Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84223/Gau-1504.inp" -scrdir="/home/scan-user-1/run/84223/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1505. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5828292.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-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=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -- 17 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.19378 -4.74672 4.68099 C 5.16145 -4.57579 5.83367 C 5.81533 -5.58024 6.44395 C 7.1854 -3.78248 3.78822 C 4.64233 -3.677 3.68727 C 5.90608 -3.05594 4.31305 C 5.62067 -3.12538 5.84388 H 6.59639 -5.36313 7.17146 C 5.71215 -7.01109 6.0223 C 6.62718 -7.52957 4.83808 C 7.68199 -5.10453 4.4129 C 7.35583 -6.51205 3.82446 O 8.48215 -5.03974 5.36036 C 4.46037 -2.19095 6.27291 C 6.81653 -2.71414 6.71546 C 5.93079 -8.75901 4.09384 C 6.54909 -9.07431 2.72218 C 6.58128 -7.87055 1.77172 C 6.64142 -6.50266 2.46446 H 7.48519 -7.9554 5.38334 C 8.82491 -7.01865 3.55137 S 4.10381 -8.57835 3.74923 C 3.59347 -10.22484 4.29478 C 4.39466 -10.55621 5.53198 S 6.13839 -10.28369 5.14044 H 4.22432 -5.72934 4.21946 H 3.16409 -4.57049 5.00947 H 8.02013 -3.08243 3.94528 H 7.14228 -3.88446 2.70039 H 3.85698 -2.91938 3.57546 H 4.81419 -4.07932 2.6849 H 5.97598 -2.00918 3.9886 H 4.65349 -7.22376 5.86623 H 5.954 -7.6179 6.90722 H 4.24756 -2.30617 7.34265 H 4.72429 -1.14185 6.09489 H 3.51871 -2.37436 5.74767 H 7.06069 -1.65704 6.55593 H 6.5848 -2.84179 7.77967 H 7.72953 -3.2706 6.52517 H 6.02811 -9.89981 2.21474 H 7.56839 -9.45581 2.85152 H 5.70029 -7.88978 1.11762 H 7.44127 -7.98123 1.09904 H 5.6204 -6.1392 2.58788 H 7.12039 -5.80269 1.76986 H 9.39758 -7.11532 4.48217 H 8.89262 -7.98534 3.05747 H 9.36508 -6.30527 2.91495 H 2.5213 -10.22452 4.51263 H 3.77012 -10.94687 3.49005 H 4.24344 -11.59882 5.82729 H 4.11027 -9.92567 6.38155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 estimate D2E/DX2 ! ! R2 R(1,5) 1.5274 estimate D2E/DX2 ! ! R3 R(1,26) 1.086 estimate D2E/DX2 ! ! R4 R(1,27) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.345 estimate D2E/DX2 ! ! R6 R(2,7) 1.5214 estimate D2E/DX2 ! ! R7 R(3,8) 1.0892 estimate D2E/DX2 ! ! R8 R(3,9) 1.4952 estimate D2E/DX2 ! ! R9 R(4,6) 1.562 estimate D2E/DX2 ! ! R10 R(4,11) 1.5442 estimate D2E/DX2 ! ! R11 R(4,28) 1.1007 estimate D2E/DX2 ! ! R12 R(4,29) 1.0935 estimate D2E/DX2 ! ! R13 R(5,6) 1.5409 estimate D2E/DX2 ! ! R14 R(5,30) 1.0969 estimate D2E/DX2 ! ! R15 R(5,31) 1.0937 estimate D2E/DX2 ! ! R16 R(6,7) 1.5588 estimate D2E/DX2 ! ! R17 R(6,32) 1.0981 estimate D2E/DX2 ! ! R18 R(7,14) 1.5503 estimate D2E/DX2 ! ! R19 R(7,15) 1.5359 estimate D2E/DX2 ! ! R20 R(9,10) 1.5838 estimate D2E/DX2 ! ! R21 R(9,33) 1.091 estimate D2E/DX2 ! ! R22 R(9,34) 1.0999 estimate D2E/DX2 ! ! R23 R(10,12) 1.6105 estimate D2E/DX2 ! ! R24 R(10,16) 1.597 estimate D2E/DX2 ! ! R25 R(10,20) 1.1022 estimate D2E/DX2 ! ! R26 R(11,12) 1.56 estimate D2E/DX2 ! ! R27 R(11,13) 1.2418 estimate D2E/DX2 ! ! R28 R(12,19) 1.5363 estimate D2E/DX2 ! ! R29 R(12,21) 1.5778 estimate D2E/DX2 ! ! R30 R(14,35) 1.0968 estimate D2E/DX2 ! ! R31 R(14,36) 1.0963 estimate D2E/DX2 ! ! R32 R(14,37) 1.0937 estimate D2E/DX2 ! ! R33 R(15,38) 1.0966 estimate D2E/DX2 ! ! R34 R(15,39) 1.0966 estimate D2E/DX2 ! ! R35 R(15,40) 1.086 estimate D2E/DX2 ! ! R36 R(16,17) 1.5373 estimate D2E/DX2 ! ! R37 R(16,22) 1.868 estimate D2E/DX2 ! ! R38 R(16,25) 1.8609 estimate D2E/DX2 ! ! R39 R(17,18) 1.5341 estimate D2E/DX2 ! ! R40 R(17,41) 1.1002 estimate D2E/DX2 ! ! R41 R(17,42) 1.096 estimate D2E/DX2 ! ! R42 R(18,19) 1.5345 estimate D2E/DX2 ! ! R43 R(18,43) 1.0974 estimate D2E/DX2 ! ! R44 R(18,44) 1.0974 estimate D2E/DX2 ! ! R45 R(19,45) 1.0908 estimate D2E/DX2 ! ! R46 R(19,46) 1.0963 estimate D2E/DX2 ! ! R47 R(21,47) 1.0971 estimate D2E/DX2 ! ! R48 R(21,48) 1.0877 estimate D2E/DX2 ! ! R49 R(21,49) 1.0981 estimate D2E/DX2 ! ! R50 R(22,23) 1.808 estimate D2E/DX2 ! ! R51 R(23,24) 1.5108 estimate D2E/DX2 ! ! R52 R(23,50) 1.0941 estimate D2E/DX2 ! ! R53 R(23,51) 1.0955 estimate D2E/DX2 ! ! R54 R(24,25) 1.8078 estimate D2E/DX2 ! ! R55 R(24,52) 1.0941 estimate D2E/DX2 ! ! R56 R(24,53) 1.0955 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.2062 estimate D2E/DX2 ! ! A2 A(2,1,26) 114.0502 estimate D2E/DX2 ! ! A3 A(2,1,27) 110.7492 estimate D2E/DX2 ! ! A4 A(5,1,26) 110.4213 estimate D2E/DX2 ! ! A5 A(5,1,27) 111.0127 estimate D2E/DX2 ! ! A6 A(26,1,27) 107.4285 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8635 estimate D2E/DX2 ! ! A8 A(1,2,7) 107.7896 estimate D2E/DX2 ! ! A9 A(3,2,7) 124.207 estimate D2E/DX2 ! ! A10 A(2,3,8) 120.1867 estimate D2E/DX2 ! ! A11 A(2,3,9) 123.5838 estimate D2E/DX2 ! ! A12 A(8,3,9) 115.3763 estimate D2E/DX2 ! ! A13 A(6,4,11) 121.7127 estimate D2E/DX2 ! ! A14 A(6,4,28) 106.1018 estimate D2E/DX2 ! ! A15 A(6,4,29) 110.2029 estimate D2E/DX2 ! ! A16 A(11,4,28) 104.0581 estimate D2E/DX2 ! ! A17 A(11,4,29) 109.5897 estimate D2E/DX2 ! ! A18 A(28,4,29) 103.3667 estimate D2E/DX2 ! ! A19 A(1,5,6) 105.0053 estimate D2E/DX2 ! ! A20 A(1,5,30) 109.8631 estimate D2E/DX2 ! ! A21 A(1,5,31) 112.6307 estimate D2E/DX2 ! ! A22 A(6,5,30) 110.4994 estimate D2E/DX2 ! ! A23 A(6,5,31) 113.0538 estimate D2E/DX2 ! ! A24 A(30,5,31) 105.852 estimate D2E/DX2 ! ! A25 A(4,6,5) 110.3516 estimate D2E/DX2 ! ! A26 A(4,6,7) 117.3362 estimate D2E/DX2 ! ! A27 A(4,6,32) 106.9756 estimate D2E/DX2 ! ! A28 A(5,6,7) 103.3391 estimate D2E/DX2 ! ! A29 A(5,6,32) 108.4462 estimate D2E/DX2 ! ! A30 A(7,6,32) 110.1383 estimate D2E/DX2 ! ! A31 A(2,7,6) 95.2295 estimate D2E/DX2 ! ! A32 A(2,7,14) 110.5214 estimate D2E/DX2 ! ! A33 A(2,7,15) 119.61 estimate D2E/DX2 ! ! A34 A(6,7,14) 112.4553 estimate D2E/DX2 ! ! A35 A(6,7,15) 113.7549 estimate D2E/DX2 ! ! A36 A(14,7,15) 105.326 estimate D2E/DX2 ! ! A37 A(3,9,10) 118.9628 estimate D2E/DX2 ! ! A38 A(3,9,33) 107.0872 estimate D2E/DX2 ! ! A39 A(3,9,34) 106.6117 estimate D2E/DX2 ! ! A40 A(10,9,33) 112.9438 estimate D2E/DX2 ! ! A41 A(10,9,34) 107.0927 estimate D2E/DX2 ! ! A42 A(33,9,34) 102.7624 estimate D2E/DX2 ! ! A43 A(9,10,12) 121.6784 estimate D2E/DX2 ! ! A44 A(9,10,16) 110.3978 estimate D2E/DX2 ! ! A45 A(9,10,20) 101.9073 estimate D2E/DX2 ! ! A46 A(12,10,16) 112.9779 estimate D2E/DX2 ! ! A47 A(12,10,20) 101.7272 estimate D2E/DX2 ! ! A48 A(16,10,20) 105.8175 estimate D2E/DX2 ! ! A49 A(4,11,12) 123.5457 estimate D2E/DX2 ! ! A50 A(4,11,13) 118.1106 estimate D2E/DX2 ! ! A51 A(12,11,13) 118.0062 estimate D2E/DX2 ! ! A52 A(10,12,11) 115.2915 estimate D2E/DX2 ! ! A53 A(10,12,19) 110.5263 estimate D2E/DX2 ! ! A54 A(10,12,21) 109.1074 estimate D2E/DX2 ! ! A55 A(11,12,19) 115.1905 estimate D2E/DX2 ! ! A56 A(11,12,21) 99.2249 estimate D2E/DX2 ! ! A57 A(19,12,21) 106.3635 estimate D2E/DX2 ! ! A58 A(7,14,35) 110.5983 estimate D2E/DX2 ! ! A59 A(7,14,36) 110.5888 estimate D2E/DX2 ! ! A60 A(7,14,37) 114.2296 estimate D2E/DX2 ! ! A61 A(35,14,36) 107.795 estimate D2E/DX2 ! ! A62 A(35,14,37) 106.4824 estimate D2E/DX2 ! ! A63 A(36,14,37) 106.8429 estimate D2E/DX2 ! ! A64 A(7,15,38) 110.4214 estimate D2E/DX2 ! ! A65 A(7,15,39) 110.7947 estimate D2E/DX2 ! ! A66 A(7,15,40) 114.7054 estimate D2E/DX2 ! ! A67 A(38,15,39) 107.4842 estimate D2E/DX2 ! ! A68 A(38,15,40) 106.3355 estimate D2E/DX2 ! ! A69 A(39,15,40) 106.7412 estimate D2E/DX2 ! ! A70 A(10,16,17) 113.4742 estimate D2E/DX2 ! ! A71 A(10,16,22) 115.9775 estimate D2E/DX2 ! ! A72 A(10,16,25) 108.6629 estimate D2E/DX2 ! ! A73 A(17,16,22) 104.3954 estimate D2E/DX2 ! ! A74 A(17,16,25) 106.7925 estimate D2E/DX2 ! ! A75 A(22,16,25) 106.9839 estimate D2E/DX2 ! ! A76 A(16,17,18) 113.5979 estimate D2E/DX2 ! ! A77 A(16,17,41) 112.0235 estimate D2E/DX2 ! ! A78 A(16,17,42) 109.8863 estimate D2E/DX2 ! ! A79 A(18,17,41) 108.2367 estimate D2E/DX2 ! ! A80 A(18,17,42) 109.0703 estimate D2E/DX2 ! ! A81 A(41,17,42) 103.5123 estimate D2E/DX2 ! ! A82 A(17,18,19) 114.8729 estimate D2E/DX2 ! ! A83 A(17,18,43) 109.7964 estimate D2E/DX2 ! ! A84 A(17,18,44) 108.486 estimate D2E/DX2 ! ! A85 A(19,18,43) 108.4308 estimate D2E/DX2 ! ! A86 A(19,18,44) 109.6282 estimate D2E/DX2 ! ! A87 A(43,18,44) 105.1876 estimate D2E/DX2 ! ! A88 A(12,19,18) 114.3577 estimate D2E/DX2 ! ! A89 A(12,19,45) 109.704 estimate D2E/DX2 ! ! A90 A(12,19,46) 111.2004 estimate D2E/DX2 ! ! A91 A(18,19,45) 108.1454 estimate D2E/DX2 ! ! A92 A(18,19,46) 107.4734 estimate D2E/DX2 ! ! A93 A(45,19,46) 105.5391 estimate D2E/DX2 ! ! A94 A(12,21,47) 111.5588 estimate D2E/DX2 ! ! A95 A(12,21,48) 114.9565 estimate D2E/DX2 ! ! A96 A(12,21,49) 110.4725 estimate D2E/DX2 ! ! A97 A(47,21,48) 105.929 estimate D2E/DX2 ! ! A98 A(47,21,49) 106.9891 estimate D2E/DX2 ! ! A99 A(48,21,49) 106.4755 estimate D2E/DX2 ! ! A100 A(16,22,23) 97.6043 estimate D2E/DX2 ! ! A101 A(22,23,24) 107.2867 estimate D2E/DX2 ! ! A102 A(22,23,50) 109.6592 estimate D2E/DX2 ! ! A103 A(22,23,51) 109.453 estimate D2E/DX2 ! ! A104 A(24,23,50) 110.8981 estimate D2E/DX2 ! ! A105 A(24,23,51) 111.8073 estimate D2E/DX2 ! ! A106 A(50,23,51) 107.727 estimate D2E/DX2 ! ! A107 A(23,24,25) 107.5235 estimate D2E/DX2 ! ! A108 A(23,24,52) 110.9007 estimate D2E/DX2 ! ! A109 A(23,24,53) 111.7867 estimate D2E/DX2 ! ! A110 A(25,24,52) 109.5979 estimate D2E/DX2 ! ! A111 A(25,24,53) 109.3646 estimate D2E/DX2 ! ! A112 A(52,24,53) 107.6539 estimate D2E/DX2 ! ! A113 A(16,25,24) 97.9154 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -133.0089 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 27.5697 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -13.1944 estimate D2E/DX2 ! ! D4 D(26,1,2,7) 147.3842 estimate D2E/DX2 ! ! D5 D(27,1,2,3) 108.1251 estimate D2E/DX2 ! ! D6 D(27,1,2,7) -91.2962 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 4.3593 estimate D2E/DX2 ! ! D8 D(2,1,5,30) -114.4785 estimate D2E/DX2 ! ! D9 D(2,1,5,31) 127.794 estimate D2E/DX2 ! ! D10 D(26,1,5,6) -117.9202 estimate D2E/DX2 ! ! D11 D(26,1,5,30) 123.242 estimate D2E/DX2 ! ! D12 D(26,1,5,31) 5.5145 estimate D2E/DX2 ! ! D13 D(27,1,5,6) 123.0422 estimate D2E/DX2 ! ! D14 D(27,1,5,30) 4.2044 estimate D2E/DX2 ! ! D15 D(27,1,5,31) -113.5231 estimate D2E/DX2 ! ! D16 D(1,2,3,8) 171.4942 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 2.5674 estimate D2E/DX2 ! ! D18 D(7,2,3,8) 14.0039 estimate D2E/DX2 ! ! D19 D(7,2,3,9) -154.9228 estimate D2E/DX2 ! ! D20 D(1,2,7,6) -46.4583 estimate D2E/DX2 ! ! D21 D(1,2,7,14) 69.8888 estimate D2E/DX2 ! ! D22 D(1,2,7,15) -167.6086 estimate D2E/DX2 ! ! D23 D(3,2,7,6) 114.2789 estimate D2E/DX2 ! ! D24 D(3,2,7,14) -129.374 estimate D2E/DX2 ! ! D25 D(3,2,7,15) -6.8714 estimate D2E/DX2 ! ! D26 D(2,3,9,10) 83.5585 estimate D2E/DX2 ! ! D27 D(2,3,9,33) -45.9548 estimate D2E/DX2 ! ! D28 D(2,3,9,34) -155.3986 estimate D2E/DX2 ! ! D29 D(8,3,9,10) -85.8533 estimate D2E/DX2 ! ! D30 D(8,3,9,33) 144.6333 estimate D2E/DX2 ! ! D31 D(8,3,9,34) 35.1896 estimate D2E/DX2 ! ! D32 D(11,4,6,5) -82.8081 estimate D2E/DX2 ! ! D33 D(11,4,6,7) 35.1457 estimate D2E/DX2 ! ! D34 D(11,4,6,32) 159.4112 estimate D2E/DX2 ! ! D35 D(28,4,6,5) 158.7954 estimate D2E/DX2 ! ! D36 D(28,4,6,7) -83.2508 estimate D2E/DX2 ! ! D37 D(28,4,6,32) 41.0146 estimate D2E/DX2 ! ! D38 D(29,4,6,5) 47.534 estimate D2E/DX2 ! ! D39 D(29,4,6,7) 165.4879 estimate D2E/DX2 ! ! D40 D(29,4,6,32) -70.2467 estimate D2E/DX2 ! ! D41 D(6,4,11,12) 96.8586 estimate D2E/DX2 ! ! D42 D(6,4,11,13) -89.9564 estimate D2E/DX2 ! ! D43 D(28,4,11,12) -143.7471 estimate D2E/DX2 ! ! D44 D(28,4,11,13) 29.4379 estimate D2E/DX2 ! ! D45 D(29,4,11,12) -33.7436 estimate D2E/DX2 ! ! D46 D(29,4,11,13) 139.4414 estimate D2E/DX2 ! ! D47 D(1,5,6,4) 92.7416 estimate D2E/DX2 ! ! D48 D(1,5,6,7) -33.509 estimate D2E/DX2 ! ! D49 D(1,5,6,32) -150.3866 estimate D2E/DX2 ! ! D50 D(30,5,6,4) -148.8492 estimate D2E/DX2 ! ! D51 D(30,5,6,7) 84.9002 estimate D2E/DX2 ! ! D52 D(30,5,6,32) -31.9774 estimate D2E/DX2 ! ! D53 D(31,5,6,4) -30.4218 estimate D2E/DX2 ! ! D54 D(31,5,6,7) -156.6724 estimate D2E/DX2 ! ! D55 D(31,5,6,32) 86.45 estimate D2E/DX2 ! ! D56 D(4,6,7,2) -74.2368 estimate D2E/DX2 ! ! D57 D(4,6,7,14) 171.0086 estimate D2E/DX2 ! ! D58 D(4,6,7,15) 51.3804 estimate D2E/DX2 ! ! D59 D(5,6,7,2) 47.4264 estimate D2E/DX2 ! ! D60 D(5,6,7,14) -67.3282 estimate D2E/DX2 ! ! D61 D(5,6,7,15) 173.0437 estimate D2E/DX2 ! ! D62 D(32,6,7,2) 163.1044 estimate D2E/DX2 ! ! D63 D(32,6,7,14) 48.3498 estimate D2E/DX2 ! ! D64 D(32,6,7,15) -71.2783 estimate D2E/DX2 ! ! D65 D(2,7,14,35) 71.6837 estimate D2E/DX2 ! ! D66 D(2,7,14,36) -168.9793 estimate D2E/DX2 ! ! D67 D(2,7,14,37) -48.417 estimate D2E/DX2 ! ! D68 D(6,7,14,35) 176.7543 estimate D2E/DX2 ! ! D69 D(6,7,14,36) -63.9087 estimate D2E/DX2 ! ! D70 D(6,7,14,37) 56.6536 estimate D2E/DX2 ! ! D71 D(15,7,14,35) -58.8284 estimate D2E/DX2 ! ! D72 D(15,7,14,36) 60.5085 estimate D2E/DX2 ! ! D73 D(15,7,14,37) -178.9291 estimate D2E/DX2 ! ! D74 D(2,7,15,38) 176.0446 estimate D2E/DX2 ! ! D75 D(2,7,15,39) -64.9873 estimate D2E/DX2 ! ! D76 D(2,7,15,40) 55.9352 estimate D2E/DX2 ! ! D77 D(6,7,15,38) 64.6579 estimate D2E/DX2 ! ! D78 D(6,7,15,39) -176.374 estimate D2E/DX2 ! ! D79 D(6,7,15,40) -55.4515 estimate D2E/DX2 ! ! D80 D(14,7,15,38) -58.9375 estimate D2E/DX2 ! ! D81 D(14,7,15,39) 60.0306 estimate D2E/DX2 ! ! D82 D(14,7,15,40) -179.0469 estimate D2E/DX2 ! ! D83 D(3,9,10,12) -16.844 estimate D2E/DX2 ! ! D84 D(3,9,10,16) -152.8059 estimate D2E/DX2 ! ! D85 D(3,9,10,20) 95.1317 estimate D2E/DX2 ! ! D86 D(33,9,10,12) 109.952 estimate D2E/DX2 ! ! D87 D(33,9,10,16) -26.0099 estimate D2E/DX2 ! ! D88 D(33,9,10,20) -138.0723 estimate D2E/DX2 ! ! D89 D(34,9,10,12) -137.6436 estimate D2E/DX2 ! ! D90 D(34,9,10,16) 86.3945 estimate D2E/DX2 ! ! D91 D(34,9,10,20) -25.6679 estimate D2E/DX2 ! ! D92 D(9,10,12,11) 27.7485 estimate D2E/DX2 ! ! D93 D(9,10,12,19) -105.0623 estimate D2E/DX2 ! ! D94 D(9,10,12,21) 138.3175 estimate D2E/DX2 ! ! D95 D(16,10,12,11) 162.7004 estimate D2E/DX2 ! ! D96 D(16,10,12,19) 29.8895 estimate D2E/DX2 ! ! D97 D(16,10,12,21) -86.7306 estimate D2E/DX2 ! ! D98 D(20,10,12,11) -84.3204 estimate D2E/DX2 ! ! D99 D(20,10,12,19) 142.8688 estimate D2E/DX2 ! ! D100 D(20,10,12,21) 26.2486 estimate D2E/DX2 ! ! D101 D(9,10,16,17) 164.346 estimate D2E/DX2 ! ! D102 D(9,10,16,22) 43.475 estimate D2E/DX2 ! ! D103 D(9,10,16,25) -77.025 estimate D2E/DX2 ! ! D104 D(12,10,16,17) 24.3282 estimate D2E/DX2 ! ! D105 D(12,10,16,22) -96.5427 estimate D2E/DX2 ! ! D106 D(12,10,16,25) 142.9572 estimate D2E/DX2 ! ! D107 D(20,10,16,17) -86.1336 estimate D2E/DX2 ! ! D108 D(20,10,16,22) 152.9954 estimate D2E/DX2 ! ! D109 D(20,10,16,25) 32.4954 estimate D2E/DX2 ! ! D110 D(4,11,12,10) -123.3187 estimate D2E/DX2 ! ! D111 D(4,11,12,19) 7.2849 estimate D2E/DX2 ! ! D112 D(4,11,12,21) 120.352 estimate D2E/DX2 ! ! D113 D(13,11,12,10) 63.4896 estimate D2E/DX2 ! ! D114 D(13,11,12,19) -165.9068 estimate D2E/DX2 ! ! D115 D(13,11,12,21) -52.8396 estimate D2E/DX2 ! ! D116 D(10,12,19,18) -58.8416 estimate D2E/DX2 ! ! D117 D(10,12,19,45) 62.8439 estimate D2E/DX2 ! ! D118 D(10,12,19,46) 179.2114 estimate D2E/DX2 ! ! D119 D(11,12,19,18) 168.2962 estimate D2E/DX2 ! ! D120 D(11,12,19,45) -70.0183 estimate D2E/DX2 ! ! D121 D(11,12,19,46) 46.3492 estimate D2E/DX2 ! ! D122 D(21,12,19,18) 59.4671 estimate D2E/DX2 ! ! D123 D(21,12,19,45) -178.8474 estimate D2E/DX2 ! ! D124 D(21,12,19,46) -62.4798 estimate D2E/DX2 ! ! D125 D(10,12,21,47) -57.3777 estimate D2E/DX2 ! ! D126 D(10,12,21,48) 63.2429 estimate D2E/DX2 ! ! D127 D(10,12,21,49) -176.2498 estimate D2E/DX2 ! ! D128 D(11,12,21,47) 63.5743 estimate D2E/DX2 ! ! D129 D(11,12,21,48) -175.805 estimate D2E/DX2 ! ! D130 D(11,12,21,49) -55.2977 estimate D2E/DX2 ! ! D131 D(19,12,21,47) -176.6176 estimate D2E/DX2 ! ! D132 D(19,12,21,48) -55.9969 estimate D2E/DX2 ! ! D133 D(19,12,21,49) 64.5104 estimate D2E/DX2 ! ! D134 D(10,16,17,18) -54.8463 estimate D2E/DX2 ! ! D135 D(10,16,17,41) -177.8769 estimate D2E/DX2 ! ! D136 D(10,16,17,42) 67.6449 estimate D2E/DX2 ! ! D137 D(22,16,17,18) 72.3455 estimate D2E/DX2 ! ! D138 D(22,16,17,41) -50.6851 estimate D2E/DX2 ! ! D139 D(22,16,17,42) -165.1633 estimate D2E/DX2 ! ! D140 D(25,16,17,18) -174.5468 estimate D2E/DX2 ! ! D141 D(25,16,17,41) 62.4226 estimate D2E/DX2 ! ! D142 D(25,16,17,42) -52.0556 estimate D2E/DX2 ! ! D143 D(10,16,22,23) -134.5915 estimate D2E/DX2 ! ! D144 D(17,16,22,23) 99.7798 estimate D2E/DX2 ! ! D145 D(25,16,22,23) -13.1912 estimate D2E/DX2 ! ! D146 D(10,16,25,24) 114.6688 estimate D2E/DX2 ! ! D147 D(17,16,25,24) -122.5727 estimate D2E/DX2 ! ! D148 D(22,16,25,24) -11.2453 estimate D2E/DX2 ! ! D149 D(16,17,18,19) 27.376 estimate D2E/DX2 ! ! D150 D(16,17,18,43) -95.1205 estimate D2E/DX2 ! ! D151 D(16,17,18,44) 150.428 estimate D2E/DX2 ! ! D152 D(41,17,18,19) 152.4606 estimate D2E/DX2 ! ! D153 D(41,17,18,43) 29.9641 estimate D2E/DX2 ! ! D154 D(41,17,18,44) -84.4874 estimate D2E/DX2 ! ! D155 D(42,17,18,19) -95.5644 estimate D2E/DX2 ! ! D156 D(42,17,18,43) 141.9391 estimate D2E/DX2 ! ! D157 D(42,17,18,44) 27.4876 estimate D2E/DX2 ! ! D158 D(17,18,19,12) 29.8294 estimate D2E/DX2 ! ! D159 D(17,18,19,45) -92.7077 estimate D2E/DX2 ! ! D160 D(17,18,19,46) 153.7942 estimate D2E/DX2 ! ! D161 D(43,18,19,12) 153.0585 estimate D2E/DX2 ! ! D162 D(43,18,19,45) 30.5214 estimate D2E/DX2 ! ! D163 D(43,18,19,46) -82.9767 estimate D2E/DX2 ! ! D164 D(44,18,19,12) -92.609 estimate D2E/DX2 ! ! D165 D(44,18,19,45) 144.8539 estimate D2E/DX2 ! ! D166 D(44,18,19,46) 31.3558 estimate D2E/DX2 ! ! D167 D(16,22,23,24) 39.4983 estimate D2E/DX2 ! ! D168 D(16,22,23,50) 160.0213 estimate D2E/DX2 ! ! D169 D(16,22,23,51) -82.004 estimate D2E/DX2 ! ! D170 D(22,23,24,25) -51.6971 estimate D2E/DX2 ! ! D171 D(22,23,24,52) -171.505 estimate D2E/DX2 ! ! D172 D(22,23,24,53) 68.3471 estimate D2E/DX2 ! ! D173 D(50,23,24,25) -171.4313 estimate D2E/DX2 ! ! D174 D(50,23,24,52) 68.7608 estimate D2E/DX2 ! ! D175 D(50,23,24,53) -51.3871 estimate D2E/DX2 ! ! D176 D(51,23,24,25) 68.3157 estimate D2E/DX2 ! ! D177 D(51,23,24,52) -51.4921 estimate D2E/DX2 ! ! D178 D(51,23,24,53) -171.6401 estimate D2E/DX2 ! ! D179 D(23,24,25,16) 38.332 estimate D2E/DX2 ! ! D180 D(52,24,25,16) 158.965 estimate D2E/DX2 ! ! D181 D(53,24,25,16) -83.2371 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.589139 -1.563004 1.106793 2 6 0 2.058466 -1.297374 -0.308639 3 6 0 1.249066 -1.039080 -1.351268 4 6 0 2.665740 1.480171 0.600229 5 6 0 2.501573 -0.674091 1.949572 6 6 0 3.345820 0.112827 0.928599 7 6 0 3.525006 -0.897553 -0.244750 8 1 0 1.668889 -0.723243 -2.305447 9 6 0 -0.237376 -0.925137 -1.236047 10 6 0 -0.868020 0.455780 -0.784568 11 6 0 1.532636 1.593436 -0.442790 12 6 0 0.017198 1.597232 -0.072403 13 8 0 1.844768 1.815559 -1.624048 14 6 0 4.403022 -2.113010 0.149297 15 6 0 4.201399 -0.292920 -1.484009 16 6 0 -2.273441 0.216997 -0.064742 17 6 0 -2.767981 1.434942 0.732251 18 6 0 -1.757382 1.941910 1.769133 19 6 0 -0.288065 1.655312 1.432094 20 1 0 -1.102732 0.926144 -1.753325 21 6 0 -0.383756 3.004729 -0.661984 22 16 0 -2.337621 -1.194631 1.156911 23 6 0 -3.901214 -1.916540 0.606432 24 6 0 -3.924677 -1.839695 -0.902183 25 16 0 -3.557379 -0.131435 -1.365978 26 1 0 0.547375 -1.311170 1.282265 27 1 0 1.719744 -2.618640 1.367161 28 1 0 3.461011 2.128955 0.202567 29 1 0 2.366182 1.984213 1.523181 30 1 0 3.146073 -1.295838 2.583066 31 1 0 1.944467 -0.027610 2.633559 32 1 0 4.318950 0.339916 1.383910 33 1 0 -0.577361 -1.766318 -0.630100 34 1 0 -0.648585 -1.159073 -2.229010 35 1 0 4.461643 -2.830960 -0.677758 36 1 0 5.423777 -1.790624 0.386110 37 1 0 4.036796 -2.668705 1.017238 38 1 0 5.231371 0.003159 -1.251591 39 1 0 4.245005 -1.024577 -2.299676 40 1 0 3.712016 0.590934 -1.882422 41 1 0 -3.718264 1.232165 1.248206 42 1 0 -3.018244 2.252554 0.046597 43 1 0 -1.980118 1.503775 2.750349 44 1 0 -1.902321 3.022171 1.897039 45 1 0 -0.010200 0.710213 1.900491 46 1 0 0.319191 2.419879 1.930609 47 1 0 -0.254957 3.037151 -1.751041 48 1 0 -1.412103 3.304992 -0.473948 49 1 0 0.253081 3.793441 -0.239969 50 1 0 -3.966841 -2.954715 0.945389 51 1 0 -4.735268 -1.365843 1.054996 52 1 0 -4.906953 -2.122760 -1.292207 53 1 0 -3.182677 -2.506573 -1.354884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155311 0.1699791 0.1548201 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2546.0709401633 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2545.9905976401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.55D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2307 1724. