122 0.08189 Alpha virt. eigenvalues -- 0.08584 0.09143 0.09613 0.09701 0.10192 Alpha virt. eigenvalues -- 0.10219 0.10410 0.10738 0.10935 0.11313 Alpha virt. eigenvalues -- 0.11376 0.11522 0.11964 0.12047 0.12298 Alpha virt. eigenvalues -- 0.12646 0.12750 0.12974 0.13217 0.13486 Alpha virt. eigenvalues -- 0.13750 0.13883 0.14127 0.14493 0.14804 Alpha virt. eigenvalues -- 0.14866 0.15203 0.15503 0.15816 0.15888 Alpha virt. eigenvalues -- 0.16016 0.16150 0.16607 0.16744 0.16916 Alpha virt. eigenvalues -- 0.17099 0.17336 0.17369 0.17684 0.17773 Alpha virt. eigenvalues -- 0.18243 0.18417 0.18589 0.18685 0.19025 Alpha virt. eigenvalues -- 0.19095 0.19367 0.19410 0.19521 0.19753 Alpha virt. eigenvalues -- 0.19846 0.20316 0.20456 0.20601 0.20777 Alpha virt. eigenvalues -- 0.20895 0.21017 0.21281 0.21324 0.21416 Alpha virt. eigenvalues -- 0.21887 0.22249 0.22390 0.22582 0.22630 Alpha virt. eigenvalues -- 0.22711 0.23120 0.23183 0.23432 0.23920 Alpha virt. eigenvalues -- 0.23973 0.24137 0.24407 0.24645 0.24724 Alpha virt. eigenvalues -- 0.25087 0.25494 0.25641 0.25789 0.25959 Alpha virt. eigenvalues -- 0.26102 0.26131 0.26643 0.26890 0.27049 Alpha virt. eigenvalues -- 0.27262 0.27449 0.27514 0.27762 0.27816 Alpha virt. eigenvalues -- 0.27968 0.28220 0.28612 0.28899 0.29207 Alpha virt. eigenvalues -- 0.29247 0.29459 0.29628 0.29995 0.30474 Alpha virt. eigenvalues -- 0.30939 0.31098 0.31385 0.31708 0.31877 Alpha virt. eigenvalues -- 0.31959 0.32293 0.32667 0.32934 0.33205 Alpha virt. eigenvalues -- 0.33452 0.33708 0.33900 0.34448 0.34622 Alpha virt. eigenvalues -- 0.34864 0.35286 0.35436 0.35891 0.36058 Alpha virt. eigenvalues -- 0.36488 0.36574 0.36815 0.37733 0.37771 Alpha virt. eigenvalues -- 0.38320 0.39023 0.39496 0.39982 0.40357 Alpha virt. eigenvalues -- 0.40918 0.41300 0.41686 0.42932 0.43372 Alpha virt. eigenvalues -- 0.43506 0.43876 0.44934 0.45018 0.45450 Alpha virt. eigenvalues -- 0.45914 0.46213 0.46953 0.47043 0.47525 Alpha virt. eigenvalues -- 0.48275 0.48710 0.49125 0.49533 0.50149 Alpha virt. eigenvalues -- 0.50476 0.50728 0.50880 0.51067 0.51327 Alpha virt. eigenvalues -- 0.51518 0.51979 0.52292 0.52941 0.53093 Alpha virt. eigenvalues -- 0.53159 0.53417 0.53765 0.53887 0.54132 Alpha virt. eigenvalues -- 0.54390 0.54429 0.55157 0.55348 0.55740 Alpha virt. eigenvalues -- 0.55927 0.56494 0.56748 0.57282 0.57703 Alpha virt. eigenvalues -- 0.57824 0.58245 0.58665 0.58916 0.59394 Alpha virt. eigenvalues -- 0.60087 0.60384 0.60936 0.61471 0.61660 Alpha virt. eigenvalues -- 0.62007 0.62263 0.62621 0.62768 0.63047 Alpha virt. eigenvalues -- 0.63264 0.63903 0.63969 0.64082 0.64334 Alpha virt. eigenvalues -- 0.64562 0.64889 0.64936 0.65107 0.65221 Alpha virt. eigenvalues -- 0.65640 0.65680 0.65932 0.66365 0.66461 Alpha virt. eigenvalues -- 0.67012 0.67142 0.67654 0.67963 0.68124 Alpha virt. eigenvalues -- 0.68741 0.68940 0.69508 0.69633 0.69738 Alpha virt. eigenvalues -- 0.70022 0.70646 0.70839 0.71515 0.71903 Alpha virt. eigenvalues -- 0.71971 0.72178 0.72500 0.72922 0.73134 Alpha virt. eigenvalues -- 0.73368 0.73657 0.74493 0.74784 0.74885 Alpha virt. eigenvalues -- 0.75253 0.75341 0.76169 0.76412 0.76859 Alpha virt. eigenvalues -- 0.77200 0.77646 0.77727 0.78272 0.78446 Alpha virt. eigenvalues -- 0.78678 0.78963 0.79304 0.79457 0.79843 Alpha virt. eigenvalues -- 0.80245 0.80447 0.80524 0.80792 0.81088 Alpha virt. eigenvalues -- 0.81375 0.81490 0.81821 0.82035 0.82226 Alpha virt. eigenvalues -- 0.82621 0.82913 0.83171 0.83303 0.83595 Alpha virt. eigenvalues -- 0.84171 0.84463 0.84682 0.84951 0.85201 Alpha virt. eigenvalues -- 0.85412 0.86264 0.86426 0.86861 0.87043 Alpha virt. eigenvalues -- 0.87658 0.88303 0.88763 0.89521 0.89647 Alpha virt. eigenvalues -- 0.90533 0.91081 0.91785 0.92192 0.92823 Alpha virt. eigenvalues -- 0.93480 0.93980 0.94684 0.95440 0.95862 Alpha virt. eigenvalues -- 0.96367 0.96989 0.97764 0.98679 0.99576 Alpha virt. eigenvalues -- 0.99813 1.00585 1.00940 1.01740 1.01990 Alpha virt. eigenvalues -- 1.02578 1.02825 1.03211 1.03723 1.04570 Alpha virt. eigenvalues -- 1.05505 1.06354 1.06565 1.07505 1.07737 Alpha virt. eigenvalues -- 1.08417 1.09229 1.10159 1.10947 1.11819 Alpha virt. eigenvalues -- 1.12154 1.13098 1.13339 1.14049 1.14364 Alpha virt. eigenvalues -- 1.15103 1.15617 1.16166 1.16659 1.17498 Alpha virt. eigenvalues -- 1.18063 1.18428 1.19043 1.19485 1.19791 Alpha virt. eigenvalues -- 1.20311 1.20634 1.20798 1.21237 1.21847 Alpha virt. eigenvalues -- 1.22106 1.22509 1.22710 1.23375 1.24085 Alpha virt. eigenvalues -- 1.24582 1.24846 1.25166 1.25819 1.25934 Alpha virt. eigenvalues -- 1.26167 1.27055 1.28033 1.28202 1.28770 Alpha virt. eigenvalues -- 1.29449 1.30419 1.30681 1.31376 1.31921 Alpha virt. eigenvalues -- 1.32192 1.32437 1.32505 1.33300 1.33576 Alpha virt. eigenvalues -- 1.33820 1.34316 1.34577 1.34987 1.35524 Alpha virt. eigenvalues -- 1.35606 1.36062 1.36250 1.36360 1.36976 Alpha virt. eigenvalues -- 1.37357 1.37764 1.38427 1.38691 1.38811 Alpha virt. eigenvalues -- 1.39950 1.40187 1.40446 1.41154 1.42388 Alpha virt. eigenvalues -- 1.42783 1.43424 1.44111 1.44555 1.44927 Alpha virt. eigenvalues -- 1.45717 1.47651 1.48030 1.48140 1.48517 Alpha virt. eigenvalues -- 1.49457 1.49562 1.49985 1.50663 1.51144 Alpha virt. eigenvalues -- 1.52014 1.52066 1.52698 1.53440 1.53606 Alpha virt. eigenvalues -- 1.54283 1.55192 1.55507 1.56086 1.56200 Alpha virt. eigenvalues -- 1.56809 1.57465 1.58168 1.58426 1.58729 Alpha virt. eigenvalues -- 1.59725 1.60048 1.61406 1.61865 1.62404 Alpha virt. eigenvalues -- 1.62999 1.63556 1.63637 1.64868 1.65070 Alpha virt. eigenvalues -- 1.65761 1.66842 1.68112 1.68643 1.68850 Alpha virt. eigenvalues -- 1.69254 1.69850 1.71011 1.72414 1.74347 Alpha virt. eigenvalues -- 1.75264 1.76773 1.77390 1.78202 1.79125 Alpha virt. eigenvalues -- 1.79636 1.80354 1.81024 1.81581 1.82404 Alpha virt. eigenvalues -- 1.83524 1.83655 1.85073 1.85744 1.86585 Alpha virt. eigenvalues -- 1.87187 1.88425 1.89733 1.91008 1.91612 Alpha virt. eigenvalues -- 1.92441 1.93747 1.94080 1.94294 1.94977 Alpha virt. eigenvalues -- 1.96154 1.96521 1.97119 1.98552 1.98945 Alpha virt. eigenvalues -- 1.99726 2.00465 2.01113 2.01396 2.02184 Alpha virt. eigenvalues -- 2.02607 2.02995 2.04838 2.06783 2.07900 Alpha virt. eigenvalues -- 2.09669 2.12776 2.13850 2.15037 2.16303 Alpha virt. eigenvalues -- 2.17160 2.17927 2.18949 2.20030 2.21362 Alpha virt. eigenvalues -- 2.22907 2.24509 2.25348 2.26325 2.26732 Alpha virt. eigenvalues -- 2.26832 2.27840 2.29487 2.31139 2.31464 Alpha virt. eigenvalues -- 2.31948 2.33831 2.34108 2.34534 2.35275 Alpha virt. eigenvalues -- 2.35415 2.35895 2.36547 2.37078 2.38006 Alpha virt. eigenvalues -- 2.38203 2.38983 2.39519 2.41708 2.42543 Alpha virt. eigenvalues -- 2.43445 2.44311 2.44787 2.45945 2.47111 Alpha virt. eigenvalues -- 2.47648 2.48272 2.49882 2.51023 2.53782 Alpha virt. eigenvalues -- 2.54362 2.56616 2.59645 2.61156 2.61692 Alpha virt. eigenvalues -- 2.62759 2.63877 2.66266 2.66630 2.66770 Alpha virt. eigenvalues -- 2.66978 2.67180 2.68187 2.68285 2.69073 Alpha virt. eigenvalues -- 2.70217 2.71050 2.72146 2.72440 2.73127 Alpha virt. eigenvalues -- 2.74591 2.75091 2.75513 2.76007 2.76683 Alpha virt. eigenvalues -- 2.76856 2.77299 2.77593 2.78249 2.79214 Alpha virt. eigenvalues -- 2.80235 2.80534 2.81589 2.82278 2.83299 Alpha virt. eigenvalues -- 2.84233 2.84334 2.84806 2.85303 2.85977 Alpha virt. eigenvalues -- 2.86035 2.86699 2.87954 2.90321 2.90751 Alpha virt. eigenvalues -- 2.91096 2.91671 2.92584 2.93607 2.94037 Alpha virt. eigenvalues -- 2.95163 2.96219 2.96632 2.97544 2.98504 Alpha virt. eigenvalues -- 2.98706 2.98954 3.00428 3.01200 3.01510 Alpha virt. eigenvalues -- 3.03336 3.05421 3.06325 3.06717 3.08530 Alpha virt. eigenvalues -- 3.09069 3.10539 3.11635 3.11754 3.12382 Alpha virt. eigenvalues -- 3.12732 3.13139 3.14910 3.15544 3.16618 Alpha virt. eigenvalues -- 3.17342 3.17722 3.18134 3.19402 3.19826 Alpha virt. eigenvalues -- 3.20308 3.20933 3.22233 3.22346 3.23133 Alpha virt. eigenvalues -- 3.23803 3.24039 3.24896 3.25042 3.25856 Alpha virt. eigenvalues -- 3.26863 3.27988 3.28275 3.28557 3.29904 Alpha virt. eigenvalues -- 3.30625 3.30710 3.31613 3.31836 3.32162 Alpha virt. eigenvalues -- 3.32591 3.32903 3.33195 3.33658 3.34175 Alpha virt. eigenvalues -- 3.34543 3.35044 3.35308 3.36763 3.37030 Alpha virt. eigenvalues -- 3.37953 3.38189 3.38957 3.40398 3.41577 Alpha virt. eigenvalues -- 3.42059 3.42475 3.42607 3.42931 3.44126 Alpha virt. eigenvalues -- 3.44796 3.45298 3.45907 3.46966 3.47595 Alpha virt. eigenvalues -- 3.48205 3.49231 3.50118 3.50882 3.51066 Alpha virt. eigenvalues -- 3.51884 3.53007 3.53579 3.54387 3.54960 Alpha virt. eigenvalues -- 3.55113 3.56486 3.56748 3.57075 3.57256 Alpha virt. eigenvalues -- 3.58069 3.58380 3.58632 3.59206 3.59566 Alpha virt. eigenvalues -- 3.59817 3.59936 3.60271 3.61018 3.61226 Alpha virt. eigenvalues -- 3.61588 3.62398 3.62839 3.63108 3.63472 Alpha virt. eigenvalues -- 3.64070 3.64306 3.65104 3.65654 3.65904 Alpha virt. eigenvalues -- 3.66400 3.67158 3.67400 3.68322 3.68971 Alpha virt. eigenvalues -- 3.69131 3.70570 3.71449 3.71912 3.72446 Alpha virt. eigenvalues -- 3.73034 3.73411 3.74584 3.74640 3.75205 Alpha virt. eigenvalues -- 3.75575 3.76290 3.76579 3.77210 3.77396 Alpha virt. eigenvalues -- 3.77897 3.78694 3.79302 3.79617 3.80408 Alpha virt. eigenvalues -- 3.81467 3.82056 3.83155 3.83731 3.84509 Alpha virt. eigenvalues -- 3.85152 3.85397 3.86313 3.87047 3.87941 Alpha virt. eigenvalues -- 3.88657 3.89490 3.89947 3.90354 3.91234 Alpha virt. eigenvalues -- 3.92411 3.92965 3.93145 3.93782 3.94052 Alpha virt. eigenvalues -- 3.94968 3.95516 3.96020 3.96878 3.97003 Alpha virt. eigenvalues -- 3.98015 3.98272 3.99357 3.99762 4.01151 Alpha virt. eigenvalues -- 4.02744 4.03896 4.05466 4.06930 4.08727 Alpha virt. eigenvalues -- 4.10286 4.12264 4.13295 4.13760 4.14934 Alpha virt. eigenvalues -- 4.15789 4.17693 4.18334 4.22413 4.23109 Alpha virt. eigenvalues -- 4.23708 4.25667 4.25806 4.27228 4.29962 Alpha virt. eigenvalues -- 4.31440 4.33737 4.37814 4.39776 4.42843 Alpha virt. eigenvalues -- 4.50457 4.52769 4.53098 4.53673 4.54447 Alpha virt. eigenvalues -- 4.54757 4.59015 4.59684 4.64391 4.65544 Alpha virt. eigenvalues -- 4.65941 4.82772 4.83583 4.84663 4.85510 Alpha virt. eigenvalues -- 4.87903 4.90547 5.01663 5.03197 5.12428 Alpha virt. eigenvalues -- 5.14963 5.16571 5.20239 5.22972 5.24928 Alpha virt. eigenvalues -- 5.26647 5.28134 5.28892 5.29057 5.30941 Alpha virt. eigenvalues -- 5.31841 5.34785 5.47971 5.52026 5.58377 Alpha virt. eigenvalues -- 5.63780 5.74248 5.91997 6.10085 6.16449 Alpha virt. eigenvalues -- 6.87974 6.92763 6.95628 6.99201 7.07861 Alpha virt. eigenvalues -- 7.10366 7.31203 7.32119 7.32988 7.34491 Alpha virt. eigenvalues -- 23.69529 23.71936 23.73052 23.83222 23.94550 Alpha virt. eigenvalues -- 23.96911 23.98636 24.00199 24.00591 24.00894 Alpha virt. eigenvalues -- 24.04003 24.06115 24.06150 24.06462 24.07328 Alpha virt. eigenvalues -- 24.08163 24.09907 24.10909 24.11691 24.11832 Alpha virt. eigenvalues -- 24.12537 24.13924 24.16210 24.23478 24.27038 Alpha virt. eigenvalues -- 24.29742 35.65743 35.73936 50.08152 50.11712 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.391823 2 C -0.457847 3 H 0.133229 4 H 0.149562 5 H 0.130098 6 C -0.513556 7 H 0.130765 8 H 0.150211 9 H 0.131335 10 C -0.537796 11 H 0.140762 12 H 0.139691 13 H 0.143295 14 N -0.198722 15 C -0.073994 16 C -0.179749 17 C 0.542743 18 C -0.175354 19 C -0.308254 20 C -0.107109 21 C -0.291619 22 C 0.068171 23 H 0.114655 24 H 0.105787 25 H 0.106796 26 H 0.104794 27 H 0.124626 28 N 0.290471 29 C -0.495144 30 C 0.754700 31 C -0.480163 32 C -0.243975 33 C -0.127109 34 C -0.163938 35 C -0.116195 36 H 0.108610 37 H 0.106461 38 H 0.106922 39 H 0.109995 40 H 0.130561 41 H 0.180282 42 H 0.153228 43 C 0.119882 44 C 0.302831 45 C -0.133986 46 C -0.211234 47 C -0.087396 48 C -0.336998 49 C -0.063594 50 H 0.133354 51 H 0.110589 52 H 0.111744 53 H 0.110177 54 H 0.128956 55 O -0.474234 56 H 0.171073 57 O -0.482772 58 H 0.322556 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391823 2 C -0.044957 6 C -0.101245 10 C -0.114047 14 N 0.123834 15 C -0.073994 16 C -0.008677 17 C 0.542743 18 C -0.050728 19 C -0.203459 20 C -0.000313 21 C -0.185833 22 C 0.182826 28 N 0.290471 29 C -0.161634 30 C 0.754700 31 C -0.349602 32 C -0.133979 33 C -0.020187 34 C -0.057476 35 C -0.007585 43 C 0.119882 44 C 0.302831 45 C -0.005031 46 C -0.101057 47 C 0.024348 48 C -0.226409 49 C 0.069760 55 O -0.474234 57 O -0.482772 APT charges: 1 1 C 0.599135 2 C -0.022673 3 H -0.019507 4 H 0.016277 5 H -0.023290 6 C -0.016943 7 H -0.017499 8 H 0.020522 9 H -0.019153 10 C 0.032274 11 H -0.020912 12 H -0.010489 13 H -0.020617 14 N -1.053834 15 C 1.311289 16 C 0.426254 17 C 0.048336 18 C -0.097888 19 C -0.020349 20 C -0.060737 21 C -0.038717 22 C -0.091150 23 H 0.055102 24 H 0.037083 25 H 0.042171 26 H 0.037770 27 H 0.071138 28 N -1.092209 29 C 0.523232 30 C -0.032417 31 C -0.082041 32 C -0.037119 33 C -0.048358 34 C -0.035586 35 C -0.070544 36 H 0.047918 37 H 0.038774 38 H 0.043549 39 H 0.039826 40 H 0.055508 41 H 0.003471 42 H -0.043457 43 C 1.604394 44 C -0.140702 45 C -0.035772 46 C -0.059324 47 C -0.017462 48 C -0.062564 49 C -0.056987 50 H 0.064553 51 H 0.042920 52 H 0.047357 53 H 0.043205 54 H 0.067606 55 O -1.271334 56 H -0.016301 57 O -1.090298 58 H 0.406568 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.599135 2 C -0.049192 6 C -0.033073 10 C -0.019745 14 N -0.647267 15 C 1.311289 16 C 0.409953 17 C 0.048336 18 C -0.026749 19 C 0.017421 20 C -0.018566 21 C -0.001634 22 C -0.036048 28 N -1.092209 29 C 0.483246 30 C -0.032417 31 C -0.026533 32 C 0.002707 33 C -0.004810 34 C 0.003188 35 C -0.022625 43 C 1.604394 44 C -0.140702 45 C 0.031834 46 C -0.016119 47 C 0.029895 48 C -0.019644 49 C 0.007566 55 O -1.271334 57 O -1.090298 Electronic spatial extent (au): = 11557.1187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7681 Y= 2.7074 Z= 0.2196 Tot= 5.4876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8940 YY= -170.7771 ZZ= -167.3693 XY= 0.8767 XZ= -15.0860 YZ= 7.3705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2138 YY= -1.0970 ZZ= 2.3108 XY= 0.8767 XZ= -15.0860 YZ= 7.3705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.1540 YYY= -38.3642 ZZZ= 4.7400 XYY= -39.7537 XXY= 25.0876 XXZ= 41.4364 XZZ= 1.8651 YZZ= 32.1657 YYZ= -6.2595 XYZ= 45.4597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6287.7829 YYYY= -5720.1165 ZZZZ= -3051.5720 XXXY= 114.0798 XXXZ= -84.2324 YYYX= -156.0188 YYYZ= 82.7292 ZZZX= -19.8067 ZZZY= -28.1508 XXYY= -2124.9345 XXZZ= -1555.9023 YYZZ= -1538.0608 XXYZ= 72.9220 YYXZ= -0.6646 ZZXY= -31.5579 N-N= 2.946810391257D+03 E-N=-8.843290181034D+03 KE= 1.262541969801D+03 Exact polarizability: 453.729 -17.869 432.436 -3.473 19.852 430.916 Approx polarizability: 503.225 -19.253 475.591 -10.680 21.231 510.238 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6992 -3.5154 -0.0004 -0.0002 0.0003 5.2629 Low frequencies --- 18.0957 23.0270 26.7833 Diagonal vibrational polarizability: 76.9446282 138.5609114 51.8503977 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 -- 18.0092 22.7499 26.7317 Red. masses -- 4.2405 4.2971 4.8780 Frc consts -- 0.0008 0.0013 0.0021 IR Inten -- 0.2139 0.2405 0.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.07 -0.04 -0.02 -0.04 0.01 -0.03 -0.02 2 6 -0.00 0.02 0.01 -0.04 -0.02 -0.08 -0.03 0.02 -0.05 3 1 0.01 0.01 0.04 -0.05 -0.04 -0.09 -0.02 0.03 -0.05 4 1 -0.02 0.10 0.02 -0.02 0.01 -0.09 -0.03 0.06 -0.05 5 1 -0.05 -0.02 -0.06 -0.05 -0.03 -0.10 -0.07 -0.00 -0.07 6 6 0.12 0.00 0.17 -0.04 -0.02 -0.01 0.07 0.00 0.01 7 1 0.16 -0.04 0.22 -0.04 -0.02 0.02 0.10 -0.03 0.03 8 1 0.12 0.09 0.17 -0.01 0.01 -0.02 0.08 0.04 0.00 9 1 0.13 -0.00 0.18 -0.05 -0.03 -0.03 0.07 0.02 0.01 10 6 0.06 -0.17 0.07 -0.07 -0.06 -0.02 0.01 -0.08 -0.02 11 1 0.10 -0.21 0.11 -0.07 -0.06 0.01 0.04 -0.12 -0.00 12 1 0.08 -0.17 0.09 -0.09 -0.08 -0.04 0.01 -0.07 -0.02 13 1 0.01 -0.20 0.00 -0.08 -0.07 -0.04 -0.03 -0.11 -0.04 14 7 0.03 -0.04 0.05 -0.03 -0.00 -0.02 0.00 -0.05 -0.03 15 6 0.01 0.03 0.04 -0.00 0.02 -0.02 0.00 -0.03 -0.03 16 6 -0.00 0.02 0.02 0.01 0.02 -0.00 -0.01 -0.06 -0.03 17 6 -0.02 0.02 -0.01 0.02 0.01 0.04 -0.02 -0.06 0.00 18 6 -0.10 0.03 -0.11 -0.08 0.03 -0.10 -0.06 -0.04 -0.02 19 6 -0.13 0.03 -0.14 -0.07 0.02 -0.06 -0.08 -0.05 0.01 20 6 -0.08 0.02 -0.07 0.05 0.01 0.10 -0.05 -0.08 0.06 21 6 -0.00 0.01 0.04 0.15 -0.00 0.23 -0.01 -0.10 0.09 22 6 0.03 0.01 0.07 0.13 0.00 0.20 0.00 -0.09 0.06 23 1 0.09 0.01 0.15 0.22 -0.01 0.31 0.03 -0.11 0.07 24 1 0.04 0.01 0.10 0.24 -0.01 0.37 0.01 -0.12 0.13 25 1 -0.10 0.02 -0.09 0.06 0.01 0.13 -0.06 -0.08 0.09 26 1 -0.19 0.03 -0.23 -0.14 0.03 -0.17 -0.11 -0.03 -0.01 27 1 -0.14 0.03 -0.18 -0.17 0.03 -0.23 -0.08 -0.02 -0.06 28 7 0.01 0.01 0.01 -0.00 0.03 0.00 -0.00 -0.05 -0.05 29 6 0.02 -0.00 0.01 -0.01 0.04 0.01 -0.02 -0.06 -0.07 30 6 0.01 -0.02 -0.04 -0.02 0.03 0.02 0.03 -0.02 0.00 31 6 -0.05 -0.01 -0.06 -0.03 0.01 0.03 0.11 -0.04 0.04 32 6 -0.07 -0.03 -0.11 -0.04 0.00 0.04 0.16 0.01 0.10 33 6 -0.02 -0.05 -0.14 -0.05 0.01 0.04 0.13 0.08 0.13 34 6 0.04 -0.05 -0.12 -0.03 0.03 0.04 0.05 0.10 0.10 35 6 0.06 -0.04 -0.07 -0.02 0.04 0.03 -0.00 0.05 0.03 36 1 0.11 -0.04 -0.05 -0.01 0.05 0.02 -0.07 0.06 0.01 37 1 0.08 -0.06 -0.14 -0.03 0.03 0.04 0.03 0.15 0.12 38 1 -0.03 -0.06 -0.17 -0.06 0.00 0.05 0.18 0.12 0.18 39 1 -0.12 -0.03 -0.12 -0.05 -0.01 0.05 0.23 -0.00 0.13 40 1 -0.09 -0.00 -0.04 -0.03 0.01 0.03 0.13 -0.09 0.01 41 1 0.00 0.02 0.03 -0.01 0.04 0.02 0.02 -0.11 -0.14 42 1 0.06 -0.01 0.02 -0.00 0.05 0.01 -0.10 -0.07 -0.08 43 6 0.01 -0.01 0.00 -0.00 0.03 0.01 -0.00 -0.02 -0.05 44 6 0.00 0.01 0.02 0.02 -0.00 -0.02 -0.02 0.03 -0.04 45 6 -0.02 0.03 0.02 0.07 -0.01 -0.04 -0.08 0.11 -0.06 46 6 -0.03 0.05 0.03 0.10 -0.05 -0.08 -0.10 0.18 -0.06 47 6 -0.02 0.06 0.05 0.06 -0.09 -0.11 -0.07 0.18 -0.02 48 6 0.01 0.04 0.05 0.00 -0.09 -0.09 -0.02 0.11 0.01 49 6 0.02 0.02 0.04 -0.02 -0.04 -0.05 0.01 0.03 -0.00 50 1 0.04 0.01 0.04 -0.06 -0.04 -0.05 0.05 -0.02 0.02 51 1 0.02 0.05 0.06 -0.02 -0.12 -0.12 0.01 0.11 0.03 52 1 -0.03 0.08 0.06 0.08 -0.12 -0.14 -0.09 0.24 -0.02 53 1 -0.06 0.06 0.03 0.14 -0.05 -0.09 -0.15 0.24 -0.08 54 1 -0.04 0.02 0.00 0.10 0.02 -0.01 -0.10 0.11 -0.09 55 8 0.02 -0.03 -0.01 -0.01 0.05 0.02 0.01 -0.02 -0.04 56 1 -0.01 0.04 0.02 0.02 -0.00 -0.01 -0.01 -0.08 -0.04 57 8 0.02 0.10 0.06 0.01 0.04 -0.04 0.01 0.01 -0.02 58 1 0.03 -0.07 0.02 -0.03 -0.00 -0.01 0.00 -0.06 -0.03 4 5 6 A A A Frequencies -- 30.3178 32.7287 41.5148 Red. masses -- 3.8675 3.3922 3.8566 Frc consts -- 0.0021 0.0021 0.0039 IR Inten -- 0.9773 0.1890 0.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 0.01 0.04 -0.04 0.03 0.01 -0.01 2 6 0.09 0.02 0.08 -0.10 0.15 -0.14 0.05 -0.01 0.01 3 1 0.10 0.03 0.08 -0.09 0.19 -0.14 0.05 -0.02 0.01 4 1 0.07 -0.06 0.09 -0.08 0.26 -0.15 0.04 -0.03 0.01 5 1 0.14 0.05 0.13 -0.20 0.10 -0.20 0.07 -0.00 0.02 6 6 -0.01 0.02 -0.09 0.16 0.11 0.03 -0.01 -0.00 -0.02 7 1 -0.03 0.06 -0.17 0.22 0.03 0.13 -0.02 0.01 -0.03 8 1 -0.05 -0.06 -0.08 0.22 0.23 0.01 -0.01 -0.02 -0.02 9 1 0.01 0.04 -0.08 0.13 0.14 -0.00 -0.01 -0.02 -0.02 10 6 0.09 0.18 -0.03 -0.04 -0.12 -0.02 0.04 0.04 -0.02 11 1 0.06 0.22 -0.10 0.04 -0.21 0.05 0.03 0.05 -0.04 12 1 0.09 0.19 -0.02 -0.03 -0.07 -0.03 0.04 0.03 -0.01 13 1 0.13 0.22 0.02 -0.15 -0.18 -0.07 0.06 0.05 -0.02 14 7 0.04 0.05 -0.02 0.00 -0.01 -0.03 0.02 0.02 -0.02 15 6 0.03 0.00 -0.02 0.02 0.02 -0.03 0.01 0.01 -0.02 16 6 0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 17 6 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.01 18 6 -0.08 0.01 -0.12 0.04 0.00 0.06 -0.02 0.01 0.03 19 6 -0.11 0.00 -0.13 0.04 -0.00 0.08 -0.04 0.00 0.07 20 6 -0.06 -0.02 -0.04 0.01 -0.01 0.04 -0.04 -0.03 0.08 21 6 0.02 -0.03 0.05 -0.02 -0.02 -0.01 -0.03 -0.05 0.06 22 6 0.05 -0.03 0.06 -0.02 -0.02 -0.03 -0.02 -0.05 0.02 23 1 0.11 -0.04 0.13 -0.04 -0.02 -0.08 -0.01 -0.07 -0.00 24 1 0.06 -0.05 0.11 -0.04 -0.03 -0.04 -0.04 -0.08 0.06 25 1 -0.08 -0.02 -0.05 0.01 -0.01 0.06 -0.05 -0.03 0.11 26 1 -0.17 0.02 -0.20 0.07 0.00 0.12 -0.04 0.02 0.09 27 1 -0.12 0.02 -0.18 0.07 0.01 0.09 -0.01 0.04 0.03 28 7 0.02 -0.02 -0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.03 29 6 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.03 30 6 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.00 -0.01 31 6 0.06 0.03 0.00 0.02 0.01 0.00 -0.14 -0.11 0.03 32 6 0.03 0.01 0.02 -0.02 -0.01 0.02 -0.13 -0.11 0.04 33 6 -0.07 -0.06 0.05 -0.09 -0.06 0.04 -0.01 0.01 0.01 34 6 -0.14 -0.11 0.06 -0.13 -0.08 0.05 0.11 0.12 -0.03 35 6 -0.10 -0.08 0.04 -0.09 -0.05 0.03 0.10 0.11 -0.04 36 1 -0.16 -0.11 0.05 -0.11 -0.07 0.03 0.19 0.19 -0.07 37 1 -0.22 -0.16 0.09 -0.18 -0.12 0.06 0.21 0.21 -0.05 38 1 -0.10 -0.09 0.07 -0.12 -0.09 0.06 0.00 0.02 0.02 39 1 0.09 0.04 0.01 0.01 0.00 0.02 -0.23 -0.19 0.08 40 1 0.14 0.08 -0.02 0.07 0.05 -0.01 -0.24 -0.20 0.06 41 1 0.01 0.01 0.01 -0.00 0.03 0.00 -0.01 0.02 -0.03 42 1 0.02 0.02 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.03 43 6 0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.04 44 6 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.02 45 6 -0.02 -0.06 0.04 0.02 -0.06 0.03 0.02 -0.14 0.05 46 6 -0.03 -0.04 0.08 0.01 -0.07 0.05 0.01 -0.12 0.07 47 6 -0.02 0.03 0.07 0.01 -0.01 0.03 -0.00 0.02 0.02 48 6 0.01 0.08 0.04 0.01 0.05 -0.01 -0.01 0.16 -0.05 49 6 0.02 0.06 0.01 0.01 0.06 -0.02 0.00 0.14 -0.07 50 1 0.04 0.10 -0.02 0.01 0.10 -0.05 0.00 0.24 -0.13 51 1 0.02 0.14 0.03 0.01 0.10 -0.02 -0.01 0.27 -0.09 52 1 -0.03 0.04 0.10 0.01 -0.01 0.04 -0.01 0.03 0.04 53 1 -0.05 -0.08 0.10 0.01 -0.12 0.07 0.01 -0.23 0.13 54 1 -0.03 -0.12 0.04 0.02 -0.11 0.05 0.03 -0.25 0.09 55 8 0.02 -0.04 -0.04 0.01 -0.00 -0.01 0.02 -0.01 -0.04 56 1 0.02 -0.01 -0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.03 57 8 0.02 -0.03 -0.01 0.04 0.07 -0.04 0.01 0.01 -0.02 58 1 0.04 0.04 -0.02 -0.00 -0.02 -0.02 0.02 0.01 -0.03 7 8 9 A A A Frequencies -- 46.2147 51.3813 62.5595 Red. masses -- 4.2200 4.3127 4.6366 Frc consts -- 0.0053 0.0067 0.0107 IR Inten -- 0.5149 1.6571 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 0.03 0.08 0.04 0.08 -0.02 0.00 2 6 0.01 -0.09 0.02 -0.07 0.17 0.10 0.10 -0.04 0.05 3 1 0.01 -0.12 0.03 -0.02 0.26 0.13 0.13 -0.07 0.09 4 1 -0.00 -0.08 0.02 -0.11 0.19 0.12 0.05 -0.04 0.07 5 1 0.02 -0.09 0.01 -0.15 0.14 0.10 0.13 -0.04 0.02 6 6 -0.04 -0.08 0.06 0.14 0.12 -0.00 0.03 -0.03 0.06 7 1 -0.05 -0.07 0.04 0.21 0.06 -0.01 0.03 -0.01 0.02 8 1 -0.08 -0.07 0.08 0.16 0.13 -0.01 -0.03 -0.02 0.09 9 1 -0.02 -0.09 0.09 0.16 0.21 -0.02 0.08 -0.05 0.12 10 6 0.00 -0.09 0.02 0.06 0.08 0.02 0.17 -0.03 -0.03 11 1 -0.01 -0.07 0.03 0.13 0.01 -0.03 0.15 -0.01 -0.06 12 1 0.00 -0.12 0.04 0.10 0.19 0.03 0.20 -0.06 0.02 13 1 0.03 -0.09 -0.00 -0.03 0.05 0.05 0.20 -0.02 -0.07 14 7 -0.02 -0.03 0.01 -0.02 -0.04 0.02 0.03 0.02 -0.06 15 6 -0.03 -0.01 0.01 -0.05 -0.08 0.02 -0.01 0.05 -0.06 16 6 -0.03 0.00 -0.00 -0.04 -0.04 0.01 -0.03 0.03 -0.08 17 6 -0.01 0.01 0.01 0.02 -0.03 -0.02 -0.02 0.03 -0.04 18 6 0.00 -0.00 0.02 0.03 -0.08 -0.08 0.00 0.04 0.01 19 6 0.03 -0.00 0.04 0.11 -0.07 -0.09 0.05 0.03 0.11 20 6 0.05 0.01 0.06 0.17 -0.01 -0.04 0.08 0.02 0.15 21 6 0.03 0.01 0.05 0.15 0.04 0.01 0.04 0.01 0.08 22 6 0.00 0.01 0.03 0.07 0.03 0.02 -0.01 0.01 -0.02 23 1 -0.01 0.02 0.02 0.06 0.07 0.07 -0.03 0.00 -0.06 24 1 0.05 0.02 0.07 0.20 0.09 0.05 0.05 -0.01 0.11 25 1 0.07 0.01 0.08 0.22 0.00 -0.05 0.12 0.01 0.24 26 1 0.04 -0.01 0.05 0.12 -0.11 -0.13 0.08 0.04 0.16 27 1 -0.01 -0.01 0.00 -0.01 -0.13 -0.11 -0.01 0.05 -0.01 28 7 -0.03 0.02 -0.02 -0.06 -0.02 0.01 -0.02 0.02 -0.08 29 6 -0.03 -0.00 -0.04 -0.07 -0.02 0.00 -0.02 0.04 -0.06 30 6 -0.00 0.03 -0.05 -0.05 -0.01 0.00 -0.02 0.04 -0.04 31 6 0.12 0.12 -0.08 -0.06 -0.02 0.01 -0.02 0.01 -0.02 32 6 0.17 0.16 -0.10 -0.01 0.02 -0.00 -0.04 -0.00 0.01 33 6 0.10 0.11 -0.08 0.04 0.07 -0.02 -0.06 0.01 0.03 34 6 -0.02 0.01 -0.04 0.05 0.08 -0.02 -0.06 0.04 0.01 35 6 -0.07 -0.03 -0.03 0.00 0.04 -0.01 -0.04 0.05 -0.02 36 1 -0.16 -0.10 -0.01 0.01 0.05 -0.01 -0.04 0.08 -0.04 37 1 -0.07 -0.03 -0.03 0.09 0.11 -0.03 -0.07 0.05 0.02 38 1 0.15 0.15 -0.09 0.08 0.10 -0.03 -0.08 -0.00 0.05 39 1 0.27 0.24 -0.12 -0.02 0.01 0.00 -0.05 -0.03 0.03 40 1 0.17 0.17 -0.10 -0.10 -0.05 0.02 -0.01 0.00 -0.03 41 1 -0.02 -0.01 -0.07 -0.06 -0.03 -0.01 -0.01 0.02 -0.05 42 1 -0.06 -0.02 -0.04 -0.08 -0.03 0.00 -0.02 0.06 -0.07 43 6 -0.02 0.02 -0.02 -0.05 -0.03 -0.00 -0.03 0.00 -0.09 44 6 -0.02 0.01 -0.01 -0.05 -0.02 -0.01 -0.04 0.00 -0.04 45 6 -0.00 -0.13 0.06 -0.05 -0.04 0.00 -0.10 0.05 -0.06 46 6 -0.00 -0.15 0.08 -0.04 -0.04 0.00 -0.10 -0.01 0.03 47 6 -0.02 -0.04 0.03 -0.05 -0.03 -0.01 -0.04 -0.13 0.13 48 6 -0.03 0.10 -0.04 -0.05 -0.01 -0.01 0.02 -0.16 0.14 49 6 -0.04 0.12 -0.06 -0.06 -0.01 -0.01 0.02 -0.09 0.05 50 1 -0.04 0.22 -0.11 -0.06 0.00 -0.02 0.06 -0.12 0.05 51 1 -0.05 0.19 -0.08 -0.06 -0.01 -0.02 0.07 -0.24 0.21 52 1 -0.01 -0.05 0.05 -0.05 -0.04 -0.00 -0.03 -0.18 0.20 53 1 0.01 -0.26 0.14 -0.04 -0.06 0.01 -0.14 0.02 0.02 54 1 0.01 -0.22 0.09 -0.04 -0.05 0.01 -0.15 0.12 -0.13 55 8 -0.02 0.02 -0.02 -0.03 -0.04 -0.01 -0.02 -0.03 -0.12 56 1 -0.05 -0.00 -0.00 -0.06 -0.03 0.01 -0.03 0.02 -0.09 57 8 -0.03 -0.00 0.02 -0.06 -0.11 0.04 -0.02 0.09 -0.03 58 1 -0.01 -0.03 -0.00 -0.01 -0.02 0.01 0.04 -0.03 -0.10 10 11 12 A A A Frequencies -- 87.8945 96.7801 112.8595 Red. masses -- 5.4048 5.3455 5.5816 Frc consts -- 0.0246 0.0295 0.0419 IR Inten -- 1.5767 1.8398 9.6971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.02 -0.05 0.03 0.04 0.06 -0.04 -0.02 2 6 -0.03 0.02 0.00 -0.03 -0.00 0.03 0.02 -0.02 0.11 3 1 -0.02 0.02 0.01 -0.04 -0.02 0.02 0.07 0.03 0.15 4 1 -0.02 0.04 0.00 -0.01 -0.01 0.03 -0.05 -0.06 0.14 5 1 -0.04 0.01 -0.01 -0.00 0.01 0.04 0.02 -0.02 0.13 6 6 0.01 0.01 0.02 -0.09 0.01 0.05 0.07 -0.04 -0.01 7 1 0.02 0.00 0.06 -0.11 0.03 0.03 0.12 -0.07 -0.17 8 1 0.06 0.03 0.00 -0.13 0.00 0.07 -0.08 -0.08 0.05 9 1 -0.01 0.01 -0.01 -0.08 -0.01 0.08 0.19 0.03 0.10 10 6 -0.03 -0.02 0.03 -0.06 0.04 0.04 0.21 -0.01 -0.08 11 1 -0.02 -0.04 0.05 -0.09 0.07 0.05 0.23 -0.02 -0.19 12 1 -0.04 -0.00 0.02 -0.07 0.00 0.04 0.29 0.01 -0.00 13 1 -0.06 -0.03 0.03 -0.02 0.05 0.04 0.23 -0.01 -0.11 14 7 -0.00 -0.01 0.03 -0.04 0.05 0.04 -0.03 -0.12 -0.10 15 6 -0.00 -0.05 0.04 -0.03 0.09 0.04 -0.01 0.02 -0.10 16 6 0.00 -0.02 0.02 -0.05 0.05 0.00 0.01 -0.03 -0.03 17 6 0.02 -0.02 0.03 -0.05 0.05 -0.03 0.02 -0.03 -0.00 18 6 0.00 -0.03 -0.00 -0.01 0.01 -0.04 0.02 -0.03 0.01 19 6 -0.04 -0.03 -0.06 0.08 0.02 -0.02 0.00 -0.03 -0.01 20 6 -0.06 -0.02 -0.09 0.13 0.08 0.02 -0.02 -0.03 -0.04 21 6 -0.02 -0.02 -0.04 0.08 0.12 0.02 -0.01 -0.04 -0.04 22 6 0.02 -0.02 0.02 -0.01 0.11 -0.01 0.01 -0.04 -0.02 23 1 0.03 -0.02 0.05 -0.04 0.15 -0.00 0.01 -0.04 -0.02 24 1 -0.03 -0.02 -0.06 0.12 0.17 0.04 -0.02 -0.04 -0.05 25 1 -0.09 -0.02 -0.15 0.21 0.09 0.05 -0.04 -0.03 -0.06 26 1 -0.06 -0.03 -0.10 0.12 -0.01 -0.02 0.00 -0.02 -0.01 27 1 0.01 -0.03 0.01 -0.04 -0.03 -0.06 0.04 -0.02 0.02 28 7 0.01 0.02 -0.07 0.00 -0.02 -0.03 -0.01 -0.01 0.03 29 6 -0.03 -0.06 -0.18 0.07 -0.11 -0.11 0.01 -0.01 0.04 30 6 -0.01 -0.03 -0.12 0.11 -0.08 -0.08 0.01 -0.02 0.02 31 6 0.02 -0.10 -0.06 0.13 -0.15 -0.03 0.01 -0.01 0.02 32 6 0.03 -0.09 0.03 0.08 -0.19 0.06 0.01 -0.01 0.01 33 6 -0.01 -0.01 0.07 0.01 -0.16 0.09 0.01 -0.02 0.01 34 6 -0.04 0.06 0.01 0.02 -0.08 0.04 0.02 -0.03 0.01 35 6 -0.04 0.04 -0.08 0.07 -0.05 -0.05 0.02 -0.03 0.02 36 1 -0.08 0.09 -0.12 0.06 -0.00 -0.08 0.02 -0.03 0.02 37 1 -0.07 0.11 0.04 -0.03 -0.05 0.07 0.02 -0.04 0.01 38 1 -0.01 -0.01 0.14 -0.04 -0.20 0.16 0.01 -0.03 -0.00 39 1 0.05 -0.15 0.08 0.08 -0.25 0.10 0.01 -0.01 0.00 40 1 0.04 -0.16 -0.09 0.17 -0.19 -0.06 0.01 -0.00 0.02 41 1 0.02 -0.07 -0.30 0.11 -0.16 -0.16 0.00 -0.01 0.05 42 1 -0.16 -0.12 -0.17 -0.00 -0.17 -0.09 0.03 -0.02 0.04 43 6 0.00 0.16 -0.02 -0.03 -0.02 -0.02 -0.09 0.08 0.11 44 6 0.01 0.16 -0.03 -0.02 -0.05 -0.02 -0.08 0.04 0.09 45 6 0.02 0.10 -0.00 -0.03 -0.06 -0.01 0.01 0.03 0.08 46 6 0.05 -0.05 0.08 -0.05 -0.01 -0.01 0.04 -0.00 -0.00 47 6 0.08 -0.15 0.13 -0.05 0.05 -0.03 -0.03 -0.01 -0.07 48 6 0.06 -0.06 0.09 -0.03 0.06 -0.04 -0.11 -0.00 -0.06 49 6 0.03 0.09 0.00 -0.02 -0.00 -0.03 -0.14 0.02 0.03 50 1 0.03 0.13 -0.02 -0.00 0.00 -0.03 -0.21 0.03 0.04 51 1 0.07 -0.13 0.12 -0.03 0.10 -0.05 -0.16 -0.01 -0.11 52 1 0.10 -0.29 0.20 -0.06 0.10 -0.05 -0.01 -0.02 -0.14 53 1 0.06 -0.11 0.11 -0.06 -0.02 -0.01 0.11 -0.01 -0.01 54 1 0.01 0.15 -0.03 -0.03 -0.11 0.00 0.06 0.04 0.13 55 8 -0.00 0.26 0.06 -0.07 0.03 -0.00 -0.14 0.18 0.17 56 1 -0.05 -0.06 0.02 -0.08 0.07 0.02 0.08 -0.04 -0.05 57 8 -0.02 -0.13 0.04 -0.02 0.17 0.04 0.04 0.18 -0.13 58 1 0.03 0.08 0.04 -0.05 0.01 0.04 -0.03 -0.16 -0.13 13 14 15 A A A Frequencies -- 120.4119 146.6332 180.7624 Red. masses -- 5.1424 4.4656 4.2014 Frc consts -- 0.0439 0.0566 0.0809 IR Inten -- 7.7326 2.3983 3.9012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.01 0.04 0.08 -0.00 0.07 -0.02 0.00 2 6 -0.10 -0.01 0.10 0.15 -0.01 -0.14 0.11 -0.05 -0.08 3 1 -0.15 0.13 -0.01 0.09 -0.17 -0.16 -0.02 -0.01 -0.24 4 1 -0.01 -0.15 0.06 0.20 0.04 -0.17 0.29 -0.15 -0.15 5 1 -0.16 0.01 0.28 0.24 0.01 -0.22 0.09 -0.01 0.08 6 6 0.00 -0.05 -0.14 -0.09 0.06 0.11 0.13 -0.02 -0.11 7 1 0.06 -0.09 -0.32 -0.17 0.13 0.24 0.13 -0.04 -0.01 8 1 -0.09 -0.17 -0.10 -0.03 0.13 0.09 0.28 -0.04 -0.17 9 1 0.09 0.09 -0.09 -0.15 -0.10 0.09 0.03 0.01 -0.23 10 6 -0.10 0.10 0.03 -0.01 0.02 0.02 -0.10 0.03 0.08 11 1 -0.10 0.11 -0.02 -0.10 0.09 0.12 -0.12 0.05 0.16 12 1 -0.13 0.18 -0.02 -0.06 -0.14 0.01 -0.20 0.05 -0.04 13 1 -0.11 0.12 0.15 0.09 0.04 -0.06 -0.12 0.05 0.17 14 7 -0.05 -0.20 0.07 0.08 0.22 0.00 0.13 -0.04 0.09 15 6 0.03 0.03 0.05 0.05 0.08 0.01 0.09 -0.02 0.09 16 6 0.01 -0.04 0.04 0.01 -0.07 0.03 0.03 0.00 -0.01 17 6 0.02 -0.04 0.05 0.02 -0.08 0.06 0.05 0.00 -0.01 18 6 0.03 -0.06 0.03 0.04 -0.11 0.03 0.03 0.02 0.00 19 6 0.02 -0.05 -0.02 0.05 -0.10 -0.05 -0.01 0.02 0.01 20 6 0.01 -0.03 -0.05 0.04 -0.06 -0.09 -0.03 -0.01 0.01 21 6 0.01 -0.02 -0.02 0.04 -0.03 -0.04 -0.01 -0.04 -0.00 22 6 0.01 -0.02 0.03 0.03 -0.04 0.04 0.03 -0.03 -0.01 23 1 0.01 -0.01 0.04 0.02 -0.01 0.07 0.05 -0.05 -0.02 24 1 0.00 0.00 -0.04 0.04 0.01 -0.06 -0.02 -0.07 -0.00 25 1 0.00 -0.03 -0.09 0.03 -0.05 -0.16 -0.06 -0.02 0.01 26 1 0.02 -0.07 -0.03 0.05 -0.13 -0.09 -0.02 0.04 0.03 27 1 0.03 -0.08 0.05 0.04 -0.14 0.04 0.04 0.05 0.01 28 7 0.00 -0.01 -0.01 0.00 -0.06 -0.01 0.01 0.03 -0.03 29 6 -0.05 -0.00 -0.03 -0.07 -0.04 -0.01 0.04 0.04 -0.02 30 6 -0.06 -0.00 -0.01 -0.11 -0.06 0.01 0.07 0.07 -0.03 31 6 -0.05 0.00 -0.01 -0.08 -0.04 0.01 0.06 0.06 -0.03 32 6 -0.02 0.03 -0.01 0.00 0.03 -0.01 -0.01 0.00 -0.00 33 6 -0.00 0.05 -0.01 0.05 0.08 -0.02 -0.07 -0.03 0.02 34 6 -0.03 0.04 -0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.00 35 6 -0.06 0.02 -0.01 -0.09 -0.04 0.01 0.06 0.07 -0.03 36 1 -0.08 0.01 -0.01 -0.12 -0.06 0.02 0.08 0.09 -0.04 37 1 -0.02 0.06 -0.01 0.02 0.05 -0.02 -0.03 0.00 0.00 38 1 0.03 0.08 -0.01 0.14 0.14 -0.04 -0.14 -0.09 0.04 39 1 0.00 0.03 -0.01 0.04 0.05 -0.02 -0.04 -0.03 0.01 40 1 -0.06 -0.01 -0.01 -0.11 -0.06 0.02 0.08 0.07 -0.03 41 1 -0.04 0.01 -0.07 -0.08 -0.00 -0.03 0.04 0.01 -0.01 42 1 -0.08 -0.01 -0.03 -0.09 -0.03 -0.01 0.04 0.03 -0.02 43 6 0.04 -0.01 -0.04 -0.02 -0.01 0.02 -0.06 0.03 0.00 44 6 0.03 0.03 -0.04 -0.03 0.00 0.01 -0.10 0.02 0.04 45 6 0.01 0.03 -0.03 -0.02 0.00 0.01 -0.07 0.00 0.03 46 6 0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.05 -0.02 -0.01 47 6 0.04 -0.03 0.05 -0.03 -0.02 -0.00 -0.09 -0.04 -0.05 48 6 0.06 -0.02 0.03 -0.03 -0.02 -0.00 -0.13 -0.04 -0.05 49 6 0.06 0.02 -0.01 -0.04 -0.01 0.00 -0.14 -0.01 0.00 50 1 0.08 0.03 -0.02 -0.05 -0.01 0.01 -0.20 -0.01 0.01 51 1 0.08 -0.03 0.06 -0.04 -0.03 -0.00 -0.16 -0.05 -0.07 52 1 0.04 -0.07 0.09 -0.02 -0.03 -0.01 -0.08 -0.06 -0.08 53 1 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 -0.03 -0.02 54 1 -0.01 0.04 -0.06 -0.02 0.01 0.01 -0.05 0.02 0.05 55 8 0.09 -0.06 -0.06 -0.02 0.00 0.03 -0.09 -0.00 -0.04 56 1 -0.02 -0.07 0.04 0.01 -0.12 0.01 -0.03 0.01 0.01 57 8 0.10 0.33 0.04 0.06 0.15 0.01 0.06 0.00 0.14 58 1 -0.08 -0.28 0.09 0.04 0.12 0.02 0.11 -0.08 0.09 16 17 18 A A A Frequencies -- 186.1192 205.1383 206.9663 Red. masses -- 4.5175 5.0923 5.6590 Frc consts -- 0.0922 0.1263 0.1428 IR Inten -- 1.9639 7.6947 3.1283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.03 0.03 0.01 -0.03 0.02 0.04 2 6 -0.06 0.03 0.06 -0.03 0.03 0.01 -0.02 0.02 0.04 3 1 0.01 0.01 0.14 0.01 -0.02 0.06 -0.03 0.03 0.03 4 1 -0.15 0.08 0.10 -0.08 0.08 0.03 -0.01 0.01 0.03 5 1 -0.05 0.01 -0.02 -0.01 0.02 -0.07 -0.03 0.02 0.05 6 6 -0.08 0.02 0.09 -0.08 0.03 0.07 -0.05 0.02 0.07 7 1 -0.09 0.03 0.05 -0.10 0.05 0.05 -0.06 0.03 0.06 8 1 -0.16 0.03 0.12 -0.15 0.04 0.10 -0.08 0.03 0.08 9 1 -0.03 -0.01 0.16 -0.05 -0.02 0.13 -0.04 -0.01 0.10 10 6 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.06 0.02 0.06 11 1 0.04 -0.02 -0.04 -0.03 0.03 0.01 -0.09 0.05 0.09 12 1 0.08 -0.03 0.04 0.00 -0.04 0.02 -0.09 -0.02 0.03 13 1 0.05 -0.02 -0.06 0.03 0.02 -0.03 -0.03 0.04 0.06 14 7 -0.06 0.03 -0.02 -0.03 0.05 -0.01 -0.01 0.02 0.04 15 6 -0.02 -0.00 -0.02 -0.03 0.00 -0.01 0.00 -0.00 0.04 16 6 0.03 -0.02 0.04 -0.03 -0.04 -0.01 -0.01 -0.04 -0.04 17 6 0.11 -0.03 0.17 -0.04 -0.05 -0.06 -0.05 -0.08 -0.12 18 6 0.12 -0.05 0.15 -0.04 -0.08 -0.07 -0.05 -0.09 -0.13 19 6 0.01 -0.04 -0.01 0.01 -0.08 -0.02 0.02 -0.10 -0.03 20 6 -0.08 -0.04 -0.15 0.05 -0.08 0.04 0.08 -0.12 0.07 21 6 0.00 -0.03 -0.01 0.01 -0.06 -0.01 0.02 -0.12 -0.01 22 6 0.11 -0.03 0.16 -0.05 -0.06 -0.06 -0.05 -0.11 -0.12 23 1 0.14 -0.03 0.21 -0.06 -0.06 -0.09 -0.06 -0.12 -0.16 24 1 -0.03 -0.02 -0.07 0.02 -0.05 0.01 0.04 -0.12 0.02 25 1 -0.20 -0.03 -0.33 0.11 -0.08 0.10 0.15 -0.13 0.19 26 1 -0.02 -0.05 -0.06 0.03 -0.08 -0.00 0.03 -0.09 0.01 27 1 0.16 -0.06 0.22 -0.06 -0.09 -0.09 -0.08 -0.10 -0.17 28 7 -0.01 0.06 -0.01 -0.04 -0.00 0.03 0.04 -0.06 -0.09 29 6 0.04 0.04 -0.03 0.02 -0.00 0.05 0.04 0.05 0.03 30 6 0.10 0.10 -0.05 0.10 0.05 0.04 0.07 0.10 0.07 31 6 0.09 0.10 -0.04 0.09 0.07 0.03 0.02 0.15 0.04 32 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.07 0.08 -0.02 33 6 -0.11 -0.05 0.02 -0.05 -0.09 0.00 -0.09 -0.01 -0.03 34 6 -0.02 0.03 -0.00 0.05 -0.05 0.00 0.01 -0.00 -0.01 35 6 0.09 0.11 -0.04 0.13 0.02 0.03 0.09 0.07 0.05 36 1 0.12 0.14 -0.05 0.18 0.02 0.04 0.15 0.06 0.07 37 1 -0.05 0.00 0.01 0.04 -0.09 -0.00 0.03 -0.07 -0.03 38 1 -0.23 -0.15 0.06 -0.14 -0.17 -0.00 -0.18 -0.09 -0.06 39 1 -0.06 -0.03 0.01 -0.05 -0.00 -0.01 -0.12 0.09 -0.04 40 1 0.13 0.12 -0.05 0.10 0.12 0.03 0.02 0.23 0.06 41 1 0.06 -0.02 -0.04 0.03 -0.06 0.06 0.04 -0.01 0.09 42 1 0.01 0.02 -0.03 0.01 -0.00 0.05 0.05 0.16 -0.02 43 6 -0.01 -0.01 -0.04 -0.01 0.02 0.01 0.01 0.02 -0.04 44 6 -0.00 -0.06 -0.02 -0.07 0.21 0.02 0.06 -0.09 -0.07 45 6 -0.03 -0.06 -0.02 0.01 0.20 0.01 0.00 -0.09 -0.06 46 6 -0.05 -0.01 -0.01 0.08 0.00 0.01 -0.04 -0.01 -0.01 47 6 -0.04 0.03 -0.01 0.05 -0.14 0.01 0.00 0.07 0.02 48 6 -0.01 -0.00 -0.01 -0.06 0.01 -0.04 0.08 0.02 0.03 49 6 0.01 -0.05 -0.01 -0.11 0.18 -0.03 0.12 -0.06 -0.03 50 1 0.02 -0.06 -0.01 -0.18 0.24 -0.04 0.18 -0.06 -0.04 51 1 0.00 0.02 0.00 -0.10 -0.05 -0.07 0.12 0.06 0.06 52 1 -0.06 0.07 -0.02 0.11 -0.33 0.05 -0.03 0.15 0.05 53 1 -0.07 -0.00 -0.02 0.16 -0.06 0.03 -0.11 0.01 -0.00 54 1 -0.05 -0.08 -0.03 0.05 0.28 0.03 -0.04 -0.14 -0.09 55 8 -0.04 -0.04 -0.08 0.13 -0.15 -0.07 -0.09 0.23 0.09 56 1 0.03 -0.14 -0.00 -0.01 -0.01 -0.01 -0.05 0.00 -0.02 57 8 0.01 -0.01 -0.07 -0.03 0.03 -0.01 0.00 0.04 0.05 58 1 -0.06 0.04 -0.01 -0.06 0.00 0.01 0.00 0.04 0.04 19 20 21 A A A Frequencies -- 214.3435 230.5497 243.2178 Red. masses -- 1.0457 4.3959 4.5204 Frc consts -- 0.0283 0.1377 0.1576 IR Inten -- 0.3731 5.9126 2.2098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.05 0.02 0.04 0.03 -0.00 -0.03 2 6 0.00 -0.01 0.03 -0.08 0.05 0.08 0.07 -0.03 -0.07 3 1 0.16 -0.18 0.27 -0.02 0.05 0.15 0.01 -0.05 -0.13 4 1 -0.23 0.17 0.12 -0.16 0.10 0.11 0.14 -0.07 -0.10 5 1 0.09 -0.05 -0.26 -0.10 0.02 0.01 0.09 -0.01 -0.03 6 6 -0.01 -0.01 -0.01 -0.09 0.02 0.10 0.06 -0.00 -0.06 7 1 -0.11 0.04 0.36 -0.10 0.03 -0.01 0.05 -0.01 0.03 8 1 0.34 0.08 -0.15 -0.24 0.00 0.16 0.16 0.02 -0.10 9 1 -0.28 -0.17 -0.26 0.00 0.01 0.22 -0.01 -0.01 -0.13 10 6 -0.00 0.02 0.00 -0.04 0.01 0.05 0.04 -0.00 -0.04 11 1 0.18 -0.16 -0.09 -0.07 0.04 0.07 0.05 -0.01 -0.06 12 1 0.05 0.30 -0.02 -0.05 -0.05 0.05 0.05 0.01 -0.03 13 1 -0.24 -0.06 0.12 0.00 0.02 0.02 0.04 -0.00 -0.04 14 7 -0.00 -0.01 0.00 -0.02 0.02 0.03 0.01 0.00 -0.03 15 6 0.00 0.00 0.00 0.05 -0.01 0.02 -0.05 0.00 -0.01 16 6 0.00 -0.00 -0.00 0.09 0.01 -0.02 -0.07 -0.02 0.04 17 6 0.00 -0.00 -0.00 0.09 0.01 -0.12 -0.12 -0.04 0.03 18 6 0.00 0.00 -0.00 0.05 0.06 -0.10 -0.09 -0.10 -0.01 19 6 0.00 -0.00 0.00 -0.01 0.04 0.00 0.00 -0.09 -0.02 20 6 0.00 -0.00 0.00 -0.00 -0.05 0.07 0.06 -0.02 0.01 21 6 -0.00 -0.01 -0.00 0.01 -0.11 -0.02 -0.01 0.04 0.01 22 6 0.00 -0.00 -0.01 0.06 -0.08 -0.12 -0.11 0.02 0.01 23 1 0.00 -0.01 -0.01 0.09 -0.15 -0.17 -0.16 0.07 0.01 24 1 -0.00 -0.01 -0.00 0.00 -0.19 0.01 0.01 0.10 0.00 25 1 0.00 -0.00 0.01 -0.02 -0.06 0.17 0.14 -0.01 0.03 26 1 0.00 0.00 0.00 -0.04 0.11 0.05 0.04 -0.14 -0.04 27 1 0.00 0.00 -0.01 0.06 0.13 -0.13 -0.13 -0.16 -0.02 28 7 0.00 -0.00 -0.00 0.07 0.02 -0.02 -0.07 0.02 0.08 29 6 0.00 0.00 -0.00 0.02 0.03 -0.06 -0.06 -0.05 -0.05 30 6 -0.00 0.00 -0.00 -0.05 -0.02 -0.10 0.02 0.06 -0.11 31 6 0.00 0.00 -0.00 -0.03 -0.05 -0.07 0.06 0.06 -0.10 32 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.01 33 6 0.00 0.00 -0.00 0.01 0.06 0.02 -0.12 0.00 0.04 34 6 -0.00 -0.00 -0.00 -0.06 0.07 -0.01 -0.06 0.10 -0.01 35 6 -0.00 -0.00 -0.00 -0.09 0.03 -0.07 0.01 0.14 -0.10 36 1 -0.00 -0.00 -0.00 -0.14 0.06 -0.10 -0.01 0.19 -0.14 37 1 -0.00 -0.00 0.00 -0.08 0.12 0.01 -0.10 0.12 0.01 38 1 0.00 0.00 -0.00 0.05 0.10 0.06 -0.22 -0.07 0.11 39 1 0.00 0.00 -0.00 0.06 -0.04 0.03 0.00 -0.04 0.02 40 1 0.00 0.00 -0.00 -0.01 -0.10 -0.09 0.11 0.05 -0.13 41 1 0.00 0.00 -0.00 -0.00 0.09 -0.07 -0.00 -0.10 -0.15 42 1 0.00 0.00 -0.00 0.05 -0.01 -0.04 -0.17 -0.16 -0.02 43 6 -0.00 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 0.07 44 6 -0.00 0.00 0.00 -0.01 -0.01 0.14 0.04 -0.04 0.11 45 6 -0.00 0.00 0.00 0.06 -0.01 0.13 0.11 -0.04 0.11 46 6 0.00 0.00 -0.00 0.08 0.03 0.02 0.11 0.03 0.03 47 6 -0.00 -0.00 -0.00 0.02 0.05 -0.06 0.08 0.10 -0.03 48 6 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 0.05 0.00 0.04 49 6 -0.00 -0.00 0.00 -0.05 -0.06 0.11 0.04 -0.07 0.11 50 1 -0.00 -0.00 0.00 -0.10 -0.09 0.14 0.04 -0.11 0.14 51 1 -0.00 -0.00 -0.00 -0.08 -0.04 -0.04 0.01 -0.00 0.00 52 1 -0.00 -0.00 -0.00 0.03 0.11 -0.15 0.07 0.19 -0.11 53 1 0.00 0.00 -0.00 0.14 0.06 -0.01 0.13 0.05 0.01 54 1 0.00 0.00 0.00 0.11 0.00 0.18 0.15 -0.05 0.16 55 8 -0.00 0.00 -0.00 -0.06 -0.07 -0.08 0.02 -0.06 0.03 56 1 0.00 0.00 -0.00 0.04 0.07 0.01 -0.01 -0.03 0.02 57 8 0.01 0.02 -0.01 0.08 -0.02 -0.02 -0.06 0.02 0.01 58 1 -0.01 -0.02 0.00 -0.05 0.01 0.06 0.01 -0.03 -0.05 22 23 24 A A A Frequencies -- 260.2998 278.6087 301.8829 Red. masses -- 1.1112 1.0483 6.0440 Frc consts -- 0.0444 0.0479 0.3245 IR Inten -- 0.7837 0.1978 12.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.01 -0.00 0.04 0.02 -0.01 -0.02 0.03 -0.00 -0.06 3 1 -0.20 0.23 -0.25 -0.11 0.10 -0.21 -0.01 -0.05 -0.09 4 1 0.26 -0.29 -0.06 0.20 -0.16 -0.09 0.07 0.02 -0.08 5 1 -0.10 0.06 0.45 -0.03 0.03 0.20 0.04 0.00 -0.08 6 6 -0.00 0.01 0.04 -0.03 -0.00 0.03 -0.02 0.02 0.04 7 1 -0.08 0.05 0.41 -0.01 -0.00 -0.10 -0.04 0.03 0.08 8 1 0.33 0.14 -0.09 -0.17 -0.03 0.09 -0.02 0.06 0.04 9 1 -0.25 -0.15 -0.19 0.07 0.03 0.14 -0.03 -0.04 0.05 10 6 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.04 -0.01 11 1 -0.05 0.06 0.03 0.34 -0.33 -0.15 0.01 0.04 -0.05 12 1 -0.00 -0.09 0.02 0.11 0.49 -0.03 0.02 0.07 -0.01 13 1 0.09 0.03 -0.03 -0.43 -0.15 0.18 0.02 0.05 0.01 14 7 -0.03 -0.00 -0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.01 15 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.05 -0.04 -0.00 16 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.02 17 6 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.14 0.03 -0.11 18 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.10 -0.08 19 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.09 0.01 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 0.03 21 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.11 -0.02 22 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.07 -0.10 23 1 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.19 -0.15 -0.15 24 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.21 0.00 25 1 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.11 -0.04 0.09 26 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.17 0.05 27 1 0.01 0.01 -0.00 0.00 -0.00 0.00 0.13 0.19 -0.09 28 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.16 0.09 0.23 29 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.07 0.07 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.08 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.07 32 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 0.00 33 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.02 0.04 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.05 -0.00 35 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.08 36 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.09 -0.11 37 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.09 0.02 38 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.10 -0.05 0.09 39 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.05 0.03 40 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.08 -0.03 -0.10 41 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 42 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.11 -0.24 0.13 43 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.10 44 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.09 45 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.04 -0.09 46 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.02 -0.02 47 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.03 0.03 48 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 49 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.09 50 1 0.00 0.01 -0.00 -0.00 0.00 0.00 0.08 0.01 -0.11 51 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.03 0.04 52 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.07 -0.04 0.09 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.03 -0.01 54 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.11 -0.08 -0.14 55 8 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.17 -0.02 0.22 56 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.04 0.09 0.05 57 8 0.00 -0.00 -0.05 -0.00 -0.01 -0.00 -0.05 0.06 0.02 58 1 -0.02 0.00 -0.02 0.00 0.02 -0.00 -0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 320.2276 323.5009 344.5814 Red. masses -- 6.8714 2.6976 2.2436 Frc consts -- 0.4152 0.1663 0.1570 IR Inten -- 11.0272 3.1087 2.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 -0.00 2 6 0.00 -0.00 0.11 -0.11 0.11 -0.07 -0.01 0.01 0.03 3 1 0.05 0.01 0.15 -0.13 0.27 -0.15 0.01 0.04 0.04 4 1 -0.06 -0.04 0.13 -0.03 0.18 -0.11 -0.03 -0.02 0.04 5 1 0.02 0.01 0.11 -0.31 0.04 -0.03 -0.02 0.01 0.06 6 6 0.02 0.00 0.03 -0.14 -0.07 -0.05 -0.00 -0.01 -0.04 7 1 0.06 -0.03 -0.08 -0.30 0.08 0.02 -0.01 0.00 -0.06 8 1 -0.05 -0.04 0.05 -0.06 -0.15 -0.09 0.01 -0.04 -0.05 9 1 0.08 0.08 0.07 -0.25 -0.23 -0.13 -0.02 0.02 -0.06 10 6 -0.07 -0.03 0.08 0.17 -0.03 -0.10 -0.00 -0.04 -0.00 11 1 -0.05 -0.07 0.17 0.19 -0.04 -0.23 0.02 -0.06 0.03 12 1 -0.13 -0.02 0.01 0.32 -0.07 0.07 -0.00 -0.05 0.00 13 1 -0.14 -0.06 0.10 0.23 -0.04 -0.22 -0.03 -0.06 -0.04 14 7 0.01 0.04 0.01 0.05 -0.01 0.06 0.01 0.03 -0.00 15 6 0.15 0.00 -0.02 0.08 -0.01 0.07 -0.00 0.03 -0.00 16 6 0.10 -0.02 0.09 0.03 -0.01 0.03 0.00 0.03 -0.00 17 6 -0.08 -0.01 0.06 -0.01 -0.00 0.01 -0.04 -0.01 0.02 18 6 -0.13 -0.02 -0.02 -0.02 -0.00 -0.00 -0.02 -0.06 0.00 19 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.06 -0.01 20 6 0.06 0.07 0.06 0.01 0.02 0.01 0.02 -0.05 -0.01 21 6 -0.03 0.11 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.00 22 6 -0.12 0.08 -0.01 -0.02 0.02 -0.00 -0.04 -0.02 0.02 23 1 -0.20 0.14 -0.03 -0.04 0.03 -0.01 -0.05 -0.01 0.02 24 1 -0.03 0.15 -0.03 -0.00 0.03 -0.00 -0.00 0.02 -0.01 25 1 0.17 0.08 0.12 0.03 0.02 0.03 0.05 -0.04 -0.01 26 1 -0.00 -0.06 -0.06 -0.00 -0.01 -0.01 0.02 -0.07 -0.02 27 1 -0.17 -0.06 -0.06 -0.03 -0.01 -0.01 -0.04 -0.10 0.00 28 7 0.09 -0.08 0.04 0.04 -0.03 -0.01 0.01 0.05 0.02 29 6 -0.01 -0.04 -0.02 0.00 -0.01 -0.02 0.12 0.13 0.13 30 6 -0.01 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 -0.10 31 6 0.02 0.04 -0.06 0.00 0.02 -0.01 0.00 -0.06 -0.07 32 6 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.04 -0.04 0.02 33 6 -0.08 0.02 0.01 -0.02 0.01 -0.00 0.03 0.02 0.04 34 6 -0.03 0.07 -0.01 -0.00 0.01 -0.00 -0.04 0.03 0.01 35 6 -0.00 0.07 -0.04 -0.00 0.02 -0.00 -0.04 0.00 -0.08 36 1 -0.01 0.11 -0.07 -0.00 0.02 -0.00 -0.07 0.04 -0.12 37 1 -0.02 0.08 -0.01 -0.00 0.01 -0.00 -0.07 0.08 0.04 38 1 -0.13 -0.02 0.05 -0.03 -0.00 0.00 0.08 0.06 0.07 39 1 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.08 -0.07 0.05 40 1 0.05 0.07 -0.06 0.01 0.03 -0.01 0.04 -0.12 -0.10 41 1 0.01 -0.02 -0.10 0.01 -0.01 -0.05 -0.09 0.29 0.50 42 1 -0.08 -0.08 -0.01 -0.03 -0.01 -0.02 0.56 0.19 0.17 43 6 0.07 -0.05 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 44 6 -0.01 -0.02 -0.03 -0.01 -0.00 0.00 0.01 -0.01 -0.02 45 6 -0.09 -0.00 -0.04 -0.02 -0.01 0.00 -0.02 0.01 -0.02 46 6 -0.11 -0.02 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.01 47 6 -0.11 -0.07 0.00 -0.03 -0.01 -0.01 -0.01 -0.02 0.01 48 6 -0.07 -0.02 -0.04 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 49 6 -0.05 0.00 -0.07 -0.02 -0.01 -0.01 0.00 0.02 -0.03 50 1 -0.08 0.01 -0.07 -0.03 -0.01 -0.00 0.00 0.04 -0.04 51 1 -0.04 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.02 -0.00 52 1 -0.10 -0.11 0.04 -0.03 -0.01 -0.01 -0.01 -0.04 0.03 53 1 -0.10 -0.01 -0.02 -0.02 -0.00 -0.00 -0.03 0.01 -0.01 54 1 -0.13 -0.03 -0.08 -0.03 -0.02 -0.00 -0.03 0.01 -0.04 55 8 0.12 -0.01 0.13 0.03 0.01 0.03 0.01 0.01 0.01 56 1 0.11 -0.03 0.08 -0.01 0.01 0.04 0.03 0.01 -0.02 57 8 0.30 -0.11 -0.27 0.05 -0.01 0.12 -0.03 0.00 0.03 58 1 0.00 0.07 0.05 0.03 -0.00 0.10 0.01 0.04 -0.00 28 29 30 A A A Frequencies -- 354.6072 390.6699 394.9482 Red. masses -- 2.4673 5.3390 5.7252 Frc consts -- 0.1828 0.4801 0.5262 IR Inten -- 3.3361 14.7751 2.4441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.06 2 6 -0.01 -0.03 -0.15 -0.02 -0.01 0.02 0.03 0.03 -0.04 3 1 -0.08 -0.15 -0.19 0.01 0.02 0.03 -0.02 -0.02 -0.08 4 1 0.08 0.14 -0.20 -0.05 -0.04 0.03 0.09 0.12 -0.07 5 1 -0.03 -0.07 -0.29 -0.01 -0.01 0.04 0.01 0.01 -0.10 6 6 0.02 -0.00 0.16 0.01 0.01 0.03 -0.01 -0.02 -0.06 7 1 0.04 -0.04 0.26 0.02 -0.01 0.07 -0.04 0.02 -0.14 8 1 -0.03 0.18 0.19 -0.01 0.08 0.04 0.01 -0.17 -0.07 9 1 0.06 -0.10 0.24 0.02 -0.02 0.06 -0.04 0.03 -0.11 10 6 0.03 0.19 -0.01 -0.03 0.02 -0.02 0.06 -0.03 0.05 11 1 -0.07 0.32 -0.21 -0.05 0.04 -0.01 0.08 -0.05 0.05 12 1 0.04 0.25 -0.01 -0.06 0.03 -0.05 0.09 -0.05 0.10 13 1 0.18 0.30 0.18 -0.03 0.03 0.03 0.05 -0.05 -0.01 14 7 -0.04 -0.15 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.05 15 6 0.01 -0.05 0.01 -0.03 0.02 -0.04 0.03 -0.01 0.04 16 6 0.01 -0.00 0.01 -0.00 0.03 -0.04 0.01 0.04 0.13 17 6 -0.02 -0.00 0.02 -0.02 -0.00 0.01 0.04 0.00 0.09 18 6 -0.03 -0.01 0.01 -0.01 -0.03 0.00 -0.02 -0.05 -0.04 19 6 -0.01 -0.01 -0.00 0.01 -0.03 -0.00 -0.04 -0.06 -0.08 20 6 0.01 0.01 0.01 0.01 -0.03 -0.01 0.07 -0.07 0.08 21 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 22 6 -0.03 0.02 0.01 -0.02 -0.01 0.01 -0.08 -0.03 -0.07 23 1 -0.05 0.03 0.01 -0.02 -0.01 0.02 -0.16 -0.04 -0.20 24 1 -0.01 0.04 -0.01 0.00 0.01 -0.00 -0.05 -0.01 -0.06 25 1 0.03 0.02 0.01 0.02 -0.02 -0.02 0.15 -0.07 0.18 26 1 -0.00 -0.02 -0.01 0.01 -0.04 -0.01 -0.11 -0.04 -0.16 27 1 -0.04 -0.03 0.00 -0.02 -0.05 0.00 -0.07 -0.08 -0.09 28 7 0.01 0.01 -0.01 0.02 0.05 -0.05 -0.17 0.31 0.16 29 6 0.04 0.04 0.03 0.03 0.06 -0.05 -0.05 0.05 -0.02 30 6 0.00 0.00 -0.02 0.03 0.03 0.02 0.04 0.05 0.02 31 6 -0.00 -0.01 -0.01 -0.02 -0.02 0.04 -0.03 -0.05 0.07 32 6 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.04 0.03 33 6 0.01 0.01 0.01 0.05 0.00 -0.02 0.11 -0.03 -0.02 34 6 -0.01 0.00 0.00 -0.00 -0.05 0.00 0.00 -0.10 0.00 35 6 -0.01 -0.00 -0.02 0.00 -0.03 0.02 0.01 -0.07 0.03 36 1 -0.01 0.01 -0.02 0.00 -0.06 0.04 0.01 -0.14 0.07 37 1 -0.02 0.01 0.01 -0.03 -0.08 0.01 -0.06 -0.14 0.02 38 1 0.02 0.02 0.01 0.09 0.03 -0.04 0.17 0.02 -0.05 39 1 0.02 -0.01 0.01 -0.03 -0.01 -0.00 -0.05 -0.03 0.01 40 1 0.01 -0.03 -0.02 -0.06 -0.05 0.05 -0.11 -0.14 0.09 41 1 -0.02 0.08 0.13 0.05 0.03 -0.06 0.05 -0.04 -0.19 42 1 0.15 0.07 0.03 0.01 0.08 -0.06 -0.24 -0.11 0.01 43 6 0.00 0.01 -0.01 0.08 0.14 -0.06 -0.05 0.14 -0.02 44 6 0.00 -0.00 -0.00 -0.02 0.15 -0.02 0.01 0.01 -0.05 45 6 -0.00 0.00 -0.01 -0.03 -0.13 0.13 0.00 -0.04 -0.03 46 6 -0.00 0.00 -0.00 -0.05 -0.05 0.05 -0.02 -0.02 -0.00 47 6 -0.00 -0.01 0.00 -0.14 0.12 -0.11 -0.01 0.04 -0.01 48 6 0.00 0.00 -0.00 -0.07 -0.15 0.03 0.03 -0.01 0.01 49 6 0.00 0.00 -0.01 -0.07 -0.10 0.04 0.04 -0.03 -0.02 50 1 -0.00 0.01 -0.01 -0.14 -0.21 0.11 0.07 -0.04 -0.02 51 1 0.00 0.01 -0.00 -0.04 -0.29 0.11 0.05 -0.02 0.04 52 1 -0.00 -0.01 0.01 -0.18 0.32 -0.24 -0.03 0.10 -0.01 53 1 -0.01 0.00 -0.00 0.02 -0.11 0.06 -0.04 -0.04 0.01 54 1 -0.01 0.01 -0.01 -0.01 -0.35 0.20 -0.01 -0.07 -0.04 55 8 -0.02 0.01 -0.01 0.33 0.08 0.01 -0.09 0.02 -0.15 56 1 -0.00 -0.01 0.01 0.01 -0.00 -0.05 0.00 -0.01 0.12 57 8 0.03 -0.03 -0.03 -0.07 0.01 0.02 0.12 -0.02 -0.10 58 1 -0.03 -0.12 0.01 0.02 0.05 -0.03 -0.00 0.01 0.03 31 32 33 A A A Frequencies -- 412.5281 413.0815 413.4826 Red. masses -- 2.8762 2.8414 2.6449 Frc consts -- 0.2884 0.2857 0.2664 IR Inten -- 2.2235 0.2458 1.4581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.00 -0.02 0.14 -0.02 0.08 2 6 0.00 -0.01 0.00 -0.00 -0.03 0.01 0.01 0.15 -0.03 3 1 -0.00 -0.02 0.00 0.01 -0.04 0.03 0.01 0.26 -0.07 4 1 -0.00 -0.02 0.00 -0.03 -0.07 0.02 0.07 0.35 -0.06 5 1 0.02 -0.00 0.00 0.04 -0.01 0.03 -0.22 0.03 -0.11 6 6 0.00 0.01 -0.00 0.01 0.03 0.01 -0.05 -0.14 -0.01 7 1 0.01 -0.00 0.00 0.04 -0.01 0.03 -0.22 0.04 -0.10 8 1 0.01 0.02 -0.00 0.01 0.08 0.01 -0.07 -0.35 -0.01 9 1 0.01 0.02 -0.00 0.02 0.04 0.02 -0.10 -0.25 -0.04 10 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.02 0.02 0.17 11 1 0.01 -0.00 -0.02 -0.00 -0.00 -0.06 -0.05 0.04 0.30 12 1 0.01 -0.01 0.00 0.02 -0.00 -0.02 -0.16 0.04 0.01 13 1 0.01 -0.00 -0.02 0.00 -0.00 -0.05 -0.06 0.03 0.30 14 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 -0.02 -0.04 15 6 0.00 -0.00 0.01 0.01 0.00 0.01 -0.03 -0.00 -0.07 16 6 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.04 -0.01 -0.07 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 18 6 0.03 0.00 0.03 0.11 -0.00 0.16 0.03 0.00 0.05 19 6 -0.03 0.00 -0.03 -0.11 0.01 -0.16 -0.01 0.01 -0.01 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 21 6 0.03 0.00 0.03 0.12 -0.00 0.16 0.03 0.01 0.05 22 6 -0.02 0.00 -0.04 -0.11 0.00 -0.16 -0.01 0.01 -0.01 23 1 -0.05 0.00 -0.08 -0.25 0.01 -0.35 -0.01 0.01 -0.01 24 1 0.05 -0.00 0.08 0.25 -0.01 0.35 0.08 0.01 0.11 25 1 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 -0.08 26 1 -0.06 0.01 -0.08 -0.25 0.01 -0.35 -0.01 0.00 -0.02 27 1 0.06 0.01 0.08 0.26 -0.00 0.37 0.07 0.01 0.12 28 7 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.04 -0.02 -0.01 29 6 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.02 30 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 31 6 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 33 6 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.01 34 6 0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 36 1 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 0.02 -0.02 37 1 0.04 0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.02 -0.02 0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.01 39 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.00 40 1 0.04 0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.01 41 1 -0.02 0.01 0.00 0.01 0.00 -0.00 -0.05 0.00 0.08 42 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.04 0.02 0.03 43 6 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.01 44 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.00 45 6 0.04 -0.16 0.08 -0.01 0.04 -0.02 0.02 -0.01 0.01 46 6 -0.03 0.18 -0.09 0.00 -0.04 0.02 0.02 -0.00 0.00 47 6 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.02 -0.00 48 6 0.04 -0.16 0.08 -0.01 0.04 -0.02 0.01 -0.01 0.02 49 6 -0.03 0.19 -0.09 0.00 -0.04 0.02 0.00 0.00 0.01 50 1 -0.07 0.42 -0.21 0.01 -0.09 0.04 0.01 -0.00 0.02 51 1 0.07 -0.36 0.18 -0.02 0.08 -0.05 0.01 -0.03 0.02 52 1 0.02 -0.04 0.02 -0.01 -0.01 -0.00 0.02 0.04 -0.02 53 1 -0.08 0.40 -0.21 0.02 -0.08 0.04 0.02 -0.01 0.01 54 1 0.09 -0.37 0.18 -0.03 0.09 -0.04 0.03 -0.02 0.03 55 8 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 56 1 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.08 57 8 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.08 58 1 -0.01 0.00 0.01 -0.01 0.02 0.02 0.09 -0.07 -0.13 34 35 36 A A A Frequencies -- 416.5415 454.5356 455.6103 Red. masses -- 2.8625 3.4500 2.6902 Frc consts -- 0.2926 0.4200 0.3290 IR Inten -- 0.1822 0.5098 23.7169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.07 0.04 0.08 -0.05 -0.15 2 6 -0.00 -0.01 0.00 -0.07 -0.02 -0.02 -0.03 0.03 0.08 3 1 0.00 -0.01 0.01 -0.07 0.04 -0.05 0.13 0.30 0.19 4 1 -0.01 -0.02 0.01 -0.03 0.08 -0.04 -0.24 -0.10 0.17 5 1 0.01 -0.00 0.01 -0.18 -0.07 -0.06 -0.15 0.02 0.22 6 6 0.00 0.01 0.00 0.06 -0.09 -0.01 -0.01 -0.04 0.09 7 1 0.01 0.00 0.01 0.11 -0.13 -0.03 -0.06 0.00 0.22 8 1 -0.00 0.02 0.00 0.10 -0.12 -0.02 -0.13 0.19 0.15 9 1 0.01 0.01 0.01 0.05 0.01 -0.05 0.06 -0.28 0.24 10 6 -0.00 -0.00 -0.01 0.02 0.04 0.05 -0.11 0.03 -0.12 11 1 0.00 -0.00 -0.01 -0.02 0.09 -0.04 -0.16 0.06 -0.03 12 1 0.01 -0.00 -0.00 0.01 0.10 0.03 -0.25 0.06 -0.28 13 1 -0.00 -0.00 -0.02 0.07 0.09 0.16 -0.13 0.06 0.04 14 7 -0.00 0.00 0.00 -0.01 0.08 -0.02 0.15 -0.00 -0.06 15 6 0.00 -0.00 0.00 -0.05 0.10 -0.03 0.09 -0.01 -0.05 16 6 0.00 -0.00 -0.00 0.03 0.09 0.01 0.02 0.00 -0.05 17 6 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.01 0.03 18 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 -0.02 0.01 19 6 0.00 0.00 0.00 0.03 -0.04 -0.01 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.07 -0.02 0.01 0.01 0.00 21 6 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 0.02 -0.01 22 6 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.02 0.01 0.02 23 1 0.00 0.00 0.01 0.01 -0.06 0.01 -0.05 0.02 0.00 24 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.03 25 1 -0.00 0.00 -0.00 0.01 -0.07 -0.02 0.03 0.01 -0.00 26 1 0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 -0.03 -0.02 27 1 0.00 0.00 0.00 0.01 -0.06 0.00 -0.05 -0.03 -0.01 28 7 0.01 -0.01 -0.00 0.09 0.03 0.03 -0.05 0.07 0.05 29 6 0.00 -0.01 -0.00 0.11 -0.02 -0.10 -0.02 -0.01 -0.01 30 6 0.00 -0.00 0.00 0.15 0.08 -0.02 0.02 0.02 -0.00 31 6 -0.16 -0.12 0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.01 32 6 0.15 0.13 -0.05 -0.09 -0.02 -0.01 -0.01 -0.01 0.01 33 6 -0.01 0.00 -0.00 0.05 0.12 -0.04 0.02 0.00 -0.01 34 6 -0.15 -0.11 0.04 -0.07 -0.02 0.02 -0.00 -0.01 -0.00 35 6 0.16 0.13 -0.04 -0.04 0.00 0.04 -0.00 -0.01 0.00 36 1 0.35 0.28 -0.09 -0.17 -0.07 0.06 -0.02 -0.03 0.01 37 1 -0.35 -0.27 0.09 -0.16 -0.13 0.04 -0.02 -0.03 0.01 38 1 -0.04 -0.01 0.01 0.13 0.19 -0.06 0.03 0.01 -0.01 39 1 0.34 0.27 -0.10 -0.19 -0.12 0.03 -0.03 -0.02 0.01 40 1 -0.36 -0.27 0.10 -0.19 -0.06 0.06 -0.02 -0.02 0.01 41 1 0.01 -0.02 -0.02 0.24 -0.13 -0.33 0.02 -0.04 -0.08 42 1 -0.02 -0.01 -0.01 -0.16 -0.12 -0.10 -0.11 -0.07 0.01 43 6 0.00 -0.01 0.00 0.06 -0.05 0.05 -0.03 0.01 0.02 44 6 0.00 -0.01 0.00 0.03 -0.09 0.05 0.00 -0.02 -0.00 45 6 0.00 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.00 -0.02 46 6 -0.00 0.01 -0.01 -0.03 0.05 -0.02 0.00 0.01 -0.01 47 6 0.00 -0.01 0.00 -0.02 -0.09 0.03 0.02 -0.01 0.01 48 6 0.00 -0.01 0.00 -0.03 0.03 -0.04 0.01 0.01 0.00 49 6 -0.00 0.02 -0.01 -0.02 0.02 -0.03 0.01 0.01 -0.01 50 1 -0.01 0.03 -0.02 -0.05 0.09 -0.05 0.03 0.02 -0.02 51 1 0.00 -0.01 0.01 -0.03 0.10 -0.06 0.01 0.03 -0.00 52 1 0.00 -0.02 0.01 -0.00 -0.17 0.07 0.02 -0.02 0.02 53 1 -0.01 0.03 -0.02 -0.03 0.13 -0.07 -0.02 0.02 -0.01 54 1 0.00 -0.01 0.01 -0.05 0.08 -0.04 0.00 0.01 -0.02 55 8 -0.00 -0.00 0.01 0.01 -0.03 0.06 -0.04 -0.01 0.00 56 1 0.00 0.00 0.00 0.08 0.09 -0.00 0.08 -0.03 -0.07 57 8 0.00 0.00 0.01 -0.09 -0.00 -0.00 0.01 -0.00 0.08 58 1 -0.00 -0.00 0.01 0.02 0.09 -0.07 0.12 -0.05 -0.04 37 38 39 A A A Frequencies -- 472.0606 488.8842 513.0181 Red. masses -- 3.3098 3.6659 3.9732 Frc consts -- 0.4346 0.5162 0.6161 IR Inten -- 0.1346 10.2121 49.