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2626 1475. Error on total polarization charges = 0.01130 SCF Done: E(RB3LYP) = -1651.85209597 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0067 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87579 -88.87552 -19.13222 -10.27921 -10.25976 Alpha occ. eigenvalues -- -10.22381 -10.22256 -10.21392 -10.21356 -10.19613 Alpha occ. eigenvalues -- -10.19435 -10.18926 -10.18832 -10.18258 -10.18151 Alpha occ. eigenvalues -- -10.17907 -10.17895 -10.17533 -10.17422 -10.17366 Alpha occ. eigenvalues -- -10.17108 -10.17059 -10.16125 -7.93749 -7.93708 Alpha occ. eigenvalues -- -5.90262 -5.90221 -5.89910 -5.89868 -5.89190 Alpha occ. eigenvalues -- -5.89154 -1.02523 -0.87010 -0.86033 -0.82891 Alpha occ. eigenvalues -- -0.78542 -0.77511 -0.75797 -0.75278 -0.73744 Alpha occ. eigenvalues -- -0.73015 -0.69708 -0.67999 -0.67141 -0.65501 Alpha occ. eigenvalues -- -0.64446 -0.61842 -0.59613 -0.58972 -0.58151 Alpha occ. eigenvalues -- -0.55302 -0.52310 -0.49801 -0.49282 -0.48843 Alpha occ. eigenvalues -- -0.48392 -0.47723 -0.46894 -0.46074 -0.45582 Alpha occ. eigenvalues -- -0.44417 -0.43912 -0.43349 -0.42385 -0.41522 Alpha occ. eigenvalues -- -0.41291 -0.40489 -0.39837 -0.39471 -0.39128 Alpha occ. eigenvalues -- -0.38904 -0.38370 -0.37862 -0.36721 -0.36521 Alpha occ. eigenvalues -- -0.36199 -0.35855 -0.35361 -0.35246 -0.34789 Alpha occ. eigenvalues -- -0.33720 -0.33307 -0.32891 -0.32545 -0.31684 Alpha occ. eigenvalues -- -0.31376 -0.30767 -0.30498 -0.30026 -0.29366 Alpha occ. eigenvalues -- -0.28695 -0.24038 -0.23083 -0.22952 -0.21932 Alpha virt. eigenvalues -- -0.02591 -0.00186 0.01865 0.04204 0.05984 Alpha virt. eigenvalues -- 0.06783 0.07904 0.08817 0.09715 0.10422 Alpha virt. eigenvalues -- 0.11061 0.11948 0.12088 0.12627 0.13354 Alpha virt. eigenvalues -- 0.13536 0.14252 0.14385 0.14548 0.15587 Alpha virt. eigenvalues -- 0.15823 0.16290 0.16721 0.17047 0.17246 Alpha virt. eigenvalues -- 0.17875 0.18214 0.18403 0.19207 0.19550 Alpha virt. eigenvalues -- 0.19700 0.20090 0.20620 0.20952 0.21776 Alpha virt. eigenvalues -- 0.22149 0.22940 0.23022 0.23509 0.23928 Alpha virt. eigenvalues -- 0.24291 0.24609 0.25277 0.25788 0.26255 Alpha virt. eigenvalues -- 0.26600 0.27351 0.28328 0.29024 0.29684 Alpha virt. eigenvalues -- 0.31375 0.31586 0.32028 0.34093 0.35531 Alpha virt. eigenvalues -- 0.35996 0.37036 0.37380 0.38492 0.39879 Alpha virt. eigenvalues -- 0.40643 0.41775 0.43382 0.45014 0.45847 Alpha virt. eigenvalues -- 0.47048 0.47774 0.48650 0.49594 0.50660 Alpha virt. eigenvalues -- 0.51838 0.52448 0.53339 0.53511 0.54626 Alpha virt. eigenvalues -- 0.55436 0.56356 0.56929 0.58105 0.58193 Alpha virt. eigenvalues -- 0.58907 0.59827 0.60449 0.60999 0.61851 Alpha virt. eigenvalues -- 0.62162 0.63109 0.63575 0.63882 0.64809 Alpha virt. eigenvalues -- 0.65547 0.66784 0.67018 0.68155 0.68826 Alpha virt. eigenvalues -- 0.69559 0.70114 0.70597 0.70870 0.72508 Alpha virt. eigenvalues -- 0.72885 0.73360 0.74797 0.75782 0.76638 Alpha virt. eigenvalues -- 0.77049 0.77319 0.78313 0.79596 0.80428 Alpha virt. eigenvalues -- 0.80938 0.81579 0.81924 0.82117 0.83357 Alpha virt. eigenvalues -- 0.83586 0.84341 0.84747 0.85186 0.85533 Alpha virt. eigenvalues -- 0.86132 0.86438 0.86583 0.87522 0.87975 Alpha virt. eigenvalues -- 0.88152 0.88592 0.88977 0.89679 0.90050 Alpha virt. eigenvalues -- 0.90092 0.90777 0.91329 0.91854 0.92074 Alpha virt. eigenvalues -- 0.92718 0.92975 0.93381 0.93530 0.94108 Alpha virt. eigenvalues -- 0.95041 0.95791 0.96027 0.96660 0.97373 Alpha virt. eigenvalues -- 0.97787 0.97922 0.98451 0.99229 1.00278 Alpha virt. eigenvalues -- 1.00610 1.01451 1.02877 1.03720 1.04140 Alpha virt. eigenvalues -- 1.04909 1.05100 1.06983 1.08003 1.09371 Alpha virt. eigenvalues -- 1.10177 1.11991 1.12324 1.13241 1.16842 Alpha virt. eigenvalues -- 1.17446 1.19084 1.21196 1.22178 1.23266 Alpha virt. eigenvalues -- 1.25368 1.26817 1.29270 1.31852 1.32325 Alpha virt. eigenvalues -- 1.34175 1.37253 1.37856 1.38982 1.41374 Alpha virt. eigenvalues -- 1.42470 1.43346 1.44083 1.45146 1.46608 Alpha virt. eigenvalues -- 1.47968 1.49073 1.50030 1.51347 1.53333 Alpha virt. eigenvalues -- 1.54034 1.56540 1.58029 1.59003 1.60599 Alpha virt. eigenvalues -- 1.62577 1.63513 1.64245 1.65695 1.67123 Alpha virt. eigenvalues -- 1.67986 1.69820 1.70442 1.71523 1.72058 Alpha virt. eigenvalues -- 1.72904 1.73861 1.74821 1.76176 1.77278 Alpha virt. eigenvalues -- 1.78473 1.79083 1.80819 1.81633 1.82497 Alpha virt. eigenvalues -- 1.83005 1.83693 1.84511 1.84729 1.85746 Alpha virt. eigenvalues -- 1.86735 1.87988 1.88952 1.89190 1.90243 Alpha virt. eigenvalues -- 1.91371 1.91758 1.92478 1.92928 1.93429 Alpha virt. eigenvalues -- 1.93764 1.95013 1.95978 1.96571 1.97686 Alpha virt. eigenvalues -- 1.98946 1.99888 2.00851 2.01605 2.03745 Alpha virt. eigenvalues -- 2.04405 2.05340 2.05591 2.06219 2.06404 Alpha virt. eigenvalues -- 2.06760 2.06903 2.08153 2.08706 2.09583 Alpha virt. eigenvalues -- 2.10362 2.11181 2.12220 2.12717 2.13065 Alpha virt. eigenvalues -- 2.13270 2.14645 2.15176 2.15489 2.16143 Alpha virt. eigenvalues -- 2.16968 2.17834 2.19520 2.20119 2.21417 Alpha virt. eigenvalues -- 2.22967 2.24072 2.24217 2.25007 2.26680 Alpha virt. eigenvalues -- 2.27907 2.28056 2.29138 2.29695 2.30686 Alpha virt. eigenvalues -- 2.32081 2.32849 2.33396 2.34958 2.35161 Alpha virt. eigenvalues -- 2.36123 2.36711 2.38022 2.39252 2.39819 Alpha virt. eigenvalues -- 2.40837 2.41167 2.41974 2.42639 2.44172 Alpha virt. eigenvalues -- 2.45089 2.46781 2.47714 2.48679 2.50012 Alpha virt. eigenvalues -- 2.50218 2.51291 2.51502 2.52471 2.52670 Alpha virt. eigenvalues -- 2.54856 2.55442 2.56287 2.57273 2.58341 Alpha virt. eigenvalues -- 2.60153 2.60864 2.61241 2.61774 2.63209 Alpha virt. eigenvalues -- 2.64572 2.65328 2.66081 2.66770 2.68127 Alpha virt. eigenvalues -- 2.68689 2.68874 2.70355 2.71177 2.71952 Alpha virt. eigenvalues -- 2.74084 2.74359 2.75136 2.75571 2.76757 Alpha virt. eigenvalues -- 2.77074 2.79161 2.79355 2.80188 2.80759 Alpha virt. eigenvalues -- 2.81761 2.82337 2.82893 2.84582 2.85220 Alpha virt. eigenvalues -- 2.86136 2.86672 2.86951 2.88660 2.88902 Alpha virt. eigenvalues -- 2.89160 2.90604 2.91381 2.92667 2.93072 Alpha virt. eigenvalues -- 2.94455 2.94993 2.98308 3.00471 3.01643 Alpha virt. eigenvalues -- 3.04222 3.05453 3.06821 3.08768 3.14244 Alpha virt. eigenvalues -- 3.20618 3.21599 3.23039 3.25201 3.25758 Alpha virt. eigenvalues -- 3.28669 3.30178 3.31824 3.32866 3.35291 Alpha virt. eigenvalues -- 3.36884 3.37543 3.40228 3.42828 3.43534 Alpha virt. eigenvalues -- 3.44418 3.45410 3.46369 3.46509 3.47381 Alpha virt. eigenvalues -- 3.48179 3.49283 3.50637 3.51513 3.51886 Alpha virt. eigenvalues -- 3.52670 3.53610 3.55344 3.56621 3.59798 Alpha virt. eigenvalues -- 3.93629 4.00323 4.14031 4.17696 4.26339 Alpha virt. eigenvalues -- 4.36455 4.37067 4.40899 4.44340 4.48775 Alpha virt. eigenvalues -- 4.52371 4.56663 4.57469 4.60749 4.61207 Alpha virt. eigenvalues -- 4.63390 4.67420 4.72732 4.78784 4.80493 Alpha virt. eigenvalues -- 4.88791 4.89909 4.94778 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.234310 2 C 0.114193 3 C -0.165695 4 C -0.249240 5 C -0.200519 6 C -0.055427 7 C 0.010209 8 H 0.092869 9 C -0.234310 10 C -0.018253 11 C 0.448441 12 C -0.032965 13 O -0.505106 14 C -0.314694 15 C -0.338117 16 C -0.304039 17 C -0.158746 18 C -0.200922 19 C -0.198725 20 H 0.130875 21 C -0.323437 22 S 0.095641 23 C -0.336779 24 C -0.335639 25 S 0.084151 26 H 0.116414 27 H 0.109936 28 H 0.119969 29 H 0.114021 30 H 0.098062 31 H 0.096986 32 H 0.090267 33 H 0.127000 34 H 0.106328 35 H 0.107352 36 H 0.100179 37 H 0.101606 38 H 0.094407 39 H 0.096395 40 H 0.128876 41 H 0.116517 42 H 0.114231 43 H 0.109672 44 H 0.107010 45 H 0.108869 46 H 0.103713 47 H 0.123312 48 H 0.107894 49 H 0.106087 50 H 0.156892 51 H 0.154545 52 H 0.156874 53 H 0.157129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007959 2 C 0.114193 3 C -0.072825 4 C -0.015250 5 C -0.005471 6 C 0.034840 7 C 0.010209 9 C -0.000982 10 C 0.112622 11 C 0.448441 12 C -0.032965 13 O -0.505106 14 C -0.005557 15 C -0.018440 16 C -0.304039 17 C 0.072002 18 C 0.015760 19 C 0.013858 21 C 0.013857 22 S 0.095641 23 C -0.025342 24 C -0.021636 25 S 0.084151 Electronic spatial extent (au): = 7861.7918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7002 Y= -1.2427 Z= 3.2331 Tot= 3.8585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.1429 YY= -149.1272 ZZ= -161.0100 XY= 5.9894 XZ= 4.5983 YZ= 6.9915 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9505 YY= 2.9662 ZZ= -8.9167 XY= 5.9894 XZ= 4.5983 YZ= 6.9915 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.6839 YYY= -1.5741 ZZZ= 3.2742 XYY= -33.3271 XXY= -46.8498 XXZ= 25.8390 XZZ= -1.8605 YZZ= -7.4359 YYZ= 11.0158 XYZ= 2.4175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6721.9445 YYYY= -2224.9648 ZZZZ= -1485.0120 XXXY= 244.1722 XXXZ= -11.4243 YYYX= 75.1312 YYYZ= 4.8594 ZZZX= 2.1847 ZZZY= 14.2425 XXYY= -1437.5133 XXZZ= -1435.4243 YYZZ= -625.3876 XXYZ= 40.6669 YYXZ= 26.3326 ZZXY= -2.7151 N-N= 2.545990597640D+03 E-N=-8.966893579093D+03 KE= 1.640939787880D+03 D1PCM: C-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 -0.002136060 -0.004010331 0.003628244 2 6 0.011665908 -0.013039066 0.012686251 3 6 0.005210905 0.008197690 -0.008151233 4 6 0.018583561 0.009755681 0.004242043 5 6 -0.008940586 0.010016743 -0.007787101 6 6 -0.007883843 0.006875360 -0.014763744 7 6 -0.000937061 0.001849826 0.004215661 8 1 -0.002213952 0.003943038 -0.001844902 9 6 -0.008546011 -0.005192498 0.013462155 10 6 0.007058257 0.002130258 0.005727445 11 6 0.000960457 0.004535583 0.026711238 12 6 0.011734351 -0.007920478 -0.006006768 13 8 -0.014470848 -0.003705903 -0.022363398 14 6 -0.004636145 0.004398725 -0.005376378 15 6 0.004252912 -0.004340367 0.004147206 16 6 0.005104974 -0.000659669 -0.006320500 17 6 0.011030052 -0.004723593 -0.007099231 18 6 0.000896339 -0.000479233 -0.008231535 19 6 -0.007552734 0.008548186 -0.001633359 20 1 -0.005092077 -0.002081029 -0.006599107 21 6 0.005815742 -0.002801056 0.005545338 22 16 -0.007662070 0.017182189 0.000064180 23 6 -0.004738862 -0.007623400 -0.003175057 24 6 -0.005321899 -0.002989167 0.009521387 25 16 0.008194640 -0.004620798 0.004516910 26 1 -0.000653267 -0.005099146 0.003976735 27 1 -0.001211359 -0.002229705 0.000105173 28 1 -0.000289231 -0.004698972 0.003367895 29 1 -0.007392492 -0.000902707 0.000387868 30 1 0.002587487 0.000635672 -0.000950831 31 1 0.001895614 0.000665271 0.000670333 32 1 0.004946439 -0.000684187 0.000348736 33 1 0.001288930 -0.002864820 -0.009642858 34 1 0.002614423 -0.002632436 -0.004993284 35 1 0.002774261 -0.001111560 -0.001306805 36 1 0.000460233 -0.000068693 0.000366531 37 1 0.000970454 -0.001019519 -0.000777032 38 1 -0.003506707 0.000135902 -0.000535914 39 1 -0.001572464 0.000914193 -0.000558992 40 1 -0.000107687 -0.004362930 -0.003596862 41 1 -0.002022114 0.002305845 0.007887707 42 1 0.000820288 0.001635667 0.004442257 43 1 0.000615079 0.000470278 0.002443628 44 1 -0.000398789 -0.000714178 0.001696518 45 1 -0.002470789 0.001736014 0.002334039 46 1 0.000580209 0.000711146 0.002837154 47 1 -0.004201218 0.003462221 -0.001168844 48 1 -0.005291185 -0.001194381 -0.001813725 49 1 -0.002498621 0.000097408 0.000667950 50 1 -0.000581497 0.003833407 -0.000762487 51 1 0.001081284 -0.001192756 0.002420052 52 1 0.003162992 -0.001101982 -0.000851475 53 1 -0.001976220 0.000028256 -0.002109209 ------------------------------------------------------------------- Cartesian Forces: Max 0.026711238 RMS 0.006056964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026579858 RMS 0.003228624 Search for a local minimum. Step number 1 out of a maximum of 318 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 0.00230 0.00244 0.00259 0.00292 Eigenvalues --- 0.00324 0.00326 0.00384 0.00487 0.00590 Eigenvalues --- 0.00901 0.00969 0.01217 0.01375 0.01596 Eigenvalues --- 0.01748 0.01949 0.02321 0.02667 0.02759 Eigenvalues --- 0.02963 0.03300 0.03387 0.03662 0.03867 Eigenvalues --- 0.04108 0.04185 0.04189 0.04436 0.04580 Eigenvalues --- 0.04656 0.04736 0.04891 0.04917 0.04961 Eigenvalues --- 0.04968 0.05074 0.05097 0.05151 0.05321 Eigenvalues --- 0.05350 0.05395 0.05461 0.05482 0.05503 Eigenvalues --- 0.05597 0.05866 0.05982 0.06064 0.06419 Eigenvalues --- 0.06465 0.06682 0.07113 0.07197 0.07534 Eigenvalues --- 0.07671 0.07942 0.08501 0.08587 0.08632 Eigenvalues --- 0.08726 0.09504 0.09549 0.09777 0.09883 Eigenvalues --- 0.10404 0.10515 0.10653 0.10857 0.10867 Eigenvalues --- 0.10955 0.11196 0.11634 0.12150 0.12386 Eigenvalues --- 0.12759 0.14085 0.14776 0.15587 0.15846 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17605 Eigenvalues --- 0.18719 0.19006 0.19632 0.20259 0.20951 Eigenvalues --- 0.21428 0.21766 0.21920 0.23156 0.23693 Eigenvalues --- 0.24533 0.24631 0.24852 0.24878 0.25406 Eigenvalues --- 0.25417 0.25840 0.26325 0.26698 0.26720 Eigenvalues --- 0.27456 0.27530 0.27575 0.27623 0.28277 Eigenvalues --- 0.28889 0.28975 0.29199 0.29975 0.30071 Eigenvalues --- 0.32273 0.33441 0.33606 0.33664 0.33693 Eigenvalues --- 0.33891 0.33898 0.33968 0.33969 0.34002 Eigenvalues --- 0.34023 0.34042 0.34061 0.34061 0.34090 Eigenvalues --- 0.34096 0.34127 0.34179 0.34185 0.34231 Eigenvalues --- 0.34340 0.34346 0.34385 0.34390 0.34417 Eigenvalues --- 0.34694 0.34722 0.34900 0.35084 0.35274 Eigenvalues --- 0.35277 0.53768 0.86331 RFO step: Lambda=-2.18688432D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07764230 RMS(Int)= 0.00128663 Iteration 2 RMS(Cart)= 0.00243368 RMS(Int)= 0.00043211 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00043210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86234 0.00321 0.00000 0.00737 0.00715 2.86949 R2 2.88638 0.01649 0.00000 0.05589 0.05563 2.94201 R3 2.05232 0.00290 0.00000 0.00775 0.00775 2.06007 R4 2.06942 0.00081 0.00000 0.00223 0.00223 2.07164 R5 2.54161 -0.00842 0.00000 -0.01340 -0.01386 2.52775 R6 2.87504 0.00152 0.00000 0.00535 0.00548 2.88052 R7 2.05838 -0.00203 0.00000 -0.00548 -0.00548 2.05290 R8 2.82561 0.00503 0.00000 0.01598 0.01615 2.84176 R9 2.95183 -0.00245 0.00000 -0.00642 -0.00636 2.94547 R10 2.91817 -0.00091 0.00000 -0.00562 -0.00526 2.91291 R11 2.08000 -0.00273 0.00000 -0.00762 -0.00762 2.07238 R12 2.06632 -0.00001 0.00000 -0.00003 -0.00003 2.06629 R13 2.91188 0.00473 0.00000 0.02042 0.02051 2.93239 R14 2.07290 -0.00132 0.00000 -0.00364 -0.00364 2.06927 R15 2.06676 -0.00057 0.00000 -0.00155 -0.00155 2.06522 R16 2.94562 0.00135 0.00000 0.00401 0.00374 2.94936 R17 2.07514 -0.00044 0.00000 -0.00122 -0.00122 2.07392 R18 2.92970 -0.00033 0.00000 -0.00111 -0.00111 2.92859 R19 2.90235 -0.00306 0.00000 -0.00984 -0.00984 2.89250 R20 2.99298 -0.00570 0.00000 -0.02426 -0.02393 2.96905 R21 2.06175 0.00069 0.00000 0.00186 0.00186 2.06361 R22 2.07852 -0.00199 0.00000 -0.00555 -0.00555 2.07298 R23 3.04340 -0.00449 0.00000 -0.02544 -0.02490 3.01850 R24 3.01787 -0.00916 0.00000 -0.03799 -0.03787 2.98000 R25 2.08284 -0.00643 0.00000 -0.01804 -0.01804 2.06480 R26 2.94807 -0.00055 0.00000 -0.00386 -0.00416 2.94391 R27 2.34671 -0.02658 0.00000 -0.03003 -0.03003 2.31669 R28 2.90310 0.00002 0.00000 0.00142 0.00135 2.90445 R29 2.98159 -0.00617 0.00000 -0.02236 -0.02236 2.95923 R30 2.07260 -0.00169 0.00000 -0.00467 -0.00467 2.06793 R31 2.07178 -0.00001 0.00000 -0.00004 -0.00004 2.07174 R32 2.06685 -0.00030 0.00000 -0.00082 -0.00082 2.06602 R33 2.07227 -0.00057 0.00000 -0.00158 -0.00158 2.07068 R34 2.07228 -0.00032 0.00000 -0.00087 -0.00087 2.07141 R35 2.05227 0.00278 0.00000 0.00743 0.00743 2.05970 R36 2.90500 -0.00002 0.00000 -0.00039 -0.00062 2.90437 R37 3.52992 0.00884 0.00000 0.03258 0.03288 3.56280 R38 3.51668 0.00805 0.00000 0.03102 0.03131 3.54798 R39 2.89902 0.00546 0.00000 0.01864 0.01855 2.91757 R40 2.07901 -0.00441 0.00000 -0.01229 -0.01229 2.06672 R41 2.07116 