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.03 0.04 -0.00 -0.00 -0.03 -0.04 0.02 2 6 -0.16 -0.09 -0.01 0.02 0.03 -0.00 -0.06 -0.04 0.00 3 1 -0.13 0.05 -0.01 0.03 0.06 -0.01 -0.05 0.01 0.00 4 1 -0.18 -0.01 -0.00 0.03 0.06 -0.01 -0.07 -0.02 0.00 5 1 -0.33 -0.16 -0.00 -0.02 0.02 -0.01 -0.11 -0.06 0.01 6 6 0.12 -0.12 0.01 -0.00 -0.03 -0.00 0.03 -0.03 -0.00 7 1 0.28 -0.28 0.00 -0.05 0.02 -0.00 0.10 -0.10 -0.01 8 1 0.19 -0.07 -0.02 -0.01 -0.06 0.00 0.07 -0.03 -0.02 9 1 0.13 0.08 -0.04 -0.01 -0.08 0.00 0.04 0.06 -0.03 10 6 0.03 0.06 -0.00 -0.02 0.00 0.03 0.01 0.01 0.00 11 1 -0.03 0.15 -0.24 -0.03 0.01 0.09 0.00 0.03 -0.08 12 1 0.08 0.17 0.03 -0.08 0.01 -0.04 0.05 0.04 0.03 13 1 0.14 0.15 0.16 -0.04 0.01 0.08 0.05 0.03 0.04 14 7 0.04 0.21 0.01 -0.02 -0.02 -0.06 0.03 0.12 0.01 15 6 0.02 0.10 0.01 -0.08 0.01 -0.05 0.00 -0.06 0.01 16 6 0.00 0.03 0.01 0.06 -0.04 0.05 -0.04 -0.14 -0.01 17 6 0.00 0.01 -0.01 0.18 -0.02 0.23 0.09 -0.06 0.07 18 6 0.02 -0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.03 0.01 19 6 0.01 -0.01 -0.01 -0.08 0.03 -0.10 -0.06 0.05 -0.02 20 6 0.00 -0.03 -0.01 0.10 0.03 0.15 0.02 0.09 0.07 21 6 0.00 -0.02 0.00 -0.05 0.01 -0.11 0.00 0.03 -0.06 22 6 0.00 -0.02 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.04 23 1 0.02 -0.03 -0.01 -0.16 0.02 -0.25 -0.04 0.06 -0.11 24 1 0.01 -0.02 0.01 -0.22 -0.01 -0.33 -0.08 -0.03 -0.14 25 1 -0.00 -0.03 -0.00 0.16 0.02 0.27 0.02 0.09 0.11 26 1 0.01 0.01 0.00 -0.23 0.03 -0.32 -0.11 0.03 -0.12 27 1 0.01 -0.00 -0.01 -0.14 0.05 -0.22 -0.05 0.11 -0.08 28 7 -0.01 0.00 0.00 0.08 -0.03 -0.03 -0.09 -0.11 -0.04 29 6 -0.08 0.00 0.03 0.00 0.01 -0.01 0.05 -0.06 0.06 30 6 -0.12 -0.07 0.03 -0.07 -0.05 0.02 0.16 0.07 -0.05 31 6 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.04 32 6 0.06 0.03 0.00 0.03 0.02 -0.01 -0.08 -0.03 -0.01 33 6 -0.05 -0.09 0.03 -0.04 -0.04 0.01 0.05 0.12 -0.02 34 6 0.06 0.02 -0.02 0.03 0.02 -0.01 -0.08 -0.02 0.04 35 6 0.03 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.01 36 1 0.13 0.06 -0.03 0.07 0.05 -0.01 -0.16 -0.05 0.01 37 1 0.14 0.11 -0.04 0.09 0.07 -0.03 -0.21 -0.15 0.07 38 1 -0.11 -0.14 0.04 -0.07 -0.06 0.02 0.10 0.16 -0.03 39 1 0.16 0.12 -0.03 0.09 0.08 -0.03 -0.20 -0.18 0.06 40 1 0.13 0.06 -0.03 0.07 0.05 -0.02 -0.16 -0.07 0.01 41 1 -0.12 0.08 0.06 -0.02 0.07 -0.02 0.01 -0.16 0.25 42 1 -0.02 0.02 0.03 0.02 0.05 -0.03 0.20 -0.01 0.06 43 6 -0.01 0.02 -0.01 0.05 -0.01 -0.01 -0.10 -0.03 -0.01 44 6 -0.01 0.03 -0.02 0.03 -0.03 0.03 -0.07 0.10 -0.08 45 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.04 46 6 0.00 -0.02 0.01 -0.02 0.02 0.00 0.04 -0.05 -0.00 47 6 -0.00 0.02 -0.01 -0.02 -0.04 0.00 0.05 0.09 -0.02 48 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.03 0.06 49 6 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.03 0.02 50 1 0.01 -0.04 0.02 -0.05 0.02 -0.01 0.08 -0.04 0.04 51 1 0.01 -0.03 0.02 -0.02 0.05 -0.04 0.03 -0.17 0.09 52 1 -0.01 0.05 -0.02 -0.02 -0.06 0.01 0.04 0.14 -0.04 53 1 0.01 -0.05 0.02 0.00 0.06 -0.02 0.02 -0.17 0.07 54 1 0.01 -0.02 0.00 -0.03 0.04 -0.01 0.07 -0.10 0.04 55 8 -0.01 0.01 -0.03 0.01 0.01 -0.02 -0.02 -0.03 0.03 56 1 0.01 0.02 0.00 0.11 -0.21 -0.03 -0.08 -0.21 -0.03 57 8 0.01 -0.01 -0.01 -0.14 0.03 0.03 0.04 0.02 -0.01 58 1 0.02 0.14 -0.00 0.01 -0.01 -0.11 -0.04 -0.05 0.03 40 41 42 A A A Frequencies -- 570.6340 607.7420 630.2606 Red. masses -- 4.5330 5.8640 5.2629 Frc consts -- 0.8697 1.2761 1.2317 IR Inten -- 24.7180 31.9769 34.6636 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 0.01 0.02 -0.02 0.01 0.01 2 6 0.03 0.03 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 3 1 0.04 0.02 0.00 -0.03 -0.07 -0.02 -0.02 -0.04 0.00 4 1 0.03 0.02 0.00 0.04 -0.00 -0.02 -0.01 -0.02 -0.00 5 1 0.04 0.03 -0.00 0.04 0.01 -0.02 0.01 -0.00 -0.00 6 6 -0.01 -0.00 0.00 -0.02 0.03 -0.00 -0.01 0.03 -0.00 7 1 -0.05 0.04 0.02 -0.02 0.04 -0.01 -0.01 0.03 0.00 8 1 -0.03 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.00 9 1 -0.01 -0.06 0.02 -0.02 0.04 -0.01 -0.01 0.03 0.00 10 6 -0.01 -0.00 -0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 11 1 -0.01 -0.01 0.04 0.02 -0.01 0.02 0.02 -0.01 -0.02 12 1 -0.04 -0.01 -0.04 0.03 -0.01 0.05 0.04 -0.01 0.04 13 1 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.04 14 7 -0.02 -0.07 -0.01 -0.01 -0.07 0.01 0.03 -0.04 0.04 15 6 0.00 0.10 -0.01 0.05 0.11 -0.02 0.05 0.06 0.02 16 6 0.06 0.13 0.04 0.02 0.12 -0.09 -0.10 0.10 -0.11 17 6 -0.01 0.08 0.03 0.00 0.07 0.07 0.01 0.10 0.06 18 6 0.03 0.01 -0.02 0.03 0.03 0.02 0.07 0.04 0.02 19 6 0.04 -0.01 -0.04 0.04 0.03 -0.07 0.04 0.03 -0.08 20 6 0.03 -0.09 -0.01 0.06 -0.08 0.02 0.06 -0.10 0.03 21 6 -0.03 -0.03 0.01 -0.03 -0.04 -0.02 -0.05 -0.04 -0.01 22 6 -0.04 -0.02 0.03 -0.05 -0.04 0.06 -0.04 -0.03 0.08 23 1 -0.01 -0.07 0.00 -0.08 -0.07 -0.02 -0.08 -0.09 -0.07 24 1 -0.02 0.04 -0.01 -0.07 0.05 -0.14 -0.13 0.07 -0.18 25 1 0.02 -0.09 -0.00 0.01 -0.09 0.02 -0.00 -0.11 0.00 26 1 0.00 0.03 -0.03 -0.06 0.06 -0.16 -0.11 0.10 -0.21 27 1 0.01 -0.07 -0.00 -0.04 -0.05 -0.04 -0.04 -0.05 -0.08 28 7 0.09 -0.01 0.07 0.05 -0.06 -0.08 -0.14 0.03 -0.07 29 6 0.13 -0.12 0.01 -0.12 0.18 -0.06 0.06 -0.06 -0.03 30 6 0.02 -0.14 0.03 -0.07 0.17 -0.01 0.03 -0.09 0.01 31 6 -0.03 -0.01 -0.06 0.05 0.01 0.12 -0.04 -0.02 -0.04 32 6 -0.01 0.04 -0.07 0.03 -0.06 0.08 -0.00 0.04 -0.04 33 6 -0.13 0.07 0.00 0.15 -0.12 -0.02 -0.09 0.04 0.01 34 6 0.02 0.06 0.06 -0.05 -0.04 -0.14 0.05 0.02 0.07 35 6 -0.01 0.00 0.07 -0.02 0.03 -0.10 0.00 -0.03 0.07 36 1 -0.02 0.11 -0.00 0.05 -0.09 -0.00 0.00 0.05 0.01 37 1 0.16 0.05 -0.01 -0.20 0.01 -0.05 0.17 0.02 0.01 38 1 -0.14 0.07 -0.00 0.16 -0.11 0.05 -0.07 0.05 -0.03 39 1 0.14 0.05 -0.04 -0.15 -0.02 0.01 0.13 0.06 -0.02 40 1 -0.02 0.12 -0.03 0.08 -0.13 0.07 -0.02 0.08 -0.02 41 1 0.14 -0.07 -0.09 -0.05 0.14 -0.20 0.02 -0.10 0.12 42 1 0.06 -0.20 0.03 -0.27 0.18 -0.09 0.17 -0.02 -0.03 43 6 -0.02 -0.01 0.08 -0.10 -0.12 0.07 -0.09 -0.02 -0.11 44 6 -0.04 0.18 -0.12 -0.11 0.02 -0.07 -0.11 -0.05 0.08 45 6 -0.01 0.02 -0.08 0.03 -0.00 -0.10 -0.11 -0.06 0.06 46 6 0.00 -0.10 0.02 0.04 -0.05 -0.03 -0.04 -0.04 -0.18 47 6 -0.02 0.13 -0.05 0.09 0.09 0.01 0.13 -0.06 -0.01 48 6 0.05 -0.09 0.05 -0.01 -0.00 0.09 0.09 0.06 -0.03 49 6 0.02 0.05 -0.06 -0.03 0.04 0.02 0.02 0.05 0.21 50 1 0.10 -0.13 0.02 0.10 -0.05 0.04 -0.00 0.15 0.16 51 1 0.11 -0.34 0.20 -0.03 -0.17 0.11 -0.07 0.14 -0.24 52 1 -0.03 0.16 -0.03 0.10 0.06 0.01 0.07 0.03 0.11 53 1 0.02 -0.37 0.17 -0.05 -0.19 0.07 -0.07 0.13 -0.27 54 1 0.02 -0.19 0.01 0.10 -0.07 -0.01 -0.01 0.13 0.12 55 8 -0.12 -0.07 -0.01 -0.01 -0.11 0.18 0.11 0.04 0.05 56 1 0.12 0.15 0.04 0.01 0.05 -0.11 -0.18 0.06 -0.11 57 8 -0.04 -0.03 0.01 0.01 -0.04 0.02 0.07 -0.04 -0.02 58 1 0.02 0.04 -0.03 0.00 0.03 0.04 0.04 0.04 0.06 43 44 45 A A A Frequencies -- 632.5618 633.6580 635.9241 Red. masses -- 5.9698 6.0841 6.2164 Frc consts -- 1.4074 1.4393 1.4811 IR Inten -- 6.6269 4.0021 1.5873 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.01 2 6 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 3 1 0.04 0.06 0.01 -0.03 -0.04 -0.01 0.02 0.02 0.01 4 1 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 6 6 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 7 1 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 8 1 0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 9 1 0.02 -0.06 0.02 -0.01 0.04 -0.02 0.01 -0.03 0.01 10 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.00 -0.01 11 1 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 -0.00 12 1 -0.04 0.01 -0.06 0.02 0.00 0.04 -0.01 -0.00 -0.03 13 1 -0.02 0.00 0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 14 7 -0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 15 6 -0.04 -0.02 0.01 0.01 0.00 -0.03 -0.00 0.03 0.01 16 6 0.03 -0.02 0.09 0.07 -0.05 -0.00 -0.01 0.04 0.01 17 6 0.03 -0.01 -0.05 -0.10 -0.07 0.04 0.03 0.04 -0.01 18 6 0.06 -0.07 -0.07 -0.22 0.14 0.12 0.08 -0.04 -0.05 19 6 -0.06 -0.11 0.06 0.11 0.24 -0.04 -0.02 -0.07 0.00 20 6 -0.06 0.01 0.02 0.07 0.08 -0.09 -0.02 -0.05 0.03 21 6 -0.07 0.07 0.06 0.23 -0.15 -0.14 -0.08 0.04 0.05 22 6 0.06 0.10 -0.06 -0.10 -0.22 0.04 0.02 0.07 -0.00 23 1 0.12 0.06 -0.02 -0.18 -0.08 0.15 0.06 0.01 -0.04 24 1 -0.04 -0.01 0.14 0.30 -0.07 -0.09 -0.10 0.03 0.03 25 1 0.08 0.04 -0.04 -0.20 0.01 0.12 0.07 -0.03 -0.03 26 1 -0.04 -0.07 0.14 0.27 0.09 -0.05 -0.09 -0.00 0.01 27 1 0.12 0.01 -0.02 -0.22 0.05 0.18 0.08 -0.02 -0.06 28 7 0.07 -0.03 0.03 0.02 0.01 0.05 0.02 -0.04 -0.03 29 6 -0.06 0.05 0.02 -0.04 -0.00 0.03 -0.06 -0.01 -0.01 30 6 -0.02 0.07 -0.01 -0.01 0.02 -0.05 -0.03 0.02 -0.13 31 6 0.03 0.01 0.04 -0.03 0.05 -0.05 -0.15 0.15 -0.19 32 6 0.00 -0.03 0.03 -0.04 0.06 0.08 -0.13 0.21 0.23 33 6 0.07 -0.04 -0.01 0.04 -0.00 0.04 0.06 0.01 0.13 34 6 -0.04 -0.01 -0.06 0.04 -0.05 0.05 0.16 -0.16 0.21 35 6 -0.00 0.03 -0.05 0.04 -0.05 -0.08 0.13 -0.19 -0.20 36 1 -0.00 -0.04 -0.01 -0.01 -0.06 -0.08 0.02 -0.15 -0.26 37 1 -0.14 -0.01 -0.01 -0.05 -0.03 0.10 -0.00 -0.06 0.31 38 1 0.06 -0.04 0.03 0.01 -0.03 -0.07 -0.00 -0.08 -0.25 39 1 -0.10 -0.04 0.02 -0.07 0.00 0.10 -0.12 0.09 0.31 40 1 0.02 -0.07 0.02 -0.03 -0.03 -0.08 -0.09 -0.03 -0.25 41 1 -0.03 0.05 -0.05 -0.02 -0.00 -0.05 -0.03 -0.02 -0.08 42 1 -0.12 0.03 0.02 -0.10 -0.05 0.03 -0.11 -0.03 -0.01 43 6 0.06 -0.05 0.03 0.04 0.01 0.02 0.01 -0.02 -0.01 44 6 0.00 0.10 0.08 0.03 0.04 0.04 -0.00 -0.00 -0.01 45 6 -0.23 0.05 0.11 -0.09 0.02 0.05 0.03 0.00 -0.01 46 6 -0.13 -0.15 -0.16 -0.06 -0.05 -0.05 0.02 0.01 0.02 47 6 -0.02 -0.01 -0.13 -0.03 -0.01 -0.05 0.00 0.01 0.01 48 6 0.26 -0.06 -0.13 0.11 -0.03 -0.07 -0.03 0.00 0.02 49 6 0.13 0.13 0.14 0.06 0.04 0.04 -0.02 -0.01 -0.02 50 1 -0.02 0.05 0.22 -0.02 0.01 0.07 0.00 -0.02 -0.02 51 1 0.23 -0.20 -0.13 0.11 -0.06 -0.05 -0.02 -0.01 0.03 52 1 -0.12 0.10 0.16 -0.07 0.03 0.06 0.02 -0.01 -0.02 53 1 0.06 -0.25 -0.15 0.03 -0.08 -0.05 0.00 0.00 0.04 54 1 -0.17 0.02 0.19 -0.08 0.01 0.07 0.02 -0.01 -0.02 55 8 -0.06 -0.00 0.00 -0.04 0.01 -0.03 -0.00 -0.00 0.01 56 1 0.05 0.02 0.10 0.13 -0.06 -0.02 -0.03 0.04 0.02 57 8 -0.03 0.02 -0.01 -0.03 0.01 0.03 0.00 -0.01 -0.01 58 1 -0.01 -0.00 -0.04 0.02 0.09 -0.01 0.02 0.04 -0.00 46 47 48 A A A Frequencies -- 658.1908 681.6522 700.9658 Red. masses -- 4.5955 2.6773 1.8051 Frc consts -- 1.1730 0.7329 0.5226 IR Inten -- 30.0624 11.6435 75.7384 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.06 -0.03 0.01 0.03 0.02 -0.01 -0.01 2 6 0.07 0.06 0.00 -0.05 -0.04 -0.00 0.04 0.04 0.00 3 1 0.14 0.17 0.05 -0.08 -0.11 -0.03 0.06 0.07 0.01 4 1 -0.01 0.04 0.04 -0.00 -0.03 -0.02 0.03 0.04 0.01 5 1 0.02 0.05 0.05 -0.01 -0.04 -0.03 0.03 0.04 0.01 6 6 0.04 -0.08 0.02 -0.03 0.06 -0.01 0.03 -0.06 0.01 7 1 -0.01 -0.04 0.06 -0.01 0.05 -0.03 0.02 -0.06 0.01 8 1 -0.02 -0.02 0.04 -0.00 0.03 -0.02 0.02 -0.06 0.01 9 1 0.06 -0.20 0.08 -0.04 0.12 -0.04 0.03 -0.07 0.02 10 6 -0.04 -0.00 -0.12 0.03 0.00 0.08 -0.02 -0.00 -0.05 11 1 -0.05 0.01 -0.07 0.03 0.00 0.06 -0.03 0.01 -0.03 12 1 -0.10 0.01 -0.18 0.06 0.01 0.11 -0.05 0.02 -0.09 13 1 -0.06 0.00 -0.07 0.04 0.00 0.06 -0.02 0.01 -0.02 14 7 -0.02 -0.00 0.06 0.00 -0.10 -0.04 -0.07 -0.05 0.01 15 6 -0.07 0.03 0.10 0.11 0.12 -0.07 -0.01 0.07 0.03 16 6 -0.11 0.06 0.17 0.03 0.02 -0.13 0.00 -0.01 0.08 17 6 -0.02 0.12 0.02 0.01 -0.01 -0.00 0.01 -0.05 -0.01 18 6 0.08 0.08 -0.03 0.02 -0.02 0.01 -0.04 -0.02 -0.00 19 6 0.09 0.09 -0.09 -0.02 -0.04 0.00 -0.04 -0.01 0.01 20 6 0.04 -0.13 -0.00 0.01 0.00 0.03 -0.02 0.05 -0.01 21 6 -0.04 -0.06 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.04 22 6 -0.06 -0.04 0.05 0.03 0.02 0.01 0.04 -0.01 -0.04 23 1 0.02 -0.12 0.04 -0.02 0.02 -0.06 0.10 0.02 0.08 24 1 -0.01 0.06 -0.02 -0.09 0.01 -0.08 0.11 -0.08 0.11 25 1 -0.01 -0.15 0.08 0.01 0.01 -0.06 0.07 0.04 0.14 26 1 0.01 0.19 -0.04 -0.08 -0.04 -0.08 0.09 -0.06 0.14 27 1 0.07 -0.02 0.01 -0.00 0.01 -0.04 0.07 0.04 0.12 28 7 -0.02 -0.14 -0.04 -0.05 -0.02 0.03 -0.00 0.01 0.00 29 6 -0.12 -0.08 0.12 -0.09 -0.09 0.10 0.02 0.02 -0.02 30 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 31 6 0.07 0.02 0.00 0.04 0.01 -0.02 -0.01 -0.01 0.00 32 6 -0.02 -0.06 -0.00 -0.01 -0.04 -0.01 0.00 0.00 -0.00 33 6 0.07 0.03 -0.02 0.03 0.04 -0.01 -0.01 -0.00 0.00 34 6 -0.07 -0.01 -0.03 -0.03 -0.01 -0.00 0.00 0.00 0.00 35 6 0.03 0.06 -0.02 0.03 0.04 -0.00 -0.00 -0.00 0.00 36 1 -0.05 -0.02 0.02 -0.04 -0.01 0.01 0.01 0.01 0.00 37 1 -0.24 -0.13 0.02 -0.14 -0.10 0.03 0.03 0.02 -0.01 38 1 0.03 0.01 0.05 -0.01 0.00 0.03 0.01 0.01 -0.01 39 1 -0.19 -0.17 0.03 -0.12 -0.13 0.02 0.03 0.03 -0.01 40 1 -0.02 -0.05 0.03 -0.02 -0.03 0.00 0.01 0.02 -0.00 41 1 -0.18 -0.08 0.28 -0.10 -0.08 0.12 0.02 0.01 -0.01 42 1 0.06 0.02 0.10 -0.05 -0.08 0.10 0.02 0.01 -0.01 43 6 0.07 -0.03 -0.08 0.04 -0.01 -0.02 -0.00 -0.02 -0.03 44 6 0.06 0.01 0.01 0.05 0.02 0.01 -0.06 -0.01 -0.02 45 6 0.02 0.03 0.05 0.00 0.02 0.05 0.00 -0.03 -0.04 46 6 0.02 0.04 0.07 0.00 0.02 0.05 0.00 -0.01 -0.06 47 6 -0.05 -0.02 -0.01 -0.05 -0.02 -0.01 0.07 0.01 0.02 48 6 -0.03 -0.01 -0.02 0.01 -0.02 -0.03 -0.04 0.03 0.04 49 6 -0.00 -0.02 -0.03 0.02 -0.01 -0.03 -0.04 0.00 0.05 50 1 -0.06 -0.01 -0.03 -0.03 0.00 -0.03 0.02 -0.03 0.06 51 1 0.01 0.03 0.00 0.05 0.03 -0.00 -0.09 -0.02 -0.00 52 1 -0.04 -0.03 -0.06 -0.05 -0.01 -0.03 0.08 -0.04 0.03 53 1 0.08 0.06 0.04 0.06 0.04 0.02 -0.07 -0.03 -0.03 54 1 -0.01 0.02 0.02 -0.03 0.02 0.01 0.05 -0.04 0.01 55 8 -0.01 0.06 -0.07 -0.02 0.03 -0.04 0.02 0.00 0.00 56 1 -0.20 0.12 0.21 0.14 -0.02 -0.17 -0.02 -0.03 0.08 57 8 0.03 -0.01 -0.07 0.00 -0.02 0.05 -0.00 0.01 -0.01 58 1 0.04 0.09 0.00 0.24 0.71 0.00 0.20 0.82 0.02 49 50 51 A A A Frequencies -- 709.0064 711.7591 714.2473 Red. masses -- 1.8905 1.7655 1.6912 Frc consts -- 0.5599 0.5270 0.5083 IR Inten -- 44.7187 78.4909 84.9866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 3 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 4 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 5 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 7 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 8 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 9 1 -0.00 0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 12 1 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 13 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 7 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 15 6 0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 16 6 -0.01 0.01 -0.03 -0.02 -0.00 0.00 0.01 0.00 0.00 17 6 -0.06 -0.00 -0.08 0.01 -0.00 0.01 -0.00 -0.00 -0.00 18 6 0.04 -0.01 0.07 -0.01 0.00 -0.01 -0.00 -0.00 0.00 19 6 -0.09 -0.00 -0.12 0.01 0.00 0.02 -0.01 -0.00 -0.00 20 6 0.05 0.00 0.07 -0.01 0.00 -0.01 -0.00 0.00 -0.00 21 6 -0.08 0.00 -0.12 0.02 -0.00 0.01 -0.00 0.00 -0.01 22 6 0.04 -0.00 0.07 -0.00 -0.00 -0.01 0.00 0.00 -0.00 23 1 0.29 -0.00 0.42 -0.04 -0.00 -0.06 0.02 0.00 0.03 24 1 0.08 -0.00 0.10 -0.02 -0.01 -0.03 0.02 -0.00 0.03 25 1 0.34 -0.00 0.48 -0.05 0.00 -0.07 0.03 0.00 0.04 26 1 0.07 -0.02 0.10 -0.02 -0.00 -0.02 0.02 -0.01 0.03 27 1 0.28 -0.01 0.42 -0.04 0.01 -0.06 0.02 -0.00 0.03 28 7 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 29 6 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 30 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.06 -0.06 0.02 31 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.03 -0.02 32 6 0.01 0.01 -0.00 0.02 0.02 -0.00 -0.10 -0.08 0.02 33 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.05 -0.01 34 6 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.10 -0.08 0.04 35 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.06 0.04 -0.00 36 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.37 0.30 -0.09 37 1 0.01 0.01 -0.00 0.01 0.00 -0.00 0.15 0.09 -0.03 38 1 -0.03 -0.03 0.01 -0.06 -0.05 0.01 0.44 0.36 -0.13 39 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.15 0.10 -0.04 40 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.36 0.30 -0.10 41 1 0.01 -0.00 -0.02 0.01 0.00 -0.00 -0.01 0.03 -0.02 42 1 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.01 43 6 -0.00 -0.00 0.01 0.01 -0.03 -0.02 -0.01 0.02 0.01 44 6 0.02 -0.01 0.01 0.02 -0.09 0.04 -0.01 -0.02 0.00 45 6 -0.00 0.02 0.01 -0.01 0.06 -0.02 -0.00 -0.00 -0.01 46 6 0.00 -0.01 0.02 0.03 -0.12 0.07 0.00 -0.03 -0.00 47 6 -0.02 0.00 -0.01 -0.01 0.06 -0.03 0.01 0.01 0.00 48 6 0.01 -0.02 -0.00 0.01 -0.12 0.06 0.00 -0.02 0.02 49 6 0.01 0.01 -0.02 -0.02 0.07 -0.03 -0.01 0.01 0.00 50 1 -0.01 0.05 -0.04 -0.08 0.42 -0.21 -0.01 0.09 -0.04 51 1 0.03 0.02 -0.00 -0.04 0.14 -0.08 -0.02 0.06 -0.03 52 1 -0.03 0.06 -0.04 -0.10 0.50 -0.27 -0.01 0.12 -0.05 53 1 0.02 0.02 0.00 -0.02 0.16 -0.07 -0.03 0.06 -0.04 54 1 -0.02 0.06 -0.02 -0.09 0.45 -0.20 -0.02 0.09 -0.05 55 8 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 56 1 -0.02 0.05 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.00 57 8 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 58 1 -0.01 -0.07 -0.00 0.04 0.15 0.01 -0.02 -0.07 -0.00 52 53 54 A A A Frequencies -- 727.7687 747.1284 756.1970 Red. masses -- 2.1832 3.1209 2.7296 Frc consts -- 0.6813 1.0264 0.9196 IR Inten -- 25.4323 81.4456 63.3571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.06 0.06 0.01 -0.02 -0.02 -0.00 3 1 -0.02 -0.02 -0.01 0.05 0.04 0.00 -0.00 0.01 0.00 4 1 0.01 -0.00 -0.01 0.08 0.07 0.00 -0.03 -0.02 0.00 5 1 0.01 -0.00 -0.01 0.09 0.07 0.00 -0.04 -0.03 0.00 6 6 -0.01 0.01 -0.00 0.03 -0.07 0.02 -0.00 0.01 -0.00 7 1 -0.02 0.02 -0.00 0.03 -0.08 0.02 0.01 -0.01 -0.01 8 1 -0.01 0.02 -0.00 0.03 -0.07 0.02 0.02 -0.01 -0.01 9 1 -0.01 0.00 -0.00 0.03 -0.07 0.02 -0.01 0.04 -0.01 10 6 0.01 0.00 0.02 -0.03 0.00 -0.07 0.01 -0.00 0.02 11 1 0.01 -0.00 0.03 -0.03 -0.00 -0.09 -0.00 0.01 0.03 12 1 -0.00 -0.01 0.01 -0.02 -0.00 -0.06 -0.00 0.02 0.00 13 1 -0.00 -0.00 0.02 -0.03 -0.00 -0.10 0.01 0.01 0.05 14 7 -0.00 -0.01 -0.02 -0.06 -0.01 0.05 0.00 0.01 -0.03 15 6 0.02 0.08 -0.03 0.00 0.12 0.05 -0.01 -0.16 -0.02 16 6 0.08 0.01 0.05 -0.06 0.04 -0.03 0.01 -0.07 -0.01 17 6 0.02 -0.00 0.02 -0.05 -0.05 -0.08 0.02 0.05 0.05 18 6 -0.01 -0.00 -0.03 0.00 -0.03 0.09 0.03 0.04 -0.07 19 6 -0.00 -0.01 0.00 -0.05 -0.03 0.03 0.06 0.05 -0.04 20 6 -0.02 -0.00 -0.03 0.04 0.06 0.08 -0.01 -0.07 -0.04 21 6 -0.01 0.00 0.00 0.05 -0.02 -0.05 -0.07 0.02 0.06 22 6 -0.02 0.01 -0.03 0.09 -0.01 0.02 -0.09 0.02 0.02 23 1 0.06 0.00 0.07 -0.02 0.02 -0.10 -0.03 -0.03 0.04 24 1 0.11 0.00 0.17 -0.19 -0.10 -0.35 0.05 0.13 0.16 25 1 0.10 -0.00 0.12 -0.20 0.06 -0.25 0.08 -0.07 0.09 26 1 0.11 -0.01 0.16 -0.24 -0.09 -0.34 0.10 0.14 0.15 27 1 0.06 0.00 0.07 -0.10 0.03 -0.08 0.06 -0.02 0.01 28 7 0.06 -0.05 -0.00 0.01 -0.04 -0.03 0.02 -0.05 -0.02 29 6 -0.06 -0.05 0.06 0.02 0.01 -0.01 0.03 0.01 -0.02 30 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.04 0.05 -0.01 31 6 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.03 -0.01 0.02 32 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.02 0.02 33 6 0.03 0.03 -0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.01 34 6 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 35 6 0.03 0.02 -0.00 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 36 1 -0.13 -0.09 0.03 0.02 0.01 -0.01 0.03 0.01 -0.02 37 1 -0.21 -0.17 0.06 0.06 0.07 -0.02 0.13 0.15 -0.05 38 1 -0.19 -0.14 0.07 0.06 0.03 -0.01 0.12 0.07 -0.03 39 1 -0.19 -0.19 0.05 0.06 0.07 -0.02 0.13 0.15 -0.04 40 1 -0.12 -0.09 0.02 0.02 0.01 0.00 0.02 0.02 0.01 41 1 -0.07 -0.00 0.05 0.03 -0.02 -0.02 0.05 -0.04 -0.02 42 1 -0.03 -0.04 0.06 -0.00 0.01 -0.02 0.01 0.01 -0.02 43 6 -0.05 0.14 0.05 -0.11 0.13 0.11 -0.08 0.10 0.10 44 6 -0.05 0.01 -0.03 0.03 0.07 -0.02 0.01 0.07 -0.03 45 6 0.00 -0.08 -0.05 0.01 -0.03 0.04 0.01 -0.04 0.02 46 6 -0.02 -0.04 -0.07 -0.02 0.03 0.03 -0.02 0.02 0.01 47 6 0.06 -0.03 0.04 -0.05 -0.06 0.02 -0.03 -0.06 0.02 48 6 -0.01 0.01 0.04 0.07 -0.00 -0.06 0.05 0.00 -0.04 49 6 -0.01 -0.03 0.05 0.07 -0.06 -0.04 0.05 -0.06 -0.03 50 1 0.01 0.15 -0.06 0.02 0.04 -0.09 0.02 0.04 -0.07 51 1 -0.11 0.26 -0.14 0.10 0.26 -0.10 0.06 0.25 -0.10 52 1 -0.00 0.25 -0.06 -0.10 0.15 -0.04 -0.08 0.16 -0.04 53 1 -0.17 0.23 -0.18 -0.01 0.24 -0.09 -0.04 0.23 -0.10 54 1 -0.01 0.12 -0.11 -0.04 0.02 -0.03 -0.03 0.01 -0.03 55 8 0.03 -0.00 -0.05 -0.00 -0.07 0.01 -0.01 -0.07 0.01 56 1 0.14 -0.03 0.02 -0.09 0.12 0.01 -0.01 -0.09 -0.02 57 8 -0.04 -0.02 0.02 0.02 -0.03 -0.02 0.01 0.05 0.01 58 1 -0.11 -0.36 -0.03 -0.06 -0.02 0.06 0.17 0.62 0.01 55 56 57 A A A Frequencies -- 769.6277 781.0182 801.1655 Red. masses -- 2.4933 2.8392 3.2596 Frc consts -- 0.8701 1.0204 1.2327 IR Inten -- 27.6042 16.8986 19.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.12 -0.03 -0.08 2 6 -0.00 -0.00 0.00 -0.04 -0.04 -0.01 -0.10 -0.14 -0.04 3 1 -0.01 -0.02 0.00 -0.01 -0.00 0.01 0.01 0.06 0.04 4 1 0.01 -0.01 -0.00 -0.07 -0.05 0.00 -0.27 -0.18 0.03 5 1 0.01 0.00 -0.00 -0.07 -0.06 0.01 -0.25 -0.18 0.04 6 6 -0.00 0.02 -0.01 -0.02 0.05 -0.02 -0.04 0.16 -0.06 7 1 -0.03 0.04 0.01 -0.05 0.08 -0.01 -0.17 0.28 0.00 8 1 -0.03 0.04 0.01 -0.04 0.08 -0.01 -0.17 0.27 -0.00 9 1 -0.00 -0.03 0.01 -0.01 0.01 0.01 -0.01 -0.06 0.05 10 6 -0.00 0.00 -0.00 0.02 -0.00 0.04 0.06 -0.01 0.08 11 1 0.01 -0.01 -0.00 0.02 0.00 0.08 0.04 0.01 0.18 12 1 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.02 13 1 -0.00 -0.01 -0.02 0.02 0.00 0.08 0.04 0.01 0.18 14 7 0.01 -0.04 0.02 0.03 -0.00 -0.02 0.13 -0.05 0.03 15 6 0.04 0.19 -0.00 -0.01 -0.01 -0.01 -0.08 0.05 0.05 16 6 -0.03 0.02 0.01 0.04 -0.00 0.07 -0.11 0.03 0.13 17 6 0.08 -0.02 0.10 -0.06 0.00 -0.09 -0.00 -0.01 0.00 18 6 -0.03 -0.00 -0.05 0.02 0.00 0.03 -0.01 -0.01 0.01 19 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 20 6 -0.05 0.01 -0.06 0.04 -0.00 0.05 -0.01 0.03 0.01 21 6 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.05 -0.03 -0.03 22 6 -0.00 0.00 -0.07 0.02 -0.00 0.04 0.04 -0.01 -0.03 23 1 0.05 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.00 -0.03 24 1 0.22 -0.06 0.29 -0.15 0.01 -0.22 0.01 -0.10 -0.04 25 1 0.17 0.01 0.27 -0.14 0.00 -0.20 -0.07 0.02 -0.01 26 1 0.20 -0.02 0.30 -0.15 0.01 -0.22 -0.03 -0.04 -0.03 27 1 0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 28 7 -0.07 -0.03 -0.03 0.04 -0.05 0.06 0.01 -0.01 -0.02 29 6 0.00 -0.03 0.02 0.01 -0.08 0.10 0.04 0.05 -0.07 30 6 0.08 0.08 -0.02 0.09 0.11 -0.03 -0.05 -0.04 0.01 31 6 -0.05 -0.02 0.03 -0.05 -0.02 0.05 0.01 0.01 0.00 32 6 0.00 0.02 0.02 -0.00 0.03 0.05 -0.00 0.00 -0.00 33 6 -0.04 -0.06 0.02 -0.03 -0.09 0.03 0.02 0.02 -0.01 34 6 -0.01 0.01 -0.03 -0.04 0.02 -0.07 0.01 -0.00 0.01 35 6 -0.05 -0.03 -0.01 -0.07 -0.03 -0.06 0.02 0.01 0.01 36 1 0.03 0.01 -0.02 0.00 -0.00 -0.06 0.01 0.01 0.01 37 1 0.22 0.24 -0.08 0.20 0.33 -0.11 -0.09 -0.11 0.03 38 1 0.22 0.15 -0.05 0.29 0.17 -0.04 -0.12 -0.09 0.02 39 1 0.22 0.23 -0.06 0.23 0.29 -0.06 -0.10 -0.08 0.03 40 1 0.03 0.02 0.01 0.02 -0.01 0.02 0.02 0.02 0.00 41 1 0.01 -0.14 0.08 0.08 -0.19 0.01 0.00 0.10 -0.02 42 1 0.02 -0.01 0.01 -0.09 -0.14 0.10 0.09 0.07 -0.07 43 6 -0.02 -0.04 -0.04 0.09 -0.00 -0.04 -0.02 -0.01 0.01 44 6 0.02 0.02 0.00 -0.03 0.02 -0.02 -0.01 0.05 -0.02 45 6 0.01 0.02 0.05 -0.00 -0.04 -0.04 0.01 -0.01 0.02 46 6 0.01 0.03 0.05 -0.00 -0.03 -0.06 0.00 0.01 0.02 47 6 -0.04 -0.02 -0.01 0.06 -0.00 0.02 -0.01 -0.03 0.01 48 6 0.03 -0.01 -0.03 -0.06 0.01 0.05 0.02 -0.00 -0.02 49 6 0.02 -0.01 -0.02 -0.04 0.01 0.05 0.02 -0.02 -0.01 50 1 -0.01 -0.00 -0.02 -0.01 0.02 0.04 0.01 -0.01 -0.01 51 1 0.06 0.03 -0.01 -0.14 0.05 -0.05 0.02 0.11 -0.05 52 1 -0.04 -0.01 -0.03 0.04 0.09 -0.04 -0.04 0.09 -0.05 53 1 0.08 0.05 0.03 -0.11 0.05 -0.08 0.00 0.11 -0.04 54 1 -0.01 0.00 0.03 0.02 0.01 -0.03 -0.00 -0.02 0.01 55 8 -0.00 0.00 0.02 -0.00 0.06 -0.07 -0.02 -0.04 0.03 56 1 -0.02 -0.13 -0.04 0.10 0.11 0.10 -0.18 0.05 0.15 57 8 -0.01 -0.06 -0.01 -0.02 0.01 -0.00 -0.02 -0.00 -0.09 58 1 -0.07 -0.35 -0.01 0.04 -0.06 -0.06 0.27 0.15 -0.09 58 59 60 A A A Frequencies -- 808.3266 830.8364 853.1147 Red. masses -- 3.1031 3.9237 1.2554 Frc consts -- 1.1946 1.5958 0.5383 IR Inten -- 18.3715 11.6669 0.4830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.00 2 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 4 1 -0.05 -0.04 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 5 1 -0.05 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 6 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 7 1 -0.03 0.06 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 8 1 -0.04 0.05 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 10 6 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 11 1 0.01 0.00 0.04 -0.00 -0.00 -0.03 -0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 13 1 0.01 0.00 0.04 -0.00 -0.00 -0.03 0.00 0.00 0.00 14 7 0.02 -0.02 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 15 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.03 -0.02 0.03 -0.03 0.01 -0.04 -0.00 -0.00 -0.00 17 6 -0.01 0.00 -0.01 0.02 -0.00 0.02 0.00 0.00 0.00 18 6 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.00 0.06 19 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.04 -0.00 0.06 20 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.00 -0.06 22 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.07 23 1 0.01 -0.00 0.01 -0.01 -0.01 -0.03 0.30 -0.01 0.42 24 1 -0.01 0.00 -0.01 0.03 -0.01 0.04 0.28 -0.01 0.40 25 1 -0.03 -0.01 -0.02 0.05 0.00 0.06 0.00 0.00 0.00 26 1 -0.02 0.03 -0.02 0.04 -0.01 0.05 -0.27 0.01 -0.39 27 1 0.01 0.01 -0.01 -0.02 -0.00 -0.02 -0.29 0.01 -0.42 28 7 0.02 -0.05 -0.05 -0.04 0.02 0.03 0.00 0.00 0.00 29 6 -0.04 -0.01 0.02 0.22 -0.20 -0.06 0.00 -0.00 0.00 30 6 0.04 0.03 -0.01 -0.11 -0.09 0.03 0.00 -0.00 -0.00 31 6 -0.01 -0.02 -0.01 0.00 0.09 0.15 -0.00 0.00 0.00 32 6 0.01 -0.01 -0.01 -0.06 0.12 0.16 -0.00 0.00 0.00 33 6 -0.02 -0.01 0.01 0.11 -0.04 -0.02 0.00 -0.00 0.00 34 6 0.01 -0.00 0.01 -0.08 0.04 -0.16 -0.00 0.00 -0.00 35 6 -0.01 -0.01 0.01 -0.03 0.04 -0.11 -0.00 0.00 -0.00 36 1 -0.02 -0.02 0.01 0.07 0.05 -0.10 -0.00 -0.00 -0.00 37 1 0.07 0.04 -0.01 -0.34 0.06 -0.04 -0.00 0.00 -0.00 38 1 0.06 0.06 -0.01 -0.14 -0.24 0.03 0.00 0.00 -0.00 39 1 0.08 0.03 -0.02 -0.38 0.14 0.07 0.00 0.00 -0.00 40 1 -0.01 -0.01 -0.01 0.08 0.12 0.13 -0.00 0.00 0.00 41 1 -0.04 -0.05 0.06 0.12 -0.13 0.11 0.00 -0.00 -0.00 42 1 -0.00 0.03 0.01 0.40 -0.24 -0.01 -0.00 -0.00 0.00 43 6 -0.10 0.22 0.11 -0.02 0.05 0.00 0.00 -0.00 0.00 44 6 0.04 -0.22 0.11 0.01 -0.04 0.02 -0.00 0.00 -0.00 45 6 -0.02 0.04 -0.05 -0.00 0.01 -0.00 0.00 -0.00 -0.00 46 6 -0.02 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 6 -0.01 0.11 -0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 48 6 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 6 -0.01 0.06 -0.04 -0.00 0.01 -0.01 -0.00 0.00 0.00 50 1 0.01 0.04 -0.03 0.01 0.03 -0.02 0.00 -0.00 0.00 51 1 0.10 -0.44 0.23 0.01 -0.07 0.03 -0.00 0.00 -0.00 52 1 0.08 -0.41 0.27 0.01 -0.08 0.04 -0.00 0.00 -0.00 53 1 0.03 -0.43 0.18 0.01 -0.06 0.03 -0.00 0.00 -0.00 54 1 -0.02 0.09 -0.07 -0.01 0.02 -0.01 0.00 -0.00 -0.00 55 8 0.06 -0.03 -0.04 0.02 0.01 -0.02 -0.00 0.00 -0.00 56 1 -0.04 -0.03 0.03 -0.01 0.02 -0.04 0.00 0.00 -0.00 57 8 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 58 1 0.07 0.11 -0.01 0.01 0.01 0.02 0.00 0.02 -0.00 61 62 63 A A A Frequencies -- 860.0475 861.0911 877.8442 Red. masses -- 1.2474 1.2496 3.3109 Frc consts -- 0.5436 0.5459 1.5032 IR Inten -- 0.1682 0.8748 10.1565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 4 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.04 0.00 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.07 -0.02 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.06 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.19 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.00 0.07 13 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.15 14 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.11 0.00 0.09 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.14 0.05 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.17 -0.16 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.04 0.09 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.05 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.03 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.06 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.05 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.13 0.00 -0.24 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.14 -0.10 0.10 25 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.24 0.03 0.31 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.16 0.14 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.21 -0.05 -0.17 28 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 -0.02 0.00 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.13 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 31 6 -0.06 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 32 6 -0.06 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 33 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 34 6 0.06 0.04 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.01 35 6 0.05 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.02 36 1 -0.38 -0.30 0.10 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 37 1 -0.37 -0.30 0.10 -0.01 -0.01 0.00 -0.01 0.04 -0.00 38 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.05 0.04 0.03 39 1 0.37 0.29 -0.10 0.01 0.01 -0.00 0.05 -0.01 0.00 40 1 0.39 0.31 -0.11 0.01 0.01 -0.00 -0.01 -0.03 -0.03 41 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.07 -0.16 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.29 -0.07 0.10 43 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.03 0.03 44 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 45 6 -0.00 0.00 -0.00 0.02 -0.07 0.04 -0.00 -0.01 -0.02 46 6 -0.00 0.00 -0.00 0.01 -0.06 0.03 -0.01 -0.01 -0.03 47 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 48 6 0.00 -0.00 0.00 -0.01 0.06 -0.03 -0.02 0.00 0.02 49 6 0.00 -0.00 0.00 -0.01 0.06 -0.04 -0.01 0.00 0.01 50 1 -0.00 0.01 -0.00 0.08 -0.44 0.22 -0.01 0.01 0.01 51 1 -0.00 0.01 -0.01 0.09 -0.42 0.22 -0.04 0.02 -0.01 52 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 53 1 0.00 -0.01 0.00 -0.09 0.43 -0.22 -0.04 -0.03 -0.01 54 1 0.00 -0.01 0.00 -0.09 0.45 -0.21 0.01 -0.04 -0.01 55 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 56 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.07 0.30 -0.11 57 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.08 58 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.19 0.12 0.02 64 65 66 A A A Frequencies -- 908.4528 924.9197 929.2716 Red. masses -- 3.1701 1.7421 1.6245 Frc consts -- 1.5414 0.8781 0.8265 IR Inten -- 1.6388 0.3921 1.1470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.15 -0.05 -0.14 -0.00 -0.03 -0.01 -0.05 2 6 -0.01 0.00 0.05 0.14 0.05 -0.02 0.02 0.03 -0.03 3 1 -0.15 -0.14 -0.06 0.30 0.40 0.06 0.12 0.09 0.06 4 1 0.18 0.17 -0.03 -0.05 0.13 0.06 -0.12 -0.11 0.03 5 1 -0.01 -0.03 -0.08 -0.17 -0.05 0.07 0.07 0.07 0.07 6 6 -0.02 0.03 0.05 -0.11 0.07 -0.01 -0.00 -0.03 -0.03 7 1 -0.00 0.02 -0.08 0.17 -0.21 0.01 0.04 -0.08 0.08 8 1 0.09 -0.18 -0.01 0.05 0.22 -0.07 -0.05 0.16 0.00 9 1 -0.09 0.20 -0.09 -0.06 0.40 -0.07 0.06 -0.08 0.06 10 6 -0.10 0.01 -0.12 -0.02 -0.07 0.03 0.00 -0.00 0.07 11 1 -0.04 -0.03 -0.34 -0.12 0.09 -0.34 0.03 -0.01 -0.04 12 1 0.10 -0.01 0.09 0.08 0.12 0.09 0.10 0.00 0.17 13 1 -0.02 -0.00 -0.30 0.20 0.08 0.28 0.05 0.01 0.00 14 7 0.20 -0.07 0.08 0.01 -0.01 -0.00 -0.01 -0.01 0.01 15 6 -0.04 0.11 -0.01 -0.00 -0.00 -0.00 0.01 0.05 0.01 16 6 -0.02 -0.15 -0.00 0.01 0.01 0.01 -0.04 -0.07 -0.01 17 6 -0.01 -0.04 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.03 18 6 0.02 0.02 -0.05 -0.01 -0.00 -0.01 0.04 0.01 0.02 19 6 0.05 0.05 -0.02 -0.00 -0.00 0.00 0.02 0.03 -0.02 20 6 0.02 -0.02 0.03 0.01 0.00 0.01 -0.02 -0.01 -0.03 21 6 -0.05 0.03 0.03 0.00 -0.00 -0.00 -0.02 0.01 0.01 22 6 -0.03 0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.04 23 1 0.08 0.01 0.17 0.05 -0.00 0.06 -0.13 0.01 -0.16 24 1 -0.05 0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.03 25 1 -0.13 -0.02 -0.16 -0.04 0.00 -0.07 0.12 -0.01 0.19 26 1 -0.04 0.12 -0.05 -0.01 -0.01 -0.01 0.02 0.06 0.02 27 1 0.15 0.04 0.11 0.04 -0.00 0.07 -0.11 0.02 -0.19 28 7 0.01 0.01 0.04 -0.00 0.00 -0.01 0.01 -0.01 0.02 29 6 0.03 0.04 -0.01 -0.01 -0.01 -0.01 0.03 0.05 0.05 30 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 31 6 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.06 -0.04 -0.01 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 33 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.06 0.05 -0.01 34 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 35 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.06 -0.05 0.00 36 1 0.06 0.04 -0.01 -0.04 -0.03 0.01 0.33 0.25 -0.10 37 1 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.06 -0.01 0.02 38 1 -0.06 -0.05 0.02 0.03 0.03 -0.02 -0.32 -0.25 0.12 39 1 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.02 -0.07 0.02 40 1 0.05 0.03 -0.02 -0.03 -0.02 0.01 0.30 0.23 -0.11 41 1 0.06 0.04 -0.08 -0.02 0.01 0.03 0.15 -0.08 -0.14 42 1 -0.04 0.01 -0.01 0.04 0.00 -0.01 -0.22 0.00 0.03 43 6 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 44 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 45 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 46 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 47 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 49 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 50 1 -0.00 -0.04 0.03 0.00 0.01 -0.01 -0.00 -0.02 0.02 51 1 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.00 52 1 -0.01 0.05 -0.02 0.00 -0.01 0.00 -0.00 0.02 -0.01 53 1 -0.03 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 54 1 0.01 -0.05 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 55 8 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 56 1 0.11 -0.26 -0.07 0.01 0.00 0.01 -0.01 -0.07 -0.02 57 8 -0.07 -0.01 -0.09 -0.00 0.00 -0.00 0.00 -0.01 -0.00 58 1 0.31 -0.02 -0.07 0.00 -0.03 -0.00 -0.02 -0.02 0.02 67 68 69 A A A Frequencies -- 933.3132 934.3772 946.1589 Red. masses -- 1.5870 1.6053 1.4655 Frc consts -- 0.8145 0.8258 0.7730 IR Inten -- 7.0515 2.8756 11.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.06 0.03 -0.00 0.02 -0.01 0.00 0.00 2 6 -0.01 0.04 -0.05 -0.01 -0.02 0.02 -0.00 0.01 -0.00 3 1 0.10 0.01 0.09 -0.05 -0.03 -0.03 0.00 -0.01 0.01 4 1 -0.18 -0.25 0.03 0.06 0.07 -0.01 -0.01 -0.02 0.00 5 1 0.21 0.17 0.11 -0.06 -0.05 -0.04 0.02 0.02 0.01 6 6 0.02 -0.08 -0.04 -0.00 0.02 0.01 0.00 -0.01 -0.00 7 1 0.04 -0.12 0.14 -0.02 0.05 -0.05 0.01 -0.01 0.01 8 1 -0.10 0.20 0.03 0.03 -0.08 -0.00 -0.00 0.01 0.00 9 1 0.13 -0.24 0.13 -0.04 0.05 -0.04 0.01 -0.01 0.01 10 6 -0.03 0.03 0.10 0.01 -0.00 -0.03 -0.01 0.00 0.01 11 1 0.10 -0.07 -0.07 -0.02 0.02 0.06 0.01 -0.01 -0.04 12 1 0.25 -0.04 0.41 -0.09 0.01 -0.14 0.04 -0.00 0.06 13 1 0.05 -0.02 -0.20 -0.03 -0.00 0.05 0.01 -0.00 -0.04 14 7 0.05 -0.01 0.03 -0.02 0.01 -0.01 0.02 -0.01 0.00 15 6 -0.02 -0.01 0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.02 -0.02 0.02 0.07 -0.00 0.02 -0.01 0.02 17 6 0.02 0.01 0.03 0.03 0.02 0.05 -0.01 -0.00 -0.02 18 6 -0.04 -0.00 -0.04 -0.06 -0.01 -0.05 0.01 0.00 0.01 19 6 -0.00 -0.01 0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 20 6 0.03 0.00 0.04 0.04 0.01 0.05 -0.01 0.00 -0.01 21 6 0.01 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 22 6 -0.03 -0.00 -0.04 -0.03 -0.00 -0.06 0.01 -0.00 0.02 23 1 0.16 -0.01 0.22 0.22 -0.01 0.28 -0.05 -0.00 -0.07 24 1 -0.01 -0.01 -0.02 0.00 -0.03 -0.03 -0.00 0.01 0.00 25 1 -0.16 0.01 -0.24 -0.20 0.01 -0.31 0.05 -0.00 0.07 26 1 -0.02 -0.02 -0.03 -0.02 -0.05 -0.03 -0.00 0.00 -0.00 27 1 0.17 -0.01 0.24 0.20 -0.02 0.32 -0.05 0.00 -0.08 28 7 0.01 0.00 -0.00 -0.01 -0.02 -0.03 0.00 -0.00 0.01 29 6 -0.00 -0.01 0.01 -0.00 0.00 0.06 0.01 0.01 -0.01 30 6 -0.01 -0.01 0.00 0.03 0.02 0.00 -0.01 -0.00 0.00 31 6 0.01 0.01 -0.00 -0.05 -0.04 -0.00 0.01 0.00 -0.00 32 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 33 6 -0.01 -0.01 0.00 0.05 0.04 -0.00 -0.01 -0.00 0.00 34 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 35 6 0.01 0.01 -0.00 -0.05 -0.04 -0.00 0.01 0.00 -0.00 36 1 -0.08 -0.06 0.02 0.28 0.21 -0.09 -0.03 -0.02 0.01 37 1 0.01 0.01 -0.00 -0.04 0.00 0.01 0.00 -0.00 0.00 38 1 0.08 0.06 -0.02 -0.26 -0.21 0.10 0.03 0.02 -0.01 39 1 0.01 0.01 -0.00 -0.01 -0.05 0.02 0.00 0.00 -0.00 40 1 -0.07 -0.06 0.02 0.25 0.20 -0.09 -0.03 -0.02 0.01 41 1 -0.01 0.01 -0.00 0.09 -0.13 -0.05 0.00 0.02 -0.02 42 1 0.00 -0.01 0.01 -0.16 -0.01 0.04 -0.01 -0.00 -0.00 43 6 -0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 -0.03 -0.02 44 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.06 -0.04 45 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.09 0.05 46 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.01 0.00 47 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.02 0.08 -0.04 48 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 49 6 0.00 0.00 -0.00 0.01 -0.02 0.00 0.02 -0.09 0.04 50 1 0.00 -0.01 0.00 -0.01 0.10 -0.06 -0.08 0.49 -0.25 51 1 0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 52 1 -0.00 0.01 -0.00 0.02 -0.11 0.04 0.09 -0.48 0.24 53 1 0.00 0.00 0.00 0.03 -0.01 0.02 0.02 -0.06 0.03 54 1 0.00 -0.01 0.00 -0.02 0.11 -0.03 -0.09 0.50 -0.22 55 8 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 56 1 0.02 -0.02 -0.04 -0.01 0.06 -0.00 0.04 0.00 0.02 57 8 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.01 58 1 0.07 0.03 0.03 -0.03 0.00 -0.00 0.03 0.00 -0.01 70 71 72 A A A Frequencies -- 963.2262 968.5097 987.7992 Red. masses -- 2.4160 1.2005 1.3882 Frc consts -- 1.3207 0.6635 0.7981 IR Inten -- 30.3567 0.1892 0.5111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.01 0.03 0.01 0.04 -0.04 0.06 -0.00 0.00 0.00 3 1 -0.06 -0.10 -0.00 -0.08 0.08 -0.11 -0.01 -0.01 -0.00 4 1 0.04 -0.02 -0.01 0.20 0.34 -0.03 0.00 0.00 -0.00 5 1 0.11 0.08 -0.00 -0.28 -0.21 -0.13 0.01 0.00 -0.00 6 6 -0.01 -0.02 0.02 -0.05 -0.03 -0.05 -0.00 -0.00 0.00 7 1 0.04 -0.07 0.00 0.18 -0.29 0.18 0.00 -0.01 -0.00 8 1 0.04 -0.05 -0.00 -0.05 0.41 -0.03 0.00 -0.00 -0.00 9 1 -0.01 0.06 -0.02 0.12 0.04 0.11 -0.00 0.01 -0.00 10 6 -0.05 0.01 0.01 0.01 0.07 -0.00 -0.00 0.00 0.00 11 1 0.01 -0.03 -0.14 0.15 -0.12 0.31 -0.00 0.00 -0.00 12 1 0.13 -0.01 0.21 -0.02 -0.15 0.03 0.00 0.00 0.00 13 1 0.02 0.00 -0.15 -0.19 -0.10 -0.31 0.00 0.00 0.00 14 7 0.10 -0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.01 15 6 0.01 -0.06 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.09 0.10 0.13 0.00 0.00 0.00 -0.01 -0.00 -0.00 17 6 -0.03 0.04 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.04 0.00 -0.00 0.00 0.05 -0.00 0.07 19 6 -0.02 -0.03 0.02 -0.00 -0.00 0.00 -0.06 0.00 -0.08 20 6 -0.02 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.01 21 6 0.03 -0.02 -0.02 0.00 -0.00 -0.00 0.06 -0.00 0.08 22 6 0.03 0.00 0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.07 23 1 -0.06 -0.00 -0.13 -0.00 0.00 -0.00 0.28 -0.01 0.40 24 1 0.00 -0.04 -0.05 0.00 -0.00 -0.00 -0.29 0.00 -0.41 25 1 0.10 -0.00 0.14 0.00 0.00 0.00 -0.02 0.00 -0.02 26 1 -0.03 -0.06 -0.02 -0.00 -0.00 -0.00 0.29 -0.01 0.43 27 1 -0.12 -0.02 -0.12 -0.00 -0.00 -0.00 -0.26 0.00 -0.37 28 7 -0.04 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.09 -0.05 -0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.05 0.06 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.03 -0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.03 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 0.02 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 -0.04 -0.03 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 0.20 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.07 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.20 -0.16 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 -0.01 0.04 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.19 0.15 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 41 1 -0.29 0.05 0.32 -0.00 0.00 0.00 -0.00 0.01 -0.00 42 1 0.38 0.04 -0.07 0.01 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 48 6 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 0.02 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 51 1 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 52 1 -0.01 0.06 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.00 53 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 1 0.01 -0.05 0.05 0.00 0.00 0.00 -0.00 0.01 -0.01 55 8 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 56 1 0.10 0.14 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 57 8 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 0.13 0.03 -0.09 0.01 0.01 0.00 0.00 0.01 -0.01 73 74 75 A A A Frequencies -- 990.8911 993.1444 995.0131 Red. masses -- 1.3796 1.3823 2.9680 Frc consts -- 0.7981 0.8033 1.7313 IR Inten -- 0.1188 1.1779 22.8017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.02 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 0.02 3 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.10 -0.15 -0.02 4 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.01 -0.02 5 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.13 0.08 -0.03 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.03 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.13 -0.01 8 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.09 -0.06 -0.02 9 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.16 -0.05 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 11 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.00 0.10 13 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.02 -0.15 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.03 -0.07 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.17 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.02 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.01 21 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.03 -0.02 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 -0.05 24 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.06 -0.06 25 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.12 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.02 -0.04 27 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.01 28 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.08 0.10 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.06 0.05 31 6 -0.07 -0.05 0.02 0.00 0.00 -0.00 0.01 0.02 -0.05 32 6 0.07 0.05 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 33 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.03 34 6 -0.07 -0.06 0.02 0.00 0.00 -0.00 -0.01 0.03 -0.04 35 6 0.07 0.06 -0.02 0.00 -0.00 -0.00 0.02 0.00 -0.04 36 1 -0.39 -0.29 0.09 -0.00 -0.00 -0.00 -0.07 -0.08 -0.01 37 1 0.39 0.31 -0.10 -0.01 -0.00 0.00 -0.17 -0.01 0.02 38 1 -0.02 -0.02 0.01 0.01 0.01 0.00 0.19 0.15 0.06 39 1 -0.38 -0.30 0.10 -0.00 -0.00 0.00 -0.02 -0.10 0.05 40 1 0.36 0.29 -0.10 -0.01 -0.00 0.00 -0.13 -0.08 -0.01 41 1 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.35 -0.18 -0.27 42 1 -0.01 0.00 0.00 -0.02 -0.00 0.00 -0.41 0.02 0.04 43 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.09 0.00 -0.07 44 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.04 -0.01 45 6 -0.00 0.00 0.00 -0.03 0.08 -0.04 -0.02 0.01 0.03 46 6 0.00 0.00 0.00 0.02 -0.08 0.05 0.02 0.04 0.05 47 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.00 48 6 0.00 -0.00 -0.00 -0.02 0.08 -0.04 0.04 -0.01 -0.03 49 6 0.00 -0.00 -0.00 0.01 -0.08 0.04 -0.00 0.01 -0.03 50 1 0.00 0.00 -0.00 -0.08 0.43 -0.22 0.03 -0.07 0.00 51 1 0.00 -0.00 -0.00 0.08 -0.43 0.21 0.05 -0.01 -0.03 52 1 0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 0.06 -0.06 53 1 0.00 0.00 0.00 -0.09 0.45 -0.22 0.07 -0.02 0.08 54 1 -0.00 -0.00 0.00 0.06 -0.43 0.19 -0.02 -0.01 0.04 55 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.00 56 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.13 0.02 0.18 57 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.05 58 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.01 -0.15 76 77 78 A A A Frequencies -- 1002.0917 1008.4087 1011.2147 Red. masses -- 3.9772 1.3715 1.3263 Frc consts -- 2.3531 0.8217 0.7990 IR Inten -- 10.6598 1.2907 1.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.01 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 0.09 0.14 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 4 1 -0.09 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.14 -0.09 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 6 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.09 0.14 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 8 1 -0.09 0.05 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.04 -0.16 0.05 -0.00 0.01 -0.00 0.00 -0.01 0.00 10 6 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.01 -0.01 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 12 1 0.03 -0.00 0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.01 13 1 0.01 -0.00 -0.07 -0.00 -0.00 0.02 0.00 0.00 0.00 14 7 -0.01 0.01 0.13 -0.00 0.00 -0.01 -0.00 0.00 0.01 15 6 -0.09 0.00 0.05 0.01 0.00 -0.00 -0.00 0.00 0.00 16 6 0.29 0.01 0.00 -0.04 -0.00 -0.02 -0.00 0.00 -0.01 17 6 -0.01 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.03 -0.01 0.01 -0.02 0.00 -0.03 0.00 -0.00 -0.00 19 6 0.02 -0.01 0.02 0.05 -0.00 0.07 0.00 -0.00 0.00 20 6 -0.02 0.06 -0.05 -0.06 -0.00 -0.08 -0.00 0.00 -0.00 21 6 -0.02 0.03 0.07 0.05 -0.00 0.06 0.00 0.00 0.00 22 6 -0.06 -0.05 0.04 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 23 1 -0.02 -0.08 0.08 0.16 0.01 0.22 0.00 -0.00 0.01 24 1 -0.19 0.10 -0.20 -0.28 0.01 -0.41 -0.01 0.00 -0.01 25 1 0.27 0.08 0.20 0.31 -0.02 0.47 0.01 0.00 0.01 26 1 -0.07 -0.04 -0.18 -0.29 0.01 -0.40 -0.01 -0.00 -0.01 27 1 -0.02 0.02 -0.09 0.15 0.00 0.22 0.01 0.00 0.01 28 7 -0.04 0.03 -0.05 0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 0.02 -0.01 0.07 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 30 6 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 32 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.07 0.05 -0.02 33 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.07 -0.06 0.02 34 6 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.06 0.05 -0.01 35 6 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.03 -0.02 0.01 36 1 -0.01 -0.03 -0.02 -0.01 -0.00 0.01 0.19 0.15 -0.04 37 1 -0.07 0.01 0.00 0.03 0.01 -0.01 -0.36 -0.30 0.10 38 1 0.07 0.07 0.04 -0.03 -0.03 0.00 0.44 0.34 -0.13 39 1 -0.03 -0.05 0.03 0.02 0.02 -0.01 -0.40 -0.31 0.11 40 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.22 0.17 -0.06 41 1 0.13 -0.17 -0.05 -0.02 0.03 0.01 -0.04 0.01 0.03 42 1 -0.19 -0.06 0.06 0.03 0.01 -0.01 0.04 -0.00 -0.01 43 6 -0.15 -0.02 -0.11 0.02 0.00 0.02 0.01 0.00 0.01 44 6 -0.10 -0.07 -0.02 0.02 0.01 0.00 0.01 0.01 0.00 45 6 -0.06 0.02 0.06 0.02 -0.00 -0.01 0.01 -0.00 -0.01 46 6 0.03 0.08 0.10 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 47 6 0.06 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 48 6 0.07 -0.01 -0.07 -0.01 -0.00 0.01 -0.01 -0.00 0.01 49 6 -0.01 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 0.01 50 1 0.03 -0.08 -0.04 -0.00 0.01 0.02 0.00 -0.00 0.01 51 1 0.10 -0.09 -0.04 -0.02 0.03 0.00 -0.01 0.02 -0.00 52 1 0.04 0.15 -0.10 -0.01 -0.04 0.02 -0.01 -0.02 0.01 53 1 0.10 -0.04 0.16 -0.02 0.02 -0.03 -0.01 0.01 -0.02 54 1 -0.06 0.00 0.07 0.02 -0.01 -0.01 0.01 -0.01 -0.01 55 8 0.04 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 0.30 -0.04 -0.02 -0.04 -0.00 -0.01 0.01 0.01 -0.01 57 8 -0.06 0.02 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 58 1 0.02 0.07 0.10 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 79 80 81 A A A Frequencies -- 1014.0290 1018.8862 1019.2554 Red. masses -- 1.3510 5.6968 6.1854 Frc consts -- 0.8185 3.4845 3.7860 IR Inten -- 0.2303 4.7027 0.1880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 3 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 4 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.01 -0.00 8 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 10 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.00 0.01 12 1 -0.00 0.00 -0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.01 14 7 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 -0.00 16 6 -0.01 -0.00 -0.00 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 20 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.04 -0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 0.03 -0.02 23 1 0.01 0.00 0.01 0.05 0.02 0.04 0.04 0.03 -0.00 24 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 -0.01 -0.00 -0.01 25 1 0.00 -0.00 0.01 0.00 -0.02 0.04 0.00 -0.05 0.01 26 1 -0.01 0.00 -0.01 -0.03 0.01 -0.03 -0.01 0.01 -0.01 27 1 0.01 -0.00 0.01 0.03 -0.00 0.06 -0.02 0.01 0.04 28 7 0.00 -0.00 0.01 0.02 -0.00 0.03 0.02 0.00 0.01 29 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.03 0.00 30 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 -0.01 31 6 -0.00 -0.00 0.00 -0.04 0.01 -0.07 0.16 -0.09 0.33 32 6 0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.02 -0.02 33 6 -0.00 -0.00 -0.00 0.06 -0.08 0.00 -0.25 0.30 -0.03 34 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.02 35 6 -0.00 0.00 0.00 -0.03 0.05 0.09 0.09 -0.22 -0.30 36 1 0.00 0.01 -0.00 0.00 0.09 0.08 0.12 -0.21 -0.31 37 1 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 -0.05 -0.00 38 1 0.01 0.00 -0.01 0.08 -0.07 -0.03 -0.23 0.33 -0.03 39 1 -0.01 -0.00 -0.00 -0.05 0.01 -0.01 0.02 -0.07 0.03 40 1 0.01 0.00 -0.00 0.01 0.04 -0.09 0.17 -0.06 0.34 41 1 -0.01 0.01 0.00 -0.07 0.08 0.03 -0.02 0.05 -0.03 42 1 0.01 0.00 -0.00 0.10 0.01 -0.02 -0.02 -0.01 0.02 43 6 0.01 -0.00 0.00 0.07 0.01 0.04 0.02 0.00 0.01 44 6 0.01 0.01 -0.00 0.03 0.03 0.00 0.01 0.01 0.00 45 6 0.03 -0.03 -0.00 -0.25 0.03 0.23 -0.07 0.01 0.06 46 6 -0.02 0.07 -0.05 -0.02 -0.00 -0.06 -0.01 -0.00 -0.02 47 6 -0.01 -0.10 0.04 0.34 0.09 0.09 0.09 0.02 0.02 48 6 -0.02 0.08 -0.03 -0.04 0.02 0.02 -0.01 0.01 0.00 49 6 0.01 -0.02 0.04 -0.07 -0.18 -0.29 -0.02 -0.05 -0.08 50 1 -0.03 0.26 -0.10 -0.10 -0.08 -0.36 -0.03 -0.02 -0.09 51 1 0.09 -0.44 0.25 -0.04 -0.10 0.04 -0.01 -0.03 0.01 52 1 -0.14 0.50 -0.26 0.32 0.24 0.03 0.08 0.06 0.01 53 1 0.09 -0.42 0.20 -0.05 -0.16 0.05 -0.02 -0.04 0.01 54 1 -0.01 0.21 -0.10 -0.28 0.15 0.18 -0.08 0.04 0.05 55 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 56 1 -0.01 0.00 -0.00 -0.06 0.00 -0.03 -0.03 -0.01 -0.01 57 8 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 82 83 84 A A A Frequencies -- 1020.9977 1047.4125 1048.2060 Red. masses -- 6.0236 2.2568 2.2044 Frc consts -- 3.6996 1.4587 1.4271 IR Inten -- 0.9610 14.1328 7.7763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 3 1 -0.05 -0.07 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 4 1 0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 5 1 0.08 0.05 -0.02 0.02 0.01 -0.00 0.02 0.01 -0.00 6 6 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.05 -0.07 -0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 8 1 0.04 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 9 1 -0.01 0.08 -0.02 0.00 0.01 0.00 -0.00 0.02 -0.00 10 6 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 11 1 -0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 0.00 0.02 12 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 13 1 -0.00 0.00 0.03 -0.00 0.00 0.02 -0.00 -0.00 0.02 14 7 0.02 -0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 0.03 0.04 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 17 6 0.00 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 0.01 18 6 0.29 -0.13 -0.22 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 6 -0.03 -0.03 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.06 0.36 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.05 -0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.23 -0.23 0.16 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.30 -0.18 0.17 0.01 0.00 0.01 0.00 0.01 0.01 24 1 0.06 -0.06 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 25 1 -0.10 0.37 0.06 -0.01 -0.00 0.01 -0.01 -0.00 0.01 26 1 -0.04 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 27 1 0.35 -0.09 -0.18 0.01 -0.01 0.01 0.01 -0.00 0.01 28 7 0.00 -0.01 0.00 0.02 -0.00 0.02 0.02 0.01 0.01 29 6 0.01 0.02 -0.00 0.01 -0.02 -0.01 -0.03 -0.00 -0.01 30 6 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 -0.00 -0.01 31 6 0.02 -0.00 0.03 -0.01 0.04 0.07 0.01 -0.04 -0.05 32 6 0.00 -0.01 -0.00 -0.01 -0.04 -0.14 0.00 0.04 0.13 33 6 -0.02 0.03 -0.00 0.06 -0.07 0.01 -0.05 0.06 -0.01 34 6 -0.00 -0.00 0.00 0.04 0.01 0.15 -0.02 -0.01 -0.12 35 6 0.01 -0.02 -0.03 -0.03 0.01 -0.06 0.02 -0.00 0.07 36 1 -0.00 -0.03 -0.03 -0.16 0.17 -0.21 0.15 -0.12 0.18 37 1 0.01 0.01 0.00 -0.11 0.22 0.28 0.11 -0.22 -0.24 38 1 -0.03 0.02 0.01 0.06 -0.08 0.00 -0.06 0.06 -0.04 39 1 0.02 -0.00 -0.00 -0.18 0.13 -0.31 0.14 -0.10 0.26 40 1 -0.00 -0.02 0.03 -0.14 0.23 0.18 0.15 -0.20 -0.16 41 1 0.02 0.01 -0.02 -0.01 0.03 0.00 -0.06 0.07 0.01 42 1 -0.02 0.01 -0.00 0.05 -0.04 0.01 0.04 0.01 -0.00 43 6 0.02 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.02 44 6 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 45 6 -0.01 -0.00 0.01 -0.00 -0.03 -0.06 0.00 -0.04 -0.07 46 6 -0.00 -0.01 -0.02 -0.03 0.05 0.11 -0.03 0.06 0.12 47 6 0.01 0.00 0.01 0.07 0.02 0.02 0.08 0.03 0.02 48 6 -0.01 0.01 0.01 0.06 -0.04 -0.10 0.06 -0.05 -0.12 49 6 -0.00 -0.01 -0.01 -0.04 0.01 0.05 -0.05 0.01 0.06 50 1 -0.01 0.01 -0.02 -0.27 0.01 0.10 -0.31 0.02 0.11 51 1 -0.01 -0.01 0.02 -0.10 -0.16 -0.26 -0.11 -0.18 -0.29 52 1 0.01 0.02 0.00 0.08 0.03 0.02 0.08 0.04 0.03 53 1 -0.01 -0.02 -0.01 -0.27 0.02 0.19 -0.31 0.01 0.21 54 1 -0.01 0.02 0.01 -0.16 -0.10 -0.22 -0.17 -0.11 -0.25 55 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 56 1 -0.11 0.06 0.05 -0.01 0.02 -0.01 -0.02 0.00 -0.01 57 8 0.02 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 0.02 -0.01 -0.06 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 85 86 87 A A A Frequencies -- 1050.5754 1052.8640 1068.7624 Red. masses -- 2.2514 1.3908 1.5110 Frc consts -- 1.4640 0.9083 1.0169 IR Inten -- 10.7714 0.5768 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.06 -0.00 0.03 -0.00 0.03 2 6 0.01 -0.01 -0.01 -0.02 0.05 0.09 0.05 -0.07 0.01 3 1 0.03 0.05 0.01 -0.27 -0.30 -0.10 0.10 0.23 -0.03 4 1 -0.03 0.00 0.01 0.35 0.19 -0.06 0.00 0.19 0.02 5 1 -0.04 -0.03 0.01 0.17 0.07 -0.15 -0.33 -0.23 -0.02 6 6 0.01 0.00 0.00 0.03 0.02 -0.10 0.08 0.05 -0.01 7 1 -0.02 0.03 -0.01 -0.10 0.13 0.14 -0.22 0.35 -0.05 8 1 -0.00 -0.02 0.00 -0.24 0.33 0.02 -0.10 -0.15 0.06 9 1 -0.00 -0.01 -0.00 0.14 -0.34 0.15 0.01 -0.28 0.02 10 6 -0.01 0.01 -0.00 -0.01 -0.08 0.01 -0.11 0.02 0.02 11 1 0.01 -0.01 -0.01 -0.13 0.08 -0.25 0.02 -0.07 -0.31 12 1 0.01 -0.01 0.02 0.01 0.11 -0.03 0.23 -0.01 0.38 13 1 -0.01 -0.00 -0.03 0.15 0.06 0.27 0.06 0.01 -0.28 14 7 -0.01 -0.00 0.01 0.01 0.03 0.00 -0.06 0.01 -0.05 15 6 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.01 -0.03 16 6 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.03 0.01 0.01 17 6 -0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 18 6 0.06 0.06 -0.03 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 -0.15 -0.06 0.10 -0.01 -0.00 0.00 0.01 0.00 -0.00 20 6 0.02 -0.13 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 21 6 0.16 0.02 -0.11 0.01 0.00 -0.00 0.00 -0.01 -0.00 22 6 -0.07 0.03 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -0.25 0.29 0.17 -0.01 0.01 0.01 0.01 0.00 -0.00 24 1 0.28 0.38 -0.18 0.01 0.01 -0.01 -0.01 -0.05 0.01 25 1 0.01 -0.15 -0.02 -0.00 -0.01 0.00 -0.03 0.00 0.02 26 1 -0.36 0.23 0.26 -0.01 0.01 0.01 0.01 -0.00 -0.01 27 1 0.13 0.37 -0.10 0.00 0.01 -0.00 0.00 -0.04 0.01 28 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 29 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 37 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 39 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 42 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 43 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 44 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.01 51 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 52 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 54 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 55 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 1 0.04 -0.06 -0.02 0.00 -0.00 -0.00 -0.06 0.02 0.02 57 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.03 58 1 -0.01 -0.00 0.01 0.01 0.04 -0.01 -0.07 0.00 -0.06 88 89 90 A A A Frequencies -- 1101.2787 1105.1075 1107.8344 Red. masses -- 1.6102 1.6099 1.6452 Frc consts -- 1.1506 1.1584 1.1897 IR Inten -- 20.7510 16.0698 10.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 11 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 16 6 0.01 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.02 17 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.05 0.02 -0.02 18 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.05 0.10 0.04 19 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.07 0.03 20 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.07 0.02 -0.05 21 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.04 0.04 22 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.02 -0.12 0.01 23 1 0.02 -0.04 -0.02 0.02 -0.04 -0.02 0.18 -0.41 -0.13 24 1 -0.00 0.02 0.00 -0.00 0.02 0.00 0.00 0.25 0.01 25 1 0.05 0.01 -0.03 0.05 0.01 -0.03 0.48 0.12 -0.34 26 1 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.06 -0.23 -0.05 27 1 -0.00 0.04 -0.00 0.00 0.04 -0.00 0.04 0.45 -0.02 28 7 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 29 6 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 0.01 0.02 -0.00 30 6 0.01 -0.01 0.02 0.02 0.00 0.04 -0.01 0.00 -0.00 31 6 -0.02 0.02 -0.01 -0.07 0.07 -0.04 0.01 -0.01 0.00 32 6 0.01 -0.01 -0.01 0.03 -0.05 -0.04 -0.00 0.00 0.00 33 6 0.00 0.00 0.03 0.01 0.01 0.08 -0.00 -0.00 -0.01 34 6 -0.02 0.01 -0.02 -0.05 0.04 -0.06 0.01 -0.01 0.01 35 6 0.02 -0.03 -0.01 0.06 -0.09 -0.02 -0.01 0.01 0.00 36 1 0.08 -0.09 0.05 0.28 -0.31 0.18 -0.04 0.04 -0.02 37 1 -0.05 0.07 0.01 -0.15 0.21 0.03 0.02 -0.03 -0.00 38 1 0.02 0.03 0.16 0.06 0.09 0.51 -0.01 -0.01 -0.07 39 1 0.04 -0.05 0.02 0.15 -0.17 0.07 -0.02 0.02 -0.01 40 1 -0.08 0.11 0.03 -0.25 0.36 0.11 0.03 -0.06 -0.02 41 1 -0.00 -0.03 0.02 -0.07 -0.00 0.08 0.03 0.00 -0.02 42 1 0.01 0.03 -0.02 0.09 0.08 -0.07 -0.02 -0.00 0.00 43 6 0.01 -0.02 -0.01 0.02 0.01 0.02 0.01 0.01 0.00 44 6 -0.02 0.02 0.05 0.04 0.01 -0.01 0.02 0.00 0.00 45 6 0.11 0.02 -0.02 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 46 6 -0.04 -0.04 -0.06 0.00 0.01 0.01 -0.00 -0.00 -0.00 47 6 -0.03 0.03 0.07 0.02 -0.01 -0.02 0.01 -0.00 -0.00 48 6 0.07 -0.00 -0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.00 49 6 -0.08 -0.05 -0.06 0.03 0.01 0.02 0.00 0.00 0.01 50 1 -0.45 -0.06 0.02 0.10 0.02 0.00 0.00 -0.00 0.01 51 1 0.23 0.09 0.10 -0.11 -0.05 -0.05 -0.03 -0.01 -0.01 52 1 -0.17 0.20 0.47 0.06 -0.06 -0.14 0.01 -0.01 -0.03 53 1 -0.27 -0.05 -0.01 0.04 0.00 0.01 -0.00 -0.00 0.00 54 1 0.37 0.16 0.24 -0.15 -0.07 -0.11 -0.04 -0.02 -0.03 55 8 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 56 1 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.09 0.06 0.05 57 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 58 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.05 91 92 93 A A A Frequencies -- 1147.9542 1175.7622 1178.6348 Red. masses -- 4.3689 2.7256 1.1465 Frc consts -- 3.3921 2.2200 0.9384 IR Inten -- 39.6432 41.2376 0.7388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 -0.00 4 1 0.02 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 5 1 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 8 1 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.01 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 10 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 12 1 0.02 0.00 0.04 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 13 1 0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 14 7 0.00 -0.00 -0.06 -0.01 0.00 0.02 -0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 16 6 -0.13 -0.06 -0.00 -0.05 -0.03 -0.05 -0.01 -0.01 -0.00 17 6 0.01 -0.06 -0.02 -0.00 0.05 0.04 -0.00 0.01 0.00 18 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.00 0.02 0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 20 6 0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 21 6 -0.01 0.02 0.01 0.02 0.01 -0.01 0.00 0.01 -0.00 22 6 -0.00 -0.02 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 23 1 0.01 -0.04 -0.00 0.10 -0.12 -0.05 0.03 -0.05 -0.02 24 1 0.02 0.14 -0.02 0.05 0.11 -0.03 0.03 0.09 -0.02 25 1 0.06 0.00 -0.04 -0.17 -0.03 0.12 -0.11 -0.02 0.07 26 1 -0.04 0.08 0.03 0.09 -0.16 -0.06 0.05 -0.08 -0.04 27 1 0.03 0.11 -0.02 0.02 0.00 0.02 0.01 0.02 -0.00 28 7 0.26 0.24 -0.07 0.01 -0.15 0.17 0.00 -0.01 0.02 29 6 -0.11 -0.16 0.09 0.03 0.06 -0.08 0.01 -0.00 -0.01 30 6 0.05 0.02 -0.03 -0.03 0.05 -0.04 -0.01 0.02 -0.00 31 6 -0.01 0.00 0.01 -0.03 0.03 0.01 0.00 -0.01 -0.01 32 6 -0.00 0.00 0.00 0.03 -0.04 0.00 -0.03 0.02 -0.03 33 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 0.07 34 6 -0.01 0.01 -0.00 0.00 0.00 0.01 0.03 -0.04 -0.02 35 6 -0.00 -0.02 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.01 36 1 0.11 -0.00 0.04 0.11 -0.11 0.12 -0.08 0.08 -0.08 37 1 -0.04 0.06 0.02 0.01 0.00 0.01 0.25 -0.39 -0.21 38 1 0.01 -0.00 0.05 -0.02 -0.02 -0.09 0.08 0.13 0.65 39 1 -0.04 0.04 -0.03 0.19 -0.18 0.14 -0.26 0.25 -0.24 40 1 0.01 0.10 0.03 -0.10 0.15 0.07 0.08 -0.12 -0.07 41 1 -0.25 0.31 -0.01 -0.06 0.35 -0.13 -0.01 0.02 -0.00 42 1 0.15 -0.25 0.16 0.12 -0.25 0.07 0.03 -0.02 0.00 43 6 -0.03 -0.02 -0.04 0.00 0.03 -0.02 0.00 0.00 -0.00 44 6 -0.20 -0.06 -0.05 -0.17 -0.08 -0.04 -0.02 -0.01 -0.00 45 6 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 46 6 0.04 0.03 0.05 0.03 0.03 0.05 0.00 0.00 0.00 47 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 48 6 0.07 0.00 -0.02 0.07 0.01 -0.01 0.01 0.00 -0.00 49 6 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.24 0.02 -0.09 0.13 -0.01 -0.04 0.02 -0.00 -0.00 51 1 0.20 0.08 0.09 0.23 0.11 0.13 0.02 0.01 0.01 52 1 -0.03 -0.02 -0.03 0.01 -0.05 -0.10 0.00 -0.00 -0.01 53 1 0.22 0.06 0.00 0.13 0.04 0.02 0.01 0.00 0.00 54 1 0.14 0.10 0.17 0.14 0.09 0.18 0.01 0.01 0.02 55 8 0.02 -0.01 0.05 0.03 0.05 -0.07 0.00 0.00 -0.01 56 1 -0.32 -0.10 0.03 0.29 0.23 -0.02 0.03 0.01 -0.01 57 8 0.02 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 58 1 0.03 -0.01 -0.12 -0.02 -0.01 0.03 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1179.5267 1180.8051 1197.6079 Red. masses -- 1.1887 1.1453 2.5329 Frc consts -- 0.9744 0.9409 2.1404 IR Inten -- 2.1472 0.5917 5.5063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 4 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 7 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.01 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 11 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.04 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 14 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 16 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.13 0.01 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.11 0.28 0.03 18 6 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.06 -0.00 19 6 -0.02 0.05 0.02 -0.00 0.00 0.00 -0.02 -0.10 0.02 20 6 0.05 0.01 -0.04 0.01 0.00 -0.00 -0.01 0.03 0.00 21 6 -0.02 -0.05 0.01 -0.00 -0.01 0.00 0.06 -0.07 -0.04 22 6 -0.01 0.01 0.01 -0.00 0.00 0.00 0.01 0.03 -0.00 23 1 -0.12 0.18 0.09 -0.01 0.01 0.01 0.14 -0.14 -0.11 24 1 -0.13 -0.45 0.08 -0.01 -0.05 0.01 -0.07 -0.53 0.03 25 1 0.50 0.11 -0.34 0.05 0.01 -0.04 0.15 0.07 -0.10 26 1 -0.25 0.37 0.18 -0.03 0.04 0.02 0.05 -0.22 -0.05 27 1 -0.03 -0.13 0.03 -0.00 -0.02 0.01 -0.07 -0.17 0.03 28 7 -0.00 -0.03 0.03 0.00 -0.01 0.02 0.02 0.04 -0.02 29 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.01 30 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 32 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.00 33 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 35 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 36 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.06 -0.06 0.05 37 1 0.06 -0.09 -0.05 0.01 -0.02 -0.01 -0.08 0.12 0.06 38 1 0.01 0.03 0.13 0.00 0.00 0.02 -0.00 -0.00 -0.01 39 1 -0.03 0.02 -0.03 0.01 -0.01 0.00 -0.11 0.10 -0.09 40 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.07 -0.11 -0.06 41 1 -0.01 0.06 -0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.01 42 1 0.02 -0.04 0.01 0.01 -0.03 0.01 -0.01 0.03 0.00 43 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 45 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 46 6 -0.00 0.00 0.01 0.05 0.01 -0.01 0.00 0.00 0.00 47 6 -0.00 -0.01 -0.01 -0.03 0.03 0.06 -0.00 -0.00 -0.00 48 6 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 -0.00 -0.00 49 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 50 1 0.01 -0.00 -0.00 0.16 0.01 -0.05 0.03 0.00 -0.01 51 1 0.07 0.04 0.05 -0.28 -0.20 -0.28 0.00 -0.00 -0.00 52 1 0.02 -0.03 -0.08 -0.21 0.25 0.58 0.00 -0.00 -0.01 53 1 -0.03 0.00 0.02 0.50 0.04 -0.13 0.00 0.00 0.00 54 1 0.04 0.02 0.04 -0.11 -0.06 -0.11 0.01 0.01 0.01 55 8 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 56 1 0.02 0.10 0.02 0.02 0.03 0.00 0.17 -0.50 -0.16 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.08 97 98 99 A A A Frequencies -- 1199.6526 1202.2593 1208.5063 Red. masses -- 1.1424 1.1824 1.1543 Frc consts -- 0.9686 1.0069 0.9932 IR Inten -- 4.3433 0.7199 3.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 8 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 14 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 17 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.06 -0.01 19 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.03 -0.02 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.04 0.01 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 23 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.28 0.40 0.21 24 1 -0.00 -0.00 0.00 -0.01 -0.07 0.00 -0.12 -0.39 0.08 25 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.02 26 1 0.01 -0.01 -0.01 0.02 -0.04 -0.01 0.27 -0.38 -0.19 27 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.13 0.50 -0.09 28 7 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 30 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.03 0.04 0.02 0.00 -0.00 -0.00 32 6 -0.00 -0.00 -0.00 0.03 -0.03 0.03 -0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 0.00 0.02 -0.04 -0.02 -0.00 0.00 -0.00 35 6 0.00 -0.00 0.00 -0.04 0.03 -0.03 0.00 -0.00 0.00 36 1 0.03 -0.03 0.03 -0.29 0.29 -0.27 -0.00 0.00 -0.00 37 1 -0.02 0.03 0.02 0.23 -0.36 -0.20 -0.01 0.02 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 39 1 -0.02 0.01 -0.02 0.30 -0.29 0.27 -0.02 0.02 -0.01 40 1 0.03 -0.04 -0.02 -0.25 0.38 0.21 0.00 0.00 0.00 41 1 0.01 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.01 -0.00 42 1 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.01 43 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 45 6 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 -0.05 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 47 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 6 -0.03 -0.02 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.00 49 6 0.06 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.49 0.03 -0.12 0.04 0.00 -0.01 -0.00 0.00 -0.00 51 1 -0.32 -0.22 -0.31 -0.04 -0.02 -0.03 0.02 0.01 0.02 52 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 -0.44 -0.03 0.12 -0.06 -0.01 0.01 0.03 0.00 -0.00 54 1 0.33 0.20 0.32 0.02 0.01 0.02 -0.00 -0.00 -0.00 55 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 56 1 -0.00 0.01 0.00 -0.00 -0.09 -0.02 -0.03 0.06 0.02 57 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 100 101 102 A A A Frequencies -- 1220.5476 1237.2996 1244.8631 Red. masses -- 3.2102 2.4654 2.7382 Frc consts -- 2.8177 2.2237 2.5001 IR Inten -- 9.8615 108.2778 26.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 -0.00 0.22 0.06 0.33 0.05 2 6 -0.00 0.00 -0.00 0.06 -0.01 -0.09 -0.00 -0.10 -0.01 3 1 0.00 -0.00 0.00 0.27 0.24 0.10 -0.02 0.09 -0.07 4 1 -0.00 -0.00 0.00 -0.24 -0.02 0.05 -0.15 0.07 0.05 5 1 0.00 0.00 0.00 -0.07 0.02 0.22 -0.28 -0.20 0.01 6 6 -0.00 -0.00 -0.00 0.07 0.01 -0.09 -0.04 -0.09 -0.03 7 1 0.00 -0.00 0.00 -0.13 0.17 0.19 0.16 -0.31 0.16 8 1 -0.00 0.00 -0.00 -0.26 0.09 0.06 0.07 0.14 -0.06 9 1 0.00 0.00 0.00 0.13 -0.34 0.12 0.16 -0.00 0.15 10 6 -0.00 -0.00 -0.00 0.09 0.00 -0.07 -0.02 -0.13 -0.01 11 1 -0.00 0.00 -0.00 -0.07 0.10 0.22 -0.25 0.16 -0.31 12 1 -0.00 0.00 -0.00 -0.20 -0.04 -0.35 0.03 0.30 -0.09 13 1 -0.00 0.00 -0.00 -0.20 -0.07 0.12 0.25 0.08 0.30 14 7 0.00 -0.00 -0.01 0.04 -0.01 -0.04 -0.00 -0.03 -0.01 15 6 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 16 6 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 17 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 18 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 19 6 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.03 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.00 0.00 24 1 -0.02 -0.08 0.01 0.01 0.03 -0.00 0.00 0.01 -0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 26 1 0.03 -0.05 -0.02 -0.02 0.04 0.02 -0.00 0.01 0.00 27 1 0.01 0.05 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.01 28 7 0.01 0.04 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.11 -0.13 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.25 0.26 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 -0.03 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.05 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 0.06 -0.05 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.28 -0.27 0.29 -0.00 0.01 -0.01 -0.00 0.00 0.00 37 1 0.15 -0.18 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.24 -0.28 0.10 -0.00 0.00 0.00 -0.00 0.00 -0.00 40 1 0.16 -0.28 -0.19 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.15 -0.27 0.07 -0.00 0.00 0.00 -0.00 0.01 -0.00 42 1 0.15 -0.24 0.06 -0.00 0.01 -0.00 -0.00 -0.01 0.00 43 6 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 44 6 0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 -0.08 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 51 1 0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 52 1 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 54 1 -0.04 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 -0.06 -0.08 -0.00 0.01 0.00 0.01 -0.04 0.07 0.03 57 8 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 58 1 0.01 0.00 -0.02 0.08 -0.01 -0.11 0.00 -0.04 -0.03 103 104 105 A A A Frequencies -- 1249.5015 1268.0805 1271.5805 Red. masses -- 2.4658 1.9626 1.8260 Frc consts -- 2.2682 1.8594 1.7396 IR Inten -- 3.5568 100.5573 38.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.07 0.17 0.08 -0.01 0.07 -0.08 0.01 -0.06 2 6 -0.06 0.04 -0.06 -0.02 0.01 -0.03 0.02 -0.01 0.02 3 1 0.06 -0.16 0.14 0.03 -0.05 0.05 -0.02 0.05 -0.04 4 1 -0.12 -0.30 -0.02 -0.06 -0.11 -0.00 0.05 0.10 0.00 5 1 0.16 0.16 0.12 0.03 0.04 0.05 -0.03 -0.04 -0.04 6 6 -0.07 0.01 -0.06 -0.02 -0.00 -0.03 0.02 0.00 0.02 7 1 0.05 -0.12 0.13 0.02 -0.05 0.06 -0.02 0.04 -0.05 8 1 -0.02 0.30 -0.06 -0.01 0.12 -0.02 0.00 -0.11 0.02 9 1 0.10 0.13 0.10 0.05 0.04 0.05 -0.04 -0.04 -0.04 10 6 -0.06 0.03 -0.03 -0.02 0.00 -0.02 0.02 -0.00 0.01 11 1 0.04 -0.06 -0.15 0.00 -0.01 -0.07 -0.00 0.01 0.07 12 1 -0.00 -0.04 0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.00 13 1 -0.01 -0.00 -0.23 0.00 -0.00 -0.07 -0.01 -0.00 0.07 14 7 -0.06 0.01 -0.08 -0.03 0.01 0.03 0.03 -0.01 -0.02 15 6 -0.05 0.03 0.06 0.02 -0.03 -0.05 -0.01 0.04 0.04 16 6 0.06 -0.07 -0.04 -0.06 0.08 0.02 0.05 -0.11 -0.04 17 6 0.03 0.06 -0.01 -0.05 -0.05 0.02 0.07 0.07 -0.02 18 6 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.03 -0.03 0.01 19 6 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.03 0.01 0.02 20 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.01 21 6 0.01 -0.02 -0.00 -0.00 0.03 0.00 -0.00 -0.03 0.00 22 6 -0.02 0.02 0.01 0.03 -0.03 -0.02 -0.03 0.02 0.02 23 1 -0.02 0.03 0.02 0.03 -0.04 -0.03 -0.03 0.04 0.03 24 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.03 0.06 -0.01 25 1 -0.05 -0.01 0.03 0.05 0.01 -0.04 -0.06 -0.01 0.04 26 1 0.03 -0.06 -0.02 -0.04 0.08 0.03 0.05 -0.10 -0.03 27 1 -0.04 -0.14 0.04 0.04 0.12 -0.03 -0.06 -0.20 0.06 28 7 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 29 6 0.00 0.01 -0.00 -0.00 -0.02 -0.03 -0.00 -0.02 -0.02 30 6 0.00 -0.01 -0.01 -0.01 0.02 0.09 -0.01 0.01 0.08 31 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.02 32 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.01 0.01 -0.02 33 6 0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 0.01 0.02 34 6 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.02 -0.01 35 6 0.00 -0.00 0.00 -0.02 0.01 -0.04 -0.02 0.01 -0.03 36 1 0.00 -0.00 0.01 -0.07 0.05 -0.08 -0.07 0.05 -0.07 37 1 0.00 -0.00 -0.00 -0.05 0.07 0.04 -0.04 0.06 0.03 38 1 0.00 0.00 0.01 -0.01 -0.01 -0.06 -0.01 -0.01 -0.05 39 1 -0.01 0.01 -0.01 0.07 -0.08 0.05 0.05 -0.06 0.04 40 1 -0.01 0.01 0.01 0.06 -0.11 -0.07 0.05 -0.09 -0.06 41 1 -0.01 0.04 -0.01 0.05 -0.39 0.21 0.04 -0.32 0.18 42 1 -0.01 -0.05 0.02 0.01 0.50 -0.25 -0.00 0.40 -0.20 43 6 -0.01 0.01 -0.01 0.09 0.01 0.08 0.06 0.01 0.04 44 6 0.01 0.00 0.00 -0.11 -0.02 -0.01 -0.07 -0.01 0.00 45 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 46 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 0.02 0.01 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 0.00 0.00 0.03 -0.00 -0.02 0.02 -0.00 -0.01 49 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.01 -0.00 0.01 0.12 0.02 -0.05 0.08 0.01 -0.03 51 1 -0.01 -0.00 -0.00 0.11 0.05 0.05 0.07 0.03 0.04 52 1 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 53 1 -0.01 -0.00 -0.00 0.09 0.02 0.01 0.05 0.01 0.00 54 1 -0.01 -0.01 -0.01 0.04 0.03 0.04 0.02 0.01 0.02 55 8 -0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 56 1 -0.20 0.26 0.12 0.25 -0.30 -0.17 -0.31 0.49 0.23 57 8 0.05 -0.01 0.04 0.01 0.00 0.01 -0.01 -0.00 -0.01 58 1 0.12 -0.04 -0.48 -0.05 0.01 0.06 0.05 -0.02 -0.06 106 107 108 A A A Frequencies -- 1315.0208 1318.6014 1328.6485 Red. masses -- 4.9965 3.5170 3.6927 Frc consts -- 5.0907 3.6029 3.8407 IR Inten -- 11.1389 33.3875 102.9563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.09 0.03 -0.08 0.02 -0.01 0.01 2 6 0.00 -0.00 0.00 0.02 -0.01 0.03 -0.00 0.00 -0.00 3 1 -0.00 0.01 -0.00 -0.05 0.05 -0.07 0.00 -0.01 0.01 4 1 0.00 0.01 0.00 0.05 0.11 0.01 -0.01 -0.02 -0.00 5 1 -0.00 -0.00 -0.00 -0.01 -0.04 -0.06 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 0.02 -0.00 -0.06 -0.01 0.00 0.01 8 1 0.00 -0.01 0.00 0.02 -0.12 0.02 -0.00 0.02 -0.00 9 1 -0.00 -0.01 -0.00 -0.06 -0.04 -0.05 0.01 0.01 0.00 10 6 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 11 1 -0.00 0.00 0.01 -0.01 0.01 0.06 0.00 -0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.01 0.02 0.01 0.06 -0.00 -0.00 -0.02 14 7 0.00 -0.00 -0.01 0.01 -0.01 -0.13 -0.01 0.00 0.02 15 6 -0.01 0.00 0.02 -0.17 0.03 0.21 0.02 -0.01 -0.04 16 6 0.02 0.02 -0.00 0.06 0.03 -0.06 -0.04 -0.03 0.01 17 6 -0.01 -0.01 0.00 -0.12 -0.05 0.08 0.01 0.00 0.01 18 6 0.00 0.01 -0.00 0.04 0.09 -0.02 -0.00 -0.01 -0.00 19 6 0.01 -0.00 -0.00 0.07 -0.07 -0.05 -0.00 0.01 0.00 20 6 -0.01 -0.00 0.00 -0.08 -0.02 0.06 0.01 0.00 -0.01 21 6 0.00 0.01 -0.00 0.03 0.11 -0.02 -0.00 -0.01 -0.00 22 6 0.01 -0.01 -0.00 0.06 -0.08 -0.05 -0.01 0.01 0.01 23 1 -0.00 0.00 -0.00 -0.02 0.04 0.01 0.02 -0.03 -0.01 24 1 -0.00 -0.01 0.00 -0.05 -0.16 0.03 -0.00 -0.02 0.00 25 1 0.01 0.00 -0.01 0.10 0.02 -0.07 -0.02 -0.01 0.01 26 1 -0.01 0.01 0.01 -0.09 0.16 0.07 0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.02 0.03 -0.01 0.02 0.05 -0.01 28 7 -0.03 -0.01 -0.02 -0.01 -0.01 0.02 0.04 -0.00 0.04 29 6 0.00 0.03 0.01 -0.00 -0.00 -0.02 -0.00 -0.04 -0.02 30 6 -0.01 -0.02 -0.09 0.01 0.01 0.04 0.05 0.05 0.20 31 6 -0.02 0.04 0.03 0.01 -0.02 -0.01 0.08 -0.12 -0.07 32 6 0.03 -0.03 0.04 -0.02 0.02 -0.02 -0.10 0.10 -0.09 33 6 -0.01 -0.01 -0.05 0.00 0.01 0.03 0.02 0.03 0.15 34 6 -0.03 0.04 0.03 0.01 -0.02 -0.02 0.07 -0.12 -0.08 35 6 0.03 -0.02 0.03 -0.01 0.01 -0.02 -0.09 0.08 -0.09 36 1 0.02 -0.02 0.03 -0.01 0.01 -0.01 0.04 -0.02 0.02 37 1 0.06 -0.09 -0.04 -0.03 0.05 0.02 -0.14 0.22 0.10 38 1 0.01 0.01 0.06 -0.00 -0.00 -0.03 -0.03 -0.03 -0.18 39 1 -0.07 0.07 -0.06 0.03 -0.03 0.03 0.16 -0.14 0.13 40 1 -0.02 0.04 0.03 0.00 -0.01 -0.01 -0.03 0.06 0.03 41 1 0.05 -0.06 -0.01 -0.02 0.00 0.03 -0.19 0.53 -0.13 42 1 -0.04 -0.10 0.06 0.01 0.04 -0.03 0.08 -0.16 0.05 43 6 0.05 -0.03 0.01 -0.00 0.02 -0.02 -0.12 -0.02 -0.11 44 6 -0.14 0.11 0.31 0.00 -0.00 -0.00 0.06 0.04 0.09 45 6 -0.11 -0.10 -0.14 0.00 0.00 0.00 -0.02 -0.02 -0.02 46 6 0.21 0.01 -0.06 -0.00 -0.00 -0.00 0.05 -0.01 -0.04 47 6 -0.06 0.07 0.16 0.00 -0.00 -0.00 -0.02 0.02 0.05 48 6 -0.12 -0.10 -0.15 0.00 0.00 0.00 -0.06 -0.03 -0.03 49 6 0.18 -0.00 -0.07 -0.00 0.00 0.00 0.08 0.01 -0.02 50 1 0.22 0.01 -0.10 -0.02 -0.00 0.01 -0.11 -0.02 0.04 51 1 0.33 0.20 0.27 -0.01 -0.00 -0.00 -0.01 0.01 0.02 52 1 0.07 -0.09 -0.20 -0.00 0.00 0.00 0.02 -0.02 -0.05 53 1 -0.40 -0.05 0.10 0.00 -0.00 -0.00 -0.18 -0.03 0.02 54 1 -0.11 -0.08 -0.15 0.00 -0.00 0.00 -0.03 -0.03 -0.04 55 8 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.00 0.01 56 1 -0.13 -0.10 -0.02 0.21 -0.13 -0.13 0.28 0.22 0.04 57 8 0.00 -0.00 0.00 0.10 -0.02 0.04 -0.01 0.00 -0.00 58 1 0.02 -0.01 -0.05 0.28 -0.08 -0.68 -0.04 0.02 0.11 109 110 111 A A A Frequencies -- 1331.5057 1351.5699 1358.1314 Red. masses -- 2.5155 1.6725 1.4273 Frc consts -- 2.6276 1.8001 1.5511 IR Inten -- 13.2415 172.8124 21.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.02 0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 4 1 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 8 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 12 1 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 14 7 -0.00 0.00 0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.08 -0.01 -0.09 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.03 -0.07 -0.01 -0.07 -0.04 0.00 -0.02 -0.01 0.00 17 6 -0.11 -0.03 0.11 0.01 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.04 0.11 -0.02 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 19 6 0.07 -0.09 -0.05 -0.01 0.01 0.00 -0.00 0.00 0.00 20 6 -0.10 -0.02 0.07 0.02 0.00 -0.01 0.01 0.00 -0.00 21 6 0.04 0.12 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 22 6 0.06 -0.09 -0.05 -0.01 0.02 0.01 -0.00 0.01 0.00 23 1 -0.03 0.04 0.03 0.05 -0.05 -0.02 0.02 -0.03 -0.01 24 1 -0.04 -0.18 0.04 -0.00 -0.02 0.00 -0.00 -0.02 0.00 25 1 0.11 0.03 -0.08 -0.03 -0.01 0.02 -0.02 -0.00 0.01 26 1 -0.10 0.16 0.07 -0.00 0.01 0.00 -0.01 0.01 0.00 27 1 0.01 -0.03 0.01 0.03 0.09 -0.01 0.02 0.05 -0.01 28 7 0.01 0.03 -0.01 0.06 0.03 0.03 0.01 0.01 0.00 29 6 -0.01 -0.00 0.00 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 30 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 31 6 -0.01 0.01 0.00 -0.04 0.06 0.02 -0.00 0.01 0.00 32 6 0.01 -0.01 0.01 0.03 -0.03 0.02 0.00 -0.00 0.00 33 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.08 -0.00 -0.00 -0.01 34 6 -0.01 0.01 0.01 -0.02 0.03 0.01 -0.00 0.00 -0.00 35 6 0.01 -0.01 0.01 0.05 -0.06 0.03 0.01 -0.01 0.00 36 1 -0.02 0.01 -0.02 -0.19 0.17 -0.19 -0.03 0.02 -0.03 37 1 0.00 -0.01 -0.00 -0.05 0.07 0.03 -0.01 0.02 0.01 38 1 0.00 0.00 0.02 0.02 0.03 0.17 0.00 0.00 0.02 39 1 -0.01 0.01 -0.01 0.05 -0.06 0.04 0.01 -0.01 0.01 40 1 0.02 -0.02 -0.02 0.15 -0.24 -0.15 0.02 -0.03 -0.02 41 1 0.01 -0.06 0.03 -0.01 -0.16 0.11 0.00 -0.05 0.03 42 1 -0.01 0.02 -0.00 0.01 0.22 -0.11 0.02 -0.00 0.00 43 6 -0.02 -0.01 -0.01 -0.08 0.00 -0.08 -0.02 -0.01 -0.03 44 6 0.01 0.01 0.00 0.05 0.01 0.00 -0.01 0.03 0.07 45 6 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.09 0.04 0.05 46 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 47 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.03 -0.03 -0.08 48 6 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.02 0.00 0.00 49 6 0.00 0.00 -0.00 0.04 0.01 -0.01 -0.09 -0.02 -0.00 50 1 -0.02 -0.00 0.00 -0.21 -0.01 0.06 0.54 0.01 -0.16 51 1 -0.01 -0.00 -0.01 -0.08 -0.04 -0.04 0.18 0.11 0.15 52 1 -0.00 0.00 0.00 0.02 -0.03 -0.06 -0.10 0.11 0.26 53 1 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.30 -0.04 0.06 54 1 -0.01 -0.01 -0.01 0.06 0.04 0.06 -0.36 -0.26 -0.38 55 8 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 56 1 -0.29 0.68 0.31 0.63 0.32 -0.00 0.18 0.10 0.00 57 8 -0.06 0.01 -0.03 0.02 -0.00 0.01 0.01 -0.00 0.00 58 1 -0.12 0.03 0.30 0.02 -0.00 -0.04 0.00 -0.00 -0.01 112 113 114 A A A Frequencies -- 1366.6110 1369.4951 1392.2474 Red. masses -- 1.3010 1.3456 1.2343 Frc consts -- 1.4315 1.4869 1.4097 IR Inten -- 15.6052 22.5091 17.1462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.08 -0.01 3 1 0.00 0.00 0.01 -0.00 0.00 -0.00 0.23 0.39 0.19 4 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.29 0.34 -0.17 5 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.42 0.16 0.08 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.01 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.21 0.19 -0.06 8 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.07 0.29 0.06 9 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.28 -0.14 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 11 1 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.08 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 0.04 0.06 13 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.06 14 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 0.02 0.02 0.01 0.06 0.00 -0.02 -0.00 0.00 -0.00 17 6 0.02 0.01 -0.03 -0.06 -0.01 0.04 -0.00 -0.00 0.00 18 6 0.00 0.04 -0.00 -0.00 -0.07 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 20 6 -0.03 -0.01 0.02 0.06 0.01 -0.04 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 22 6 0.01 -0.03 -0.01 -0.03 0.07 0.02 -0.00 0.00 0.00 23 1 -0.14 0.18 0.09 0.27 -0.36 -0.20 0.00 -0.00 -0.00 24 1 0.03 0.13 -0.02 -0.07 -0.28 0.04 -0.00 -0.00 0.00 25 1 0.10 0.03 -0.07 -0.22 -0.05 0.15 0.00 -0.00 -0.00 26 1 0.06 -0.10 -0.05 -0.14 0.21 0.10 0.00 -0.00 -0.00 27 1 -0.08 -0.25 0.05 0.15 0.48 -0.10 0.00 0.00 0.00 28 7 -0.03 -0.02 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.00 29 6 0.03 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.03 0.06 0.01 0.01 0.03 0.00 -0.00 0.00 31 6 -0.03 0.04 0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 32 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 33 6 -0.01 -0.01 -0.05 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 34 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 35 6 0.03 -0.04 0.02 0.01 -0.02 0.01 0.00 -0.00 0.00 36 1 -0.22 0.23 -0.23 -0.11 0.11 -0.11 -0.00 0.00 -0.00 37 1 -0.11 0.17 0.08 -0.06 0.09 0.04 -0.00 0.00 0.00 38 1 0.03 0.04 0.20 0.01 0.02 0.10 0.00 0.00 0.00 39 1 0.15 -0.15 0.12 0.08 -0.07 0.06 0.00 -0.00 0.00 40 1 0.19 -0.29 -0.18 0.09 -0.14 -0.08 0.00 -0.00 -0.00 41 1 -0.11 0.45 -0.17 -0.04 0.17 -0.05 0.00 -0.01 0.01 42 1 -0.04 0.03 -0.03 -0.01 -0.05 0.02 0.00 -0.01 0.01 43 6 0.01 -0.01 0.02 0.02 0.00 0.02 -0.00 0.00 -0.00 44 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 0.05 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 51 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 53 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 54 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.00 0.00 55 8 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 56 1 -0.21 -0.21 -0.03 -0.30 -0.01 0.04 0.00 -0.00 -0.00 57 8 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 58 1 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 115 116 117 A A A Frequencies -- 1396.2308 1397.2362 1421.9501 Red. masses -- 1.2814 1.2328 1.2333 Frc consts -- 1.4718 1.4180 1.4692 IR Inten -- 28.2388 22.9314 16.1533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.03 0.01 0.05 0.04 0.00 3 1 -0.01 -0.01 -0.01 -0.11 -0.12 -0.10 -0.12 -0.22 -0.10 4 1 -0.01 -0.01 0.01 -0.13 -0.12 0.08 -0.17 -0.17 0.09 5 1 -0.01 -0.01 -0.01 -0.15 -0.07 -0.05 -0.23 -0.08 -0.02 6 6 0.01 -0.01 0.00 0.04 -0.08 0.02 0.03 -0.06 0.01 7 1 -0.04 0.04 -0.02 -0.26 0.24 -0.11 -0.20 0.18 -0.03 8 1 -0.02 0.06 0.02 -0.12 0.36 0.09 -0.09 0.26 0.07 9 1 -0.01 0.06 -0.04 -0.07 0.32 -0.22 -0.02 0.26 -0.14 10 6 0.00 -0.00 0.01 0.04 -0.00 0.08 -0.04 -0.00 -0.10 11 1 -0.01 0.02 -0.04 -0.04 0.12 -0.35 0.01 -0.10 0.41 12 1 -0.03 0.01 -0.03 -0.26 0.04 -0.26 0.32 -0.03 0.30 13 1 -0.01 -0.02 -0.04 -0.09 -0.14 -0.32 0.07 0.15 0.37 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 16 6 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.03 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.02 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.01 0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 28 7 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.05 -0.11 0.05 -0.01 0.01 -0.01 -0.00 0.00 -0.00 30 6 -0.00 0.02 -0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 32 6 0.03 -0.03 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 -0.02 0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 0.12 -0.11 0.09 -0.02 0.02 -0.01 -0.00 0.00 -0.00 37 1 0.11 -0.16 -0.08 -0.01 0.02 0.01 -0.00 0.00 0.00 38 1 -0.02 -0.03 -0.15 0.00 0.00 0.02 0.00 0.00 0.00 39 1 -0.11 0.10 -0.10 0.02 -0.01 0.01 0.00 -0.00 0.00 40 1 -0.07 0.12 0.06 0.01 -0.02 -0.01 0.00 -0.00 -0.00 41 1 -0.08 0.47 -0.22 0.01 -0.06 0.03 0.00 -0.01 0.00 42 1 -0.20 0.61 -0.29 0.03 -0.09 0.04 0.00 -0.01 0.00 43 6 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 44 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 47 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 48 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 51 1 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 1 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 0.11 0.08 0.02 -0.03 -0.01 0.00 0.00 -0.00 -0.00 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 58 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.03 118 119 120 A A A Frequencies -- 1461.6085 1472.0410 1477.7914 Red. masses -- 2.0448 1.0466 2.1198 Frc consts -- 2.5737 1.3362 2.7276 IR Inten -- 216.1849 0.4818 17.0237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.00 3 1 0.01 -0.02 0.02 -0.16 0.29 -0.27 -0.01 0.00 -0.01 4 1 0.02 -0.01 -0.01 -0.18 -0.08 0.10 -0.01 0.00 0.00 5 1 -0.02 -0.00 0.01 0.23 0.01 -0.28 0.01 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 -0.22 0.16 0.32 0.00 -0.00 -0.00 8 1 0.01 -0.00 -0.01 0.15 -0.21 -0.10 -0.00 0.00 0.00 9 1 0.02 0.02 0.01 0.32 0.28 0.25 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 0.10 -0.06 -0.15 0.01 -0.01 0.00 12 1 0.00 -0.00 0.00 -0.06 -0.27 0.02 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.09 0.01 0.16 0.01 0.00 0.00 14 7 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.03 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 24 