0.00071 0.00000 0.00196 0.00196 2.07312 R42 2.89975 0.00492 0.00000 0.01789 0.01792 2.91766 R43 2.07385 -0.00195 0.00000 -0.00540 -0.00540 2.06845 R44 2.07382 -0.00128 0.00000 -0.00355 -0.00355 2.07027 R45 2.06129 0.00316 0.00000 0.00856 0.00856 2.06985 R46 2.07168 -0.00109 0.00000 -0.00300 -0.00300 2.06867 R47 2.07327 -0.00349 0.00000 -0.00966 -0.00966 2.06361 R48 2.05539 0.00156 0.00000 0.00419 0.00419 2.05957 R49 2.07502 -0.00155 0.00000 -0.00431 -0.00431 2.07072 R50 3.41670 0.00903 0.00000 0.03309 0.03290 3.44960 R51 2.85491 0.00584 0.00000 0.02012 0.01985 2.87476 R52 2.06751 0.00043 0.00000 0.00116 0.00116 2.06867 R53 2.07020 -0.00082 0.00000 -0.00225 -0.00225 2.06794 R54 3.41626 0.00771 0.00000 0.03119 0.03100 3.44726 R55 2.06760 0.00038 0.00000 0.00105 0.00105 2.06864 R56 2.07029 -0.00111 0.00000 -0.00304 -0.00304 2.06724 A1 1.80129 0.00069 0.00000 0.00354 0.00338 1.80466 A2 1.99055 -0.00359 0.00000 -0.02961 -0.02978 1.96077 A3 1.93294 0.00038 0.00000 0.00117 0.00120 1.93414 A4 1.92721 0.00454 0.00000 0.03636 0.03637 1.96358 A5 1.93754 -0.00035 0.00000 0.00700 0.00713 1.94467 A6 1.87498 -0.00149 0.00000 -0.01632 -0.01681 1.85817 A7 2.17928 0.00156 0.00000 0.00473 0.00427 2.18355 A8 1.88128 -0.00186 0.00000 -0.01134 -0.01116 1.87012 A9 2.16782 0.00050 0.00000 0.00750 0.00771 2.17553 A10 2.09765 -0.00362 0.00000 -0.02090 -0.02108 2.07657 A11 2.15694 -0.00133 0.00000 -0.00437 -0.00444 2.15250 A12 2.01370 0.00515 0.00000 0.02963 0.02953 2.04323 A13 2.12429 -0.00018 0.00000 -0.01391 -0.01490 2.10939 A14 1.85183 0.00449 0.00000 0.04107 0.04195 1.89377 A15 1.92340 -0.00631 0.00000 -0.04967 -0.05063 1.87277 A16 1.81616 -0.00282 0.00000 -0.00340 -0.00375 1.81240 A17 1.91270 0.00294 0.00000 0.00171 0.00051 1.91321 A18 1.80409 0.00290 0.00000 0.04092 0.04159 1.84568 A19 1.83269 -0.00330 0.00000 -0.00819 -0.00821 1.82447 A20 1.91747 0.00350 0.00000 0.02702 0.02718 1.94465 A21 1.96578 0.00067 0.00000 -0.00024 -0.00066 1.96511 A22 1.92858 0.00010 0.00000 -0.00340 -0.00349 1.92509 A23 1.97316 -0.00027 0.00000 -0.01617 -0.01615 1.95701 A24 1.84747 -0.00047 0.00000 0.00233 0.00218 1.84964 A25 1.92600 0.00323 0.00000 0.02537 0.02500 1.95100 A26 2.04790 -0.00575 0.00000 -0.04684 -0.04719 2.00071 A27 1.86708 -0.00041 0.00000 -0.00997 -0.01061 1.85647 A28 1.80361 -0.00012 0.00000 -0.01026 -0.01005 1.79356 A29 1.89274 0.00136 0.00000 0.03554 0.03522 1.92797 A30 1.92228 0.00222 0.00000 0.01341 0.01320 1.93547 A31 1.66207 0.00460 0.00000 0.02217 0.02183 1.68390 A32 1.92896 0.00156 0.00000 0.02276 0.02340 1.95236 A33 2.08759 -0.00703 0.00000 -0.04940 -0.04938 2.03821 A34 1.96272 -0.00559 0.00000 -0.03452 -0.03434 1.92838 A35 1.98540 -0.00039 0.00000 0.00004 0.00029 1.98568 A36 1.83829 0.00583 0.00000 0.03322 0.03327 1.87156 A37 2.07629 -0.00455 0.00000 -0.03125 -0.03171 2.04459 A38 1.86902 0.00628 0.00000 0.03277 0.03069 1.89971 A39 1.86072 0.00622 0.00000 0.05537 0.05471 1.91544 A40 1.97124 -0.00587 0.00000 -0.06019 -0.06057 1.91067 A41 1.86912 -0.00314 0.00000 -0.01346 -0.01269 1.85643 A42 1.79354 0.00262 0.00000 0.03233 0.03062 1.82416 A43 2.12369 0.00195 0.00000 -0.00620 -0.00658 2.11711 A44 1.92681 -0.00574 0.00000 -0.02926 -0.02908 1.89773 A45 1.77862 0.00250 0.00000 0.03698 0.03653 1.81515 A46 1.97184 0.00320 0.00000 0.00030 -0.00076 1.97108 A47 1.77547 -0.00045 0.00000 0.02263 0.02268 1.79816 A48 1.84686 -0.00138 0.00000 -0.01451 -0.01411 1.83276 A49 2.15628 -0.00084 0.00000 -0.00581 -0.00717 2.14911 A50 2.06142 0.00281 0.00000 0.00727 0.00505 2.06647 A51 2.05960 -0.00230 0.00000 -0.01260 -0.01432 2.04528 A52 2.01222 0.00030 0.00000 -0.01727 -0.01748 1.99473 A53 1.92905 0.00173 0.00000 0.00159 0.00146 1.93051 A54 1.90428 -0.00408 0.00000 -0.01591 -0.01589 1.88840 A55 2.01045 -0.00366 0.00000 -0.01715 -0.01794 1.99251 A56 1.73180 0.00280 0.00000 0.02880 0.02916 1.76096 A57 1.85639 0.00307 0.00000 0.02665 0.02679 1.88318 A58 1.93030 -0.00353 0.00000 -0.02125 -0.02132 1.90899 A59 1.93014 0.00051 0.00000 0.00343 0.00342 1.93356 A60 1.99368 -0.00134 0.00000 -0.00610 -0.00614 1.98754 A61 1.88138 0.00113 0.00000 0.00370 0.00367 1.88505 A62 1.85847 0.00258 0.00000 0.01319 0.01310 1.87157 A63 1.86476 0.00098 0.00000 0.00873 0.00874 1.87350 A64 1.92722 -0.00286 0.00000 -0.01664 -0.01679 1.91043 A65 1.93373 -0.00009 0.00000 -0.00088 -0.00091 1.93282 A66 2.00199 -0.00563 0.00000 -0.02960 -0.02972 1.97226 A67 1.87595 0.00107 0.00000 0.00321 0.00316 1.87912 A68 1.85590 0.00480 0.00000 0.02723 0.02702 1.88292 A69 1.86299 0.00340 0.00000 0.02036 0.02035 1.88333 A70 1.98050 -0.00189 0.00000 -0.01470 -0.01475 1.96575 A71 2.02419 -0.00540 0.00000 -0.04554 -0.04530 1.97889 A72 1.89653 -0.00062 0.00000 -0.00977 -0.00980 1.88673 A73 1.82204 0.00603 0.00000 0.04458 0.04414 1.86618 A74 1.86388 0.00095 0.00000 0.02450 0.02415 1.88803 A75 1.86722 0.00165 0.00000 0.00834 0.00722 1.87444 A76 1.98266 0.00024 0.00000 -0.01315 -0.01353 1.96913 A77 1.95518 -0.00426 0.00000 -0.04529 -0.04486 1.91032 A78 1.91788 -0.00275 0.00000 -0.01381 -0.01379 1.90408 A79 1.88909 0.00246 0.00000 0.02206 0.02122 1.91030 A80 1.90364 0.00277 0.00000 0.03126 0.03118 1.93482 A81 1.80663 0.00188 0.00000 0.02440 0.02332 1.82995 A82 2.00491 -0.00105 0.00000 -0.01246 -0.01282 1.99209 A83 1.91631 0.00062 0.00000 -0.00294 -0.00271 1.91360 A84 1.89344 -0.00070 0.00000 0.00125 0.00114 1.89458 A85 1.89247 -0.00091 0.00000 -0.00455 -0.00483 1.88764 A86 1.91337 0.00163 0.00000 0.01008 0.01047 1.92384 A87 1.83587 0.00057 0.00000 0.01074 0.01070 1.84657 A88 1.99592 -0.00440 0.00000 -0.02827 -0.02822 1.96770 A89 1.91470 -0.00028 0.00000 -0.00059 -0.00060 1.91410 A90 1.94081 -0.00024 0.00000 -0.01375 -0.01346 1.92736 A91 1.88749 0.00306 0.00000 0.02406 0.02396 1.91146 A92 1.87576 0.00264 0.00000 0.01679 0.01627 1.89203 A93 1.84201 -0.00035 0.00000 0.00552 0.00519 1.84720 A94 1.94707 -0.00336 0.00000 -0.01693 -0.01705 1.93002 A95 2.00637 -0.00602 0.00000 -0.03292 -0.03313 1.97324 A96 1.92811 -0.00109 0.00000 -0.00770 -0.00786 1.92025 A97 1.84881 0.00576 0.00000 0.03462 0.03445 1.88326 A98 1.86731 0.00225 0.00000 0.01202 0.01196 1.87927 A99 1.85835 0.00346 0.00000 0.01638 0.01616 1.87451 A100 1.70352 -0.00224 0.00000 -0.01346 -0.01289 1.69062 A101 1.87251 0.00102 0.00000 0.00658 0.00634 1.87884 A102 1.91391 -0.00244 0.00000 -0.02436 -0.02418 1.88974 A103 1.91032 0.00114 0.00000 0.01239 0.01245 1.92277 A104 1.93554 0.00115 0.00000 0.01107 0.01109 1.94662 A105 1.95141 -0.00203 0.00000 -0.01625 -0.01611 1.93530 A106 1.88019 0.00110 0.00000 0.00999 0.01004 1.89023 A107 1.87664 0.00047 0.00000 0.00020 -0.00007 1.87657 A108 1.93558 0.00237 0.00000 0.01213 0.01215 1.94773 A109 1.95105 -0.00342 0.00000 -0.01800 -0.01785 1.93320 A110 1.91284 -0.00186 0.00000 -0.01802 -0.01783 1.89502 A111 1.90877 0.00133 0.00000 0.01284 0.01285 1.92163 A112 1.87891 0.00109 0.00000 0.01054 0.01060 1.88951 A113 1.70895 -0.00060 0.00000 -0.00173 -0.00120 1.70775 D1 -2.32144 -0.00193 0.00000 -0.01057 -0.01019 -2.33164 D2 0.48118 -0.00132 0.00000 -0.00686 -0.00662 0.47457 D3 -0.23029 0.00214 0.00000 0.02032 0.02020 -0.21008 D4 2.57234 0.00275 0.00000 0.02403 0.02378 2.59612 D5 1.88714 -0.00209 0.00000 -0.02132 -0.02106 1.86608 D6 -1.59342 -0.00148 0.00000 -0.01761 -0.01748 -1.61090 D7 0.07608 0.00009 0.00000 0.00406 0.00388 0.07996 D8 -1.99803 0.00006 0.00000 -0.00100 -0.00112 -1.99915 D9 2.23043 -0.00208 0.00000 -0.02162 -0.02182 2.20861 D10 -2.05810 0.00160 0.00000 0.01838 0.01839 -2.03971 D11 2.15098 0.00157 0.00000 0.01332 0.01340 2.16437 D12 0.09625 -0.00057 0.00000 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-2.62474 -0.00217 0.00000 -0.02572 -0.02568 -2.65042 D50 -2.59791 -0.00198 0.00000 -0.02319 -0.02378 -2.62169 D51 1.48179 0.00320 0.00000 0.02551 0.02566 1.50745 D52 -0.55811 0.00013 0.00000 -0.00017 -0.00003 -0.55814 D53 -0.53096 -0.00270 0.00000 -0.03317 -0.03378 -0.56474 D54 -2.73445 0.00248 0.00000 0.01553 0.01566 -2.71879 D55 1.50884 -0.00058 0.00000 -0.01015 -0.01003 1.49881 D56 -1.29568 0.00124 0.00000 0.01336 0.01299 -1.28268 D57 2.98466 -0.00117 0.00000 -0.01311 -0.01336 2.97130 D58 0.89676 -0.00439 0.00000 -0.03113 -0.03160 0.86516 D59 0.82775 0.00184 0.00000 0.00998 0.01011 0.83785 D60 -1.17510 -0.00057 0.00000 -0.01650 -0.01625 -1.19135 D61 3.02018 -0.00379 0.00000 -0.03451 -0.03449 2.98569 D62 2.84671 0.00432 0.00000 0.05148 0.05145 2.89815 D63 0.84386 0.00191 0.00000 0.02500 0.02509 0.86896 D64 -1.24404 -0.00131 0.00000 0.00699 0.00685 -1.23719 D65 1.25112 -0.00224 0.00000 -0.01244 -0.01186 1.23926 D66 -2.94925 -0.00276 0.00000 -0.01928 -0.01870 -2.96795 D67 -0.84504 -0.00205 0.00000 -0.00964 -0.00910 -0.85413 D68 3.08494 0.00127 0.00000 0.00879 0.00863 3.09358 D69 -1.11542 0.00075 0.00000 0.00195 0.00179 -1.11363 D70 0.98879 0.00147 0.00000 0.01159 0.01139 1.00018 D71 -1.02675 0.00136 0.00000 0.01048 0.01010 -1.01665 D72 1.05607 0.00084 0.00000 0.00364 0.00325 1.05932 D73 -3.12290 0.00155 0.00000 0.01328 0.01285 -3.11005 D74 3.07256 -0.00015 0.00000 -0.00667 -0.00651 3.06605 D75 -1.13424 -0.00070 0.00000 -0.01389 -0.01377 -1.14801 D76 0.97625 -0.00034 0.00000 -0.00907 -0.00901 0.96725 D77 1.12849 -0.00113 0.00000 -0.00215 -0.00199 1.12651 D78 -3.07831 -0.00168 0.00000 -0.00937 -0.00925 -3.08756 D79 -0.96781 -0.00132 0.00000 -0.00455 -0.00449 -0.97230 D80 -1.02865 0.00200 0.00000 0.01761 0.01743 -1.01123 D81 1.04773 0.00144 0.00000 0.01039 0.01017 1.05790 D82 -3.12496 0.00181 0.00000 0.01521 0.01493 -3.11003 D83 -0.29398 0.00102 0.00000 0.00832 0.00732 -0.28666 D84 -2.66697 0.00074 0.00000 0.05232 0.05111 -2.61585 D85 1.66036 0.00326 0.00000 0.06182 0.06106 1.72142 D86 1.91902 0.00013 0.00000 -0.03325 -0.03284 1.88619 D87 -0.45396 -0.00015 0.00000 0.01075 0.01096 -0.44300 D88 -2.40982 0.00237 0.00000 0.02025 0.02090 -2.38891 D89 -2.40233 -0.00155 0.00000 -0.03290 -0.03306 -2.43539 D90 1.50787 -0.00183 0.00000 0.01110 0.01074 1.51860 D91 -0.44799 0.00069 0.00000 0.02060 0.02068 -0.42731 D92 0.48430 0.00117 0.00000 0.02111 0.02046 0.50476 D93 -1.83368 0.00450 0.00000 0.06091 0.06071 -1.77297 D94 2.41410 0.00220 0.00000 0.03710 0.03687 2.45096 D95 2.83966 -0.00204 0.00000 -0.03550 -0.03610 2.80356 D96 0.52167 0.00130 0.00000 0.00430 0.00416 0.52583 D97 -1.51373 -0.00101 0.00000 -0.01952 -0.01969 -1.53342 D98 -1.47167 -0.00259 0.00000 -0.03979 -0.04030 -1.51196 D99 2.49353 0.00074 0.00000 0.00001 -0.00005 2.49349 D100 0.45813 -0.00156 0.00000 -0.02380 -0.02389 0.43424 D101 2.86838 0.00205 0.00000 0.00334 0.00364 2.87202 D102 0.75878 -0.00034 0.00000 -0.00920 -0.00891 0.74987 D103 -1.34434 0.00165 0.00000 0.01832 0.01814 -1.32620 D104 0.42461 0.00194 0.00000 0.04482 0.04478 0.46939 D105 -1.68499 -0.00045 0.00000 0.03228 0.03223 -1.65276 D106 2.49507 0.00154 0.00000 0.05979 0.05928 2.55436 D107 -1.50332 0.00176 0.00000 0.02608 0.02629 -1.47703 D108 2.67027 -0.00063 0.00000 0.01354 0.01374 2.68401 D109 0.56715 0.00136 0.00000 0.04106 0.04079 0.60794 D110 -2.15232 -0.00446 0.00000 -0.09701 -0.09704 -2.24936 D111 0.12715 -0.00530 0.00000 -0.12991 -0.12963 -0.00248 D112 2.10054 -0.00146 0.00000 -0.08854 -0.08842 2.01212 D113 1.10810 -0.00131 0.00000 0.01450 0.01360 1.12170 D114 -2.89562 -0.00214 0.00000 -0.01840 -0.01899 -2.91460 D115 -0.92223 0.00169 0.00000 0.02297 0.02223 -0.90000 D116 -1.02698 -0.00044 0.00000 -0.03461 -0.03460 -1.06158 D117 1.09683 0.00025 0.00000 -0.02352 -0.02364 1.07319 D118 3.12783 -0.00048 0.00000 -0.02526 -0.02557 3.10226 D119 2.93732 0.00088 0.00000 0.00522 0.00538 2.94270 D120 -1.22205 0.00157 0.00000 0.01630 0.01633 -1.20572 D121 0.80895 0.00083 0.00000 0.01456 0.01441 0.82336 D122 1.03790 -0.00259 0.00000 -0.03722 -0.03704 1.00085 D123 -3.12148 -0.00190 0.00000 -0.02613 -0.02609 3.13562 D124 -1.09048 -0.00264 0.00000 -0.02787 -0.02802 -1.11849 D125 -1.00143 0.00001 0.00000 -0.00726 -0.00727 -1.00870 D126 1.10380 0.00062 0.00000 0.00132 0.00132 1.10512 D127 -3.07614 0.00007 0.00000 -0.00636 -0.00630 -3.08244 D128 1.10958 0.00013 0.00000 -0.01867 -0.01899 1.09059 D129 -3.06838 0.00075 0.00000 -0.01009 -0.01040 -3.07878 D130 -0.96513 0.00020 0.00000 -0.01777 -0.01802 -0.98315 D131 -3.08256 -0.00160 0.00000 -0.01566 -0.01540 -3.09796 D132 -0.97733 -0.00098 0.00000 -0.00708 -0.00682 -0.98415 D133 1.12592 -0.00153 0.00000 -0.01476 -0.01444 1.11148 D134 -0.95725 -0.00126 0.00000 -0.05128 -0.05107 -1.00832 D135 -3.10454 -0.00138 0.00000 -0.03511 -0.03533 -3.13987 D136 1.18063 0.00045 0.00000 -0.03026 -0.03043 1.15020 D137 1.26267 -0.00488 0.00000 -0.08572 -0.08603 1.17663 D138 -0.88462 -0.00501 0.00000 -0.06955 -0.07029 -0.95491 D139 -2.88264 -0.00317 0.00000 -0.06470 -0.06539 -2.94803 D140 -3.04642 0.00000 0.00000 -0.04687 -0.04612 -3.09254 D141 1.08948 -0.00013 0.00000 -0.03070 -0.03038 1.05910 D142 -0.90854 0.00171 0.00000 -0.02585 -0.02548 -0.93402 D143 -2.34907 0.00056 0.00000 0.01121 0.01068 -2.33838 D144 1.74149 0.00187 0.00000 0.02562 0.02634 1.76783 D145 -0.23023 -0.00253 0.00000 -0.02492 -0.02503 -0.25526 D146 2.00135 -0.00289 0.00000 -0.02948 -0.02926 1.97209 D147 -2.13930 -0.00495 0.00000 -0.03819 -0.03841 -2.17771 D148 -0.19627 0.00306 0.00000 0.02705 0.02716 -0.16911 D149 0.47780 -0.00057 0.00000 0.00844 0.00799 0.48580 D150 -1.66017 0.00091 0.00000 0.02572 0.02545 -1.63472 D151 2.62546 0.00029 0.00000 0.01384 0.01354 2.63900 D152 2.66094 -0.00406 0.00000 -0.04295 -0.04358 2.61736 D153 0.52297 -0.00257 0.00000 -0.02567 -0.02613 0.49684 D154 -1.47458 -0.00319 0.00000 -0.03755 -0.03804 -1.51262 D155 -1.66791 0.00076 0.00000 0.01217 0.01228 -1.65564 D156 2.47730 0.00224 0.00000 0.02945 0.02973 2.50703 D157 0.47975 0.00162 0.00000 0.01757 0.01782 0.49757 D158 0.52062 -0.00003 0.00000 0.02186 0.02137 0.54199 D159 -1.61805 0.00103 0.00000 0.02383 0.02380 -1.59426 D160 2.68421 -0.00136 0.00000 -0.00256 -0.00295 2.68127 D161 2.67137 -0.00067 0.00000 0.00576 0.00541 2.67678 D162 0.53270 0.00039 0.00000 0.00772 0.00783 0.54053 D163 -1.44822 -0.00200 0.00000 -0.01866 -0.01891 -1.46713 D164 -1.61633 0.00037 0.00000 0.02133 0.02103 -1.59530 D165 2.52818 0.00143 0.00000 0.02330 0.02345 2.55163 D166 0.54726 -0.00096 0.00000 -0.00308 -0.00329 0.54397 D167 0.68938 0.00142 0.00000 0.01701 0.01720 0.70658 D168 2.79290 0.00202 0.00000 0.02036 0.02047 2.81336 D169 -1.43124 0.00260 0.00000 0.02547 0.02557 -1.40567 D170 -0.90229 -0.00020 0.00000 -0.00240 -0.00226 -0.90455 D171 -2.99333 0.00039 0.00000 0.01237 0.01248 -2.98085 D172 1.19288 -0.00030 0.00000 0.00281 0.00289 1.19577 D173 -2.99204 0.00147 0.00000 0.01677 0.01686 -2.97518 D174 1.20010 0.00206 0.00000 0.03154 0.03159 1.23170 D175 -0.89687 0.00137 0.00000 0.02198 0.02201 -0.87487 D176 1.19233 0.00066 0.00000 0.00745 0.00749 1.19983 D177 -0.89871 0.00125 0.00000 0.02222 0.02223 -0.87648 D178 -2.99568 0.00055 0.00000 0.01266 0.01264 -2.98304 D179 0.66902 -0.00238 0.00000 -0.01981 -0.01969 0.64934 D180 2.77446 -0.00031 0.00000 -0.01544 -0.01533 2.75913 D181 -1.45276 0.00070 0.00000 -0.00565 -0.00552 -1.45828 Item Value Threshold Converged? Maximum Force 0.026580 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.400514 0.001800 NO RMS Displacement 0.078072 0.001200 NO Predicted change in Energy=-1.382281D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.477424 -1.529716 1.066576 2 6 0 1.964531 -1.266501 -0.347353 3 6 0 1.178993 -0.973391 -1.389595 4 6 0 2.688873 1.464097 0.534088 5 6 0 2.439325 -0.676392 1.944273 6 6 0 3.319079 0.092642 0.923215 7 6 0 3.446656 -0.922460 -0.255423 8 1 0 1.638203 -0.662835 -2.323852 9 6 0 -0.316567 -0.852753 -1.288894 10 6 0 -0.893326 0.524236 -0.799225 11 6 0 1.533063 1.543060 -0.482735 12 6 0 0.033367 1.598061 -0.064665 13 8 0 1.799653 1.811487 -1.648838 14 6 0 4.297533 -2.145313 0.171586 15 6 0 4.096971 -0.333216 -1.509519 16 6 0 -2.251414 0.263687 -0.041284 17 6 0 -2.702813 1.471318 0.795383 18 6 0 -1.653693 1.898943 1.844266 19 6 0 -0.197952 1.563330 1.454397 20 1 0 -1.177903 1.034913 -1.722315 21 6 0 -0.365483 3.022069 -0.579784 22 16 0 -2.186008 -1.217359 1.123526 23 6 0 -3.769549 -1.967547 0.611786 24 6 0 -3.873909 -1.838097 -0.900355 25 16 0 -3.576798 -0.088706 -1.323559 26 1 0 0.431910 -1.252789 1.203021 27 1 0 1.551101 -2.595626 1.311949 28 1 0 3.470636 2.093511 0.092113 29 1 0 2.396014 1.962461 1.462240 30 1 0 3.064112 -1.308733 2.583671 31 1 0 1.905442 -0.001648 2.618101 32 1 0 4.302718 0.315872 1.355725 33 1 0 -0.692720 -1.653387 -0.648587 34 1 0 -0.770876 -1.047472 -2.268197 35 1 0 4.334318 -2.866843 -0.650323 36 1 0 5.325473 -1.842352 0.402816 37 1 0 3.908021 -2.671416 1.047246 38 1 0 5.135037 -0.060577 -1.288670 39 1 0 4.111960 -1.069431 -2.321486 40 1 0 3.587249 0.558256 -1.874815 41 1 0 -3.644813 1.234516 1.298033 42 1 0 -2.944514 2.303672 0.122864 43 1 0 -1.871026 1.413711 2.801038 44 1 0 -1.759247 2.974399 2.024440 45 1 0 0.066978 0.574984 1.845167 46 1 0 0.466992 2.271937 1.958463 47 1 0 -0.259480 3.081344 -1.665025 48 1 0 -1.389905 3.295724 -0.327776 49 1 0 0.293610 3.778585 -0.139324 50 1 0 -3.770133 -3.016092 0.926282 51 1 0 -4.604222 -1.460296 1.105271 52 1 0 -4.868150 -2.120186 -1.261234 53 1 0 -3.135769 -2.475412 -1.396019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4165062 0.1758847 0.1600432 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2566.8742830202 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2566.7921079811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007195 -0.005367 0.002737 Ang= -1.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2454 256. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1284 455. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -1651.86229773 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0066 D1PCM: C-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 -0.000130325 0.001760221 -0.000205922 2 6 0.000955715 0.000677220 0.000956842 3 6 0.001520567 -0.002668709 -0.001260887 4 6 0.005265564 0.004666576 0.000171924 5 6 -0.001820786 0.001198337 -0.000337758 6 6 -0.004354718 -0.000030043 -0.005001493 7 6 -0.001123981 0.002064753 0.001896990 8 1 -0.001193444 -0.000000713 -0.000085465 9 6 -0.002844703 0.002653039 0.010619096 10 6 0.002715128 0.002157713 0.002670954 11 6 0.001513285 -0.000864670 0.001312767 12 6 0.001316612 -0.003619050 -0.003304871 13 8 0.000565860 -0.000216344 -0.001007203 14 6 -0.001630528 -0.000086695 -0.000231702 15 6 0.002729240 -0.000236150 0.001529109 16 6 0.002385725 0.000302946 -0.004181119 17 6 0.000784452 -0.003473548 -0.002514988 18 6 -0.000563086 0.000263824 -0.002426514 19 6 -0.003747116 0.000499345 -0.001402107 20 1 -0.000004934 -0.001224125 -0.001999429 21 6 0.002187924 -0.000256730 0.000181280 22 16 -0.002395325 -0.001836695 -0.004728857 23 6 -0.001453797 -0.004670678 -0.001054441 24 6 -0.003625508 0.000545599 0.003176754 25 16 0.000388405 -0.001434181 0.000103851 26 1 -0.001312561 0.001896313 0.001116203 27 1 -0.000284470 -0.000272072 -0.000665485 28 1 -0.001609757 -0.001242834 0.001982488 29 1 -0.000651906 -0.000392361 0.000313594 30 1 0.000631224 -0.000834619 0.000841932 31 1 0.000449916 -0.000000948 0.000306458 32 1 0.000773543 -0.000566587 0.000391428 33 1 0.002569982 0.001488152 -0.001231832 34 1 0.001123952 0.000967829 -0.000933586 35 1 0.000006231 0.000415849 0.000428620 36 1 0.000809799 -0.000613070 0.000059118 37 1 0.000899490 -0.000465770 0.000302533 38 1 -0.000392801 0.000249476 0.000532219 39 1 -0.000631012 0.000470297 -0.000296197 40 1 -0.001137373 0.000417913 -0.000074447 41 1 -0.000949599 -0.000138744 0.001623726 42 1 -0.001104704 0.001557156 0.001674198 43 1 -0.000088569 -0.000787282 0.000962646 44 1 0.000304097 0.000163931 0.001101101 45 1 0.002792986 -0.002248978 -0.000744872 46 1 0.000097413 -0.000953832 0.000369665 47 1 -0.001131874 0.001408900 -0.000050122 48 1 -0.000594896 0.001697939 0.000628404 49 1 -0.000239365 -0.000109664 -0.000321518 50 1 0.000359606 0.001789767 0.000061369 51 1 0.000320312 0.000164545 0.000402510 52 1 0.001404966 -0.000219194 -0.001384387 53 1 0.000145148 -0.000013352 -0.000272578 ------------------------------------------------------------------- Cartesian Forces: Max 0.010619096 RMS 0.001866863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009821857 RMS 0.001710427 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-02 DEPred=-1.38D-02 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 5.0454D-01 1.5388D+00 Trust test= 7.38D-01 RLast= 5.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00258 0.00284 0.00292 Eigenvalues --- 0.00324 0.00334 0.00392 0.00495 0.00629 Eigenvalues --- 0.00901 0.00992 0.01280 0.01381 0.01715 Eigenvalues --- 0.01782 0.01978 0.02435 0.02696 0.02881 Eigenvalues --- 0.03217 0.03303 0.03529 0.03858 0.04007 Eigenvalues --- 0.04129 0.04232 0.04256 0.04292 0.04575 Eigenvalues --- 0.04709 0.04754 0.04862 0.04900 0.04975 Eigenvalues --- 0.05122 0.05150 0.05223 0.05273 0.05278 Eigenvalues --- 0.05401 0.05482 0.05550 0.05574 0.05636 Eigenvalues --- 0.05724 0.05878 0.05937 0.06091 0.06355 Eigenvalues --- 0.06454 0.06705 0.07057 0.07443 0.07572 Eigenvalues --- 0.07690 0.08119 0.08155 0.08385 0.08442 Eigenvalues --- 0.08582 0.09274 0.09453 0.09817 0.10005 Eigenvalues --- 0.10076 0.10317 0.10512 0.10652 0.10898 Eigenvalues --- 0.10957 0.11300 0.11370 0.11892 0.12420 Eigenvalues --- 0.12589 0.14087 0.14713 0.15224 0.15724 Eigenvalues --- 0.15900 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.18326 Eigenvalues --- 0.18501 0.19029 0.19438 0.20289 0.20574 Eigenvalues --- 0.21388 0.21873 0.21948 0.23151 0.24024 Eigenvalues --- 0.24355 0.24423 0.24721 0.25305 0.25396 Eigenvalues --- 0.25413 0.26280 0.26355 0.26691 0.27183 Eigenvalues --- 0.27462 0.27522 0.27622 0.28218 0.28685 Eigenvalues --- 0.28917 0.28972 0.29944 0.30019 0.30991 Eigenvalues --- 0.32249 0.33387 0.33582 0.33661 0.33700 Eigenvalues --- 0.33889 0.33900 0.33950 0.33969 0.33986 Eigenvalues --- 0.34024 0.34048 0.34060 0.34062 0.34091 Eigenvalues --- 0.34096 0.34158 0.34177 0.34184 0.34231 Eigenvalues --- 0.34342 0.34347 0.34388 0.34390 0.34417 Eigenvalues --- 0.34698 0.34889 0.34947 0.35143 0.35275 Eigenvalues --- 0.35997 0.53974 0.85238 RFO step: Lambda=-7.11520077D-03 EMin= 2.29898906D-03 Quartic linear search produced a step of -0.07766. Iteration 1 RMS(Cart)= 0.11271904 RMS(Int)= 0.00304787 Iteration 2 RMS(Cart)= 0.00583777 RMS(Int)= 0.00017190 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00017177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86949 0.00118 -0.00056 0.00498 0.00453 2.87402 R2 2.94201 -0.00057 -0.00432 0.01856 0.01423 2.95624 R3 2.06007 -0.00227 -0.00060 -0.00268 -0.00328 2.05678 R4 2.07164 0.00004 -0.00017 0.00096 0.00079 2.07243 R5 2.52775 0.00257 0.00108 -0.00100 0.00005 2.52780 R6 2.88052 -0.00028 -0.00043 0.00331 0.00268 2.88320 R7 2.05290 -0.00089 0.00043 -0.00434 -0.00391 2.04899 R8 2.84176 0.00014 -0.00125 0.00795 0.00642 2.84818 R9 2.94547 0.00424 0.00049 0.01217 0.01269 2.95816 R10 2.91291 0.00430 0.00041 0.01027 0.01077 2.92369 R11 2.07238 -0.00163 0.00059 -0.00717 -0.00657 2.06581 R12 2.06629 -0.00025 0.00000 -0.00065 -0.00065 2.06564 R13 2.93239 -0.00086 -0.00159 0.00581 0.00412 2.93651 R14 2.06927 -0.00113 0.00028 -0.00429 -0.00401 2.06526 R15 2.06522 -0.00020 0.00012 -0.00109 -0.00097 2.06424 R16 2.94936 0.00307 -0.00029 0.01356 0.01332 2.96269 R17 2.07392 -0.00059 0.00009 -0.00200 -0.00190 2.07201 R18 2.92859 -0.00040 0.00009 -0.00168 -0.00160 2.92699 R19 2.89250 0.00169 0.00076 0.00133 0.00210 2.89460 R20 2.96905 0.00865 0.00186 0.02035 0.02211 2.99116 R21 2.06361 -0.00253 -0.00014 -0.00569 -0.00583 2.05778 R22 2.07298 -0.00103 0.00043 -0.00481 -0.00438 2.06860 R23 3.01850 0.00339 0.00193 -0.00201 0.00015 3.01865 R24 2.98000 0.00982 0.00294 0.01917 0.02204 3.00204 R25 2.06480 -0.00039 0.00140 -0.00793 -0.00653 2.05827 R26 2.94391 0.00609 0.00032 0.01645 0.01707 2.96098 R27 2.31669 -0.00038 0.00233 -0.01188 -0.00954 2.30714 R28 2.90445 0.00330 -0.00010 0.00896 0.00896 2.91341 R29 2.95923 -0.00076 0.00174 -0.01116 -0.00942 2.94981 R30 2.06793 0.00037 0.00036 -0.00082 -0.00046 2.06747 R31 2.07174 -0.00041 0.00000 -0.00106 -0.00106 2.07068 R32 2.06602 -0.00083 0.00006 -0.00243 -0.00237 2.06365 R33 2.07068 0.00008 0.00012 -0.00039 -0.00027 2.07042 R34 2.07141 -0.00020 0.00007 -0.00085 -0.00078 2.07063 R35 2.05970 -0.00114 -0.00058 0.00001 -0.00057 2.05913 R36 2.90437 -0.00197 0.00005 -0.00639 -0.00651 2.89786 R37 3.56280 0.00299 -0.00255 0.02494 0.02243 3.58523 R38 3.54798 0.00177 -0.00243 0.01902 0.01663 3.56461 R39 2.91757 -0.00034 -0.00144 0.00938 0.00786 2.92543 R40 2.06672 -0.00012 0.00095 -0.00502 -0.00407 2.06265 R41 2.07312 -0.00137 -0.00015 -0.00277 -0.00292 2.07020 R42 2.91766 0.00144 -0.00139 0.01368 0.01239 2.93006 R43 2.06845 -0.00045 0.00042 -0.00322 -0.00280 2.06565 R44 2.07027 -0.00048 0.00028 -0.00260 -0.00233 2.06795 R45 2.06985 -0.00344 -0.00066 -0.00541 -0.00607 2.06378 R46 2.06867 -0.00084 0.00023 -0.00330 -0.00307 2.06561 R47 2.06361 -0.00079 0.00075 -0.00573 -0.00498 2.05863 R48 2.05957 -0.00179 -0.00033 -0.00289 -0.00321 2.05636 R49 2.07072 0.00000 0.00033 -0.00164 -0.00131 2.06941 R50 3.44960 0.00189 -0.00256 0.01991 0.01734 3.46693 R51 2.87476 0.00095 -0.00154 0.00886 0.00728 2.88203 R52 2.06867 -0.00022 -0.00009 -0.00012 -0.00021 2.06846 R53 2.06794 -0.00037 0.00018 -0.00182 -0.00165 2.06630 R54 3.44726 0.00224 -0.00241 0.01979 0.01736 3.46462 R55 2.06864 -0.00037 -0.00008 -0.00054 -0.00062 2.06802 R56 2.06724 -0.00025 0.00024 -0.00181 -0.00158 2.06567 A1 1.80466 0.00090 -0.00026 0.00253 0.00225 1.80692 A2 1.96077 -0.00010 0.00231 -0.01112 -0.00877 1.95200 A3 1.93414 0.00006 -0.00009 0.00640 0.00626 1.94040 A4 1.96358 -0.00071 -0.00282 0.01358 0.01088 1.97446 A5 1.94467 0.00026 -0.00055 0.00264 0.00196 1.94663 A6 1.85817 -0.00037 0.00131 -0.01319 -0.01185 1.84632 A7 2.18355 0.00360 -0.00033 0.01228 0.01206 2.19562 A8 1.87012 -0.00104 0.00087 -0.01382 -0.01322 1.85691 A9 2.17553 -0.00241 -0.00060 0.00548 0.00496 2.18049 A10 2.07657 -0.00363 0.00164 -0.01755 -0.01580 2.06077 A11 2.15250 0.00707 0.00035 0.01917 0.01892 2.17142 A12 2.04323 -0.00330 -0.00229 0.00301 0.00077 2.04399 A13 2.10939 0.00286 0.00116 0.00718 0.00925 2.11864 A14 1.89377 -0.00204 -0.00326 -0.00265 -0.00622 1.88755 A15 1.87277 -0.00014 0.00393 -0.01335 -0.00958 1.86320 A16 1.81240 -0.00058 0.00029 -0.01840 -0.01827 1.79413 A17 1.91321 -0.00148 -0.00004 0.00458 0.00433 1.91754 A18 1.84568 0.00125 -0.00323 0.02658 0.02342 1.86910 A19 1.82447 -0.00040 0.00064 -0.00689 -0.00642 1.81805 A20 1.94465 0.00008 -0.00211 0.00623 0.00402 1.94867 A21 1.96511 0.00000 0.00005 0.00306 0.00328 1.96839 A22 1.92509 0.00017 0.00027 -0.00353 -0.00316 1.92193 A23 1.95701 -0.00008 0.00125 -0.00468 -0.00340 1.95361 A24 1.84964 0.00023 -0.00017 0.00562 0.00541 1.85505 A25 1.95100 0.00172 -0.00194 0.02872 0.02666 1.97766 A26 2.00071 -0.00094 0.00366 -0.02298 -0.01896 1.98175 A27 1.85647 -0.00018 0.00082 -0.01186 -0.01143 1.84504 A28 1.79356 -0.00013 0.00078 -0.00577 -0.00499 1.78856 A29 1.92797 -0.00021 -0.00274 0.01340 0.01079 1.93876 A30 1.93547 -0.00024 -0.00102 0.00056 -0.00067 1.93480 A31 1.68390 -0.00067 -0.00170 -0.00315 -0.00495 1.67895 A32 1.95236 0.00061 -0.00182 0.00870 0.00692 1.95928 A33 2.03821 -0.00011 0.00383 -0.01603 -0.01216 2.02605 A34 1.92838 0.00020 0.00267 -0.00979 -0.00721 1.92116 A35 1.98568 0.00085 -0.00002 0.00870 0.00880 1.99449 A36 1.87156 -0.00078 -0.00258 0.01003 0.00739 1.87895 A37 2.04459 0.00348 0.00246 -0.00475 -0.00235 2.04224 A38 1.89971 -0.00042 -0.00238 0.01631 0.01385 1.91356 A39 1.91544 -0.00162 -0.00425 0.01004 0.00594 1.92138 A40 1.91067 -0.00128 0.00470 -0.02326 -0.01830 1.89238 A41 1.85643 -0.00182 0.00099 -0.01939 -0.01866 1.83778 A42 1.82416 0.00146 -0.00238 0.02390 0.02140 1.84555 A43 2.11711 -0.00205 0.00051 0.00137 0.00218 2.11929 A44 1.89773 0.00584 0.00226 0.03761 0.03994 1.93766 A45 1.81515 -0.00128 -0.00284 -0.00143 -0.00388 1.81127 A46 1.97108 -0.00242 0.00006 -0.01220 -0.01307 1.95801 A47 1.79816 0.00167 -0.00176 -0.00123 -0.00350 1.79465 A48 1.83276 -0.00230 0.00110 -0.03398 -0.03282 1.79994 A49 2.14911 0.00921 0.00056 0.03662 0.03717 2.18628 A50 2.06647 -0.00398 -0.00039 -0.01816 -0.01874 2.04772 A51 2.04528 -0.00518 0.00111 -0.02903 -0.02808 2.01720 A52 1.99473 -0.00203 0.00136 -0.02466 -0.02315 1.97158 A53 1.93051 -0.00110 -0.00011 -0.00297 -0.00317 1.92734 A54 1.88840 0.00280 0.00123 -0.00014 0.00074 1.88913 A55 1.99251 0.00433 0.00139 0.03861 0.04020 2.03271 A56 1.76096 -0.00279 -0.00226 -0.01425 -0.01695 1.74401 A57 1.88318 -0.00132 -0.00208 0.00202 0.00020 1.88338 A58 1.90899 0.00063 0.00166 -0.00451 -0.00286 1.90613 A59 1.93356 -0.00123 -0.00027 -0.00613 -0.00641 1.92715 A60 1.98754 -0.00062 0.00048 -0.00509 -0.00462 1.98292 A61 1.88505 0.00011 -0.00029 0.00070 0.00039 1.88544 A62 1.87157 0.00019 -0.00102 0.00765 0.00664 1.87821 A63 1.87350 0.00099 -0.00068 0.00823 0.00754 1.88104 A64 1.91043 0.00022 0.00130 -0.00561 -0.00431 1.90612 A65 1.93282 -0.00073 0.00007 -0.00540 -0.00536 1.92746 A66 1.97226 -0.00028 0.00231 -0.01147 -0.00916 1.96311 A67 1.87912 -0.00017 -0.00025 -0.00267 -0.00295 1.87617 A68 1.88292 0.00033 -0.00210 0.01424 0.01215 1.89507 A69 1.88333 0.00066 -0.00158 0.01190 0.01030 1.89364 A70 1.96575 0.00040 0.00115 -0.01681 -0.01617 1.94958 A71 1.97889 0.00558 0.00352 0.03188 0.03547 2.01437 A72 1.88673 -0.00116 0.00076 -0.00274 -0.00187 1.88486 A73 1.86618 -0.00413 -0.00343 -0.01053 -0.01361 1.85257 A74 1.88803 0.00037 -0.00188 0.00422 0.00245 1.89048 A75 1.87444 -0.00130 -0.00056 -0.00652 -0.00718 1.86726 A76 1.96913 -0.00060 0.00105 -0.01782 -0.01729 1.95184 A77 1.91032 -0.00147 0.00348 -0.02612 -0.02230 1.88803 A78 1.90408 -0.00025 0.00107 -0.01314 -0.01187 1.89222 A79 1.91030 0.00118 -0.00165 0.01786 0.01605 1.92635 A80 1.93482 0.00064 -0.00242 0.02075 0.01818 1.95299 A81 1.82995 0.00055 -0.00181 0.02065 0.01838 1.84832 A82 1.99209 0.00066 0.00100 -0.00693 -0.00639 1.98570 A83 1.91360 -0.00137 0.00021 -0.00916 -0.00871 1.90489 A84 1.89458 0.00028 -0.00009 0.00149 0.00143 1.89601 A85 1.88764 0.00101 0.00038 0.00253 0.00288 1.89052 A86 1.92384 -0.00116 -0.00081 0.00168 0.00110 1.92494 A87 1.84657 0.00057 -0.00083 0.01172 0.01082 1.85739 A88 1.96770 0.00007 0.00219 -0.01698 -0.01488 1.95281 A89 1.91410 0.00083 0.00005 0.00777 0.00774 1.92183 A90 1.92736 -0.00047 0.00105 -0.00727 -0.00617 1.92119 A91 1.91146 -0.00019 -0.00186 0.00672 0.00491 1.91637 A92 1.89203 -0.00065 -0.00126 0.00258 0.00124 1.89327 A93 1.84720 0.00041 -0.00040 0.00885 0.00846 1.85566 A94 1.93002 -0.00163 0.00132 -0.01522 -0.01393 1.91609 A95 1.97324 -0.00037 0.00257 -0.01387 -0.01131 1.96193 A96 1.92025 0.00008 0.00061 -0.00354 -0.00295 1.91730 A97 1.88326 0.00135 -0.00268 0.02201 0.01931 1.90257 A98 1.87927 0.00055 -0.00093 0.00578 0.00481 1.88409 A99 1.87451 0.00014 -0.00126 0.00671 0.00544 1.87996 A100 1.69062 0.00070 0.00100 0.00015 0.00121 1.69183 A101 1.87884 0.00001 -0.00049 -0.00002 -0.00054 1.87830 A102 1.88974 -0.00084 0.00188 -0.01962 -0.01770 1.87204 A103 1.92277 0.00007 -0.00097 0.00683 0.00586 1.92862 A104 1.94662 0.00055 -0.00086 0.00667 0.00575 1.95237 A105 1.93530 -0.00029 0.00125 -0.00501 -0.00373 1.93157 A106 1.89023 0.00048 -0.00078 0.01072 0.00994 1.90017 A107 1.87657 -0.00091 0.00001 -0.00278 -0.00278 1.87379 A108 1.94773 -0.00055 -0.00094 0.00227 0.00127 1.94900 A109 1.93320 0.00106 0.00139 -0.00193 -0.00056 1.93264 A110 1.89502 -0.00036 0.00138 -0.01757 -0.01619 1.87882 A111 1.92163 0.00024 -0.00100 0.00774 0.00672 1.92835 A112 1.88951 0.00049 -0.00082 0.01190 0.01108 1.90059 A113 1.70775 0.00088 0.00009 0.00590 0.00607 1.71382 D1 -2.33164 0.00138 0.00079 0.01616 0.01676 -2.31488 D2 0.47457 0.00117 0.00051 0.02819 0.02852 0.50308 D3 -0.21008 0.00103 -0.00157 0.02820 0.02658 -0.18350 D4 2.59612 0.00082 -0.00185 0.04023 0.03834 2.63446 D5 1.86608 0.00053 0.00164 0.00848 0.01004 1.87613 D6 -1.61090 0.00032 0.00136 0.02050 0.02180 -1.58910 D7 0.07996 -0.00011 -0.00030 -0.01548 -0.01568 0.06428 D8 -1.99915 -0.00012 0.00009 -0.01039 -0.01017 -2.00932 D9 2.20861 -0.00047 0.00169 -0.02395 -0.02217 2.18644 D10 -2.03971 -0.00018 -0.00143 -0.01089 -0.01234 -2.05204 D11 2.16437 -0.00019 -0.00104 -0.00581 -0.00683 2.15754 D12 0.08894 -0.00054 0.00057 -0.01937 -0.01883 0.07011 D13 2.15817 0.00060 -0.00083 -0.00514 -0.00598 2.15220 D14 0.07906 0.00060 -0.00044 -0.00006 -0.00047 0.07860 D15 -1.99637 0.00024 0.00117 -0.01362 -0.01247 -2.00883 D16 2.98878 0.00136 0.00034 0.03978 0.04035 3.02913 D17 0.01001 0.00072 0.00270 0.00534 0.00834 0.01836 D18 0.23947 0.00105 0.00038 0.02884 0.02937 0.26884 D19 -2.73929 0.00041 0.00275 -0.00560 -0.00264 -2.74193 D20 -0.81678 -0.00072 0.00046 -0.02909 -0.02835 -0.84514 D21 1.19312 -0.00063 0.00207 -0.03891 -0.03677 1.15635 D22 -2.92480 -0.00127 -0.00004 -0.03053 -0.03050 -2.95530 D23 1.99136 0.00052 0.00025 -0.01546 -0.01496 1.97640 D24 -2.28192 0.00061 0.00186 -0.02529 -0.02338 -2.30530 D25 -0.11666 -0.00002 -0.00025 -0.01690 -0.01710 -0.13376 D26 1.45500 0.00138 0.00026 0.05816 0.05882 1.51382 D27 -0.72337 0.00081 -0.00611 0.07949 0.07369 -0.64967 D28 -2.70997 0.00016 -0.00017 0.03689 0.03699 -2.67298 D29 -1.52666 0.00081 0.00219 0.02616 0.02855 -1.49810 D30 2.57817 0.00024 -0.00418 0.04749 0.04343 2.62159 D31 0.59157 -0.00041 0.00176 0.00489 0.00672 0.59828 D32 -1.37381 0.00055 -0.00555 0.01295 0.00760 -1.36620 D33 0.65814 0.00097 -0.00347 0.01042 0.00695 0.66509 D34 2.80364 -0.00008 -0.00166 -0.01246 -0.01384 2.78980 D35 2.82201 0.00107 -0.00392 0.03532 0.03144 2.85345 D36 -1.42923 0.00149 -0.00185 0.03279 0.03079 -1.39845 D37 0.71627 0.00044 -0.00003 0.00990 0.01000 0.72627 D38 0.83526 0.00068 -0.00044 0.01245 0.01210 0.84736 D39 2.86720 0.00110 0.00164 0.00992 0.01146 2.87865 D40 -1.27048 0.00005 0.00345 -0.01297 -0.00934 -1.27982 D41 1.67242 0.00183 0.00140 0.05788 0.05952 1.73194 D42 -1.70127 0.00131 0.01019 -0.00043 0.00977 -1.69150 D43 -2.48369 0.00048 -0.00195 0.04332 0.04163 -2.44205 D44 0.42581 -0.00003 0.00683 -0.01499 -0.00812 0.41769 D45 -0.51809 0.00101 -0.00550 0.06652 0.06111 -0.45698 D46 2.39141 0.00050 0.00329 0.00821 0.01135 2.40276 D47 1.56922 -0.00068 0.00384 -0.01614 -0.01204 1.55718 D48 -0.58483 -0.00039 0.00000 -0.00025 -0.00024 -0.58508 D49 -2.65042 0.00006 0.00199 -0.00390 -0.00166 -2.65208 D50 -2.62169 -0.00073 0.00185 -0.01455 -0.01256 -2.63425 D51 1.50745 -0.00044 -0.00199 0.00135 -0.00077 1.50668 D52 -0.55814 0.00001 0.00000 -0.00230 -0.00219 -0.56032 D53 -0.56474 -0.00037 0.00262 -0.01280 -0.01001 -0.57475 D54 -2.71879 -0.00008 -0.00122 0.00310 0.00178 -2.71701 D55 1.49881 0.00037 0.00078 -0.00055 0.00036 1.49917 D56 -1.28268 -0.00019 -0.00101 0.00303 0.00212 -1.28056 D57 2.97130 -0.00061 0.00104 -0.00211 -0.00103 2.97028 D58 0.86516 -0.00035 0.00245 -0.01397 -0.01143 0.85373 D59 0.83785 0.00133 -0.00078 0.02184 0.02108 0.85893 D60 -1.19135 0.00090 0.00126 0.01670 0.01793 -1.17342 D61 2.98569 0.00116 0.00268 0.00485 0.00753 2.99322 D62 2.89815 0.00090 -0.00400 0.03451 0.03057 2.92873 D63 0.86896 0.00047 -0.00195 0.02938 0.02743 0.89638 D64 -1.23719 0.00073 -0.00053 0.01752 0.01702 -1.22017 D65 1.23926 0.00028 0.00092 0.01013 0.01109 1.25035 D66 -2.96795 0.00006 0.00145 0.00440 0.00591 -2.96204 D67 -0.85413 -0.00001 0.00071 0.00694 0.00770 -0.84643 D68 3.09358 -0.00010 -0.00067 0.00562 0.00486 3.09844 D69 -1.11363 -0.00032 -0.00014 -0.00011 -0.00032 -1.11395 D70 1.00018 -0.00039 -0.00088 0.00243 0.00147 1.00165 D71 -1.01665 0.00057 -0.00078 0.01690 0.01614 -1.00052 D72 1.05932 0.00035 -0.00025 0.01117 0.01095 1.07028 D73 -3.11005 0.00028 -0.00100 0.01371 0.01275 -3.09730 D74 3.06605 0.00018 0.00051 0.00130 0.00173 3.06778 D75 -1.14801 -0.00033 0.00107 -0.00876 -0.00775 -1.15576 D76 0.96725 -0.00021 0.00070 -0.00534 -0.00469 0.96256 D77 1.12651 0.00051 0.00015 0.00991 0.01010 1.13661 D78 -3.08756 0.00000 0.00072 -0.00015 0.00063 -3.08693 D79 -0.97230 0.00012 0.00035 0.00328 0.00369 -0.96861 D80 -1.01123 0.00026 -0.00135 0.00950 0.00814 -1.00309 D81 1.05790 -0.00026 -0.00079 -0.00056 -0.00134 1.05656 D82 -3.11003 -0.00013 -0.00116 0.00287 0.00172 -3.10831 D83 -0.28666 -0.00104 -0.00057 -0.01709 -0.01719 -0.30385 D84 -2.61585 -0.00188 -0.00397 -0.04299 -0.04669 -2.66254 D85 1.72142 -0.00103 -0.00474 -0.01904 -0.02357 1.69785 D86 1.88619 -0.00001 0.00255 -0.01860 -0.01582 1.87037 D87 -0.44300 -0.00085 -0.00085 -0.04450 -0.04532 -0.48832 D88 -2.38891 0.00000 -0.00162 -0.02055 -0.02220 -2.41112 D89 -2.43539 0.00017 0.00257 -0.01147 -0.00861 -2.44400 D90 1.51860 -0.00067 -0.00083 -0.03737 -0.03811 1.48050 D91 -0.42731 0.00018 -0.00161 -0.01342 -0.01499 -0.44230 D92 0.50476 -0.00020 -0.00159 -0.04109 -0.04236 0.46240 D93 -1.77297 -0.00350 -0.00471 -0.07097 -0.07548 -1.84845 D94 2.45096 -0.00295 -0.00286 -0.07165 -0.07434 2.37662 D95 2.80356 0.00407 0.00280 0.00654 0.00944 2.81300 D96 0.52583 0.00076 -0.00032 -0.02335 -0.02367 0.50215 D97 -1.53342 0.00131 0.00153 -0.02402 -0.02254 -1.55596 D98 -1.51196 0.00127 0.00313 -0.03903 -0.03579 -1.54775 D99 2.49349 -0.00203 0.00000 -0.06892 -0.06891 2.42458 D100 0.43424 -0.00148 0.00186 -0.06959 -0.06777 0.36647 D101 2.87202 0.00112 -0.00028 0.09698 0.09688 2.96890 D102 0.74987 0.00207 0.00069 0.09969 0.10085 0.85072 D103 -1.32620 0.00106 -0.00141 0.09015 0.08897 -1.23723 D104 0.46939 0.00060 -0.00348 0.06916 0.06551 0.53489 D105 -1.65276 0.00155 -0.00250 0.07187 0.06948 -1.58328 D106 2.55436 0.00054 -0.00460 0.06233 0.05759 2.61195 D107 -1.47703 0.00103 -0.00204 0.09520 0.09283 -1.38419 D108 2.68401 0.00197 -0.00107 0.09791 0.09680 2.78081 D109 0.60794 0.00096 -0.00317 0.08837 0.08492 0.69286 D110 -2.24936 0.00073 0.00754 -0.00019 0.00731 -2.24205 D111 -0.00248 0.00130 0.01007 0.00865 0.01846 0.01598 D112 2.01212 -0.00004 0.00687 0.01911 0.02562 2.03775 D113 1.12170 0.00112 -0.00106 0.05625 0.05533 1.17703 D114 -2.91460 0.00170 0.00147 0.06509 0.06648 -2.84813 D115 -0.90000 0.00035 -0.00173 0.07555 0.07364 -0.82636 D116 -1.06158 -0.00169 0.00269 -0.02692 -0.02389 -1.08546 D117 1.07319 -0.00128 0.00184 -0.02437 -0.02231 1.05088 D118 3.10226 -0.00057 0.00199 -0.01325 -0.01105 3.09121 D119 2.94270 -0.00164 -0.00042 -0.02351 -0.02401 2.91869 D120 -1.20572 -0.00124 -0.00127 -0.02095 -0.02243 -1.22815 D121 0.82336 -0.00052 -0.00112 -0.00983 -0.01117 0.81218 D122 1.00085 0.00028 0.00288 -0.02756 -0.02467 0.97618 D123 3.13562 0.00069 0.00203 -0.02501 -0.02310 3.11252 D124 -1.11849 0.00141 0.00218 -0.01389 -0.01184 -1.13033 D125 -1.00870 0.00024 0.00056 -0.02013 -0.01967 -1.02837 D126 1.10512 0.00054 -0.00010 -0.01239 -0.01260 1.09252 D127 -3.08244 0.00052 0.00049 -0.01558 -0.01521 -3.09765 D128 1.09059 -0.00227 0.00147 -0.05512 -0.05356 1.03703 D129 -3.07878 -0.00197 0.00081 -0.04738 -0.04649 -3.12527 D130 -0.98315 -0.00198 0.00140 -0.05057 -0.04910 -1.03225 D131 -3.09796 0.00072 0.00120 -0.01765 -0.01642 -3.11438 D132 -0.98415 0.00103 0.00053 -0.00991 -0.00934 -0.99349 D133 1.11148 0.00101 0.00112 -0.01310 -0.01195 1.09953 D134 -1.00832 -0.00200 0.00397 -0.06326 -0.05911 -1.06743 D135 -3.13987 -0.00205 0.00274 -0.05523 -0.05253 3.09079 D136 1.15020 -0.00178 0.00236 -0.05860 -0.05623 1.09397 D137 1.17663 0.00237 0.00668 -0.04154 -0.03465 1.14198 D138 -0.95491 0.00233 0.00546 -0.03351 -0.02807 -0.98298 D139 -2.94803 0.00260 0.00508 -0.03687 -0.03177 -2.97980 D140 -3.09254 -0.00104 0.00358 -0.05238 -0.04861 -3.14115 D141 1.05910 -0.00109 0.00236 -0.04434 -0.04203 1.01707 D142 -0.93402 -0.00082 0.00198 -0.04771 -0.04573 -0.97975 D143 -2.33838 0.00049 -0.00083 -0.02213 -0.02326 -2.36164 D144 1.76783 -0.00072 -0.00205 -0.01424 -0.01602 1.75181 D145 -0.25526 0.00153 0.00194 -0.01071 -0.00879 -0.26405 D146 1.97209 0.00336 0.00227 0.04290 0.04530 2.01739 D147 -2.17771 0.00337 0.00298 0.02347 0.02615 -2.15156 D148 -0.16911 -0.00191 -0.00211 0.01000 0.00792 -0.16118 D149 0.48580 0.00140 -0.00062 0.00837 0.00754 0.49334 D150 -1.63472 0.00067 -0.00198 0.01671 0.01457 -1.62015 D151 2.63900 0.00057 -0.00105 0.00686 0.00561 2.64461 D152 2.61736 -0.00004 0.00338 -0.02439 -0.02126 2.59610 D153 0.49684 -0.00078 0.00203 -0.01606 -0.01423 0.48261 D154 -1.51262 -0.00088 0.00295 -0.02590 -0.02319 -1.53581 D155 -1.65564 0.00168 -0.00095 0.02293 0.02213 -1.63350 D156 2.50703 0.00094 -0.00231 0.03126 0.02916 2.53620 D157 0.49757 0.00084 -0.00138 0.02142 0.02020 0.51777 D158 0.54199 0.00121 -0.00166 0.03148 0.02960 0.57159 D159 -1.59426 0.00022 -0.00185 0.02832 0.02638 -1.56787 D160 2.68127 0.00020 0.00023 0.01282 0.01298 2.69425 D161 2.67678 0.00062 -0.00042 0.01693 0.01630 2.69308 D162 0.54053 -0.00036 -0.00061 0.01376 0.01309 0.55362 D163 -1.46713 -0.00039 0.00147 -0.00173 -0.00032 -1.46744 D164 -1.59530 0.00125 -0.00163 0.03323 0.03147 -1.56383 D165 2.55163 0.00027 -0.00182 0.03007 0.02826 2.57990 D166 0.54397 0.00024 0.00026 0.01458 0.01486 0.55883 D167 0.70658 -0.00020 -0.00134 0.01043 0.00914 0.71572 D168 2.81336 -0.00001 -0.00159 0.00729 0.00578 2.81915 D169 -1.40567 0.00011 -0.00199 0.01250 0.01056 -1.39511 D170 -0.90455 -0.00047 0.00018 -0.00181 -0.00159 -0.90614 D171 -2.98085 0.00086 -0.00097 0.02009 0.01913 -2.96172 D172 1.19577 -0.00012 -0.00022 0.00476 0.00455 1.20031 D173 -2.97518 0.00023 -0.00131 0.01829 0.01703 -2.95815 D174 1.23170 0.00156 -0.00245 0.04019 0.03775 1.26945 D175 -0.87487 0.00058 -0.00171 0.02487 0.02317 -0.85170 D176 1.19983 -0.00056 -0.00058 0.00356 0.00301 1.20284 D177 -0.87648 0.00077 -0.00173 0.02546 0.02373 -0.85274 D178 -2.98304 -0.00020 -0.00098 0.01014 0.00915 -2.97389 D179 0.64934 0.00170 0.00153 -0.00440 -0.00291 0.64642 D180 2.75913 0.00031 0.00119 -0.01328 -0.01202 2.74711 D181 -1.45828 0.00083 0.00043 -0.00487 -0.00445 -1.46274 Item Value Threshold Converged? Maximum Force 0.009822 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.527120 0.001800 NO RMS Displacement 0.114872 0.001200 NO Predicted change in Energy=-4.425190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.614611 -1.648096 1.027579 2 6 0 2.060684 -1.257254 -0.372882 3 6 0 1.253980 -0.924559 -1.386719 4 6 0 2.677261 1.442866 0.628480 5 6 0 2.538405 -0.794252 1.957540 6 6 0 3.364972 0.079692 0.973811 7 6 0 3.532025 -0.868658 -0.263395 8 1 0 1.708058 -0.564016 -2.302954 9 6 0 -0.249044 -0.861728 -1.294022 10 6 0 -0.882074 0.499503 -0.792271 11 6 0 1.515463 1.524104 -0.389997 12 6 0 -0.006315 1.591670 -0.022914 13 8 0 1.795697 1.838415 -1.535965 14 6 0 4.431093 -2.073936 0.108174 15 6 0 4.144115 -0.194812 -1.495285 16 6 0 -2.284243 0.250533 -0.088270 17 6 0 -2.797078 1.512402 0.616180 18 6 0 -1.831762 1.981550 1.731795 19 6 0 -0.351076 1.596650 1.479744 20 1 0 -1.155262 1.013441 -1.712906 21 6 0 -0.360414 2.997621 -0.601316 22 16 0 -2.307518 -1.127745 1.215286 23 6 0 -3.871771 -1.918616 0.673553 24 6 0 -3.874874 -1.938733 -0.851418 25 16 0 -3.528445 -0.231089 -1.421750 26 1 0 0.554929 -1.454916 1.183706 27 1 0 1.750830 -2.722315 1.201407 28 1 0 3.430395 2.102706 0.189802 29 1 0 2.371316 1.890757 1.577502 30 1 0 3.205038 -1.424105 2.551918 31 1 0 1.975836 -0.186188 2.669583 32 1 0 4.340747 0.339260 1.401265 33 1 0 -0.610203 -1.665642 -0.654448 34 1 0 -0.694242 -1.042002 -2.277673 35 1 0 4.502196 -2.748266 -0.750420 36 1 0 5.442609 -1.733937 0.357020 37 1 0 4.056926 -2.654380 0.954124 38 1 0 5.174099 0.102498 -1.269192 39 1 0 4.180759 -0.896110 -2.336392 40 1 0 3.587898 0.689104 -1.806156 41 1 0 -3.781740 1.293255 1.033082 42 1 0 -2.957129 2.289593 -0.139125 43 1 0 -2.143531 1.543105 2.683332 44 1 0 -1.928142 3.065774 1.844432 45 1 0 -0.144137 0.616983 1.915771 46 1 0 0.286969 2.309302 2.008737 47 1 0 -0.153891 3.019066 -1.670725 48 1 0 -1.402563 3.263679 -0.436178 49 1 0 0.258868 3.763455 -0.122568 50 1 0 -3.887702 -2.928870 1.094555 51 1 0 -4.733447 -1.363294 1.053995 52 1 0 -4.851726 -2.229804 -1.249714 53 1 0 -3.117681 -2.629807 -1.230830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4151912 0.1705012 0.1555851 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2548.4871614663 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2548.4063567528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002784 0.005478 -0.005846 Ang= 0.97 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2960. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2964 2876. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2960. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2951 441. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -1651.86194225 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0067 D1PCM: C-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 0.002234867 -0.000586562 -0.002280264 2 6 -0.004838770 0.003050371 -0.001519361 3 6 -0.001820110 -0.004001474 -0.000449808 4 6 -0.003081981 -0.000172022 -0.001120128 5 6 0.002957904 -0.003313685 0.001493957 6 6 -0.000763329 -0.001764096 0.000953680 7 6 -0.000227838 0.000643733 0.001279111 8 1 0.000844834 -0.001157794 0.000006385 9 6 -0.001136931 -0.000021092 -0.000481363 10 6 0.000256531 -0.001185646 -0.000231228 11 6 -0.000831880 0.000109681 -0.008593310 12 6 -0.001302344 -0.000977499 0.000162250 13 8 0.005473410 0.002424244 0.007327721 14 6 0.000415300 -0.001014552 0.001086096 15 6 0.000482348 0.001251807 -0.000404046 16 6 -0.000050524 0.002652439 0.001935244 17 6 -0.001533022 -0.000994344 -0.000023418 18 6 -0.000331822 -0.000237414 0.000378489 19 6 0.001200895 0.000969603 0.001665717 20 1 0.002245758 -0.001671963 0.000244826 21 6 0.001339870 -0.001492621 -0.002010090 22 16 0.001080894 0.001494483 0.004281015 23 6 0.000860277 -0.000942843 0.001365875 24 6 -0.001462465 0.001128182 -0.000987646 25 16 -0.001915919 0.001011399 0.000038801 26 1 -0.000138623 -0.000786943 -0.002497752 27 1 0.000454223 0.000897577 0.000168029 28 1 -0.000571000 0.000629895 -0.000067968 29 1 0.000598941 -0.001221984 -0.001038781 30 1 -0.000183428 -0.000423537 0.000490089 31 1 0.000692060 -0.001665980 -0.000384866 32 1 -0.000441498 0.000073203 0.000051146 33 1 -0.001657967 0.000302734 -0.001101777 34 1 -0.000859937 0.000913171 0.000274262 35 1 -0.000599845 0.000586197 0.000526693 36 1 0.000310711 -0.000258049 -0.000063561 37 1 0.000293514 0.000316218 0.000696139 38 1 0.000730229 0.000186964 0.000448605 39 1 -0.000170962 0.000022594 0.000039182 40 1 -0.000612530 0.001638499 0.001183735 41 1 0.000334324 -0.000758051 -0.001505221 42 1 -0.000633125 0.000528088 -0.000781607 43 1 0.000039113 -0.000302218 -0.000094354 44 1 0.000200472 0.000614040 0.000231009 45 1 -0.001622103 0.000747310 0.000919350 46 1 0.000039068 0.000966155 -0.000487195 47 1 0.000490361 -0.000605204 -0.000651820 48 1 0.001268120 0.001498465 0.000714221 49 1 0.000420455 -0.000088983 -0.000536148 50 1 0.000345761 0.000390732 0.000280115 51 1 -0.000012801 0.000639606 -0.000510636 52 1 0.000473792 -0.000002366 -0.000687544 53 1 0.000716723 -0.000040467 0.000268150 ------------------------------------------------------------------- Cartesian Forces: Max 0.008593310 RMS 0.001580581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009767683 RMS 0.001889092 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.55D-04 DEPred=-4.43D-03 R=-8.03D-02 Trust test=-8.03D-02 RLast= 4.72D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54153. Iteration 1 RMS(Cart)= 0.06220002 RMS(Int)= 0.00092832 Iteration 2 RMS(Cart)= 0.00159951 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00004368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87402 -0.00051 -0.00245 0.00000 -0.00247 2.87155 R2 2.95624 -0.00452 -0.00771 0.00000 -0.00770 2.94854 R3 2.05678 0.00169 0.00178 0.00000 0.00178 2.05856 R4 2.07243 -0.00023 -0.00043 0.00000 -0.00043 2.07201 R5 2.52780 0.00122 -0.00003 0.00000 -0.00001 2.52779 R6 2.88320 0.00286 -0.00145 0.00000 -0.00141 2.88180 R7 2.04899 0.00035 0.00212 0.00000 0.00212 2.05111 R8 2.84818 -0.00444 -0.00348 0.00000 -0.00341 2.84477 R9 2.95816 -0.00028 -0.00687 0.00000 -0.00688 2.95128 R10 2.92369 -0.00201 -0.00583 0.00000 -0.00587 2.91782 R11 2.06581 -0.00008 0.00356 0.00000 0.00356 2.06937 R12 2.06564 0.00110 0.00035 0.00000 0.00035 2.06599 R13 2.93651 -0.00136 -0.00223 0.00000 -0.00221 2.93430 R14 2.06526 -0.00021 0.00217 0.00000 0.00217 2.06743 R15 2.06424 0.00106 0.00053 0.00000 0.00053 2.06477 R16 2.96269 0.00332 -0.00721 0.00000 -0.00722 2.95547 R17 2.07201 0.00001 0.00103 0.00000 0.00103 2.07304 R18 2.92699 0.00008 0.00086 0.00000 0.00086 2.92786 R19 2.89460 0.00176 -0.00114 0.00000 -0.00114 2.89346 R20 2.99116 -0.00111 -0.01197 0.00000 -0.01196 2.97921 R21 2.05778 0.00175 0.00316 0.00000 0.00316 2.06094 R22 2.06860 -0.00053 0.00237 0.00000 0.00237 2.07097 R23 3.01865 0.00031 -0.00008 0.00000 -0.00015 3.01850 R24 3.00204 -0.00599 -0.01193 0.00000 -0.01192 2.99012 R25 2.05827 0.00258 0.00354 0.00000 0.00354 2.06180 R26 2.96098 -0.00042 -0.00924 0.00000 -0.00931 2.95167 R27 2.30714 0.00915 0.00517 0.00000 0.00517 2.31231 R28 2.91341 -0.00176 -0.00485 0.00000 -0.00488 2.90853 R29 2.94981 0.00392 0.00510 0.00000 0.00510 2.95491 R30 2.06747 0.00055 0.00025 0.00000 0.00025 2.06772 R31 2.07068 -0.00015 0.00057 0.00000 0.00057 2.07126 R32 2.06365 -0.00064 0.00128 0.00000 0.00128 2.06494 R33 2.07042 0.00029 0.00015 0.00000 0.00015 2.07056 R34 2.07063 0.00007 0.00042 0.00000 0.00042 2.07105 R35 2.05913 -0.00168 0.00031 0.00000 0.00031 2.05944 R36 2.89786 0.00273 0.00353 0.00000 0.00358 2.90143 R37 3.58523 -0.00169 -0.01215 0.00000 -0.01216 3.57307 R38 3.56461 -0.00104 -0.00900 0.00000 -0.00902 3.55559 R39 2.92543 0.00098 -0.00426 0.00000 -0.00424 2.92120 R40 2.06265 0.00106 0.00220 0.00000 0.00220 2.06486 R41 2.07020 -0.00091 0.00158 0.00000 0.00158 2.07178 R42 2.93006 -0.00002 -0.00671 0.00000 -0.00674 2.92332 R43 2.06565 0.00006 0.00152 0.00000 0.00152 2.06717 R44 2.06795 -0.00001 0.00126 0.00000 0.00126 2.06921 R45 2.06378 0.00186 0.00329 0.00000 0.00329 2.06706 R46 2.06561 0.00097 0.00166 0.00000 0.00166 2.06727 R47 2.05863 -0.00031 0.00270 0.00000 0.00270 2.06133 R48 2.05636 -0.00159 0.00174 0.00000 0.00174 2.05810 R49 2.06941 0.00046 0.00071 0.00000 0.00071 2.07012 R50 3.46693 -0.00084 -0.00939 0.00000 -0.00938 3.45756 R51 2.88203 -0.00205 -0.00394 0.00000 -0.00392 2.87811 R52 2.06846 -0.00028 0.00011 0.00000 0.00011 2.06858 R53 2.06630 -0.00010 0.00089 0.00000 0.00089 2.06719 R54 3.46462 -0.00088 -0.00940 0.00000 -0.00939 3.45523 R55 2.06802 -0.00026 0.00034 0.00000 0.00034 2.06836 R56 2.06567 -0.00006 0.00085 0.00000 0.00085 2.06652 A1 1.80692 -0.00055 -0.00122 0.00000 -0.00121 1.80571 A2 1.95200 0.00145 0.00475 0.00000 0.00474 1.95675 A3 1.94040 -0.00018 -0.00339 0.00000 -0.00338 1.93702 A4 1.97446 -0.00095 -0.00589 0.00000 -0.00592 1.96854 A5 1.94663 -0.00028 -0.00106 0.00000 -0.00104 1.94560 A6 1.84632 0.00049 0.00642 0.00000 0.00642 1.85274 A7 2.19562 -0.00665 -0.00653 0.00000 -0.00655 2.18906 A8 1.85691 0.00182 0.00716 0.00000 0.00722 1.86413 A9 2.18049 0.00450 -0.00269 0.00000 -0.00271 2.17778 A10 2.06077 0.00444 0.00856 0.00000 0.00853 2.06930 A11 2.17142 -0.00671 -0.01025 0.00000 -0.01010 2.16132 A12 2.04399 0.00217 -0.00042 0.00000 -0.00043 2.04357 A13 2.11864 -0.00188 -0.00501 0.00000 -0.00522 2.11342 A14 1.88755 0.00175 0.00337 0.00000 0.00343 1.89098 A15 1.86320 -0.00026 0.00519 0.00000 0.00524 1.86844 A16 1.79413 0.00082 0.00989 0.00000 0.00994 1.80407 A17 1.91754 -0.00001 -0.00234 0.00000 -0.00227 1.91527 A18 1.86910 -0.00018 -0.01268 0.00000 -0.01271 1.85639 A19 1.81805 0.00232 0.00348 0.00000 0.00352 1.82157 A20 1.94867 -0.00170 -0.00218 0.00000 -0.00216 1.94652 A21 1.96839 -0.00050 -0.00177 0.00000 -0.00181 1.96658 A22 1.92193 -0.00042 0.00171 0.00000 0.00169 1.92362 A23 1.95361 -0.00069 0.00184 0.00000 0.00184 1.95545 A24 1.85505 0.00090 -0.00293 0.00000 -0.00291 1.85213 A25 1.97766 -0.00476 -0.01444 0.00000 -0.01440 1.96326 A26 1.98175 0.00435 0.01027 0.00000 0.01019 1.99194 A27 1.84504 -0.00007 0.00619 0.00000 0.00630 1.85134 A28 1.78856 0.00028 0.00270 0.00000 0.00270 1.79126 A29 1.93876 0.00120 -0.00584 0.00000 -0.00587 1.93289 A30 1.93480 -0.00097 0.00036 0.00000 0.00042 1.93522 A31 1.67895 -0.00230 0.00268 0.00000 0.00272 1.68166 A32 1.95928 0.00002 -0.00375 0.00000 -0.00377 1.95551 A33 2.02605 0.00264 0.00659 0.00000 0.00658 2.03263 A34 1.92116 0.00163 0.00391 0.00000 0.00392 1.92509 A35 1.99449 0.00124 -0.00477 0.00000 -0.00480 1.98968 A36 1.87895 -0.00289 -0.00400 0.00000 -0.00399 1.87496 A37 2.04224 -0.00080 0.00127 0.00000 0.00130 2.04353 A38 1.91356 -0.00055 -0.00750 0.00000 -0.00744 1.90612 A39 1.92138 0.00030 -0.00322 0.00000 -0.00324 1.91814 A40 1.89238 -0.00143 0.00991 0.00000 0.00985 1.90223 A41 1.83778 0.00265 0.01010 0.00000 0.01015 1.84793 A42 1.84555 0.00000 -0.01159 0.00000 -0.01152 1.83403 A43 2.11929 0.00226 -0.00118 0.00000 -0.00124 2.11804 A44 1.93766 -0.00750 -0.02163 0.00000 -0.02165 1.91601 A45 1.81127 0.00296 0.00210 0.00000 0.00201 1.81328 A46 1.95801 0.00247 0.00708 0.00000 0.00733 1.96534 A47 1.79465 -0.00135 0.00190 0.00000 0.00202 1.79668 A48 1.79994 0.00211 0.01777 0.00000 0.01775 1.81769 A49 2.18628 -0.00977 -0.02013 0.00000 -0.02011 2.16617 A50 2.04772 0.00214 0.01015 0.00000 0.01024 2.05796 A51 2.01720 0.00802 0.01520 0.00000 0.01528 2.03248 A52 1.97158 0.00095 0.01254 0.00000 0.01251 1.98409 A53 1.92734 -0.00178 0.00171 0.00000 0.00174 1.92908 A54 1.88913 0.00146 -0.00040 0.00000 -0.00031 1.88882 A55 2.03271 -0.00256 -0.02177 0.00000 -0.02181 2.01091 A56 1.74401 0.00163 0.00918 0.00000 0.00928 1.75329 A57 1.88338 0.00104 -0.00011 0.00000 -0.00017 1.88321 A58 1.90613 0.00114 0.00155 0.00000 0.00155 1.90768 A59 1.92715 -0.00087 0.00347 0.00000 0.00348 1.93063 A60 1.98292 0.00061 0.00250 0.00000 0.00250 1.98542 A61 1.88544 -0.00026 -0.00021 0.00000 -0.00021 1.88523 A62 1.87821 -0.00074 -0.00359 0.00000 -0.00359 1.87461 A63 1.88104 0.00007 -0.00408 0.00000 -0.00408 1.87696 A64 1.90612 0.00092 0.00233 0.00000 0.00234 1.90846 A65 1.92746 -0.00074 0.00290 0.00000 0.00291 1.93037 A66 1.96311 0.00173 0.00496 0.00000 0.00496 1.96807 A67 1.87617 -0.00033 0.00160 0.00000 0.00160 1.87777 A68 1.89507 -0.00118 -0.00658 0.00000 -0.00658 1.88849 A69 1.89364 -0.00051 -0.00558 0.00000 -0.00558 1.88806 A70 1.94958 0.00071 0.00876 0.00000 0.00888 1.95847 A71 2.01437 -0.00472 -0.01921 0.00000 -0.01924 1.99513 A72 1.88486 0.00125 0.00102 0.00000 0.00099 1.88585 A73 1.85257 0.00304 0.00737 0.00000 0.00729 1.85986 A74 1.89048 0.00006 -0.00133 0.00000 -0.00135 1.88913 A75 1.86726 -0.00018 0.00389 0.00000 0.00393 1.87120 A76 1.95184 -0.00093 0.00936 0.00000 0.00950 1.96134 A77 1.88803 0.00185 0.01207 0.00000 0.01198 