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 25 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.03 -0.01 0.02 26 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 28 7 0.11 -0.03 0.17 -0.00 0.00 -0.00 -0.01 0.00 -0.02 29 6 0.00 0.00 -0.06 -0.00 -0.00 0.00 -0.01 0.00 0.01 30 6 0.01 0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.01 31 6 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 32 6 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 33 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 34 6 -0.03 0.04 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 35 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 36 1 0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 37 1 0.06 -0.10 -0.07 0.00 -0.00 -0.00 -0.01 0.02 0.02 38 1 -0.02 -0.03 -0.16 -0.00 -0.00 -0.00 0.01 0.01 0.05 39 1 -0.08 0.07 -0.09 -0.00 0.00 -0.00 0.02 -0.02 0.02 40 1 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 41 1 -0.13 -0.14 0.41 0.00 0.00 -0.00 0.05 -0.02 -0.10 42 1 -0.23 0.17 -0.16 0.00 -0.00 0.00 0.08 0.01 0.02 43 6 -0.13 -0.02 -0.08 0.00 -0.00 0.00 0.03 0.03 0.02 44 6 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.04 -0.05 -0.13 45 6 0.00 0.01 0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.03 46 6 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.13 0.04 0.03 47 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.04 -0.04 -0.10 48 6 -0.03 -0.00 0.01 0.00 0.00 0.00 -0.13 -0.05 -0.04 49 6 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.04 0.07 50 1 -0.10 -0.01 0.04 0.00 -0.00 -0.00 -0.11 0.05 0.12 51 1 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.24 0.22 0.33 52 1 -0.04 0.04 0.09 0.00 -0.00 -0.00 -0.20 0.24 0.55 53 1 -0.15 -0.01 0.04 0.00 0.00 -0.00 -0.38 0.01 0.18 54 1 -0.06 -0.03 -0.03 0.00 0.00 -0.00 0.04 0.09 0.18 55 8 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 56 1 -0.56 -0.39 -0.06 0.00 0.00 -0.00 0.05 0.03 0.00 57 8 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 58 1 -0.02 0.01 0.04 -0.00 -0.00 0.01 0.00 -0.00 -0.01 121 122 123 A A A Frequencies -- 1482.1010 1484.2489 1485.8079 Red. masses -- 2.1240 1.0482 1.0465 Frc consts -- 2.7489 1.3605 1.3611 IR Inten -- 16.7005 5.6183 0.9513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.02 3 1 -0.01 0.04 -0.03 -0.14 -0.02 -0.18 0.06 0.12 0.06 4 1 -0.02 -0.02 0.01 -0.24 0.24 0.09 0.14 -0.26 -0.04 5 1 0.02 -0.00 -0.04 0.12 0.08 0.19 -0.02 -0.07 -0.28 6 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.03 7 1 0.02 -0.02 -0.01 0.09 -0.09 0.07 -0.01 -0.02 0.41 8 1 -0.03 0.01 0.02 -0.23 -0.02 0.09 -0.30 -0.26 0.10 9 1 -0.03 -0.02 -0.03 -0.14 -0.02 -0.16 0.00 0.20 -0.09 10 6 -0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.01 -0.03 0.01 11 1 -0.01 -0.00 0.03 0.37 -0.40 -0.04 -0.06 -0.00 0.26 12 1 0.01 0.04 -0.01 -0.23 -0.07 -0.19 0.03 0.44 -0.08 13 1 0.02 0.00 -0.02 0.43 0.22 0.03 0.25 0.03 -0.29 14 7 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 15 6 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.12 -0.02 0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.06 -0.08 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.02 0.14 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.10 -0.02 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 -0.14 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.03 0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.15 -0.06 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.18 0.37 -0.12 -0.00 -0.00 0.00 -0.01 -0.01 0.00 25 1 0.51 0.12 -0.35 -0.01 -0.00 0.01 -0.02 -0.00 0.01 26 1 0.27 -0.26 -0.20 -0.01 0.01 0.00 -0.01 0.01 0.01 27 1 0.14 0.17 -0.09 -0.00 -0.00 0.00 -0.00 -0.01 0.00 28 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 37 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 38 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 39 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 40 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.03 0.04 0.06 -0.01 0.01 0.03 0.00 0.00 -0.01 42 1 -0.09 -0.04 -0.00 -0.03 -0.02 -0.00 0.01 -0.01 0.00 43 6 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 44 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 45 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 47 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 50 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 51 1 0.02 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 1 -0.01 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 1 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 55 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 56 1 -0.03 0.12 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 57 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 1 0.02 -0.01 -0.04 0.02 -0.00 -0.03 0.00 -0.01 -0.00 124 125 126 A A A Frequencies -- 1488.7558 1489.7933 1490.8321 Red. masses -- 1.1292 1.8783 1.1691 Frc consts -- 1.4745 2.4563 1.5310 IR Inten -- 27.8011 18.3606 19.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.03 0.01 -0.00 0.02 0.01 -0.00 0.01 2 6 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.00 0.01 3 1 -0.16 0.35 -0.28 -0.08 0.17 -0.14 -0.04 0.08 -0.07 4 1 -0.20 -0.14 0.11 -0.10 -0.07 0.05 -0.06 -0.03 0.03 5 1 0.27 0.01 -0.35 0.14 0.01 -0.17 0.07 0.01 -0.08 6 6 0.01 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.18 -0.14 -0.23 0.09 -0.07 -0.09 0.05 -0.04 -0.06 8 1 -0.13 0.17 0.08 -0.09 0.07 0.05 -0.05 0.04 0.03 9 1 -0.24 -0.23 -0.19 -0.12 -0.10 -0.10 -0.07 -0.06 -0.06 10 6 0.01 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 11 1 -0.13 0.13 0.05 -0.03 0.03 0.03 -0.01 0.01 0.00 12 1 0.10 0.04 0.07 0.03 0.03 0.02 0.01 -0.00 0.01 13 1 -0.14 -0.06 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 14 7 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.00 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 17 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 18 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 20 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 21 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 23 1 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 24 1 -0.01 -0.03 0.01 0.01 0.02 -0.00 0.01 0.02 -0.01 25 1 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.03 0.01 -0.02 26 1 -0.02 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 27 1 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 28 7 -0.01 0.00 -0.02 0.03 -0.01 0.05 0.01 -0.01 0.04 29 6 0.02 0.00 -0.01 -0.00 -0.01 0.02 -0.07 0.00 0.02 30 6 0.00 0.01 0.03 -0.01 -0.03 -0.13 0.01 -0.00 0.03 31 6 -0.01 0.01 -0.01 0.05 -0.05 0.05 -0.01 0.02 -0.00 32 6 0.02 -0.02 0.00 -0.06 0.08 0.01 0.01 -0.01 -0.01 33 6 0.00 0.01 0.03 -0.02 -0.02 -0.11 0.01 -0.00 0.02 34 6 -0.02 0.02 -0.01 0.07 -0.09 0.02 -0.02 0.02 0.00 35 6 0.01 -0.02 -0.01 -0.04 0.07 0.03 0.00 -0.01 -0.02 36 1 -0.03 0.02 -0.04 0.10 -0.06 0.17 0.01 0.00 -0.02 37 1 0.03 -0.05 -0.05 -0.12 0.23 0.21 0.05 -0.08 -0.05 38 1 -0.02 -0.02 -0.12 0.06 0.10 0.51 -0.01 -0.03 -0.11 39 1 -0.05 0.04 -0.06 0.17 -0.14 0.23 -0.01 0.00 -0.03 40 1 0.01 -0.02 -0.03 -0.05 0.11 0.15 0.03 -0.06 -0.05 41 1 -0.07 0.06 0.15 0.05 -0.10 -0.03 0.23 -0.16 -0.57 42 1 -0.14 -0.13 0.02 -0.04 0.30 -0.12 0.65 0.20 0.05 43 6 0.02 0.01 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 -0.01 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 45 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.00 0.01 46 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 47 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 48 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 49 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 50 1 0.01 0.00 -0.00 -0.04 -0.01 0.00 -0.03 0.00 -0.00 51 1 0.01 0.01 0.01 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 52 1 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 53 1 0.01 0.00 0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 54 1 0.01 0.01 0.01 -0.03 -0.02 -0.03 -0.02 -0.01 -0.02 55 8 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 56 1 0.03 0.03 0.01 -0.14 -0.08 -0.01 -0.13 -0.07 -0.00 57 8 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 0.03 -0.01 -0.07 0.00 -0.00 -0.01 0.00 0.00 -0.01 127 128 129 A A A Frequencies -- 1498.2879 1513.0219 1527.8593 Red. masses -- 1.0530 1.0585 2.1956 Frc consts -- 1.3927 1.4276 3.0197 IR Inten -- 8.5119 25.8093 6.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.04 -0.01 -0.03 -0.00 0.00 -0.00 2 6 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 -0.00 3 1 -0.17 -0.03 -0.21 -0.13 -0.16 -0.12 0.00 -0.00 0.01 4 1 -0.27 0.24 0.11 -0.20 0.34 0.06 0.01 -0.00 -0.00 5 1 0.15 0.09 0.18 0.09 0.11 0.34 -0.01 -0.00 0.00 6 6 -0.03 -0.00 0.00 0.02 0.01 -0.02 0.00 -0.00 -0.00 7 1 -0.12 0.12 -0.16 0.06 -0.08 0.35 -0.00 0.00 0.00 8 1 0.34 0.06 -0.14 -0.32 -0.22 0.11 0.00 -0.00 -0.00 9 1 0.18 -0.03 0.23 -0.07 0.17 -0.15 0.00 0.00 0.00 10 6 -0.01 -0.03 0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.13 0.08 0.29 -0.23 0.26 -0.04 0.00 -0.00 -0.00 12 1 0.08 0.45 -0.04 0.15 -0.03 0.15 -0.00 -0.00 -0.00 13 1 0.16 -0.02 -0.30 -0.32 -0.15 0.00 0.00 0.00 0.00 14 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 15 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 28 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 29 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 34 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 40 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.03 0.01 42 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 0.02 43 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 0.03 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 -0.04 -0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.10 46 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.14 -0.00 -0.07 47 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.03 -0.02 48 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 0.07 0.11 49 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 -0.02 -0.07 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.46 -0.05 0.06 51 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.34 -0.20 -0.26 52 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.03 -0.02 53 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.48 -0.06 0.09 54 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.33 -0.18 -0.23 55 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 56 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.05 0.04 0.01 57 8 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 58 1 0.01 -0.01 -0.02 -0.02 0.00 0.03 0.01 -0.00 -0.02 130 131 132 A A A Frequencies -- 1531.5449 1531.6693 1579.3238 Red. masses -- 2.1080 2.1159 1.9015 Frc consts -- 2.9133 2.9247 2.7944 IR Inten -- 4.2565 29.4752 613.4918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.05 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 3 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.05 -0.04 4 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 -0.03 0.02 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.02 -0.03 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 7 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 -0.03 8 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.02 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.00 -0.07 14 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.02 -0.17 15 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.03 0.14 16 6 0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 17 6 -0.02 0.09 0.01 -0.01 0.08 0.01 -0.00 0.00 0.00 18 6 -0.05 -0.06 0.03 -0.04 -0.06 0.03 0.00 -0.01 -0.00 19 6 0.07 -0.06 -0.05 0.06 -0.06 -0.04 -0.00 0.01 0.00 20 6 -0.00 0.08 0.00 -0.00 0.07 0.00 0.00 -0.00 -0.00 21 6 -0.05 -0.09 0.04 -0.05 -0.09 0.03 -0.00 0.01 0.00 22 6 0.07 -0.04 -0.05 0.06 -0.03 -0.04 0.00 -0.01 -0.00 23 1 -0.15 0.30 0.11 -0.14 0.27 0.10 -0.00 0.00 -0.00 24 1 0.06 0.34 -0.04 0.06 0.31 -0.03 -0.00 -0.01 0.00 25 1 -0.03 0.08 0.02 -0.03 0.08 0.02 -0.00 -0.01 0.00 26 1 -0.17 0.28 0.12 -0.15 0.26 0.11 0.01 -0.01 -0.01 27 1 0.05 0.33 -0.03 0.05 0.30 -0.03 0.01 0.01 -0.00 28 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 29 6 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 30 6 0.06 -0.07 0.00 -0.06 0.07 -0.00 0.00 -0.00 -0.00 31 6 -0.02 0.04 0.06 0.02 -0.05 -0.07 -0.00 0.00 0.00 32 6 -0.06 0.05 -0.08 0.06 -0.05 0.08 -0.00 -0.00 -0.00 33 6 0.04 -0.05 0.01 -0.05 0.06 -0.00 0.00 0.00 0.01 34 6 -0.04 0.07 0.06 0.04 -0.08 -0.07 -0.00 -0.00 -0.00 35 6 -0.03 0.02 -0.06 0.04 -0.03 0.07 0.00 -0.00 0.00 36 1 0.18 -0.19 0.12 -0.20 0.21 -0.14 -0.00 0.00 -0.00 37 1 0.16 -0.24 -0.11 -0.18 0.27 0.12 -0.00 -0.00 -0.00 38 1 0.05 -0.06 0.00 -0.06 0.07 -0.01 -0.00 -0.00 -0.01 39 1 0.20 -0.20 0.15 -0.23 0.23 -0.17 0.00 -0.01 -0.00 40 1 0.17 -0.24 -0.09 -0.18 0.26 0.09 0.00 -0.01 -0.00 41 1 -0.04 0.04 0.06 0.04 -0.03 -0.06 -0.01 -0.01 0.04 42 1 -0.09 -0.02 -0.00 0.09 -0.01 0.01 -0.02 -0.05 0.01 43 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.06 0.07 44 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 45 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 48 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 49 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 50 1 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 51 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 52 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 53 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 54 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.04 -0.04 56 1 0.02 -0.01 -0.00 -0.02 -0.03 -0.00 0.14 0.02 -0.03 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 58 1 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.42 0.10 0.82 133 134 135 A A A Frequencies -- 1609.7863 1619.5046 1621.2780 Red. masses -- 5.2645 5.2784 5.3594 Frc consts -- 8.0379 8.1567 8.3001 IR Inten -- 95.8951 7.8546 14.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 2 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.00 0.01 4 1 -0.03 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 5 1 0.03 0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.02 0.02 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 9 1 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 10 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 14 7 0.01 -0.00 -0.07 -0.00 0.00 0.01 -0.00 0.00 0.02 15 6 0.03 -0.00 0.07 0.00 -0.01 -0.00 -0.01 0.00 -0.03 16 6 0.01 0.01 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 0.01 17 6 0.01 -0.00 -0.01 -0.22 -0.06 0.15 0.04 0.02 -0.03 18 6 -0.00 0.01 0.00 0.13 0.12 -0.09 -0.02 -0.03 0.02 19 6 0.01 -0.01 -0.01 -0.19 0.05 0.13 0.03 0.00 -0.02 20 6 -0.01 0.01 0.01 0.28 0.05 -0.20 -0.05 -0.01 0.03 21 6 0.00 -0.01 -0.00 -0.14 -0.08 0.10 0.03 0.03 -0.02 22 6 -0.01 0.01 0.01 0.16 -0.07 -0.11 -0.02 0.00 0.02 23 1 0.01 -0.01 -0.00 -0.09 0.29 0.07 0.01 -0.05 -0.01 24 1 0.01 0.01 -0.01 -0.09 0.18 0.07 0.01 -0.05 -0.01 25 1 0.01 0.01 -0.01 -0.39 -0.11 0.27 0.07 0.01 -0.05 26 1 -0.01 0.02 0.01 0.02 -0.28 -0.02 0.01 0.04 -0.00 27 1 -0.01 0.01 0.00 0.02 -0.33 -0.02 0.00 0.07 -0.00 28 7 -0.01 -0.03 0.03 0.00 0.01 -0.01 0.01 0.01 -0.00 29 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.03 30 6 0.00 0.01 0.02 -0.01 -0.01 -0.03 -0.04 -0.05 -0.27 31 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.04 0.10 0.16 32 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.06 0.01 -0.18 33 6 -0.00 -0.01 -0.03 0.01 0.01 0.04 0.04 0.06 0.32 34 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.02 -0.09 -0.18 35 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.08 -0.04 0.18 36 1 0.02 -0.02 0.01 -0.03 0.03 -0.01 -0.19 0.22 -0.06 37 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.15 0.18 -0.05 38 1 0.01 0.01 0.04 -0.01 -0.01 -0.06 -0.06 -0.08 -0.44 39 1 -0.01 0.02 0.00 0.02 -0.02 -0.00 0.13 -0.18 -0.03 40 1 -0.02 0.02 0.00 0.02 -0.03 0.00 0.17 -0.22 -0.01 41 1 0.01 0.01 -0.03 0.00 -0.01 0.01 0.04 -0.08 0.03 42 1 0.03 0.05 -0.01 -0.02 0.00 -0.00 -0.13 0.15 -0.07 43 6 0.12 0.19 -0.18 -0.02 -0.03 0.03 -0.05 -0.06 0.07 44 6 0.05 -0.08 -0.17 0.02 -0.01 -0.03 0.03 -0.02 -0.07 45 6 0.03 0.07 0.13 0.00 0.01 0.02 0.01 0.02 0.05 46 6 0.11 -0.04 -0.13 0.02 -0.01 -0.02 0.03 -0.02 -0.04 47 6 -0.10 0.11 0.26 -0.01 0.02 0.04 -0.03 0.03 0.08 48 6 0.03 -0.07 -0.15 0.00 -0.01 -0.02 -0.00 -0.03 -0.05 49 6 -0.14 0.02 0.10 -0.02 0.01 0.02 -0.03 0.01 0.04 50 1 0.28 0.05 0.01 0.04 0.01 0.00 0.08 0.02 0.01 51 1 0.18 0.03 -0.02 0.03 0.01 0.00 0.06 0.02 0.01 52 1 0.14 -0.18 -0.39 0.02 -0.02 -0.06 0.04 -0.05 -0.11 53 1 -0.16 -0.07 -0.08 -0.03 -0.01 -0.01 -0.05 -0.02 -0.03 54 1 -0.21 -0.10 -0.09 -0.04 -0.01 -0.01 -0.07 -0.02 -0.03 55 8 -0.08 -0.11 0.11 0.01 0.02 -0.02 0.03 0.04 -0.04 56 1 -0.04 -0.08 -0.04 -0.03 0.10 0.03 0.01 0.01 0.01 57 8 -0.03 0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.01 58 1 -0.18 0.03 0.38 0.03 -0.01 -0.08 0.05 -0.01 -0.11 136 137 138 A A A Frequencies -- 1624.9779 1636.0360 1638.0042 Red. masses -- 6.7816 5.3582 5.3546 Frc consts -- 10.5506 8.4499 8.4646 IR Inten -- 180.6362 5.9558 48.0551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.01 4 1 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 5 1 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 10 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 7 -0.00 0.00 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.07 0.01 -0.09 -0.00 0.00 0.00 0.02 -0.00 0.03 16 6 -0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 17 6 0.03 0.04 -0.01 0.00 -0.01 -0.00 0.01 -0.20 -0.01 18 6 -0.02 -0.07 0.01 0.00 0.01 -0.00 0.03 0.29 -0.01 19 6 0.00 0.04 -0.00 0.00 -0.01 -0.00 0.09 -0.24 -0.07 20 6 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.01 0.13 0.01 21 6 0.02 0.06 -0.01 -0.00 -0.01 0.00 -0.02 -0.28 0.01 22 6 -0.00 -0.04 0.00 -0.00 0.01 0.00 -0.10 0.26 0.07 23 1 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.26 -0.25 -0.19 24 1 -0.02 -0.09 0.01 0.01 0.01 -0.00 0.15 0.29 -0.10 25 1 0.05 -0.02 -0.04 -0.00 0.01 0.00 -0.02 0.15 0.02 26 1 0.04 -0.01 -0.03 -0.01 0.01 0.01 -0.21 0.18 0.15 27 1 0.02 0.10 -0.01 -0.01 -0.02 0.00 -0.15 -0.37 0.10 28 7 0.01 0.04 -0.06 -0.00 -0.00 -0.00 0.00 0.01 -0.01 29 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.02 0.01 0.12 0.00 -0.00 0.00 0.00 -0.00 0.01 31 6 0.01 -0.04 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 -0.02 -0.02 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 6 -0.01 0.03 0.07 0.00 -0.00 0.00 0.00 0.00 0.00 35 6 -0.04 0.02 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.08 -0.10 0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 37 1 0.06 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.02 0.03 0.17 -0.00 0.00 0.00 0.00 0.00 0.01 39 1 -0.06 0.07 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 -0.07 0.09 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.03 -0.00 0.07 0.00 0.01 -0.01 -0.00 -0.01 0.02 42 1 0.01 -0.16 0.05 0.00 -0.01 0.00 -0.01 -0.02 0.00 43 6 -0.18 -0.25 0.30 0.03 0.01 0.01 -0.04 -0.06 0.07 44 6 0.09 -0.04 -0.17 -0.19 -0.07 -0.05 0.02 0.00 -0.02 45 6 0.02 0.06 0.11 0.24 0.12 0.14 -0.01 0.00 0.01 46 6 0.07 -0.04 -0.10 -0.27 -0.06 -0.00 0.02 -0.00 -0.01 47 6 -0.06 0.08 0.18 0.13 0.05 0.04 -0.01 0.01 0.02 48 6 -0.01 -0.06 -0.11 -0.23 -0.11 -0.12 0.01 -0.00 -0.01 49 6 -0.08 0.03 0.09 0.29 0.05 -0.00 -0.02 0.00 0.01 50 1 0.18 0.05 0.02 -0.37 0.02 0.16 0.03 0.01 -0.00 51 1 0.14 0.04 0.01 0.16 0.16 0.26 0.01 -0.00 -0.01 52 1 0.09 -0.10 -0.25 0.15 0.04 0.02 0.00 -0.01 -0.02 53 1 -0.14 -0.06 -0.05 0.30 -0.02 -0.16 -0.03 -0.01 0.00 54 1 -0.17 -0.05 -0.06 -0.21 -0.20 -0.30 -0.01 0.01 0.01 55 8 0.10 0.15 -0.17 0.00 0.00 -0.00 0.02 0.03 -0.04 56 1 0.08 0.11 0.04 0.00 0.00 -0.00 0.06 0.07 0.01 57 8 0.05 -0.01 0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 58 1 0.15 -0.02 -0.33 -0.01 0.00 0.01 0.02 -0.01 -0.07 139 140 141 A A A Frequencies -- 1639.4675 1677.1980 3025.5470 Red. masses -- 5.3446 6.1325 1.0354 Frc consts -- 8.4640 10.1638 5.5845 IR Inten -- 1.4626 704.1774 29.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.00 3 1 0.00 0.00 0.00 -0.07 -0.04 -0.07 -0.15 0.04 0.13 4 1 0.00 0.00 -0.00 -0.06 -0.01 0.04 -0.05 0.00 -0.13 5 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.08 -0.19 0.05 6 6 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 7 1 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.06 0.06 0.01 8 1 0.00 0.00 -0.00 -0.07 0.04 0.04 -0.02 -0.00 -0.05 9 1 0.00 -0.00 0.00 -0.05 0.06 -0.08 -0.07 0.02 0.06 10 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.03 -0.00 0.04 11 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.40 -0.40 -0.04 12 1 -0.00 0.00 -0.00 0.05 -0.01 0.06 0.32 -0.09 -0.28 13 1 0.00 0.00 0.00 -0.03 -0.00 0.00 -0.23 0.55 -0.12 14 7 0.00 -0.00 0.00 -0.07 0.02 -0.04 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.01 0.42 -0.09 0.35 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.04 0.00 -0.02 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 23 1 -0.00 0.01 0.00 -0.03 0.03 0.02 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.03 0.06 0.00 -0.00 0.00 0.00 28 7 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 29 6 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 0.14 -0.16 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.18 0.24 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 0.18 -0.19 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 33 6 -0.08 0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 34 6 0.16 -0.21 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 -0.19 0.20 -0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.23 -0.20 0.28 0.01 -0.01 0.01 0.00 0.00 0.00 37 1 -0.12 0.22 0.20 0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 -0.10 0.11 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.17 0.14 -0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 0.18 -0.32 -0.25 0.00 -0.01 -0.01 0.00 -0.00 0.00 41 1 -0.03 0.05 0.02 -0.01 0.02 0.01 0.00 0.00 0.00 42 1 -0.04 -0.01 0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 43 6 0.00 0.01 -0.01 -0.04 -0.05 0.06 0.00 -0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 47 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 51 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 52 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 55 8 -0.00 -0.00 0.01 0.03 0.03 -0.03 0.00 0.00 -0.00 56 1 0.00 0.00 0.00 0.35 -0.05 -0.09 -0.00 0.00 -0.00 57 8 0.00 -0.00 0.00 -0.25 0.05 -0.17 -0.00 -0.00 0.00 58 1 -0.00 0.00 0.01 0.19 -0.10 -0.58 -0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3030.0297 3037.0738 3049.6415 Red. masses -- 1.0360 1.0371 1.0708 Frc consts -- 5.6040 5.6361 5.8674 IR Inten -- 49.2985 26.6169 40.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.02 -0.03 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 3 1 0.38 -0.11 -0.33 0.21 -0.06 -0.18 0.00 -0.00 -0.00 4 1 0.13 0.00 0.32 0.08 0.00 0.19 0.00 0.00 0.00 5 1 -0.21 0.48 -0.12 -0.12 0.29 -0.07 -0.00 0.00 -0.00 6 6 0.01 -0.03 -0.00 -0.01 0.04 0.01 0.00 0.00 -0.00 7 1 0.24 0.23 0.03 -0.37 -0.36 -0.04 -0.00 -0.00 -0.00 8 1 -0.08 0.00 -0.21 0.13 -0.00 0.32 0.00 0.00 0.00 9 1 -0.26 0.07 0.24 0.40 -0.11 -0.36 0.00 -0.00 -0.00 10 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 11 1 -0.09 -0.09 -0.01 -0.13 -0.12 -0.02 -0.00 -0.00 -0.00 12 1 0.07 -0.02 -0.06 0.09 -0.02 -0.08 0.00 -0.00 -0.00 13 1 -0.05 0.11 -0.03 -0.07 0.17 -0.04 -0.00 0.00 -0.00 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.06 30 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.10 -0.10 42 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 0.37 0.88 43 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.05 57 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 58 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 145 146 147 A A A Frequencies -- 3085.9972 3086.5807 3089.8336 Red. masses -- 1.0835 1.1028 1.1021 Frc consts -- 6.0797 6.1900 6.1996 IR Inten -- 5.5139 13.4769 63.4481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.06 -0.05 -0.02 3 1 -0.02 0.00 0.02 0.25 -0.07 -0.22 -0.45 0.12 0.40 4 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 5 1 -0.01 0.02 -0.01 0.12 -0.29 0.08 -0.22 0.53 -0.14 6 6 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 7 1 -0.00 -0.00 0.00 -0.09 -0.09 -0.01 0.06 0.06 0.01 8 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 9 1 0.00 -0.00 -0.00 -0.10 0.03 0.09 0.06 -0.02 -0.06 10 6 0.00 0.00 -0.00 -0.01 -0.08 0.00 -0.02 -0.04 0.01 11 1 -0.02 -0.01 -0.00 0.43 0.40 0.05 0.28 0.27 0.03 12 1 0.00 0.00 -0.00 -0.07 0.00 0.06 0.04 -0.02 -0.04 13 1 0.01 -0.02 0.00 -0.25 0.55 -0.13 -0.13 0.29 -0.07 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.01 0.03 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.01 0.02 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 47 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 0.17 -0.32 0.92 0.01 -0.01 0.04 -0.00 0.00 -0.01 57 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 148 149 150 A A A Frequencies -- 3093.9595 3104.4400 3117.1374 Red. masses -- 1.1020 1.1011 1.1008 Frc consts -- 6.2155 6.2523 6.3020 IR Inten -- 36.7299 68.9736 11.9788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.09 3 1 0.08 -0.02 -0.08 0.08 -0.02 -0.07 -0.22 0.06 0.18 4 1 0.01 0.00 0.03 0.01 0.00 0.03 0.33 0.03 0.81 5 1 0.05 -0.11 0.03 0.04 -0.10 0.03 0.11 -0.25 0.05 6 6 -0.08 -0.03 0.03 -0.02 -0.01 0.01 0.01 0.01 0.02 7 1 0.48 0.47 0.06 0.11 0.11 0.01 -0.07 -0.07 -0.00 8 1 -0.03 -0.00 -0.04 -0.00 -0.00 0.00 -0.08 0.01 -0.21 9 1 0.47 -0.14 -0.43 0.12 -0.04 -0.11 0.03 -0.01 -0.02 10 6 0.02 -0.01 -0.01 -0.08 0.01 0.04 0.00 -0.00 -0.00 11 1 -0.01 -0.02 -0.00 0.24 0.25 0.04 -0.00 -0.00 -0.00 12 1 -0.17 0.04 0.15 0.61 -0.17 -0.57 -0.01 0.00 0.01 13 1 -0.05 0.12 -0.03 0.09 -0.24 0.06 -0.00 0.00 -0.00 14 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 51 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 55 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 56 1 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 57 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3122.8363 3139.8547 3158.8316 Red. masses -- 1.1004 1.0927 1.0872 Frc consts -- 6.3229 6.3471 6.3915 IR Inten -- 27.6347 6.2320 8.4868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.07 0.02 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.09 0.01 0.21 0.00 0.00 0.00 0.00 -0.00 0.00 5 1 0.02 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.03 -0.02 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.22 0.21 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.33 -0.03 0.81 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.20 0.05 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.07 -0.04 -0.04 -0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 34 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.03 35 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.06 36 1 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.17 0.43 0.64 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 0.10 -0.41 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.17 -0.21 0.02 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 0.12 0.18 40 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.07 0.04 -0.16 41 1 -0.00 -0.00 -0.00 0.84 0.34 0.33 0.01 0.00 0.00 42 1 0.00 -0.00 -0.00 -0.04 0.09 0.22 -0.01 0.01 0.02 43 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 51 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 55 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 57 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 154 155 156 A A A Frequencies -- 3162.4826 3162.4883 3167.5520 Red. masses -- 1.0859 1.0869 1.0861 Frc consts -- 6.3988 6.4050 6.4205 IR Inten -- 3.5802 2.5323 0.