1.90001 A78 1.89222 -0.00006 0.00643 0.00000 0.00638 1.89860 A79 1.92635 -0.00062 -0.00869 0.00000 -0.00864 1.91772 A80 1.95299 0.00010 -0.00984 0.00000 -0.00981 1.94319 A81 1.84832 -0.00023 -0.00995 0.00000 -0.00982 1.83851 A82 1.98570 -0.00027 0.00346 0.00000 0.00358 1.98928 A83 1.90489 -0.00059 0.00472 0.00000 0.00465 1.90954 A84 1.89601 0.00088 -0.00078 0.00000 -0.00078 1.89523 A85 1.89052 -0.00008 -0.00156 0.00000 -0.00155 1.88897 A86 1.92494 0.00003 -0.00060 0.00000 -0.00066 1.92428 A87 1.85739 0.00003 -0.00586 0.00000 -0.00584 1.85155 A88 1.95281 0.00170 0.00806 0.00000 0.00808 1.96090 A89 1.92183 -0.00061 -0.00419 0.00000 -0.00417 1.91766 A90 1.92119 -0.00088 0.00334 0.00000 0.00332 1.92451 A91 1.91637 -0.00167 -0.00266 0.00000 -0.00267 1.91370 A92 1.89327 0.00121 -0.00067 0.00000 -0.00064 1.89263 A93 1.85566 0.00019 -0.00458 0.00000 -0.00458 1.85108 A94 1.91609 0.00093 0.00754 0.00000 0.00755 1.92364 A95 1.96193 0.00159 0.00613 0.00000 0.00614 1.96806 A96 1.91730 0.00005 0.00160 0.00000 0.00161 1.91891 A97 1.90257 -0.00131 -0.01046 0.00000 -0.01045 1.89212 A98 1.88409 -0.00042 -0.00261 0.00000 -0.00260 1.88149 A99 1.87996 -0.00096 -0.00295 0.00000 -0.00294 1.87701 A100 1.69183 0.00020 -0.00066 0.00000 -0.00068 1.69115 A101 1.87830 -0.00038 0.00029 0.00000 0.00031 1.87861 A102 1.87204 0.00023 0.00958 0.00000 0.00957 1.88161 A103 1.92862 -0.00058 -0.00317 0.00000 -0.00317 1.92545 A104 1.95237 -0.00041 -0.00311 0.00000 -0.00310 1.94927 A105 1.93157 0.00104 0.00202 0.00000 0.00201 1.93358 A106 1.90017 0.00005 -0.00538 0.00000 -0.00538 1.89479 A107 1.87379 0.00058 0.00151 0.00000 0.00151 1.87531 A108 1.94900 0.00005 -0.00069 0.00000 -0.00067 1.94833 A109 1.93264 0.00011 0.00030 0.00000 0.00031 1.93294 A110 1.87882 -0.00025 0.00877 0.00000 0.00876 1.88759 A111 1.92835 -0.00075 -0.00364 0.00000 -0.00364 1.92471 A112 1.90059 0.00023 -0.00600 0.00000 -0.00600 1.89459 A113 1.71382 -0.00003 -0.00329 0.00000 -0.00332 1.71050 D1 -2.31488 -0.00044 -0.00908 0.00000 -0.00904 -2.32391 D2 0.50308 -0.00025 -0.01544 0.00000 -0.01540 0.48768 D3 -0.18350 -0.00115 -0.01440 0.00000 -0.01438 -0.19788 D4 2.63446 -0.00095 -0.02076 0.00000 -0.02075 2.61371 D5 1.87613 0.00029 -0.00544 0.00000 -0.00543 1.87070 D6 -1.58910 0.00049 -0.01181 0.00000 -0.01179 -1.60089 D7 0.06428 0.00032 0.00849 0.00000 0.00847 0.07275 D8 -2.00932 0.00031 0.00551 0.00000 0.00548 -2.00384 D9 2.18644 0.00070 0.01201 0.00000 0.01199 2.19843 D10 -2.05204 -0.00058 0.00668 0.00000 0.00669 -2.04536 D11 2.15754 -0.00059 0.00370 0.00000 0.00369 2.16124 D12 0.07011 -0.00020 0.01020 0.00000 0.01021 0.08032 D13 2.15220 -0.00035 0.00324 0.00000 0.00324 2.15543 D14 0.07860 -0.00036 0.00025 0.00000 0.00025 0.07884 D15 -2.00883 0.00003 0.00675 0.00000 0.00676 -2.00208 D16 3.02913 -0.00229 -0.02185 0.00000 -0.02190 3.00723 D17 0.01836 -0.00161 -0.00452 0.00000 -0.00460 0.01376 D18 0.26884 -0.00148 -0.01591 0.00000 -0.01594 0.25290 D19 -2.74193 -0.00080 0.00143 0.00000 0.00137 -2.74056 D20 -0.84514 0.00169 0.01535 0.00000 0.01529 -0.82984 D21 1.15635 0.00238 0.01991 0.00000 0.01989 1.17624 D22 -2.95530 0.00057 0.01651 0.00000 0.01650 -2.93880 D23 1.97640 -0.00074 0.00810 0.00000 0.00805 1.98445 D24 -2.30530 -0.00005 0.01266 0.00000 0.01265 -2.29265 D25 -0.13376 -0.00186 0.00926 0.00000 0.00925 -0.12450 D26 1.51382 -0.00347 -0.03185 0.00000 -0.03195 1.48187 D27 -0.64967 -0.00043 -0.03991 0.00000 -0.04001 -0.68968 D28 -2.67298 -0.00028 -0.02003 0.00000 -0.02007 -2.69305 D29 -1.49810 -0.00296 -0.01546 0.00000 -0.01551 -1.51361 D30 2.62159 0.00007 -0.02352 0.00000 -0.02356 2.59803 D31 0.59828 0.00023 -0.00364 0.00000 -0.00363 0.59465 D32 -1.36620 0.00009 -0.00412 0.00000 -0.00415 -1.37035 D33 0.66509 0.00015 -0.00377 0.00000 -0.00374 0.66135 D34 2.78980 0.00150 0.00749 0.00000 0.00743 2.79724 D35 2.85345 -0.00124 -0.01702 0.00000 -0.01703 2.83642 D36 -1.39845 -0.00118 -0.01667 0.00000 -0.01662 -1.41506 D37 0.72627 0.00017 -0.00541 0.00000 -0.00544 0.72082 D38 0.84736 -0.00174 -0.00655 0.00000 -0.00659 0.84078 D39 2.87865 -0.00169 -0.00620 0.00000 -0.00618 2.87248 D40 -1.27982 -0.00033 0.00506 0.00000 0.00500 -1.27482 D41 1.73194 -0.00521 -0.03223 0.00000 -0.03228 1.69966 D42 -1.69150 -0.00211 -0.00529 0.00000 -0.00528 -1.69678 D43 -2.44205 -0.00336 -0.02255 0.00000 -0.02261 -2.46466 D44 0.41769 -0.00026 0.00440 0.00000 0.00440 0.42209 D45 -0.45698 -0.00317 -0.03309 0.00000 -0.03311 -0.49009 D46 2.40276 -0.00007 -0.00615 0.00000 -0.00610 2.39666 D47 1.55718 0.00293 0.00652 0.00000 0.00647 1.56365 D48 -0.58508 0.00003 0.00013 0.00000 0.00013 -0.58495 D49 -2.65208 0.00046 0.00090 0.00000 0.00084 -2.65124 D50 -2.63425 0.00203 0.00680 0.00000 0.00678 -2.62747 D51 1.50668 -0.00086 0.00041 0.00000 0.00044 1.50712 D52 -0.56032 -0.00044 0.00118 0.00000 0.00115 -0.55917 D53 -0.57475 0.00245 0.00542 0.00000 0.00540 -0.56936 D54 -2.71701 -0.00045 -0.00097 0.00000 -0.00094 -2.71795 D55 1.49917 -0.00002 -0.00020 0.00000 -0.00023 1.49894 D56 -1.28056 0.00083 -0.00115 0.00000 -0.00117 -1.28173 D57 2.97028 0.00138 0.00056 0.00000 0.00055 2.97083 D58 0.85373 0.00305 0.00619 0.00000 0.00618 0.85991 D59 0.85893 -0.00243 -0.01141 0.00000 -0.01142 0.84751 D60 -1.17342 -0.00188 -0.00971 0.00000 -0.00970 -1.18312 D61 2.99322 -0.00021 -0.00408 0.00000 -0.00408 2.98914 D62 2.92873 -0.00132 -0.01656 0.00000 -0.01657 2.91216 D63 0.89638 -0.00078 -0.01485 0.00000 -0.01485 0.88153 D64 -1.22017 0.00090 -0.00922 0.00000 -0.00922 -1.22939 D65 1.25035 0.00122 -0.00601 0.00000 -0.00603 1.24432 D66 -2.96204 0.00108 -0.00320 0.00000 -0.00323 -2.96526 D67 -0.84643 0.00095 -0.00417 0.00000 -0.00420 -0.85063 D68 3.09844 -0.00064 -0.00263 0.00000 -0.00261 3.09583 D69 -1.11395 -0.00078 0.00018 0.00000 0.00020 -1.11376 D70 1.00165 -0.00091 -0.00080 0.00000 -0.00077 1.00088 D71 -1.00052 0.00002 -0.00874 0.00000 -0.00874 -1.00926 D72 1.07028 -0.00012 -0.00593 0.00000 -0.00593 1.06435 D73 -3.09730 -0.00025 -0.00690 0.00000 -0.00690 -3.10421 D74 3.06778 0.00021 -0.00094 0.00000 -0.00092 3.06686 D75 -1.15576 -0.00008 0.00420 0.00000 0.00421 -1.15155 D76 0.96256 -0.00006 0.00254 0.00000 0.00255 0.96511 D77 1.13661 0.00058 -0.00547 0.00000 -0.00549 1.13112 D78 -3.08693 0.00029 -0.00034 0.00000 -0.00036 -3.08729 D79 -0.96861 0.00030 -0.00200 0.00000 -0.00201 -0.97063 D80 -1.00309 -0.00021 -0.00441 0.00000 -0.00440 -1.00749 D81 1.05656 -0.00049 0.00073 0.00000 0.00073 1.05729 D82 -3.10831 -0.00048 -0.00093 0.00000 -0.00093 -3.10924 D83 -0.30385 0.00051 0.00931 0.00000 0.00921 -0.29464 D84 -2.66254 0.00322 0.02528 0.00000 0.02524 -2.63730 D85 1.69785 0.00234 0.01276 0.00000 0.01273 1.71058 D86 1.87037 -0.00205 0.00857 0.00000 0.00850 1.87887 D87 -0.48832 0.00065 0.02454 0.00000 0.02453 -0.46379 D88 -2.41112 -0.00023 0.01202 0.00000 0.01202 -2.39910 D89 -2.44400 -0.00142 0.00466 0.00000 0.00459 -2.43941 D90 1.48050 0.00129 0.02064 0.00000 0.02062 1.50112 D91 -0.44230 0.00041 0.00812 0.00000 0.00811 -0.43419 D92 0.46240 0.00115 0.02294 0.00000 0.02287 0.48527 D93 -1.84845 0.00553 0.04087 0.00000 0.04082 -1.80763 D94 2.37662 0.00440 0.04026 0.00000 0.04022 2.41684 D95 2.81300 -0.00553 -0.00511 0.00000 -0.00513 2.80788 D96 0.50215 -0.00115 0.01282 0.00000 0.01282 0.51498 D97 -1.55596 -0.00228 0.01221 0.00000 0.01222 -1.54374 D98 -1.54775 -0.00283 0.01938 0.00000 0.01936 -1.52839 D99 2.42458 0.00154 0.03731 0.00000 0.03731 2.46189 D100 0.36647 0.00042 0.03670 0.00000 0.03671 0.40318 D101 2.96890 -0.00207 -0.05246 0.00000 -0.05252 2.91638 D102 0.85072 -0.00315 -0.05461 0.00000 -0.05474 0.79599 D103 -1.23723 -0.00079 -0.04818 0.00000 -0.04823 -1.28546 D104 0.53489 -0.00007 -0.03547 0.00000 -0.03543 0.49946 D105 -1.58328 -0.00114 -0.03762 0.00000 -0.03765 -1.62094 D106 2.61195 0.00122 -0.03119 0.00000 -0.03115 2.58080 D107 -1.38419 -0.00059 -0.05027 0.00000 -0.05019 -1.43439 D108 2.78081 -0.00166 -0.05242 0.00000 -0.05241 2.72840 D109 0.69286 0.00069 -0.04599 0.00000 -0.04591 0.64695 D110 -2.24205 0.00347 -0.00396 0.00000 -0.00394 -2.24600 D111 0.01598 -0.00066 -0.01000 0.00000 -0.00994 0.00604 D112 2.03775 0.00052 -0.01388 0.00000 -0.01379 2.02396 D113 1.17703 0.00119 -0.02996 0.00000 -0.02997 1.14705 D114 -2.84813 -0.00293 -0.03600 0.00000 -0.03597 -2.88409 D115 -0.82636 -0.00175 -0.03988 0.00000 -0.03982 -0.86618 D116 -1.08546 0.00100 0.01293 0.00000 0.01285 -1.07262 D117 1.05088 -0.00040 0.01208 0.00000 0.01203 1.06291 D118 3.09121 -0.00105 0.00598 0.00000 0.00594 3.09715 D119 2.91869 0.00371 0.01300 0.00000 0.01302 2.93171 D120 -1.22815 0.00231 0.01215 0.00000 0.01220 -1.21595 D121 0.81218 0.00166 0.00605 0.00000 0.00611 0.81829 D122 0.97618 0.00239 0.01336 0.00000 0.01336 0.98954 D123 3.11252 0.00098 0.01251 0.00000 0.01254 3.12506 D124 -1.13033 0.00033 0.00641 0.00000 0.00644 -1.12389 D125 -1.02837 -0.00103 0.01065 0.00000 0.01068 -1.01769 D126 1.09252 -0.00097 0.00682 0.00000 0.00685 1.09937 D127 -3.09765 -0.00111 0.00823 0.00000 0.00826 -3.08939 D128 1.03703 0.00135 0.02901 0.00000 0.02899 1.06602 D129 -3.12527 0.00140 0.02518 0.00000 0.02516 -3.10011 D130 -1.03225 0.00126 0.02659 0.00000 0.02658 -1.00567 D131 -3.11438 -0.00031 0.00889 0.00000 0.00887 -3.10550 D132 -0.99349 -0.00026 0.00506 0.00000 0.00505 -0.98845 D133 1.09953 -0.00040 0.00647 0.00000 0.00646 1.10599 D134 -1.06743 0.00173 0.03201 0.00000 0.03196 -1.03547 D135 3.09079 0.00184 0.02845 0.00000 0.02846 3.11925 D136 1.09397 0.00119 0.03045 0.00000 0.03045 1.12442 D137 1.14198 -0.00160 0.01876 0.00000 0.01872 1.16070 D138 -0.98298 -0.00148 0.01520 0.00000 0.01522 -0.96776 D139 -2.97980 -0.00214 0.01720 0.00000 0.01721 -2.96259 D140 -3.14115 -0.00027 0.02633 0.00000 0.02627 -3.11488 D141 1.01707 -0.00016 0.02276 0.00000 0.02277 1.03984 D142 -0.97975 -0.00081 0.02476 0.00000 0.02476 -0.95500 D143 -2.36164 0.00019 0.01260 0.00000 0.01268 -2.34896 D144 1.75181 0.00011 0.00868 0.00000 0.00860 1.76040 D145 -0.26405 -0.00132 0.00476 0.00000 0.00477 -0.25928 D146 2.01739 -0.00347 -0.02453 0.00000 -0.02457 1.99282 D147 -2.15156 -0.00186 -0.01416 0.00000 -0.01408 -2.16564 D148 -0.16118 0.00160 -0.00429 0.00000 -0.00430 -0.16548 D149 0.49334 -0.00152 -0.00408 0.00000 -0.00402 0.48932 D150 -1.62015 -0.00082 -0.00789 0.00000 -0.00784 -1.62799 D151 2.64461 -0.00101 -0.00304 0.00000 -0.00298 2.64163 D152 2.59610 -0.00022 0.01151 0.00000 0.01159 2.60768 D153 0.48261 0.00049 0.00771 0.00000 0.00777 0.49038 D154 -1.53581 0.00029 0.01256 0.00000 0.01263 -1.52318 D155 -1.63350 -0.00084 -0.01199 0.00000 -0.01203 -1.64553 D156 2.53620 -0.00014 -0.01579 0.00000 -0.01585 2.52035 D157 0.51777 -0.00034 -0.01094 0.00000 -0.01099 0.50679 D158 0.57159 0.00050 -0.01603 0.00000 -0.01596 0.55563 D159 -1.56787 0.00130 -0.01429 0.00000 -0.01427 -1.58214 D160 2.69425 0.00131 -0.00703 0.00000 -0.00700 2.68724 D161 2.69308 -0.00048 -0.00882 0.00000 -0.00877 2.68431 D162 0.55362 0.00032 -0.00709 0.00000 -0.00707 0.54655 D163 -1.46744 0.00033 0.00017 0.00000 0.00019 -1.46725 D164 -1.56383 -0.00047 -0.01704 0.00000 -0.01701 -1.58084 D165 2.57990 0.00033 -0.01531 0.00000 -0.01531 2.56458 D166 0.55883 0.00033 -0.00805 0.00000 -0.00805 0.55078 D167 0.71572 0.00063 -0.00495 0.00000 -0.00496 0.71075 D168 2.81915 0.00007 -0.00313 0.00000 -0.00315 2.81599 D169 -1.39511 -0.00006 -0.00572 0.00000 -0.00573 -1.40084 D170 -0.90614 0.00036 0.00086 0.00000 0.00085 -0.90529 D171 -2.96172 0.00028 -0.01036 0.00000 -0.01036 -2.97209 D172 1.20031 -0.00013 -0.00246 0.00000 -0.00246 1.19785 D173 -2.95815 0.00055 -0.00922 0.00000 -0.00924 -2.96739 D174 1.26945 0.00047 -0.02044 0.00000 -0.02045 1.24900 D175 -0.85170 0.00006 -0.01255 0.00000 -0.01255 -0.86425 D176 1.20284 0.00004 -0.00163 0.00000 -0.00164 1.20120 D177 -0.85274 -0.00004 -0.01285 0.00000 -0.01285 -0.86560 D178 -2.97389 -0.00045 -0.00495 0.00000 -0.00495 -2.97885 D179 0.64642 -0.00096 0.00158 0.00000 0.00159 0.64801 D180 2.74711 -0.00072 0.00651 0.00000 0.00649 2.75360 D181 -1.46274 -0.00102 0.00241 0.00000 0.00241 -1.46033 Item Value Threshold Converged? Maximum Force 0.009768 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.286251 0.001800 NO RMS Displacement 0.062213 0.001200 NO Predicted change in Energy=-1.351154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.539229 -1.585085 1.049189 2 6 0 2.008487 -1.262537 -0.359646 3 6 0 1.213598 -0.950288 -1.389188 4 6 0 2.683805 1.454865 0.577874 5 6 0 2.483915 -0.731374 1.951012 6 6 0 3.340144 0.086515 0.946516 7 6 0 3.485940 -0.898237 -0.259715 8 1 0 1.670856 -0.616334 -2.315193 9 6 0 -0.285694 -0.856069 -1.292076 10 6 0 -0.888241 0.513771 -0.796175 11 6 0 1.525294 1.535045 -0.439721 12 6 0 0.015268 1.595802 -0.044961 13 8 0 1.798260 1.824630 -1.596821 14 6 0 4.358740 -2.113920 0.141326 15 6 0 4.119287 -0.269535 -1.503917 16 6 0 -2.266956 0.258157 -0.063040 17 6 0 -2.748351 1.491540 0.714388 18 6 0 -1.737016 1.937718 1.794999 19 6 0 -0.268228 1.579064 1.467739 20 1 0 -1.167440 1.026206 -1.718059 21 6 0 -0.363593 3.011866 -0.589293 22 16 0 -2.240125 -1.177616 1.166962 23 6 0 -3.814599 -1.946999 0.640906 24 6 0 -3.872717 -1.885654 -0.879778 25 16 0 -3.555337 -0.153302 -1.371077 26 1 0 0.486563 -1.346064 1.195587 27 1 0 1.641294 -2.655937 1.261507 28 1 0 3.452621 2.098341 0.137395 29 1 0 2.384790 1.930105 1.515953 30 1 0 3.127858 -1.363592 2.569520 31 1 0 1.936604 -0.086864 2.643035 32 1 0 4.320564 0.325954 1.376484 33 1 0 -0.655044 -1.658504 -0.652474 34 1 0 -0.735627 -1.043739 -2.273584 35 1 0 4.411368 -2.813962 -0.697971 36 1 0 5.379451 -1.794073 0.380491 37 1 0 3.975877 -2.665403 1.003481 38 1 0 5.153812 0.014128 -1.280670 39 1 0 4.144189 -0.989656 -2.329701 40 1 0 3.588351 0.619396 -1.843900 41 1 0 -3.711022 1.263234 1.178155 42 1 0 -2.953791 2.299531 0.002415 43 1 0 -1.997810 1.473714 2.750665 44 1 0 -1.839302 3.017656 1.944149 45 1 0 -0.029485 0.594388 1.879937 46 1 0 0.384572 2.289406 1.983487 47 1 0 -0.211269 3.053982 -1.668591 48 1 0 -1.396992 3.282304 -0.376954 49 1 0 0.277708 3.772390 -0.130634 50 1 0 -3.820632 -2.979444 1.004588 51 1 0 -4.662968 -1.416902 1.083516 52 1 0 -4.859209 -2.171984 -1.257720 53 1 0 -3.124434 -2.548502 -1.323139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4157278 0.1734052 0.1579937 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2558.2030027088 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2558.1214232345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001120 0.002546 -0.002734 Ang= 0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001669 -0.002938 0.003113 Ang= -0.53 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= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1285 452. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1285 452. Error on total polarization charges = 0.01128 SCF Done: E(RB3LYP) = -1651.86390115 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0066 D1PCM: C-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 0.001178274 0.000437041 -0.001330561 2 6 -0.001639495 0.001765894 -0.000242897 3 6 -0.000090278 -0.003241581 -0.000907655 4 6 0.001395643 0.002325762 -0.000473766 5 6 0.000450520 -0.001071688 0.000496178 6 6 -0.002752901 -0.000792980 -0.002193651 7 6 -0.000740305 0.001394356 0.001627610 8 1 -0.000255519 -0.000533912 -0.000037621 9 6 -0.002240653 0.001267435 0.005266736 10 6 0.001511120 0.000562995 0.001293590 11 6 0.000476790 -0.000486761 -0.003312407 12 6 0.000109717 -0.002283055 -0.001615028 13 8 0.002786906 0.000836862 0.002784801 14 6 -0.000747477 -0.000498359 0.000394556 15 6 0.001792074 0.000418249 0.000628239 16 6 0.001453996 0.001419590 -0.001346361 17 6 -0.000222532 -0.002260283 -0.001266446 18 6 -0.000460798 -0.000042791 -0.001169587 19 6 -0.001555976 0.000804647 0.000087258 20 1 0.001025140 -0.001410496 -0.000971528 21 6 0.001724977 -0.000686532 -0.000748876 22 16 -0.000329966 -0.000007431 -0.000261129 23 6 -0.000376530 -0.002946334 0.000066822 24 6 -0.002680874 0.000827492 0.001207523 25 16 -0.000728000 -0.000219458 0.000240051 26 1 -0.000613848 0.000591630 -0.000657089 27 1 0.000008348 0.000280489 -0.000266665 28 1 -0.001137095 -0.000395342 0.001039514 29 1 -0.000091275 -0.000813893 -0.000338522 30 1 0.000250205 -0.000653683 0.000652324 31 1 0.000664144 -0.000839518 -0.000025544 32 1 0.000223444 -0.000281888 0.000222739 33 1 0.000448033 0.000849861 -0.001331257 34 1 0.000197746 0.000926513 -0.000418877 35 1 -0.000271116 0.000486279 0.000464891 36 1 0.000580725 -0.000451313 -0.000005410 37 1 0.000643980 -0.000104509 0.000463948 38 1 0.000126742 0.000226516 0.000513317 39 1 -0.000423642 0.000266593 -0.000135446 40 1 -0.000979292 0.000988104 0.000470671 41 1 -0.000402533 -0.000369348 0.000139444 42 1 -0.000944918 0.001077061 0.000477439 43 1 -0.000038186 -0.000534371 0.000518216 44 1 0.000244153 0.000384773 0.000705922 45 1 0.000499119 -0.000637857 0.000300878 46 1 0.000068871 0.000024341 0.000009831 47 1 -0.000390734 0.000514212 -0.000334209 48 1 0.000244368 0.001590636 0.000681192 49 1 0.000054487 -0.000102603 -0.000417895 50 1 0.000367956 0.001131987 0.000146768 51 1 0.000168699 0.000415647 -0.000000011 52 1 0.000990706 -0.000117616 -0.001046339 53 1 0.000427060 -0.000031359 -0.000045680 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266736 RMS 0.001118290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958266 RMS 0.000765223 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00278 0.00289 0.00292 Eigenvalues --- 0.00324 0.00347 0.00404 0.00531 0.00662 Eigenvalues --- 0.00901 0.01021 0.01284 0.01387 0.01712 Eigenvalues --- 0.01771 0.02128 0.02486 0.02697 0.02921 Eigenvalues --- 0.03275 0.03342 0.03580 0.03849 0.04007 Eigenvalues --- 0.04101 0.04217 0.04266 0.04443 0.04698 Eigenvalues --- 0.04770 0.04840 0.04868 0.04944 0.05026 Eigenvalues --- 0.05120 0.05169 0.05267 0.05301 0.05317 Eigenvalues --- 0.05405 0.05592 0.05597 0.05649 0.05665 Eigenvalues --- 0.05838 0.05867 0.05932 0.06126 0.06317 Eigenvalues --- 0.06424 0.06712 0.07049 0.07507 0.07603 Eigenvalues --- 0.07949 0.08166 0.08234 0.08338 0.08543 Eigenvalues --- 0.08792 0.09362 0.09610 0.09830 0.09962 Eigenvalues --- 0.10020 0.10418 0.10517 0.10730 0.10898 Eigenvalues --- 0.10963 0.11300 0.11406 0.11890 0.12434 Eigenvalues --- 0.12558 0.14439 0.14651 0.15548 0.15810 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16047 0.18119 Eigenvalues --- 0.18848 0.19087 0.19603 0.20299 0.20590 Eigenvalues --- 0.21424 0.21891 0.21958 0.23188 0.24060 Eigenvalues --- 0.24180 0.24318 0.24783 0.25387 0.25405 Eigenvalues --- 0.25659 0.26312 0.26513 0.26734 0.27325 Eigenvalues --- 0.27462 0.27581 0.27622 0.28158 0.28866 Eigenvalues --- 0.28961 0.28980 0.29938 0.30075 0.31995 Eigenvalues --- 0.33379 0.33502 0.33646 0.33668 0.33875 Eigenvalues --- 0.33887 0.33897 0.33968 0.33971 0.34006 Eigenvalues --- 0.34026 0.34042 0.34061 0.34062 0.34090 Eigenvalues --- 0.34119 0.34160 0.34182 0.34189 0.34231 Eigenvalues --- 0.34340 0.34346 0.34380 0.34399 0.34447 Eigenvalues --- 0.34702 0.34886 0.35064 0.35174 0.35277 Eigenvalues --- 0.41011 0.53826 0.85658 RFO step: Lambda=-2.56675712D-03 EMin= 2.29804082D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.06823260 RMS(Int)= 0.00094071 Iteration 2 RMS(Cart)= 0.00221011 RMS(Int)= 0.00017431 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00017430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87155 0.00053 0.00000 0.00303 0.00317 2.87472 R2 2.94854 -0.00247 0.00000 -0.00746 -0.00726 2.94128 R3 2.05856 -0.00031 0.00000 -0.00256 -0.00256 2.05600 R4 2.07201 -0.00006 0.00000 -0.00006 -0.00006 2.07195 R5 2.52779 0.00173 0.00000 0.00318 0.00346 2.53125 R6 2.88180 0.00126 0.00000 0.00186 0.00167 2.88347 R7 2.05111 -0.00033 0.00000 -0.00187 -0.00187 2.04924 R8 2.84477 -0.00218 0.00000 -0.00755 -0.00759 2.83717 R9 2.95128 0.00179 0.00000 0.01182 0.01159 2.96287 R10 2.91782 0.00102 0.00000 0.00986 0.00967 2.92749 R11 2.06937 -0.00093 0.00000 -0.00440 -0.00440 2.06497 R12 2.06599 0.00042 0.00000 0.00097 0.00097 2.06696 R13 2.93430 -0.00103 0.00000 -0.00415 -0.00419 2.93011 R14 2.06743 -0.00070 0.00000 -0.00310 -0.00310 2.06433 R15 2.06477 0.00043 0.00000 0.00100 0.00100 2.06577 R16 2.95547 0.00314 0.00000 0.01552 0.01550 2.97096 R17 2.07304 -0.00031 0.00000 -0.00146 -0.00146 2.07158 R18 2.92786 -0.00018 0.00000 -0.00109 -0.00109 2.92677 R19 2.89346 0.00173 0.00000 0.00725 0.00725 2.90071 R20 2.97921 0.00369 0.00000 0.02353 0.02355 3.00276 R21 2.06094 -0.00034 0.00000 -0.00311 -0.00311 2.05783 R22 2.07097 -0.00082 0.00000 -0.00345 -0.00345 2.06751 R23 3.01850 0.00164 0.00000 0.01484 0.01478 3.03329 R24 2.99012 0.00170 0.00000 0.01759 0.01753 3.00765 R25 2.06180 0.00096 0.00000 0.00185 0.00185 2.06366 R26 2.95167 0.00229 0.00000 0.01695 0.01708 2.96874 R27 2.31231 0.00396 0.00000 0.00341 0.00341 2.31572 R28 2.90853 0.00086 0.00000 0.00672 0.00677 2.91530 R29 2.95491 0.00127 0.00000 0.00321 0.00321 2.95812 R30 2.06772 0.00046 0.00000 0.00149 0.00149 2.06920 R31 2.07126 -0.00029 0.00000 -0.00118 -0.00118 2.07007 R32 2.06494 -0.00077 0.00000 -0.00292 -0.00292 2.06202 R33 2.07056 0.00018 0.00000 0.00053 0.00053 2.07109 R34 2.07105 -0.00008 0.00000 -0.00042 -0.00042 2.07063 R35 2.05944 -0.00142 0.00000 -0.00465 -0.00465 2.05478 R36 2.90143 0.00019 0.00000 -0.00434 -0.00432 2.89712 R37 3.57307 0.00062 0.00000 0.00815 0.00817 3.58123 R38 3.55559 0.00044 0.00000 0.00588 0.00589 3.56149 R39 2.92120 0.00031 0.00000 0.00062 0.00063 2.92182 R40 2.06486 0.00042 0.00000 0.00072 0.00072 2.06557 R41 2.07178 -0.00115 0.00000 -0.00442 -0.00442 2.06736 R42 2.92332 0.00081 0.00000 0.00622 0.00623 2.92955 R43 2.06717 -0.00023 0.00000 -0.00123 -0.00123 2.06594 R44 2.06921 -0.00027 0.00000 -0.00131 -0.00131 2.06790 R45 2.06706 -0.00061 0.00000 -0.00442 -0.00442 2.06265 R46 2.06727 0.00004 0.00000 -0.00073 -0.00073 2.06654 R47 2.06133 -0.00053 0.00000 -0.00251 -0.00251 2.05881 R48 2.05810 -0.00171 0.00000 -0.00615 -0.00615 2.05195 R49 2.07012 0.00021 0.00000 0.00046 0.00046 2.07058 R50 3.45756 0.00063 0.00000 0.00573 0.00572 3.46327 R51 2.87811 -0.00045 0.00000 -0.00079 -0.00080 2.87731 R52 2.06858 -0.00026 0.00000 -0.00090 -0.00090 2.06768 R53 2.06719 -0.00026 0.00000 -0.00114 -0.00114 2.06604 R54 3.45523 0.00077 0.00000 0.00695 0.00693 3.46216 R55 2.06836 -0.00032 0.00000 -0.00119 -0.00119 2.06717 R56 2.06652 -0.00017 0.00000 -0.00079 -0.00079 2.06573 A1 1.80571 0.00017 0.00000 0.00178 0.00168 1.80738 A2 1.95675 0.00065 0.00000 0.00507 0.00513 1.96188 A3 1.93702 -0.00002 0.00000 0.00491 0.00492 1.94194 A4 1.96854 -0.00077 0.00000 -0.00620 -0.00628 1.96226 A5 1.94560 -0.00007 0.00000 -0.00135 -0.00123 1.94436 A6 1.85274 0.00004 0.00000 -0.00384 -0.00388 1.84885 A7 2.18906 -0.00171 0.00000 -0.00582 -0.00527 2.18379 A8 1.86413 0.00041 0.00000 -0.00360 -0.00367 1.86046 A9 2.17778 0.00121 0.00000 0.00646 0.00591 2.18369 A10 2.06930 0.00046 0.00000 0.00235 0.00217 2.07147 A11 2.16132 -0.00016 0.00000 0.00014 0.00036 2.16168 A12 2.04357 -0.00030 0.00000 -0.00016 -0.00037 2.04320 A13 2.11342 0.00064 0.00000 0.01575 0.01412 2.12755 A14 1.89098 0.00002 0.00000 -0.00525 -0.00499 1.88599 A15 1.86844 -0.00047 0.00000 -0.00704 -0.00636 1.86208 A16 1.80407 0.00002 0.00000 -0.00162 -0.00091 1.80316 A17 1.91527 -0.00073 0.00000 -0.01348 -0.01312 1.90215 A18 1.85639 0.00060 0.00000 0.01275 0.01256 1.86895 A19 1.82157 0.00091 0.00000 -0.00037 -0.00069 1.82089 A20 1.94652 -0.00082 0.00000 -0.00588 -0.00570 1.94082 A21 1.96658 -0.00020 0.00000 -0.00108 -0.00108 1.96551 A22 1.92362 -0.00009 0.00000 -0.00111 -0.00102 1.92260 A23 1.95545 -0.00041 0.00000 -0.00030 -0.00022 1.95523 A24 1.85213 0.00057 0.00000 0.00828 0.00823 1.86036 A25 1.96326 -0.00171 0.00000 -0.00135 -0.00171 1.96154 A26 1.99194 0.00175 0.00000 0.01143 0.01126 2.00320 A27 1.85134 -0.00013 0.00000 -0.00963 -0.00930 1.84204 A28 1.79126 0.00017 0.00000 0.00509 0.00522 1.79648 A29 1.93289 0.00056 0.00000 0.00307 0.00315 1.93604 A30 1.93522 -0.00064 0.00000 -0.00822 -0.00831 1.92691 A31 1.68166 -0.00146 0.00000 -0.01028 -0.01039 1.67127 A32 1.95551 0.00035 0.00000 -0.00345 -0.00322 1.95229 A33 2.03263 0.00116 0.00000 0.00952 0.00937 2.04199 A34 1.92509 0.00082 0.00000 0.00452 0.00449 1.92958 A35 1.98968 0.00107 0.00000 0.01118 0.01129 2.00097 A36 1.87496 -0.00173 0.00000 -0.01044 -0.01049 1.86447 A37 2.04353 0.00123 0.00000 0.01104 0.01044 2.05398 A38 1.90612 -0.00038 0.00000 -0.01315 -0.01310 1.89302 A39 1.91814 -0.00057 0.00000 0.00536 0.00543 1.92357 A40 1.90223 -0.00151 0.00000 -0.02245 -0.02235 1.87988 A41 1.84793 0.00044 0.00000 0.00626 0.00634 1.85426 A42 1.83403 0.00077 0.00000 0.01423 0.01427 1.84830 A43 2.11804 0.00017 0.00000 0.00417 0.00363 2.12167 A44 1.91601 -0.00107 -0.00001 -0.01005 -0.00990 1.90611 A45 1.81328 0.00098 0.00000 0.02101 0.02107 1.83435 A46 1.96534 0.00008 0.00000 -0.01440 -0.01453 1.95081 A47 1.79668 0.00009 0.00000 0.00927 0.00917 1.80585 A48 1.81769 -0.00005 0.00000 -0.00556 -0.00551 1.81218 A49 2.16617 -0.00068 0.00000 0.01481 0.01440 2.18057 A50 2.05796 -0.00050 0.00000 -0.00711 -0.00697 2.05099 A51 2.03248 0.00138 0.00000 -0.00190 -0.00194 2.03054 A52 1.98409 -0.00034 0.00000 -0.00554 -0.00540 1.97868 A53 1.92908 -0.00160 0.00000 -0.01137 -0.01169 1.91739 A54 1.88882 0.00202 0.00000 0.01946 0.01968 1.90850 A55 2.01091 0.00079 -0.00001 0.01237 0.01248 2.02339 A56 1.75329 -0.00082 0.00000 -0.01513 -0.01523 1.73805 A57 1.88321 0.00026 0.00000 0.00196 0.00207 1.88528 A58 1.90768 0.00086 0.00000 0.00611 0.00611 1.91379 A59 1.93063 -0.00106 0.00000 -0.00985 -0.00986 1.92077 A60 1.98542 -0.00008 0.00000 -0.00099 -0.00100 1.98442 A61 1.88523 -0.00006 0.00000 -0.00175 -0.00174 1.88349 A62 1.87461 -0.00022 0.00000 0.00197 0.00196 1.87658 A63 1.87696 0.00057 0.00000 0.00471 0.00470 1.88166 A64 1.90846 0.00056 0.00000 0.00289 0.00288 1.91134 A65 1.93037 -0.00072 0.00000 -0.00719 -0.00719 1.92318 A66 1.96807 0.00056 0.00000 0.00365 0.00365 1.97172 A67 1.87777 -0.00025 0.00000 -0.00538 -0.00539 1.87239 A68 1.88849 -0.00034 0.00000 0.00236 0.00234 1.89083 A69 1.88806 0.00015 0.00000 0.00341 0.00341 1.89147 A70 1.95847 0.00071 0.00000 0.00287 0.00262 1.96109 A71 1.99513 0.00024 0.00000 0.01355 0.01364 2.00877 A72 1.88585 0.00000 0.00000 0.00306 0.00315 1.88900 A73 1.85986 -0.00055 0.00000 -0.01408 -0.01402 1.84584 A74 1.88913 0.00022 0.00000 0.00403 0.00404 1.89317 A75 1.87120 -0.00068 0.00000 -0.01034 -0.01040 1.86079 A76 1.96134 -0.00098 0.00000 -0.01645 -0.01677 1.94458 A77 1.90001 0.00020 0.00000 -0.00195 -0.00177 1.89824 A78 1.89860 -0.00012 0.00000 -0.00761 -0.00755 1.89104 A79 1.91772 0.00031 0.00000 0.01003 0.01003 1.92775 A80 1.94319 0.00052 0.00000 0.00574 0.00565 1.94883 A81 1.83851 0.00013 0.00000 0.01182 0.01169 1.85020 A82 1.98928 0.00019 0.00000 -0.00396 -0.00422 1.98506 A83 1.90954 -0.00100 0.00000 -0.00897 -0.00892 1.90062 A84 1.89523 0.00057 0.00000 0.00344 0.00355 1.89878 A85 1.88897 0.00043 0.00000 0.00425 0.00426 1.89323 A86 1.92428 -0.00053 0.00000 -0.00272 -0.00261 1.92167 A87 1.85155 0.00033 0.00000 0.00877 0.00874 1.86029 A88 1.96090 0.00092 0.00000 -0.00042 -0.00040 1.96050 A89 1.91766 0.00000 0.00000 0.00099 0.00102 1.91868 A90 1.92451 -0.00068 0.00000 -0.00281 -0.00285 1.92166 A91 1.91370 -0.00086 0.00000 -0.00201 -0.00212 1.91157 A92 1.89263 0.00026 0.00000 -0.00063 -0.00054 1.89209 A93 1.85108 0.00031 0.00000 0.00517 0.00517 1.85625 A94 1.92364 -0.00048 0.00000 -0.00610 -0.00610 1.91754 A95 1.96806 0.00051 0.00000 0.00198 0.00198 1.97005 A96 1.91891 0.00006 0.00000 -0.00084 -0.00084 1.91806 A97 1.89212 0.00015 0.00000 0.00642 0.00642 1.89854 A98 1.88149 0.00011 0.00000 0.00057 0.00056 1.88205 A99 1.87701 -0.00035 0.00000 -0.00188 -0.00188 1.87513 A100 1.69115 0.00044 0.00000 0.00632 0.00635 1.69750 A101 1.87861 -0.00020 0.00000 -0.00192 -0.00197 1.87664 A102 1.88161 -0.00031 0.00000 -0.01157 -0.01155 1.87006 A103 1.92545 -0.00024 0.00000 -0.00042 -0.00041 1.92504 A104 1.94927 0.00009 0.00000 0.00158 0.00152 1.95080 A105 1.93358 0.00035 0.00000 0.00352 0.00355 1.93713 A106 1.89479 0.00029 0.00000 0.00823 0.00820 1.90299 A107 1.87531 -0.00014 0.00000 -0.00147 -0.00149 1.87381 A108 1.94833 -0.00024 0.00000 -0.00365 -0.00370 1.94462 A109 1.93294 0.00054 0.00000 0.00721 0.00719 1.94013 A110 1.88759 -0.00033 0.00000 -0.01314 -0.01318 1.87441 A111 1.92471 -0.00025 0.00000 0.00095 0.00094 1.92565 A112 1.89459 0.00038 0.00000 0.00946 0.00945 1.90404 A113 1.71050 0.00039 0.00000 0.00878 0.00882 1.71932 D1 -2.32391 0.00036 0.00000 0.03448 0.03474 -2.28917 D2 0.48768 0.00039 0.00000 0.02689 0.02696 0.51464 D3 -0.19788 -0.00011 0.00000 0.03083 0.03096 -0.16691 D4 2.61371 -0.00009 -0.00001 0.02325 0.02319 2.63690 D5 1.87070 0.00035 0.00000 0.03261 0.03277 1.90347 D6 -1.60089 0.00038 0.00000 0.02502 0.02500 -1.57590 D7 0.07275 0.00011 0.00000 -0.02271 -0.02267 0.05008 D8 -2.00384 0.00010 0.00000 -0.01816 -0.01816 -2.02200 D9 2.19843 0.00008 0.00000 -0.02392 -0.02398 2.17444 D10 -2.04536 -0.00037 0.00000 -0.02665 -0.02656 -2.07192 D11 2.16124 -0.00038 0.00000 -0.02210 -0.02206 2.13918 D12 0.08032 -0.00040 0.00000 -0.02787 -0.02788 0.05244 D13 2.15543 0.00015 0.00000 -0.01652 -0.01647 2.13896 D14 0.07884 0.00014 0.00000 -0.01197 -0.01196 0.06688 D15 -2.00208 0.00012 0.00000 -0.01774 -0.01778 -2.01986 D16 3.00723 -0.00059 -0.00001 -0.00973 -0.00972 2.99751 D17 0.01376 -0.00059 0.00000 -0.02876 -0.02860 -0.01485 D18 0.25290 -0.00032 0.00000 0.00158 0.00174 0.25465 D19 -2.74056 -0.00033 0.00000 -0.01745 -0.01714 -2.75771 D20 -0.82984 0.00060 0.00000 -0.01230 -0.01225 -0.84209 D21 1.17624 0.00090 0.00000 -0.01342 -0.01332 1.16291 D22 -2.93880 -0.00024 0.00000 -0.02309 -0.02302 -2.96182 D23 1.98445 -0.00008 0.00000 -0.02275 -0.02270 1.96175 D24 -2.29265 0.00023 0.00000 -0.02387 -0.02378 -2.31643 D25 -0.12450 -0.00091 0.00000 -0.03354 -0.03347 -0.15797 D26 1.48187 -0.00117 -0.00001 -0.02906 -0.02925 1.45262 D27 -0.68968 0.00026 -0.00001 0.00432 0.00426 -0.68542 D28 -2.69305 -0.00014 0.00000 -0.00833 -0.00842 -2.70148 D29 -1.51361 -0.00123 0.00000 -0.04803 -0.04805 -1.56167 D30 2.59803 0.00019 -0.00001 -0.01465 -0.01455 2.58348 D31 0.59465 -0.00020 0.00000 -0.02730 -0.02723 0.56743 D32 -1.37035 0.00039 0.00000 0.06027 0.06065 -1.30970 D33 0.66135 0.00060 0.00000 0.07371 0.07399 0.73534 D34 2.79724 0.00079 0.00000 0.06362 0.06385 2.86109 D35 2.83642 -0.00011 0.00000 0.05585 0.05619 2.89261 D36 -1.41506 0.00010 0.00000 0.06929 0.06953 -1.34553 D37 0.72082 0.00029 0.00000 0.05920 0.05939 0.78021 D38 0.84078 -0.00058 0.00000 0.04714 0.04724 0.88802 D39 2.87248 -0.00038 0.00000 0.06059 0.06058 2.93306 D40 -1.27482 -0.00018 0.00000 0.05050 0.05044 -1.22438 D41 1.69966 -0.00195 -0.00001 -0.10333 -0.10328 1.59638 D42 -1.69678 -0.00080 0.00000 -0.07648 -0.07629 -1.77307 D43 -2.46466 -0.00150 -0.00001 -0.10155 -0.10155 -2.56621 D44 0.42209 -0.00035 0.00000 -0.07470 -0.07456 0.34753 D45 -0.49009 -0.00110 -0.00001 -0.09336 -0.09310 -0.58319 D46 2.39666 0.00005 0.00000 -0.06651 -0.06612 2.33054 D47 1.56365 0.00118 0.00000 0.02966 0.02934 1.59299 D48 -0.58495 -0.00013 0.00000 0.01332 0.01326 -0.57169 D49 -2.65124 0.00027 0.00000 0.01867 0.01859 -2.63265 D50 -2.62747 0.00068 0.00000 0.02195 0.02172 -2.60575 D51 1.50712 -0.00063 0.00000 0.00561 0.00564 1.51276 D52 -0.55917 -0.00023 0.00000 0.01096 0.01097 -0.54820 D53 -0.56936 0.00107 0.00000 0.03138 0.03121 -0.53815 D54 -2.71795 -0.00023 0.00000 0.01504 0.01513 -2.70283 D55 1.49894 0.00016 0.00000 0.02039 0.02046 1.51940 D56 -1.28173 0.00043 0.00000 -0.00784 -0.00740 -1.28913 D57 2.97083 0.00047 0.00000 -0.00059 -0.00033 2.97050 D58 0.85991 0.00136 0.00000 0.00181 0.00203 0.86193 D59 0.84751 -0.00060 0.00000 0.00013 0.00029 0.84780 D60 -1.18312 -0.00055 0.00000 0.00738 0.00736 -1.17576 D61 2.98914 0.00033 0.00000 0.00978 0.00972 2.99886 D62 2.91216 -0.00015 0.00000 0.00274 0.00300 2.91516 D63 0.88153 -0.00011 0.00000 0.00999 0.01007 0.89160 D64 -1.22939 0.00078 0.00000 0.01239 0.01243 -1.21697 D65 1.24432 0.00074 0.00000 0.02286 0.02287 1.26720 D66 -2.96526 0.00056 0.00000 0.01854 0.01854 -2.94673 D67 -0.85063 0.00046 0.00000 0.01665 0.01666 -0.83397 D68 3.09583 -0.00039 0.00000 0.01129 0.01126 3.10709 D69 -1.11376 -0.00057 0.00000 0.00696 0.00693 -1.10683 D70 1.00088 -0.00067 0.00000 0.00508 0.00505 1.00593 D71 -1.00926 0.00032 0.00000 0.02110 0.02113 -0.98813 D72 1.06435 0.00013 0.00000 0.01677 0.01679 1.08113 D73 -3.10421 0.00003 0.00000 0.01489 0.01491 -3.08929 D74 3.06686 0.00017 0.00000 0.01072 0.01067 3.07753 D75 -1.15155 -0.00022 0.00000 0.00158 0.00153 -1.15002 D76 0.96511 -0.00015 0.00000 0.00333 0.00328 0.96839 D77 1.13112 0.00054 0.00000 0.00988 0.00988 1.14101 D78 -3.08729 0.00015 0.00000 0.00075 0.00075 -3.08654 D79 -0.97063 0.00022 0.00000 0.00250 0.00249 -0.96813 D80 -1.00749 0.00005 0.00000 0.00438 0.00443 -1.00305 D81 1.05729 -0.00035 0.00000 -0.00475 -0.00470 1.05259 D82 -3.10924 -0.00028 0.00000 -0.00300 -0.00296 -3.11219 D83 -0.29464 -0.00023 0.00000 0.03205 0.03203 -0.26261 D84 -2.63730 0.00073 0.00001 0.06261 0.06281 -2.57448 D85 1.71058 0.00075 0.00000 0.06290 0.06310 1.77368 D86 1.87887 -0.00108 0.00000 0.00338 0.00325 1.88212 D87 -0.46379 -0.00012 0.00001 0.03394 0.03403 -0.42976 D88 -2.39910 -0.00010 0.00000 0.03423 0.03432 -2.36478 D89 -2.43941 -0.00067 0.00000 0.01268 0.01255 -2.42686 D90 1.50112 0.00030 0.00001 0.04325 0.04333 1.54445 D91 -0.43419 0.00032 0.00000 0.04354 0.04362 -0.39058 D92 0.48527 0.00069 0.00001 0.01097 0.01128 0.49655 D93 -1.80763 0.00135 0.00001 0.00889 0.00914 -1.79849 D94 2.41684 0.00073 0.00001 0.00136 0.00163 2.41848 D95 2.80788 -0.00076 0.00000 -0.01831 -0.01805 2.78983 D96 0.51498 -0.00010 0.00000 -0.02039 -0.02019 0.49478 D97 -1.54374 -0.00072 0.00000 -0.02791 -0.02770 -1.57143 D98 -1.52839 -0.00073 0.00000 -0.02568 -0.02554 -1.55393 D99 2.46189 -0.00008 0.00001 -0.02776 -0.02768 2.43421 D100 0.40318 -0.00070 0.00001 -0.03529 -0.03519 0.36799 D101 2.91638 -0.00050 -0.00001 0.02632 0.02622 2.94261 D102 0.79599 -0.00050 -0.00001 0.03260 0.03255 0.82853 D103 -1.28546 0.00021 -0.00001 0.03503 0.03489 -1.25057 D104 0.49946 0.00027 -0.00001 0.04510 0.04508 0.54455 D105 -1.62094 0.00027 -0.00001 0.05138 0.05141 -1.56952 D106 2.58080 0.00098 -0.00001 0.05381 0.05376 2.63456 D107 -1.43439 0.00015 -0.00001 0.04347 0.04351 -1.39088 D108 2.72840 0.00015 -0.00001 0.04976 0.04984 2.77824 D109 0.64695 0.00086 -0.00001 0.05218 0.05218 0.69913 D110 -2.24600 0.00190 0.00000 0.01705 0.01772 -2.22827 D111 0.00604 0.00000 0.00000 0.00688 0.00727 0.01332 D112 2.02396 0.00015 0.00000 0.00529 0.00567 2.02963 D113 1.14705 0.00101 -0.00001 -0.00870 -0.00827 1.13878 D114 -2.88409 -0.00089 -0.00001 -0.01887 -0.01872 -2.90282 D115 -0.86618 -0.00074 -0.00001 -0.02047 -0.02033 -0.88650 D116 -1.07262 -0.00034 0.00000 -0.01982 -0.01972 -1.09234 D117 1.06291 -0.00081 0.00000 -0.02198 -0.02199 1.04092 D118 3.09715 -0.00082 0.00000 -0.01676 -0.01677 3.08037 D119 2.93171 0.00094 0.00000 -0.01232 -0.01215 2.91956 D120 -1.21595 0.00047 0.00000 -0.01449 -0.01442 -1.23037 D121 0.81829 0.00046 0.00000 -0.00926 -0.00920 0.80909 D122 0.98954 0.00136 0.00000 -0.00157 -0.00137 0.98817 D123 3.12506 0.00090 0.00000 -0.00373 -0.00364 3.12142 D124 -1.12389 0.00088 0.00000 0.00149 0.00158 -1.12231 D125 -1.01769 -0.00047 0.00000 -0.03596 -0.03598 -1.05367 D126 1.09937 -0.00028 0.00000 -0.03072 -0.03075 1.06861 D127 -3.08939 -0.00034 0.00000 -0.03239 -0.03242 -3.12180 D128 1.06602 -0.00044 0.00001 -0.04175 -0.04179 1.02424 D129 -3.10011 -0.00025 0.00001 -0.03652 -0.03656 -3.13666 D130 -1.00567 -0.00031 0.00001 -0.03818 -0.03822 -1.04390 D131 -3.10550 0.00015 0.00000 -0.03438 -0.03430 -3.13980 D132 -0.98845 0.00035 0.00000 -0.02915 -0.02907 -1.01752 D133 1.10599 0.00028 0.00000 -0.03081 -0.03074 1.07525 D134 -1.03547 -0.00017 0.00001 -0.03373 -0.03371 -1.06918 D135 3.11925 -0.00006 0.00001 -0.03421 -0.03420 3.08505 D136 1.12442 -0.00026 0.00001 -0.04313 -0.04308 1.08134 D137 1.16070 0.00020 0.00000 -0.02478 -0.02481 1.13589 D138 -0.96776 0.00031 0.00000 -0.02527 -0.02530 -0.99306 D139 -2.96259 0.00012 0.00000 -0.03418 -0.03418 -2.99677 D140 -3.11488 -0.00075 0.00001 -0.04188 -0.04188 3.12642 D141 1.03984 -0.00064 0.00001 -0.04237 -0.04237 0.99746 D142 -0.95500 -0.00084 0.00001 -0.05128 -0.05125 -1.00624 D143 -2.34896 0.00038 0.00000 -0.01349 -0.01357 -2.36253 D144 1.76040 -0.00028 0.00000 -0.01569 -0.01544 