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 20 6 0.01 -0.04 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 21 6 -0.04 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 -0.00 22 6 0.03 0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 23 1 -0.30 -0.31 0.21 0.12 0.12 -0.08 0.02 0.02 -0.02 24 1 0.43 -0.18 -0.31 -0.17 0.07 0.12 -0.00 -0.00 0.00 25 1 -0.07 0.43 0.05 0.03 -0.17 -0.02 -0.01 0.04 0.01 26 1 -0.21 -0.22 0.14 0.08 0.09 -0.06 -0.03 -0.03 0.02 27 1 0.07 -0.03 -0.05 -0.03 0.01 0.02 0.01 -0.00 -0.01 28 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.02 0.01 -0.05 -0.00 0.00 -0.00 32 6 -0.00 0.01 0.01 -0.01 0.02 0.03 0.00 -0.00 -0.00 33 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 35 6 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 0.00 0.00 36 1 -0.03 0.07 0.11 -0.07 0.19 0.28 0.00 -0.00 -0.00 37 1 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.00 38 1 -0.06 0.07 -0.01 -0.14 0.17 -0.01 0.00 -0.00 0.00 39 1 0.04 -0.10 -0.16 0.10 -0.27 -0.40 -0.00 0.00 0.00 40 1 0.11 -0.06 0.23 0.28 -0.15 0.59 0.00 -0.00 0.00 41 1 0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.01 42 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 43 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 44 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 46 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.03 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 48 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.03 50 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.07 -0.19 -0.34 51 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.39 0.10 0.34 52 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.52 0.17 0.12 53 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.22 -0.39 54 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.03 0.14 55 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 3168.9720 3170.8696 3173.4449 Red. masses -- 1.0879 1.0900 1.0879 Frc consts -- 6.4369 6.4573 6.4551 IR Inten -- 2.7816 10.4759 0.6676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.03 -0.04 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 0.03 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.35 -0.36 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.19 -0.07 -0.13 0.00 -0.00 -0.00 -0.03 0.01 0.02 25 1 0.06 -0.38 -0.05 0.00 -0.00 -0.00 0.00 -0.01 -0.00 26 1 0.41 0.43 -0.28 0.00 0.00 -0.00 -0.02 -0.02 0.02 27 1 -0.15 0.06 0.11 -0.00 0.00 0.00 0.01 -0.00 -0.01 28 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.02 -0.01 0.04 0.00 -0.00 0.00 32 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 33 6 -0.00 0.00 -0.00 0.04 -0.04 0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.08 0.20 0.30 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.15 -0.08 0.32 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.42 0.52 -0.05 -0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 0.04 -0.09 -0.13 -0.00 0.00 0.00 40 1 0.00 -0.00 0.00 -0.21 0.11 -0.45 -0.00 0.00 -0.00 41 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 42 1 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 48 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.28 0.52 51 1 -0.02 0.01 0.02 -0.00 0.00 0.00 0.28 -0.07 -0.25 52 1 0.05 0.02 0.01 0.01 0.00 0.00 0.18 0.06 0.04 53 1 -0.01 -0.02 -0.04 -0.00 -0.00 -0.00 -0.10 -0.26 -0.48 54 1 -0.02 0.00 0.02 0.00 -0.00 -0.00 -0.27 0.06 0.24 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 56 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 57 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 3177.2479 3179.0754 3180.2866 Red. masses -- 1.0921 1.0937 1.0912 Frc consts -- 6.4957 6.5126 6.5027 IR Inten -- 36.2199 41.5566 16.2027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 0.01 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 -0.03 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 0.35 0.36 -0.24 -0.00 -0.00 0.00 0.02 0.02 -0.01 24 1 0.37 -0.15 -0.26 -0.00 0.00 0.00 0.01 -0.00 -0.00 25 1 -0.06 0.41 0.05 0.00 -0.00 -0.00 -0.00 0.02 0.00 26 1 0.31 0.31 -0.21 -0.00 -0.00 0.00 0.01 0.01 -0.01 27 1 -0.16 0.06 0.11 0.00 -0.00 -0.00 -0.01 0.00 0.01 28 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.00 32 6 -0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.00 -0.00 33 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 -0.02 0.01 -0.05 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.06 0.14 0.21 -0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.27 -0.14 0.56 0.00 -0.00 0.01 38 1 0.00 -0.00 0.00 0.03 -0.04 -0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.13 0.34 0.50 -0.00 0.01 0.01 40 1 0.00 -0.00 0.00 0.16 -0.08 0.33 0.00 -0.00 0.01 41 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.03 46 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 49 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.10 0.25 0.45 51 1 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.17 0.04 0.15 52 1 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.53 0.17 0.12 53 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.05 0.13 0.24 54 1 -0.02 0.00 0.02 -0.01 0.00 0.01 0.38 -0.08 -0.34 55 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 56 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 57 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 163 164 165 A A A Frequencies -- 3186.8242 3187.2046 3188.9599 Red. masses -- 1.0952 1.0941 1.0975 Frc consts -- 6.5533 6.5484 6.5758 IR Inten -- 34.6933 25.8227 19.1451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.01 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.19 -0.20 0.13 -0.02 -0.02 0.02 0.00 0.00 -0.00 24 1 -0.43 0.18 0.31 -0.04 0.02 0.03 0.00 -0.00 -0.00 25 1 -0.09 0.61 0.08 -0.01 0.05 0.01 0.00 -0.00 -0.00 26 1 0.13 0.13 -0.09 0.01 0.01 -0.01 -0.00 -0.00 0.00 27 1 -0.30 0.12 0.21 -0.02 0.01 0.02 0.01 -0.00 -0.00 28 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.04 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.05 0.00 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.04 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.09 -0.14 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.21 0.11 -0.44 38 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.41 0.50 -0.04 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.27 0.41 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.09 -0.05 0.18 41 1 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 43 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 45 6 0.00 -0.00 -0.00 -0.04 0.01 0.03 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 48 6 0.00 -0.00 -0.00 -0.04 0.01 0.03 0.00 -0.00 -0.00 49 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.00 -0.00 50 1 0.00 0.01 0.02 -0.07 -0.18 -0.32 0.00 0.00 0.00 51 1 -0.04 0.01 0.03 0.40 -0.10 -0.35 -0.00 0.00 0.00 52 1 -0.02 -0.01 -0.00 0.17 0.06 0.04 -0.00 -0.00 -0.00 53 1 0.01 0.01 0.03 -0.07 -0.17 -0.31 -0.00 -0.00 -0.00 54 1 -0.04 0.01 0.04 0.45 -0.10 -0.40 0.00 -0.00 -0.00 55 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 166 167 168 A A A Frequencies -- 3193.5860 3195.4478 3434.2797 Red. masses -- 1.0977 1.0938 1.0813 Frc consts -- 6.5959 6.5803 7.5137 IR Inten -- 14.6008 8.4080 510.8842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.03 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.06 0.02 0.04 0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.00 -0.04 -0.04 0.03 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.11 0.05 0.08 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 -0.04 0.23 0.03 -0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.24 0.25 -0.16 0.00 0.00 -0.00 27 1 0.01 -0.01 -0.01 0.67 -0.27 -0.48 -0.00 -0.00 0.00 28 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 45 6 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 46 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 48 6 -0.03 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 6 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -0.05 -0.11 -0.21 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 1 0.34 -0.09 -0.30 -0.01 0.00 0.01 0.00 -0.00 -0.00 52 1 0.49 0.16 0.11 -0.01 -0.00 -0.00 0.00 0.00 0.00 53 1 0.10 0.24 0.44 -0.00 -0.00 -0.01 0.00 0.00 0.00 54 1 -0.31 0.06 0.27 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 57 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.85 -0.28 0.44 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 7 and mass 14.00307 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 8 and mass 15.99491 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Molecular mass: 400.21508 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11582.177299 12440.647465 16415.927623 X 0.999340 -0.012404 -0.034130 Y 0.012638 0.999898 0.006660 Z 0.034044 -0.007087 0.999395 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00748 0.00696 0.00528 Rotational constants (GHZ): 0.15582 0.14507 0.10994 Zero-point vibrational energy 1269518.8 (Joules/Mol) 303.42229 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.91 32.73 38.46 43.62 47.09 (Kelvin) 59.73 66.49 73.93 90.01 126.46 139.24 162.38 173.25 210.97 260.08 267.78 295.15 297.78 308.39 331.71 349.94 374.51 400.86 434.34 460.74 465.45 495.78 510.20 562.09 568.24 593.54 594.33 594.91 599.31 653.98 655.52 679.19 703.40 738.12 821.02 874.41 906.80 910.12 911.69 914.95 946.99 980.75 1008.53 1020.10 1024.06 1027.64 1047.10 1074.95 1088.00 1107.32 1123.71 1152.70 1163.00 1195.39 1227.44 1237.42 1238.92 1263.02 1307.06 1330.75 1337.01 1342.83 1344.36 1361.31 1385.87 1393.47 1421.22 1425.67 1428.91 1431.60 1441.79 1450.88 1454.91 1458.96 1465.95 1466.48 1468.99 1506.99 1508.13 1511.54 1514.84 1537.71 1584.49 1590.00 1593.93 1651.65 1691.66 1695.79 1697.08 1698.92 1723.09 1726.03 1729.78 1738.77 1756.10 1780.20 1791.08 1797.75 1824.48 1829.52 1892.02 1897.17 1911.63 1915.74 1944.61 1954.05 1966.25 1970.40 2003.13 2008.86 2010.31 2045.87 2102.93 2117.94 2126.21 2132.41 2135.50 2137.75 2141.99 2143.48 2144.97 2155.70 2176.90 2198.25 2203.55 2203.73 2272.29 2316.12 2330.11 2332.66 2337.98 2353.89 2356.72 2358.83 2413.11 4353.09 4359.54 4369.67 4387.75 4440.06 4440.90 4445.58 4451.52 4466.60 4484.87 4493.06 4517.55 4544.85 4550.11 4550.12 4557.40 4559.44 4562.17 4565.88 4571.35 4573.98 4575.72 4585.13 4585.68 4588.20 4594.86 4597.54 4941.16 Zero-point correction= 0.483534 (Hartree/Particle) Thermal correction to Energy= 0.511353 Thermal correction to Enthalpy= 0.512297 Thermal correction to Gibbs Free Energy= 0.422059 Sum of electronic and zero-point Energies= -1267.516224 Sum of electronic and thermal Energies= -1267.488405 Sum of electronic and thermal Enthalpies= -1267.487460 Sum of electronic and thermal Free Energies= -1267.577699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 320.879 107.809 189.923 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.852 Rotational 0.889 2.981 36.113 Vibrational 319.102 101.848 109.959 Vibration 1 0.593 1.986 6.842 Vibration 2 0.593 1.985 6.378 Vibration 3 0.593 1.984 6.058 Vibration 4 0.594 1.984 5.809 Vibration 5 0.594 1.983 5.657 Vibration 6 0.594 1.981 5.185 Vibration 7 0.595 1.979 4.973 Vibration 8 0.596 1.977 4.764 Vibration 9 0.597 1.972 4.375 Vibration 10 0.601 1.958 3.706 Vibration 11 0.603 1.951 3.518 Vibration 12 0.607 1.939 3.219 Vibration 13 0.609 1.932 3.094 Vibration 14 0.617 1.906 2.715 Vibration 15 0.630 1.866 2.321 Vibration 16 0.632 1.859 2.266 Vibration 17 0.640 1.833 2.087 Vibration 18 0.641 1.830 2.070 Vibration 19 0.644 1.819 2.006 Vibration 20 0.652 1.794 1.875 Vibration 21 0.659 1.774 1.779 Vibration 22 0.668 1.745 1.660 Vibration 23 0.679 1.713 1.542 Vibration 24 0.694 1.670 1.406 Vibration 25 0.706 1.635 1.309 Vibration 26 0.708 1.628 1.292 Vibration 27 0.723 1.586 1.191 Vibration 28 0.730 1.566 1.146 Vibration 29 0.758 1.490 0.998 Vibration 30 0.762 1.481 0.981 Vibration 31 0.776 1.443 0.918 Vibration 32 0.777 1.442 0.916 Vibration 33 0.777 1.441 0.914 Vibration 34 0.780 1.434 0.904 Vibration 35 0.813 1.351 0.782 Vibration 36 0.814 1.348 0.779 Vibration 37 0.829 1.312 0.732 Vibration 38 0.845 1.275 0.687 Vibration 39 0.868 1.221 0.626 Vibration 40 0.927 1.095 0.503 Vibration 41 0.967 1.015 0.437 Q Log10(Q) Ln(Q) Total Bot 0.735482-194 -194.133428 -447.008737 Total V=0 0.189088D+29 28.276664 65.109424 Vib (Bot) 0.134240-209 -209.872117 -483.248408 Vib (Bot) 1 0.115030D+02 1.060809 2.442604 Vib (Bot) 2 0.910426D+01 0.959245 2.208742 Vib (Bot) 3 0.774666D+01 0.889114 2.047262 Vib (Bot) 4 0.682900D+01 0.834357 1.921178 Vib (Bot) 5 0.632502D+01 0.801062 1.844513 Vib (Bot) 6 0.498324D+01 0.697512 1.606081 Vib (Bot) 7 0.447468D+01 0.650762 1.498434 Vib (Bot) 8 0.402276D+01 0.604525 1.391969 Vib (Bot) 9 0.329990D+01 0.518500 1.193891 Vib (Bot) 10 0.234007D+01 0.369229 0.850181 Vib (Bot) 11 0.212185D+01 0.326716 0.752290 Vib (Bot) 12 0.181363D+01 0.258549 0.595331 Vib (Bot) 13 0.169699D+01 0.229679 0.528856 Vib (Bot) 14 0.138416D+01 0.141186 0.325093 Vib (Bot) 15 0.111084D+01 0.045650 0.105114 Vib (Bot) 16 0.107684D+01 0.032150 0.074028 Vib (Bot) 17 0.970072D+00 -0.013196 -0.030385 Vib (Bot) 18 0.960813D+00 -0.017361 -0.039976 Vib (Bot) 19 0.924997D+00 -0.033860 -0.077965 Vib (Bot) 20 0.854092D+00 -0.068495 -0.157716 Vib (Bot) 21 0.805005D+00 -0.094202 -0.216907 Vib (Bot) 22 0.746074D+00 -0.127218 -0.292931 Vib (Bot) 23 0.690583D+00 -0.160784 -0.370219 Vib (Bot) 24 0.629299D+00 -0.201143 -0.463149 Vib (Bot) 25 0.586947D+00 -0.231401 -0.532821 Vib (Bot) 26 0.579866D+00 -0.236672 -0.544957 Vib (Bot) 27 0.537303D+00 -0.269781 -0.621193 Vib (Bot) 28 0.518729D+00 -0.285059 -0.656373 Vib (Bot) 29 0.459326D+00 -0.337879 -0.777996 Vib (Bot) 30 0.452952D+00 -0.343948 -0.791969 Vib (Bot) 31 0.428060D+00 -0.368496 -0.848492 Vib (Bot) 32 0.427308D+00 -0.369259 -0.850249 Vib (Bot) 33 0.426765D+00 -0.369811 -0.851522 Vib (Bot) 34 0.422652D+00 -0.374017 -0.861206 Vib (Bot) 35 0.375888D+00 -0.424942 -0.978465 Vib (Bot) 36 0.374671D+00 -0.426350 -0.981708 Vib (Bot) 37 0.356693D+00 -0.447705 -1.030879 Vib (Bot) 38 0.339481D+00 -0.469184 -1.080336 Vib (Bot) 39 0.316645D+00 -0.499428 -1.149975 Vib (Bot) 40 0.269540D+00 -0.569377 -1.311038 Vib (Bot) 41 0.243737D+00 -0.613078 -1.411665 Vib (V=0) 0.345124D+13 12.537975 28.869753 Vib (V=0) 1 0.120138D+02 1.079681 2.486057 Vib (V=0) 2 0.961798D+01 0.983084 2.263634 Vib (V=0) 3 0.826278D+01 0.917126 2.111761 Vib (V=0) 4 0.734728D+01 0.866126 1.994330 Vib (V=0) 5 0.684475D+01 0.835358 1.923482 Vib (V=0) 6 0.550826D+01 0.741015 1.706249 Vib (V=0) 7 0.500253D+01 0.699189 1.609943 Vib (V=0) 8 0.455372D+01 0.658366 1.515944 Vib (V=0) 9 0.383756D+01 0.584055 1.344837 Vib (V=0) 10 0.289289D+01 0.461332 1.062256 Vib (V=0) 11 0.267997D+01 0.428130 0.985805 Vib (V=0) 12 0.238129D+01 0.376813 0.867643 Vib (V=0) 13 0.226912D+01 0.355857 0.819390 Vib (V=0) 14 0.197170D+01 0.294840 0.678895 Vib (V=0) 15 0.171818D+01 0.235068 0.541265 Vib (V=0) 16 0.168726D+01 0.227181 0.523104 Vib (V=0) 17 0.159135D+01 0.201765 0.464581 Vib (V=0) 18 0.158313D+01 0.199515 0.459401 Vib (V=0) 19 0.155148D+01 0.190747 0.439212 Vib (V=0) 20 0.148968D+01 0.173094 0.398564 Vib (V=0) 21 0.144765D+01 0.160662 0.369939 Vib (V=0) 22 0.139812D+01 0.145546 0.335131 Vib (V=0) 23 0.135259D+01 0.131165 0.302019 Vib (V=0) 24 0.130375D+01 0.115195 0.265246 Vib (V=0) 25 0.127104D+01 0.104160 0.239838 Vib (V=0) 26 0.126567D+01 0.102319 0.235599 Vib (V=0) 27 0.123396D+01 0.091300 0.210227 Vib (V=0) 28 0.122047D+01 0.086528 0.199238 Vib (V=0) 29 0.117896D+01 0.071497 0.164629 Vib (V=0) 30 0.117466D+01 0.069912 0.160979 Vib (V=0) 31 0.115821D+01 0.063786 0.146872 Vib (V=0) 32 0.115772D+01 0.063603 0.146450 Vib (V=0) 33 0.115736D+01 0.063470 0.146146 Vib (V=0) 34 0.115470D+01 0.062470 0.143842 Vib (V=0) 35 0.112553D+01 0.051358 0.118257 Vib (V=0) 36 0.112480D+01 0.051076 0.117607 Vib (V=0) 37 0.111419D+01 0.046959 0.108128 Vib (V=0) 38 0.110436D+01 0.043110 0.099263 Vib (V=0) 39 0.109183D+01 0.038155 0.087856 Vib (V=0) 40 0.106802D+01 0.028581 0.065811 Vib (V=0) 41 0.105624D+01 0.023764 0.054720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314698D+09 8.497894 19.567124 Rotational 0.174098D+08 7.240795 16.672546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001818 -0.000001460 0.000000858 2 6 0.000001990 0.000001924 0.000000273 3 1 0.000001119 0.000000932 -0.000001325 4 1 0.000001264 0.000000818 -0.000000903 5 1 0.000001459 0.000000625 -0.000000401 6 6 -0.000000194 0.000000930 -0.000001994 7 1 -0.000000583 0.000000656 -0.000001921 8 1 0.000000302 0.000001473 -0.000000648 9 1 -0.000000184 0.000001210 -0.000001513 10 6 0.000002446 -0.000001326 -0.000000320 11 1 0.000000236 0.000000718 -0.000001212 12 1 0.000000691 0.000001431 -0.000001718 13 1 0.000000857 0.000001328 -0.000000606 14 7 -0.000003327 0.000004155 -0.000000307 15 6 0.000002545 -0.000005253 -0.000000740 16 6 0.000004178 0.000001306 -0.000007313 17 6 0.000000825 -0.000000853 0.000003995 18 6 -0.000000696 -0.000000913 -0.000000269 19 6 0.000001435 0.000000069 0.000000791 20 6 0.000000679 0.000000210 0.000001719 21 6 0.000000458 -0.000001423 0.000002719 22 6 0.000002527 0.000000555 0.000000477 23 1 -0.000000417 -0.000001403 -0.000000021 24 1 0.000000831 -0.000000463 0.000001665 25 1 0.000001528 -0.000000051 0.000001744 26 1 0.000001882 0.000000881 0.000001224 27 1 0.000001250 0.000000297 0.000000735 28 7 -0.000002369 -0.000009581 0.000006134 29 6 -0.000000576 0.000004504 -0.000003609 30 6 -0.000003994 -0.000001183 0.000001824 31 6 0.000004993 0.000004708 0.000000583 32 6 -0.000001916 -0.000008404 -0.000004549 33 6 -0.000006547 0.000003836 0.000002435 34 6 0.000003438 0.000004012 -0.000000718 35 6 0.000000321 -0.000005429 -0.000003154 36 1 0.000000506 -0.000001295 0.000001277 37 1 -0.000001186 -0.000000715 -0.000000703 38 1 -0.000000229 -0.000000346 -0.000002905 39 1 -0.000000775 0.000000949 -0.000001136 40 1 -0.000000499 -0.000000271 -0.000001877 41 1 -0.000001182 -0.000000818 0.000000145 42 1 0.000000325 -0.000002094 0.000002974 43 6 -0.000001358 0.000008549 0.000000719 44 6 -0.000004098 -0.000001076 0.000000363 45 6 -0.000000252 0.000000328 0.000002162 46 6 -0.000002735 -0.000000369 -0.000002172 47 6 0.000000480 -0.000001966 0.000000458 48 6 -0.000001260 -0.000001469 0.000001877 49 6 0.000002456 -0.000000786 0.000000132 50 1 -0.000002316 0.000000950 0.000002824 51 1 -0.000001457 -0.000001473 0.000001212 52 1 -0.000002277 -0.000000994 0.000000976 53 1 -0.000000860 -0.000000501 0.000000616 54 1 -0.000000007 -0.000000292 -0.000000337 55 8 0.000000828 -0.000000674 0.000000953 56 1 0.000000563 0.000000472 -0.000000411 57 8 -0.000000521 0.000004020 0.000000813 58 1 0.000001223 0.000001033 -0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009581 RMS 0.000002321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009976 RMS 0.000001516 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 --- 0.00097 0.00170 0.00212 0.00277 0.00320 Eigenvalues --- 0.00338 0.00352 0.00549 0.00682 0.00893 Eigenvalues --- 0.01121 0.01272 0.01581 0.01604 0.01646 Eigenvalues --- 0.01697 0.01699 0.01720 0.01747 0.01766 Eigenvalues --- 0.01777 0.02050 0.02100 0.02187 0.02297 Eigenvalues --- 0.02351 0.02358 0.02437 0.02480 0.02521 Eigenvalues --- 0.02604 0.02640 0.02689 0.02740 0.02853 Eigenvalues --- 0.02865 0.02866 0.02887 0.02911 0.02918 Eigenvalues --- 0.03403 0.04381 0.04438 0.04488 0.04495 Eigenvalues --- 0.04565 0.04583 0.04610 0.04725 0.05160 Eigenvalues --- 0.05277 0.05466 0.05714 0.05849 0.05903 Eigenvalues --- 0.06700 0.06956 0.08938 0.10816 0.10819 Eigenvalues --- 0.10835 0.11373 0.11446 0.11554 0.11841 Eigenvalues --- 0.11848 0.11961 0.11968 0.12018 0.12042 Eigenvalues --- 0.12350 0.12357 0.12376 0.12459 0.12612 Eigenvalues --- 0.12737 0.12811 0.12896 0.13430 0.13486 Eigenvalues --- 0.13993 0.14573 0.14812 0.14973 0.16060 Eigenvalues --- 0.17418 0.17992 0.18113 0.18244 0.18522 Eigenvalues --- 0.18606 0.19159 0.19229 0.19276 0.19408 Eigenvalues --- 0.19543 0.19549 0.19555 0.19911 0.20050 Eigenvalues --- 0.21350 0.21616 0.22405 0.23304 0.23842 Eigenvalues --- 0.24529 0.25975 0.26404 0.26590 0.27112 Eigenvalues --- 0.27520 0.27756 0.27828 0.28771 0.29369 Eigenvalues --- 0.30424 0.32165 0.33001 0.33087 0.33165 Eigenvalues --- 0.33242 0.33385 0.33467 0.33548 0.33601 Eigenvalues --- 0.33876 0.34217 0.34329 0.34467 0.34629 Eigenvalues --- 0.35178 0.35303 0.35365 0.35390 0.35515 Eigenvalues --- 0.35528 0.35542 0.35611 0.35676 0.35698 Eigenvalues --- 0.35766 0.35789 0.35813 0.35849 0.35945 Eigenvalues --- 0.36540 0.36743 0.40513 0.40540 0.40580 Eigenvalues --- 0.40813 0.40935 0.41416 0.41628 0.45570 Eigenvalues --- 0.45694 0.45778 0.45786 0.45830 0.45844 Eigenvalues --- 0.47469 0.49765 0.50106 0.50131 0.50305 Eigenvalues --- 0.62703 0.72819 0.74470 Angle between quadratic step and forces= 69.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077841 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90484 -0.00000 0.00000 -0.00000 -0.00000 2.90484 R2 2.90178 -0.00000 0.00000 0.00000 0.00000 2.90178 R3 2.89892 0.00000 0.00000 0.00001 0.00001 2.89893 R4 2.80587 -0.00000 0.00000 -0.00001 -0.00001 2.80586 R5 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R6 2.05868 -0.00000 0.00000 0.00000 0.00000 2.05868 R7 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R8 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R9 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.06402 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R11 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R12 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R13 2.06529 -0.00000 0.00000 -0.00000 -0.00000 2.06529 R14 2.53386 -0.00001 0.00000 -0.00002 -0.00002 2.53384 R15 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 R16 2.93563 -0.00000 0.00000 -0.00002 -0.00002 2.93562 R17 2.32858 0.00000 0.00000 0.00001 0.00001 2.32859 R18 2.89293 0.00000 0.00000 0.00001 0.00001 2.89295 R19 2.80755 -0.00001 0.00000 -0.00005 -0.00005 2.80750 R20 2.05897 0.00000 0.00000 0.00001 0.00001 2.05897 R21 2.63355 -0.00000 0.00000 -0.00000 -0.00000 2.63355 R22 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R23 2.63299 -0.00000 0.00000 -0.00000 -0.00000 2.63299 R24 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R25 2.62668 -0.00000 0.00000 -0.00000 -0.00000 2.62668 R26 2.04762 -0.00000 0.00000 -0.00000 -0.00000 2.04762 R27 2.63204 -0.00000 0.00000 -0.00000 -0.00000 2.63204 R28 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R29 2.62622 0.00000 0.00000 0.00000 0.00000 2.62623 R30 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R31 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R32 2.79130 -0.00000 0.00000 0.00002 0.00002 2.79132 R33 2.56971 -0.00001 0.00000 -0.00001 -0.00001 2.56970 R34 2.86521 -0.00000 0.00000 0.00000 0.00000 2.86521 R35 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R36 2.06394 -0.00000 0.00000 -0.00001 -0.00001 2.06394 R37 2.64060 0.00000 0.00000 0.00002 0.00002 2.64062 R38 2.63527 -0.00000 0.00000 -0.00001 -0.00001 2.63525 R39 2.62617 -0.00000 0.00000 -0.00002 -0.00002 2.62615 R40 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R41 2.63383 0.00000 0.00000 0.00002 0.00002 2.63385 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.62758 -0.00000 0.00000 -0.00002 -0.00002 2.62757 R44 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R45 2.63271 0.00000 0.00000 0.00001 0.00001 2.63272 R46 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R48 2.83968 -0.00000 0.00000 -0.00002 -0.00002 2.83967 R49 2.33940 0.00000 0.00000 0.00000 0.00000 2.33940 R50 2.63908 -0.00000 0.00000 -0.00000 -0.00000 2.63908 R51 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R52 2.62658 0.00000 0.00000 0.00000 0.00000 2.62659 R53 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R54 2.63185 -0.00000 0.00000 -0.00000 -0.00000 2.63184 R55 2.04702 -0.00000 0.00000 -0.00000 -0.00000 2.04702 R56 2.63022 0.00000 0.00000 0.00000 0.00000 2.63022 R57 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R58 2.62880 -0.00000 0.00000 -0.00000 -0.00000 2.62880 R59 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R60 2.04695 0.00000 0.00000 0.00001 0.00001 2.04696 A1 1.93149 0.00000 0.00000 0.00000 0.00000 1.93149 A2 1.91420 -0.00000 0.00000 0.00001 0.00001 1.91421 A3 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A4 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A5 1.92567 -0.00000 0.00000 -0.00002 -0.00002 1.92565 A6 1.85133 0.00000 0.00000 0.00001 0.00001 1.85133 A7 1.91680 -0.00000 0.00000 0.00000 0.00000 1.91680 A8 1.93768 -0.00000 0.00000 -0.00000 -0.00000 1.93768 A9 1.93114 -0.00000 0.00000 -0.00000 -0.00000 1.93114 A10 1.89307 0.00000 0.00000 0.00000 0.00000 1.89307 A11 1.88623 0.00000 0.00000 0.00000 0.00000 1.88623 A12 1.89774 0.00000 0.00000 0.00000 0.00000 1.89774 A13 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A14 1.93904 0.00000 0.00000 -0.00000 -0.00000 1.93904 A15 1.91313 0.00000 0.00000 0.00000 0.00000 1.91313 A16 1.89526 0.00000 0.00000 -0.00000 -0.00000 1.89526 A17 1.88983 0.00000 0.00000 0.00001 0.00001 1.88984 A18 1.89546 -0.00000 0.00000 -0.00000 -0.00000 1.89546 A19 1.93794 -0.00000 0.00000 -0.00001 -0.00001 1.93793 A20 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A21 1.93925 -0.00000 0.00000 -0.00000 -0.00000 1.93925 A22 1.88790 -0.00000 0.00000 -0.00000 -0.00000 1.88790 A23 1.89370 0.00000 0.00000 -0.00000 -0.00000 1.89370 A24 1.88553 0.00000 0.00000 0.00001 0.00001 1.88554 A25 2.21142 -0.00000 0.00000 -0.00001 -0.00001 2.21141 A26 2.05675 0.00000 0.00000 0.00001 0.00001 2.05675 A27 2.00797 0.00000 0.00000 0.00001 0.00001 2.00798 A28 2.04045 -0.00000 0.00000 -0.00001 -0.00001 2.04044 A29 2.18365 0.00000 0.00000 0.00001 0.00001 2.18366 A30 2.05887 -0.00000 0.00000 -0.00000 -0.00000 2.05887 A31 1.98015 0.00000 0.00000 -0.00002 -0.00002 1.98013 A32 2.03516 0.00000 0.00000 0.00005 0.00005 2.03520 A33 1.77945 -0.00000 0.00000 -0.00000 -0.00000 1.77945 A34 1.96851 -0.00000 0.00000 -0.00003 -0.00003 1.96848 A35 1.85314 0.00000 0.00000 0.00000 0.00000 1.85314 A36 1.81791 -0.00000 0.00000 0.00001 0.00001 1.81792 A37 2.14172 0.00000 0.00000 -0.00001 -0.00001 2.14171 A38 2.07124 -0.00000 0.00000 0.00001 0.00001 2.07125 A39 2.06845 -0.00000 0.00000 0.00000 0.00000 2.06845 A40 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A41 2.10018 -0.00000 0.00000 0.00001 0.00001 2.10018 A42 2.07630 -0.00000 0.00000 -0.00001 -0.00001 2.07630 A43 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A44 2.08569 -0.00000 0.00000 -0.00001 -0.00001 2.08568 A45 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A46 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A47 2.10031 0.00000 0.00000 0.00000 0.00000 2.10032 A48 2.09934 0.00000 0.00000 0.00000 0.00000 2.09934 A49 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A50 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A51 2.08880 -0.00000 0.00000 -0.00000 -0.00000 2.08879 A52 2.11014 -0.00000 0.00000 -0.00000 -0.00000 2.11013 A53 2.09275 0.00000 0.00000 0.00000 0.00000 2.09275 A54 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A55 2.01600 -0.00000 0.00000 0.00000 0.00000 2.01600 A56 2.11136 0.00000 0.00000 0.00001 0.00001 2.11137 A57 2.15582 0.00000 0.00000 -0.00001 -0.00001 2.15581 A58 1.99289 -0.00000 0.00000 -0.00001 -0.00001 1.99288 A59 1.88084 0.00000 0.00000 0.00001 0.00001 1.88085 A60 1.89792 -0.00000 0.00000 -0.00005 -0.00005 1.89787 A61 1.90540 -0.00000 0.00000 0.00001 0.00001 1.90541 A62 1.91015 0.00000 0.00000 0.00003 0.00003 1.91017 A63 1.87285 0.00000 0.00000 0.00001 0.00001 1.87286 A64 2.10834 0.00000 0.00000 -0.00001 -0.00001 2.10834 A65 2.09967 0.00000 0.00000 0.00001 0.00001 2.09968 A66 2.07430 -0.00000 0.00000 -0.00001 -0.00001 2.07429 A67 2.10450 0.00000 0.00000 0.00000 0.00000 2.10450 A68 2.09194 0.00000 0.00000 0.00001 0.00001 2.09195 A69 2.08674 -0.00000 0.00000 -0.00001 -0.00001 2.08673 A70 2.09728 0.00000 0.00000 0.00000 0.00000 2.09728 A71 2.09103 0.00000 0.00000 0.00001 0.00001 2.09104 A72 2.09486 -0.00000 0.00000 -0.00001 -0.00001 2.09485 A73 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A74 2.09656 -0.00000 0.00000 -0.00001 -0.00001 2.09654 A75 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 A76 2.09450 -0.00000 0.00000 -0.00001 -0.00001 2.09449 A77 2.09759 0.00000 0.00000 0.00001 0.00001 2.09760 A78 2.09110 0.00000 0.00000 -0.00001 -0.00001 2.09110 A79 2.10699 0.00000 0.00000 0.00001 0.00001 2.10700 A80 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08778 A81 2.08842 -0.00000 0.00000 -0.00001 -0.00001 2.08841 A82 2.09369 -0.00000 0.00000 -0.00001 -0.00001 2.09367 A83 2.12179 0.00000 0.00000 0.00000 0.00000 2.12180 A84 2.06755 0.00000 0.00000 0.00001 0.00001 2.06756 A85 2.06854 0.00000 0.00000 0.00003 0.00003 2.06857 A86 2.12472 -0.00000 0.00000 -0.00003 -0.00003 2.12468 A87 2.08541 0.00000 0.00000 0.00001 0.00001 2.08541 A88 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A89 2.08673 0.00000 0.00000 0.00000 0.00000 2.08674 A90 2.09798 0.00000 0.00000 0.00000 0.00000 2.09798 A91 2.09598 -0.00000 0.00000 -0.00000 -0.00000 2.09598 A92 2.09057 -0.00000 0.00000 -0.00001 -0.00001 2.09057 A93 2.09661 0.00000 0.00000 0.00001 0.00001 2.09662 A94 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A95 2.09570 0.00000 0.00000 0.00001 0.00001 2.09570 A96 2.09526 -0.00000 0.00000 -0.00001 -0.00001 2.09526 A97 2.09670 0.00000 0.00000 -0.00000 -0.00000 2.09670 A98 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09727 A99 2.08921 -0.00000 0.00000 0.00000 0.00000 2.08921 A100 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A101 2.09706 -0.00000 0.00000 -0.00001 -0.00001 2.09705 A102 2.08881 0.00000 0.00000 0.00001 0.00001 2.08882 D1 -1.03285 -0.00000 0.00000 -0.00001 -0.00001 -1.03286 D2 1.06064 -0.00000 0.00000 -0.00001 -0.00001 1.06062 D3 -3.11371 -0.00000 0.00000 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-1.02269 0.00000 0.00000 -0.00001 -0.00001 -1.02270 D23 1.06528 0.00000 0.00000 -0.00001 -0.00001 1.06526 D24 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D25 1.05637 -0.00000 0.00000 -0.00002 -0.00002 1.05635 D26 -3.13885 -0.00000 0.00000 -0.00003 -0.00003 -3.13887 D27 -1.05300 -0.00000 0.00000 -0.00002 -0.00002 -1.05302 D28 1.09392 0.00000 0.00000 0.00011 0.00011 1.09403 D29 -1.91351 -0.00000 0.00000 0.00007 0.00007 -1.91344 D30 -1.04609 0.00000 0.00000 0.00011 0.00011 -1.04598 D31 2.22966 -0.00000 0.00000 0.00008 0.00008 2.22974 D32 -3.11704 0.00000 0.00000 0.00012 0.00012 -3.11692 D33 0.15871 -0.00000 0.00000 0.00008 0.00008 0.15880 D34 -3.10978 -0.00000 0.00000 -0.00001 -0.00001 -3.10979 D35 0.00884 0.00000 0.00000 -0.00001 -0.00001 0.00883 D36 -0.09911 0.00000 0.00000 0.00002 0.00002 -0.09909 D37 3.01951 0.00000 0.00000 0.00002 0.00002 3.01953 D38 1.49093 0.00000 0.00000 0.00006 0.00006 1.49099 D39 -0.84069 0.00000 0.00000 0.00008 0.00008 -0.84060 D40 -2.80744 0.00000 0.00000 0.00005 0.00005 -2.80739 D41 -1.62938 -0.00000 0.00000 0.00005 0.00005 -1.62933 D42 2.32219 0.00000 0.00000 0.00008 0.00008 2.32227 D43 0.35543 0.00000 0.00000 0.00005 0.00005 0.35548 D44 -0.05699 -0.00000 0.00000 0.00043 0.00043 -0.05655 D45 3.01960 0.00000 0.00000 0.00043 0.00043 3.02003 D46 2.30584 0.00000 0.00000 0.00044 0.00044 2.30629 D47 -0.90075 0.00000 0.00000 0.00044 0.00044 -0.90031 D48 -1.99709 0.00000 0.00000 0.00044 0.00044 -1.99665 D49 1.07950 0.00000 0.00000 0.00044 0.00044 1.07994 D50 -1.75587 0.00000 0.00000 0.00026 0.00026 -1.75560 D51 1.38810 0.00000 0.00000 0.00003 0.00003 1.38813 D52 2.19051 0.00000 0.00000 0.00029 0.00029 2.19080 D53 -0.94871 0.00000 0.00000 0.00006 0.00006 -0.94866 D54 0.18887 0.00000 0.00000 0.00029 0.00029 0.18917 D55 -2.95035 0.00000 0.00000 0.00006 0.00006 -2.95029 D56 3.08876 0.00000 0.00000 -0.00001 -0.00001 3.08874 D57 -0.05930 0.00000 0.00000 0.00000 0.00000 -0.05930 D58 0.01207 -0.00000 0.00000 -0.00001 -0.00001 0.01206 D59 -3.13599 -0.00000 0.00000 0.00000 0.00000 -3.13598 D60 -3.09618 -0.00000 0.00000 0.00002 0.00002 -3.09617 D61 0.04371 0.00000 0.00000 0.00004 0.00004 0.04376 D62 -0.01683 0.00000 0.00000 0.00002 0.00002 -0.01682 D63 3.12307 0.00000 0.00000 0.00004 0.00004 3.12311 D64 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D65 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D66 -3.13563 -0.00000 0.00000 -0.00002 -0.00002 -3.13564 D67 0.00165 0.00000 0.00000 -0.00001 -0.00001 0.00164 D68 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00676 D69 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13839 D70 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D71 0.00114 -0.00000 0.00000 -0.00001 -0.00001 0.00113 D72 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00205 D73 -3.13248 -0.00000 0.00000 -0.00002 -0.00002 -3.13250 D74 3.14009 0.00000 0.00000 0.00001 0.00001 3.14010 D75 0.00555 -0.00000 0.00000 -0.00001 -0.00001 0.00555 D76 0.00991 0.00000 0.00000 -0.00001 -0.00001 0.00990 D77 -3.13000 -0.00000 0.00000 -0.00003 -0.00003 -3.13003 D78 -3.13871 0.00000 0.00000 0.00001 0.00001 -3.13870 D79 0.00457 -0.00000 0.00000 -0.00002 -0.00002 0.00455 D80 1.11116 0.00000 0.00000 0.00034 0.00034 1.11150 D81 -3.05217 0.00000 0.00000 0.00036 0.00036 -3.05181 D82 -1.02736 0.00000 0.00000 0.00035 0.00035 -1.02701 D83 -2.03287 0.00000 0.00000 0.00058 0.00058 -2.03229 D84 0.08698 0.00000 0.00000 0.00060 0.00060 0.08758 D85 2.11179 0.00000 0.00000 0.00059 0.00059 2.11239 D86 2.90121 -0.00000 0.00000 -0.00025 -0.00025 2.90096 D87 -0.22096 -0.00000 0.00000 -0.00013 -0.00013 -0.22109 D88 -0.23781 -0.00000 0.00000 -0.00050 -0.00050 -0.23832 D89 2.92320 -0.00000 0.00000 -0.00038 -0.00038 2.92282 D90 1.10929 0.00000 0.00000 0.00049 0.00049 1.10978 D91 -2.07770 0.00000 0.00000 0.00048 0.00048 -2.07722 D92 -0.99696 0.00000 0.00000 0.00047 0.00047 -0.99649 D93 2.09924 0.00000 0.00000 0.00046 0.00046 2.09970 D94 -3.04206 -0.00000 0.00000 0.00044 0.00044 -3.04163 D95 0.05413 -0.00000 0.00000 0.00043 0.00043 0.05456 D96 3.09982 -0.00000 0.00000 -0.00000 -0.00000 3.09982 D97 -0.04042 0.00000 0.00000 0.00003 0.00003 -0.04040 D98 0.00298 -0.00000 0.00000 0.00001 0.00001 0.00298 D99 -3.13727 0.00000 0.00000 0.00003 0.00003 -3.13724 D100 -3.09843 0.00000 0.00000 -0.00001 -0.00001 -3.09845 D101 0.03882 0.00000 0.00000 0.00000 0.00000 0.03882 D102 -0.00136 0.00000 0.00000 -0.00002 -0.00002 -0.00138 D103 3.13590 0.00000 0.00000 -0.00001 -0.00001 3.13589 D104 -0.00238 0.00000 0.00000 0.00001 0.00001 -0.00237 D105 -3.14018 0.00000 0.00000 0.00002 0.00002 -3.14016 D106 3.13787 -0.00000 0.00000 -0.00002 -0.00002 3.13785 D107 0.00007 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D108 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D109 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D110 3.13791 -0.00000 0.00000 -0.00002 -0.00002 3.13790 D111 -0.00338 0.00000 0.00000 0.00002 0.00002 -0.00336 D112 0.00148 -0.00000 0.00000 -0.00000 -0.00000 0.00148 D113 3.14093 -0.00000 0.00000 0.00001 0.00001 3.14093 D114 -3.14041 -0.00000 0.00000 -0.00004 -0.00004 -3.14044 D115 -0.00097 -0.00000 0.00000 -0.00002 -0.00002 -0.00099 D116 -0.00086 0.00000 0.00000 0.00002 0.00002 -0.00084 D117 -3.13811 -0.00000 0.00000 0.00001 0.00001 -3.13811 D118 -3.14031 0.00000 0.00000 0.00001 0.00001 -3.14030 D119 0.00562 -0.00000 0.00000 -0.00001 -0.00001 0.00561 D120 2.22146 0.00000 0.00000 0.00029 0.00029 2.22176 D121 -1.02271 0.00000 0.00000 0.00028 0.00028 -1.02243 D122 -0.93895 -0.00000 0.00000 0.00017 0.00017 -0.93877 D123 2.10007 -0.00000 0.00000 0.00016 0.00016 2.10023 D124 3.06555 -0.00000 0.00000 -0.00003 -0.00003 3.06552 D125 -0.07872 -0.00000 0.00000 -0.00003 -0.00003 -0.07875 D126 0.02417 -0.00000 0.00000 -0.00001 -0.00001 0.02416 D127 -3.12011 -0.00000 0.00000 -0.00001 -0.00001 -3.12012 D128 -3.04160 0.00000 0.00000 0.00004 0.00004 -3.04155 D129 0.08560 0.00000 0.00000 0.00003 0.00003 0.08564 D130 -0.00355 0.00000 0.00000 0.00003 0.00003 -0.00352 D131 3.12365 0.00000 0.00000 0.00002 0.00002 3.12367 D132 -0.02547 -0.00000 0.00000 -0.00001 -0.00001 -0.02548 D133 3.12396 0.00000 0.00000 -0.00001 -0.00001 3.12395 D134 3.11882 -0.00000 0.00000 -0.00001 -0.00001 3.11881 D135 -0.01494 -0.00000 0.00000 -0.00001 -0.00001 -0.01494 D136 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D137 -3.13131 0.00000 0.00000 0.00001 0.00001 -3.13129 D138 3.13975 0.00000 0.00000 0.00001 0.00001 3.13976 D139 0.00243 -0.00000 0.00000 0.00000 0.00000 0.00243 D140 0.01459 -0.00000 0.00000 -0.00000 -0.00000 0.01459 D141 -3.12811 -0.00000 0.00000 -0.00000 -0.00000 -3.12811 D142 -3.13127 0.00000 0.00000 0.00000 0.00000 -3.13126 D143 0.00922 0.00000 0.00000 0.00000 0.00000 0.00923 D144 -0.01580 -0.00000 0.00000 -0.00002 -0.00002 -0.01582 D145 3.14012 -0.00000 0.00000 -0.00001 -0.00001 3.14011 D146 3.12690 -0.00000 0.00000 -0.00002 -0.00002 3.12688 D147 -0.00037 -0.00000 0.00000 -0.00001 -0.00001 -0.00038 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003313 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.047047D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,10) 1.534 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0925 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0929 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R15 R(14,58) 1.018 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5535 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2322 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5309 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4857 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0896 -DE/DX = 0.0 ! ! R21 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R22 R(17,22) 1.398 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3933 -DE/DX = 0.0 ! ! R24 R(18,27) 1.082 -DE/DX = 0.0 ! ! R25 R(19,20) 1.39 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3928 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3897 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0836 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4771 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3598 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5162 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0922 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3974 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3945 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3897 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0841 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3938 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0835 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3904 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0834 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3932 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0835 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0846 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5027 -DE/DX = 0.0 ! ! R49 R(43,55) 1.238 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3965 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3965 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3899 -DE/DX = 0.0 ! ! R53 R(45,54) 1.083 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3927 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0832 -DE/DX = 0.0 ! ! R56 R(47,48) 1.3919 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0833 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3911 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0832 -DE/DX = 0.0 ! ! R60 R(49,50) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6661 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6761 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.361 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.627 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.3318 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.0735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8244 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0206 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.646 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.4649 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.073 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.7326 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.5848 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.0989 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.6143 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5904 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.28 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6016 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.0354 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8908 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.1106 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.1688 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5009 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0334 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.7047 -DE/DX = 0.0 ! ! A26 A(1,14,58) 117.8433 -DE/DX = 0.0 ! ! A27 A(15,14,58) 115.0486 -DE/DX = 0.0 ! ! A28 A(14,15,16) 116.9085 -DE/DX = 0.0 ! ! A29 A(14,15,57) 125.1147 -DE/DX = 0.0 ! ! A30 A(16,15,57) 117.9644 -DE/DX = 0.0 ! ! A31 A(15,16,17) 113.453 -DE/DX = 0.0 ! ! A32 A(15,16,28) 116.6086 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.9549 -DE/DX = 0.0 ! ! A34 A(17,16,28) 112.7853 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.1772 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.1589 -DE/DX = 0.0 ! ! A37 A(16,17,18) 122.7109 -DE/DX = 0.0 ! ! A38 A(16,17,22) 118.6739 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5134 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.7044 -DE/DX = 0.0 ! ! A41 A(17,18,27) 120.3315 -DE/DX = 0.0 ! ! A42 A(19,18,27) 118.9631 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.3505 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.5009 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.1482 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.3769 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.3393 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2834 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.1464 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1734 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.6789 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.9018 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.9057 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.1924 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.5084 -DE/DX = 0.0 ! ! A56 A(16,28,43) 120.9725 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.5191 -DE/DX = 0.0 ! ! A58 A(28,29,30) 114.1838 -DE/DX = 0.0 ! ! A59 A(28,29,41) 107.7649 -DE/DX = 0.0 ! ! A60 A(28,29,42) 108.7398 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.1718 -DE/DX = 0.0 ! ! A62 A(30,29,42) 109.4447 -DE/DX = 0.0 ! ! A63 A(41,29,42) 107.3071 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.7989 -DE/DX = 0.0 ! ! A65 A(29,30,35) 120.3029 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8482 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.5789 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.86 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.5611 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.1655 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.808 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.0261 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.6798 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.1232 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.1971 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.0055 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.1835 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.811 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.722 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.6207 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.6568 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.9585 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.5701 -DE/DX = 0.0 ! ! A84 A(44,43,55) 118.4622 -DE/DX = 0.0 ! ! A85 A(43,44,45) 118.5201 -DE/DX = 0.0 ! ! A86 A(43,44,49) 121.7354 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.4855 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.2334 -DE/DX = 0.0 ! ! A89 A(44,45,54) 119.5611 -DE/DX = 0.0 ! ! A90 A(46,45,54) 120.2053 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.0906 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.7807 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1272 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8753 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.075 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0493 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.1319 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.165 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7031 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.1623 -DE/DX = 0.0 ! ! A101 A(44,49,50) 120.1518 -DE/DX = 0.0 ! ! A102 A(48,49,50) 119.6807 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.1786 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.7692 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -178.4035 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 61.8946 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -178.1575 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -57.3302 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 178.4038 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -61.6483 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 59.179 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.4776 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.8635 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 60.1676 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.3752 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.0341 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.9347 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.0879 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 62.5711 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.3978 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.7056 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.663 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 58.8476 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -58.5963 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 61.0351 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -179.4542 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 60.5243 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) -179.8442 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.3336 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 62.6833 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) -109.6318 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -59.9303 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 127.7546 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) -178.5865 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) 9.0984 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -178.1779 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) 0.5059 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) -5.6774 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) 173.0064 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 85.4272 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -48.1629 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) -160.8514 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) -93.3538 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 133.0561 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) 20.3675 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) -3.2403 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) 173.0352 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) 132.1404 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) -51.584 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) -114.3994 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) 61.8762 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -100.5886 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 79.5339 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 125.5234 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -54.354 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) 10.8384 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) -169.039 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 176.972 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) -3.3974 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 0.6908 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) -179.6787 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) -177.3973 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) 2.5072 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) -0.9634 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) 178.9411 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.0235 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) 179.7295 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -179.659 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.0939 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) -0.3871 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.8163 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) 179.8615 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.0649 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 0.1175 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) -179.4789 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.9143 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) 0.3178 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) 0.5674 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) -179.3377 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) -179.8341 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) 0.2607 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 63.6844 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -174.8558 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -58.8432 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -116.4416 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 5.0182 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 121.0308 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) 166.2129 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) -12.6675 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) -13.6545 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) 167.4652 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) 63.5854 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) -119.016 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) -57.0945 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) 120.3041 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) -174.2724 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) 3.1261 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) 177.6066 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) -2.3147 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) 0.1708 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) -179.7505 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) -177.5278 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) 2.2244 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) -0.0789 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) 179.6733 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.1359 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) -179.9182 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) 179.7856 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 0.0033 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.0065 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9745 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) 179.7883 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) -0.1927 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) 0.0848 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.9623 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.9342 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.0567 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.0482 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) -179.8004 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) -179.9261 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) 0.3217 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 127.2974 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -58.5809 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -53.7877 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 120.3341 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 175.6413 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.5123 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 1.384 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.7695 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -174.2682 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 4.9066 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -0.2018 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.973 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) -1.4601 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) 178.9892 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) 178.6944 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) -0.8563 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) 0.346 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) -179.4099 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.8951 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) 0.1392 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) 0.836 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.2274 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) -179.408 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) 0.5286 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) -0.9062 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) 179.9151 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) 179.1569 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) -0.0217 -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 0.215897D+01 0.548755D+01 0.183045D+02 x -0.112214D+00 -0.285219D+00 -0.951388D+00 y 0.375277D-01 0.953858D-01 0.318173D+00 z -0.215572D+01 -0.547930D+01 -0.182770D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.439027D+03 0.650571D+02 0.723858D+02 aniso 0.516177D+02 0.764896D+01 0.851061D+01 xx 0.458732D+03 0.679771D+02 0.756347D+02 yx 0.163863D+02 0.242820D+01 0.270173D+01 yy 0.424544D+03 0.629110D+02 0.699979D+02 zx 0.461112D+01 0.683298D+00 0.760271D+00 zy 0.169027D+02 0.250472D+01 0.278688D+01 zz 0.433805D+03 0.642832D+02 0.715247D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.35826095 -0.59324443 0.23306263 6 -0.18582904 -0.06211030 -2.57049743 1 1.57743584 -0.09003992 -3.64331342 1 -1.45134018 -1.48160971 -3.35896481 1 -1.04856388 1.79861818 -2.80471931 6 1.63931225 -3.17682472 0.55607642 1 2.04055685 -3.54381792 2.54640379 1 0.44510119 -4.69078020 -0.16239075 1 3.42483271 -3.19910326 -0.47909739 6 2.07221559 1.48432851 1.30534983 1 2.47834026 1.15269667 3.30227289 1 3.86142994 1.51507184 0.28199746 1 1.19483094 3.34427924 1.11510097 7 -2.01572766 -0.48879003 1.72509328 6 -4.03251747 -2.00140735 1.47014303 6 -6.33123295 -1.45578577 3.21259714 6 -8.12370550 0.55521386 2.15809438 6 -7.64583638 1.85340917 -0.08286740 6 -9.38865545 3.58380998 -1.03203571 6 -11.63695082 4.04050661 0.24704885 6 -12.13925296 2.74045312 2.47980722 6 -10.40214913 1.00779804 3.41651710 1 -10.83185354 -0.00233094 5.14515643 1 -13.89140871 3.06576784 3.48828218 1 -12.98932502 5.39018205 -0.48834716 1 -8.97572923 4.57882959 -2.77334979 1 -5.90464425 1.53845581 -1.10748268 7 -5.78281020 -1.09953970 5.94291539 6 -6.29134539 -3.31016066 7.56954633 6 -4.66605201 -5.59625123 6.98505185 6 -2.04525738 -5.50689068 7.29524738 6 -0.57350958 -7.63515071 6.84666153 6 -1.70343632 -9.88916042 6.08522983 6 -4.31051408 -9.99816474 5.77627171 6 -5.77991601 -7.86006450 6.22407073 1 -7.81313195 -7.95873855 5.98572756 1 -5.20488683 -11.74211049 5.18376557 1 -0.55488904 -11.54784006 5.73656790 1 1.45645923 -7.54005690 7.09694992 1 -1.14769976 -3.76500658 7.89320598 1 -5.97816632 -2.74056711 9.51589705 1 -8.28343863 -3.81996056 7.39195967 6 -4.87925136 1.13675445 6.82946303 6 -4.88874532 1.66393528 9.61976353 6 -2.63551847 2.42015128 10.76686592 6 -2.60411135 3.08978935 13.30645973 6 -4.83321205 3.06450473 14.70541654 6 -7.09140514 2.35411721 13.55912975 6 -7.11941141 1.63859259 11.02973484 1 -8.88420206 1.08582377 10.15225363 1 -8.83427978 2.35398291 14.63258448 1 -4.81127094 3.60385796 16.68010581 1 -0.84285286 3.64446380 14.18997671 1 -0.91137414 2.47692652 9.66566608 8 -4.07235439 2.79069955 5.38509683 1 -7.35879668 -3.23826602 3.13369957 8 -4.21213870 -3.74779798 -0.05961330 1 -2.25466977 0.99087896 2.93093387 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.215897D+01 0.548755D+01 0.183045D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.215897D+01 0.548755D+01 0.183045D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.439027D+03 0.650571D+02 0.723858D+02 aniso 0.516177D+02 0.764896D+01 0.851061D+01 xx 0.458200D+03 0.678982D+02 0.755470D+02 yx -0.155704D+02 -0.230730D+01 -0.256721D+01 yy 0.425150D+03 0.630007D+02 0.700977D+02 zx -0.561829D+01 -0.832545D+00 -0.926331D+00 zy 0.178889D+02 0.265085D+01 0.294947D+01 zz 0.433732D+03 0.642724D+02 0.715127D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\11- Jul-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C26H28O2N2 Ugi Model CREST 2\\0,1\C,0.1830589481,0.31 61134508,-0.1275429745\C,-0.027488908,0.009173793,1.3638867069\H,0.933 8431568,0.0145050366,1.882502744\H,-0.6742374834,0.7526716867,1.828362 5667\H,-0.4774144105,-0.9776932746,1.49425876\C,0.8517795215,1.6863561 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 2 days 10 hours 9 minutes 18.9 seconds. Elapsed time: 0 days 3 hours 39 minutes 7.7 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 98 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 17:01:54 2025.