1.74496 D145 -0.25928 0.00006 0.00000 -0.00852 -0.00855 -0.26783 D146 1.99282 -0.00021 -0.00001 0.02129 0.02139 2.01421 D147 -2.16564 0.00078 0.00000 0.02893 0.02883 -2.13681 D148 -0.16548 -0.00010 0.00000 0.00933 0.00934 -0.15614 D149 0.48932 -0.00007 0.00000 -0.00886 -0.00893 0.48039 D150 -1.62799 -0.00003 0.00000 -0.00505 -0.00507 -1.63306 D151 2.64163 -0.00019 0.00000 -0.01254 -0.01258 2.62905 D152 2.60768 -0.00025 0.00000 -0.01540 -0.01551 2.59218 D153 0.49038 -0.00021 0.00000 -0.01158 -0.01165 0.47873 D154 -1.52318 -0.00038 0.00000 -0.01908 -0.01916 -1.54234 D155 -1.64553 0.00041 0.00000 0.00870 0.00873 -1.63680 D156 2.52035 0.00045 0.00000 0.01252 0.01260 2.53294 D157 0.50679 0.00028 0.00000 0.00503 0.00508 0.51187 D158 0.55563 0.00084 0.00000 0.03320 0.03325 0.58888 D159 -1.58214 0.00082 0.00000 0.03366 0.03374 -1.54840 D160 2.68724 0.00076 0.00000 0.02894 0.02903 2.71627 D161 2.68431 0.00001 0.00000 0.02218 0.02214 2.70645 D162 0.54655 -0.00001 0.00000 0.02264 0.02263 0.56917 D163 -1.46725 -0.00007 0.00000 0.01792 0.01791 -1.44934 D164 -1.58084 0.00036 0.00000 0.03361 0.03361 -1.54723 D165 2.56458 0.00034 0.00000 0.03407 0.03410 2.59868 D166 0.55078 0.00028 0.00000 0.02935 0.02938 0.58016 D167 0.71075 0.00023 0.00000 0.00595 0.00599 0.71675 D168 2.81599 0.00004 0.00000 0.00028 0.00033 2.81632 D169 -1.40084 0.00007 0.00000 0.00310 0.00313 -1.39771 D170 -0.90529 -0.00004 0.00000 0.00465 0.00467 -0.90062 D171 -2.97209 0.00059 0.00000 0.02367 0.02366 -2.94842 D172 1.19785 -0.00012 0.00000 0.00913 0.00913 1.20698 D173 -2.96739 0.00042 0.00000 0.01905 0.01908 -2.94831 D174 1.24900 0.00104 -0.00001 0.03806 0.03807 1.28707 D175 -0.86425 0.00034 0.00000 0.02353 0.02354 -0.84071 D176 1.20120 -0.00025 0.00000 0.00502 0.00503 1.20623 D177 -0.86560 0.00037 0.00000 0.02404 0.02403 -0.84157 D178 -2.97885 -0.00033 0.00000 0.00950 0.00949 -2.96935 D179 0.64801 0.00033 0.00000 -0.00604 -0.00608 0.64193 D180 2.75360 -0.00022 0.00000 -0.01858 -0.01855 2.73506 D181 -1.46033 -0.00010 0.00000 -0.01446 -0.01447 -1.47479 Item Value Threshold Converged? Maximum Force 0.003958 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.260399 0.001800 NO RMS Displacement 0.068157 0.001200 NO Predicted change in Energy=-1.537606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.461554 -1.558549 1.013120 2 6 0 1.984300 -1.256414 -0.383163 3 6 0 1.225880 -0.912083 -1.432184 4 6 0 2.709134 1.462380 0.559091 5 6 0 2.378264 -0.706243 1.938206 6 6 0 3.299698 0.066151 0.959141 7 6 0 3.470238 -0.943381 -0.233950 8 1 0 1.715047 -0.588162 -2.344179 9 6 0 -0.269767 -0.792231 -1.379516 10 6 0 -0.882592 0.570329 -0.838439 11 6 0 1.531855 1.597803 -0.438694 12 6 0 0.013147 1.635362 -0.038531 13 8 0 1.799383 1.925508 -1.588784 14 6 0 4.278823 -2.185369 0.215911 15 6 0 4.187751 -0.367148 -1.462498 16 6 0 -2.251528 0.266449 -0.085579 17 6 0 -2.764582 1.476838 0.703151 18 6 0 -1.761374 1.902410 1.800001 19 6 0 -0.289035 1.545122 1.471603 20 1 0 -1.191698 1.117680 -1.731419 21 6 0 -0.347255 3.080947 -0.518923 22 16 0 -2.186384 -1.165583 1.153966 23 6 0 -3.755906 -1.971969 0.658914 24 6 0 -3.832893 -1.930848 -0.861189 25 16 0 -3.544232 -0.196573 -1.376494 26 1 0 0.409123 -1.306593 1.125465 27 1 0 1.541613 -2.627161 1.245105 28 1 0 3.505379 2.044976 0.089361 29 1 0 2.445972 1.970834 1.491075 30 1 0 2.976051 -1.341510 2.595788 31 1 0 1.811627 -0.032196 2.585958 32 1 0 4.270695 0.279397 1.421116 33 1 0 -0.658808 -1.599291 -0.760541 34 1 0 -0.696581 -0.945674 -2.375156 35 1 0 4.358494 -2.893764 -0.615233 36 1 0 5.293146 -1.888885 0.504400 37 1 0 3.833918 -2.716623 1.058814 38 1 0 5.225160 -0.128294 -1.201944 39 1 0 4.217105 -1.110826 -2.266676 40 1 0 3.715224 0.533927 -1.846034 41 1 0 -3.730845 1.223406 1.146858 42 1 0 -2.960438 2.289733 -0.002314 43 1 0 -2.035185 1.414096 2.739024 44 1 0 -1.858595 2.979343 1.967991 45 1 0 -0.067458 0.540392 1.836031 46 1 0 0.363359 2.224890 2.026741 47 1 0 -0.146420 3.177547 -1.585363 48 1 0 -1.385161 3.340795 -0.333751 49 1 0 0.273763 3.814439 0.007278 50 1 0 -3.724064 -2.998595 1.036048 51 1 0 -4.606978 -1.453282 1.108306 52 1 0 -4.826241 -2.217245 -1.218756 53 1 0 -3.086697 -2.590264 -1.312088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4091876 0.1754780 0.1587914 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2557.3507217618 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2557.2689666511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001913 0.002818 0.000483 Ang= -0.39 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2386 457. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1281 447. Error on total polarization charges = 0.01121 SCF Done: E(RB3LYP) = -1651.86378658 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0067 D1PCM: C-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 0.000687863 -0.000527130 -0.000211206 2 6 -0.000501240 0.000132481 0.000139650 3 6 0.000113841 0.000643652 -0.001526216 4 6 -0.001468895 -0.000377296 0.001655656 5 6 0.000577910 0.000497388 0.001480918 6 6 0.000206279 -0.000423465 -0.000948363 7 6 0.000924082 -0.001150580 -0.000088243 8 1 0.000626197 0.000256933 0.000425568 9 6 0.000706276 -0.000815461 -0.001359180 10 6 -0.001639595 -0.000128956 -0.001653070 11 6 -0.002782912 0.001096044 0.001561295 12 6 0.000076587 0.000508968 0.000164528 13 8 -0.001586763 0.002239315 0.001768445 14 6 0.000363238 0.000254940 -0.000484697 15 6 -0.001067589 -0.000810931 -0.001411232 16 6 -0.000333325 0.000396155 0.000682853 17 6 -0.000089245 0.000102447 0.000722959 18 6 0.000788890 0.000257481 -0.000224356 19 6 0.001467821 0.000294266 0.000386383 20 1 0.000422102 -0.000679797 -0.000106194 21 6 -0.000720740 -0.000693058 0.000307415 22 16 -0.000782350 -0.000689826 0.002305450 23 6 0.000605150 -0.000135533 0.000641379 24 6 -0.000550369 0.000266531 -0.000555964 25 16 0.000156884 0.000821359 0.000617065 26 1 -0.000365549 0.000580490 0.000493305 27 1 0.000172312 0.000247448 0.000134632 28 1 0.000216058 0.000119450 0.000204376 29 1 0.000208521 -0.000276397 -0.000917809 30 1 -0.000414901 0.000220129 -0.000300467 31 1 0.000041747 0.000325764 0.000561841 32 1 0.000209559 0.000298258 -0.000371625 33 1 -0.000938410 -0.000946067 -0.000204715 34 1 0.000388857 0.000429135 -0.000298026 35 1 -0.000023509 -0.000023023 -0.000186818 36 1 -0.000227159 0.000267594 -0.000010892 37 1 -0.000284571 0.000254849 0.000047942 38 1 0.000396445 -0.000334301 -0.000154979 39 1 0.000287078 -0.000472372 -0.000144679 40 1 0.001606056 -0.001597087 -0.000883555 41 1 0.000466023 0.000076554 -0.000496902 42 1 0.000881116 0.000175114 -0.000384298 43 1 0.000222825 0.000499189 -0.000162043 44 1 0.000226356 0.000246654 0.000075566 45 1 0.000439635 -0.000478451 -0.000332837 46 1 -0.000143750 0.000631936 -0.000311301 47 1 0.000146089 -0.000521843 0.000031145 48 1 0.000029529 -0.001177224 -0.000370028 49 1 -0.000177443 0.000048586 -0.000188854 50 1 0.000030566 0.000214306 0.000034217 51 1 -0.000011296 0.000132001 0.000032786 52 1 0.000286447 -0.000153354 -0.000029221 53 1 0.000131272 -0.000123264 -0.000157607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782912 RMS 0.000721320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004261231 RMS 0.001018455 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 DE= 1.15D-04 DEPred=-1.54D-03 R=-7.45D-02 Trust test=-7.45D-02 RLast= 4.38D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52558. Iteration 1 RMS(Cart)= 0.03562275 RMS(Int)= 0.00025615 Iteration 2 RMS(Cart)= 0.00060957 RMS(Int)= 0.00004307 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87472 -0.00061 -0.00167 0.00000 -0.00170 2.87302 R2 2.94128 0.00047 0.00381 0.00000 0.00376 2.94505 R3 2.05600 -0.00074 0.00135 0.00000 0.00135 2.05734 R4 2.07195 -0.00009 0.00003 0.00000 0.00003 2.07198 R5 2.53125 -0.00017 -0.00182 0.00000 -0.00189 2.52936 R6 2.88347 -0.00187 -0.00088 0.00000 -0.00083 2.88264 R7 2.04924 0.00079 0.00099 0.00000 0.00099 2.05022 R8 2.83717 0.00026 0.00399 0.00000 0.00400 2.84117 R9 2.96287 -0.00413 -0.00609 0.00000 -0.00604 2.95683 R10 2.92749 -0.00211 -0.00508 0.00000 -0.00503 2.92246 R11 2.06497 0.00028 0.00231 0.00000 0.00231 2.06728 R12 2.06696 0.00093 -0.00051 0.00000 -0.00051 2.06645 R13 2.93011 -0.00126 0.00220 0.00000 0.00221 2.93232 R14 2.06433 0.00049 0.00163 0.00000 0.00163 2.06596 R15 2.06577 -0.00063 -0.00053 0.00000 -0.00053 2.06525 R16 2.97096 -0.00293 -0.00815 0.00000 -0.00814 2.96282 R17 2.07158 0.00041 0.00077 0.00000 0.00077 2.07235 R18 2.92677 0.00041 0.00057 0.00000 0.00057 2.92734 R19 2.90071 -0.00151 -0.00381 0.00000 -0.00381 2.89690 R20 3.00276 -0.00268 -0.01238 0.00000 -0.01238 2.99037 R21 2.05783 0.00115 0.00163 0.00000 0.00163 2.05946 R22 2.06751 -0.00037 0.00182 0.00000 0.00182 2.06933 R23 3.03329 -0.00177 -0.00777 0.00000 -0.00776 3.02553 R24 3.00765 -0.00327 -0.00922 0.00000 -0.00920 2.99845 R25 2.06366 0.00060 -0.00097 0.00000 -0.00097 2.06268 R26 2.96874 0.00110 -0.00898 0.00000 -0.00901 2.95974 R27 2.31572 0.00019 -0.00179 0.00000 -0.00179 2.31393 R28 2.91530 -0.00137 -0.00356 0.00000 -0.00357 2.91173 R29 2.95812 0.00007 -0.00169 0.00000 -0.00169 2.95643 R30 2.06920 -0.00017 -0.00078 0.00000 -0.00078 2.06842 R31 2.07007 0.00021 0.00062 0.00000 0.00062 2.07070 R32 2.06202 0.00015 0.00153 0.00000 0.00153 2.06355 R33 2.07109 -0.00023 -0.00028 0.00000 -0.00028 2.07081 R34 2.07063 -0.00015 0.00022 0.00000 0.00022 2.07085 R35 2.05478 0.00233 0.00245 0.00000 0.00245 2.05723 R36 2.89712 0.00167 0.00227 0.00000 0.00226 2.89938 R37 3.58123 0.00032 -0.00429 0.00000 -0.00430 3.57694 R38 3.56149 -0.00016 -0.00310 0.00000 -0.00310 3.55838 R39 2.92182 0.00107 -0.00033 0.00000 -0.00033 2.92149 R40 2.06557 -0.00009 -0.00038 0.00000 -0.00038 2.06520 R41 2.06736 0.00070 0.00232 0.00000 0.00232 2.06968 R42 2.92955 -0.00062 -0.00328 0.00000 -0.00328 2.92627 R43 2.06594 -0.00012 0.00065 0.00000 0.00065 2.06658 R44 2.06790 0.00011 0.00069 0.00000 0.00069 2.06858 R45 2.06265 -0.00061 0.00232 0.00000 0.00232 2.06497 R46 2.06654 0.00058 0.00038 0.00000 0.00038 2.06692 R47 2.05881 0.00011 0.00132 0.00000 0.00132 2.06013 R48 2.05195 0.00123 0.00323 0.00000 0.00323 2.05518 R49 2.07058 0.00008 -0.00024 0.00000 -0.00024 2.07033 R50 3.46327 -0.00030 -0.00301 0.00000 -0.00300 3.46027 R51 2.87731 -0.00100 0.00042 0.00000 0.00042 2.87773 R52 2.06768 0.00000 0.00047 0.00000 0.00047 2.06815 R53 2.06604 -0.00012 0.00060 0.00000 0.00060 2.06665 R54 3.46216 -0.00050 -0.00364 0.00000 -0.00364 3.45852 R55 2.06717 0.00009 0.00062 0.00000 0.00062 2.06780 R56 2.06573 -0.00023 0.00042 0.00000 0.00042 2.06615 A1 1.80738 -0.00006 -0.00088 0.00000 -0.00085 1.80653 A2 1.96188 -0.00034 -0.00270 0.00000 -0.00271 1.95917 A3 1.94194 0.00026 -0.00259 0.00000 -0.00259 1.93935 A4 1.96226 0.00031 0.00330 0.00000 0.00332 1.96558 A5 1.94436 -0.00012 0.00065 0.00000 0.00062 1.94498 A6 1.84885 -0.00004 0.00204 0.00000 0.00205 1.85091 A7 2.18379 0.00248 0.00277 0.00000 0.00264 2.18642 A8 1.86046 -0.00071 0.00193 0.00000 0.00194 1.86240 A9 2.18369 -0.00175 -0.00310 0.00000 -0.00297 2.18072 A10 2.07147 -0.00130 -0.00114 0.00000 -0.00109 2.07038 A11 2.16168 0.00287 -0.00019 0.00000 -0.00024 2.16144 A12 2.04320 -0.00152 0.00019 0.00000 0.00024 2.04344 A13 2.12755 0.00020 -0.00742 0.00000 -0.00702 2.12052 A14 1.88599 -0.00149 0.00262 0.00000 0.00256 1.88855 A15 1.86208 0.00156 0.00334 0.00000 0.00318 1.86526 A16 1.80316 -0.00033 0.00048 0.00000 0.00030 1.80346 A17 1.90215 -0.00009 0.00690 0.00000 0.00681 1.90896 A18 1.86895 0.00003 -0.00660 0.00000 -0.00655 1.86239 A19 1.82089 -0.00019 0.00036 0.00000 0.00044 1.82133 A20 1.94082 0.00061 0.00300 0.00000 0.00295 1.94377 A21 1.96551 -0.00042 0.00057 0.00000 0.00057 1.96607 A22 1.92260 -0.00023 0.00054 0.00000 0.00051 1.92311 A23 1.95523 0.00032 0.00011 0.00000 0.00009 1.95532 A24 1.86036 -0.00008 -0.00432 0.00000 -0.00431 1.85605 A25 1.96154 0.00381 0.00090 0.00000 0.00099 1.96253 A26 2.00320 -0.00426 -0.00592 0.00000 -0.00588 1.99732 A27 1.84204 -0.00039 0.00489 0.00000 0.00481 1.84684 A28 1.79648 0.00000 -0.00274 0.00000 -0.00277 1.79371 A29 1.93604 -0.00061 -0.00166 0.00000 -0.00168 1.93436 A30 1.92691 0.00151 0.00437 0.00000 0.00439 1.93130 A31 1.67127 0.00143 0.00546 0.00000 0.00549 1.67676 A32 1.95229 -0.00051 0.00169 0.00000 0.00164 1.95393 A33 2.04199 -0.00137 -0.00492 0.00000 -0.00488 2.03711 A34 1.92958 -0.00072 -0.00236 0.00000 -0.00236 1.92723 A35 2.00097 -0.00160 -0.00593 0.00000 -0.00596 1.99501 A36 1.86447 0.00244 0.00551 0.00000 0.00552 1.86999 A37 2.05398 -0.00206 -0.00549 0.00000 -0.00534 2.04863 A38 1.89302 0.00099 0.00689 0.00000 0.00688 1.89989 A39 1.92357 0.00058 -0.00286 0.00000 -0.00287 1.92070 A40 1.87988 0.00121 0.01175 0.00000 0.01173 1.89160 A41 1.85426 -0.00039 -0.00333 0.00000 -0.00335 1.85091 A42 1.84830 -0.00019 -0.00750 0.00000 -0.00751 1.84079 A43 2.12167 -0.00048 -0.00191 0.00000 -0.00177 2.11990 A44 1.90611 -0.00015 0.00520 0.00000 0.00516 1.91128 A45 1.83435 0.00035 -0.01107 0.00000 -0.01109 1.82326 A46 1.95081 0.00138 0.00764 0.00000 0.00767 1.95848 A47 1.80585 -0.00073 -0.00482 0.00000 -0.00480 1.80105 A48 1.81218 -0.00053 0.00290 0.00000 0.00289 1.81506 A49 2.18057 0.00069 -0.00757 0.00000 -0.00747 2.17310 A50 2.05099 -0.00299 0.00366 0.00000 0.00363 2.05463 A51 2.03054 0.00217 0.00102 0.00000 0.00103 2.03157 A52 1.97868 0.00001 0.00284 0.00000 0.00281 1.98149 A53 1.91739 0.00186 0.00614 0.00000 0.00622 1.92361 A54 1.90850 -0.00212 -0.01034 0.00000 -0.01040 1.89811 A55 2.02339 -0.00101 -0.00656 0.00000 -0.00659 2.01680 A56 1.73805 0.00171 0.00801 0.00000 0.00803 1.74609 A57 1.88528 -0.00077 -0.00109 0.00000 -0.00112 1.88416 A58 1.91379 -0.00012 -0.00321 0.00000 -0.00321 1.91058 A59 1.92077 0.00030 0.00518 0.00000 0.00518 1.92595 A60 1.98442 0.00043 0.00053 0.00000 0.00053 1.98495 A61 1.88349 -0.00010 0.00091 0.00000 0.00091 1.88440 A62 1.87658 -0.00018 -0.00103 0.00000 -0.00103 1.87555 A63 1.88166 -0.00037 -0.00247 0.00000 -0.00246 1.87919 A64 1.91134 0.00058 -0.00151 0.00000 -0.00151 1.90983 A65 1.92318 0.00030 0.00378 0.00000 0.00378 1.92696 A66 1.97172 -0.00131 -0.00192 0.00000 -0.00192 1.96980 A67 1.87239 0.00013 0.00283 0.00000 0.00283 1.87522 A68 1.89083 0.00016 -0.00123 0.00000 -0.00123 1.88961 A69 1.89147 0.00020 -0.00179 0.00000 -0.00180 1.88968 A70 1.96109 -0.00223 -0.00138 0.00000 -0.00131 1.95977 A71 2.00877 -0.00013 -0.00717 0.00000 -0.00719 2.00158 A72 1.88900 0.00006 -0.00166 0.00000 -0.00168 1.88732 A73 1.84584 0.00246 0.00737 0.00000 0.00735 1.85319 A74 1.89317 0.00072 -0.00212 0.00000 -0.00212 1.89105 A75 1.86079 -0.00074 0.00547 0.00000 0.00549 1.86628 A76 1.94458 0.00147 0.00881 0.00000 0.00889 1.95347 A77 1.89824 -0.00002 0.00093 0.00000 0.00088 1.89912 A78 1.89104 -0.00016 0.00397 0.00000 0.00396 1.89500 A79 1.92775 -0.00009 -0.00527 0.00000 -0.00528 1.92248 A80 1.94883 -0.00146 -0.00297 0.00000 -0.00294 1.94589 A81 1.85020 0.00022 -0.00615 0.00000 -0.00612 1.84409 A82 1.98506 -0.00018 0.00222 0.00000 0.00228 1.98734 A83 1.90062 0.00073 0.00469 0.00000 0.00468 1.90530 A84 1.89878 -0.00016 -0.00187 0.00000 -0.00190 1.89689 A85 1.89323 -0.00019 -0.00224 0.00000 -0.00224 1.89099 A86 1.92167 -0.00015 0.00137 0.00000 0.00135 1.92302 A87 1.86029 -0.00003 -0.00460 0.00000 -0.00459 1.85570 A88 1.96050 -0.00152 0.00021 0.00000 0.00021 1.96070 A89 1.91868 0.00038 -0.00053 0.00000 -0.00054 1.91814 A90 1.92166 0.00075 0.00150 0.00000 0.00151 1.92317 A91 1.91157 0.00052 0.00112 0.00000 0.00114 1.91272 A92 1.89209 0.00025 0.00028 0.00000 0.00026 1.89235 A93 1.85625 -0.00031 -0.00272 0.00000 -0.00272 1.85353 A94 1.91754 0.00044 0.00321 0.00000 0.00321 1.92075 A95 1.97005 -0.00015 -0.00104 0.00000 -0.00104 1.96900 A96 1.91806 -0.00023 0.00044 0.00000 0.00044 1.91851 A97 1.89854 -0.00030 -0.00337 0.00000 -0.00338 1.89517 A98 1.88205 0.00014 -0.00029 0.00000 -0.00029 1.88176 A99 1.87513 0.00011 0.00099 0.00000 0.00099 1.87612 A100 1.69750 0.00026 -0.00334 0.00000 -0.00334 1.69416 A101 1.87664 -0.00008 0.00103 0.00000 0.00104 1.87768 A102 1.87006 0.00004 0.00607 0.00000 0.00607 1.87613 A103 1.92504 -0.00013 0.00022 0.00000 0.00021 1.92525 A104 1.95080 -0.00016 -0.00080 0.00000 -0.00079 1.95001 A105 1.93713 0.00028 -0.00186 0.00000 -0.00187 1.93526 A106 1.90299 0.00003 -0.00431 0.00000 -0.00430 1.89869 A107 1.87381 0.00012 0.00078 0.00000 0.00079 1.87460 A108 1.94462 0.00032 0.00195 0.00000 0.00196 1.94658 A109 1.94013 -0.00017 -0.00378 0.00000 -0.00378 1.93636 A110 1.87441 -0.00013 0.00693 0.00000 0.00694 1.88135 A111 1.92565 -0.00017 -0.00049 0.00000 -0.00049 1.92516 A112 1.90404 0.00003 -0.00497 0.00000 -0.00497 1.89907 A113 1.71932 0.00052 -0.00463 0.00000 -0.00464 1.71468 D1 -2.28917 0.00016 -0.01826 0.00000 -0.01833 -2.30750 D2 0.51464 -0.00026 -0.01417 0.00000 -0.01419 0.50045 D3 -0.16691 0.00031 -0.01627 0.00000 -0.01631 -0.18322 D4 2.63690 -0.00011 -0.01219 0.00000 -0.01217 2.62473 D5 1.90347 0.00021 -0.01722 0.00000 -0.01727 1.88621 D6 -1.57590 -0.00021 -0.01314 0.00000 -0.01313 -1.58903 D7 0.05008 -0.00052 0.01192 0.00000 0.01191 0.06199 D8 -2.02200 -0.00045 0.00955 0.00000 0.00955 -2.01245 D9 2.17444 -0.00049 0.01261 0.00000 0.01262 2.18706 D10 -2.07192 -0.00024 0.01396 0.00000 0.01394 -2.05798 D11 2.13918 -0.00017 0.01159 0.00000 0.01158 2.15076 D12 0.05244 -0.00020 0.01465 0.00000 0.01465 0.06709 D13 2.13896 -0.00032 0.00866 0.00000 0.00864 2.14761 D14 0.06688 -0.00025 0.00629 0.00000 0.00628 0.07317 D15 -2.01986 -0.00028 0.00935 0.00000 0.00936 -2.01050 D16 2.99751 0.00100 0.00511 0.00000 0.00511 3.00261 D17 -0.01485 0.00071 0.01503 0.00000 0.01500 0.00015 D18 0.25465 0.00108 -0.00092 0.00000 -0.00096 0.25369 D19 -2.75771 0.00079 0.00901 0.00000 0.00893 -2.74877 D20 -0.84209 0.00007 0.00644 0.00000 0.00643 -0.83567 D21 1.16291 -0.00018 0.00700 0.00000 0.00698 1.16989 D22 -2.96182 0.00164 0.01210 0.00000 0.01208 -2.94974 D23 1.96175 0.00070 0.01193 0.00000 0.01192 1.97367 D24 -2.31643 0.00044 0.01250 0.00000 0.01248 -2.30395 D25 -0.15797 0.00227 0.01759 0.00000 0.01758 -0.14040 D26 1.45262 0.00187 0.01537 0.00000 0.01542 1.46804 D27 -0.68542 0.00093 -0.00224 0.00000 -0.00222 -0.68764 D28 -2.70148 0.00028 0.00443 0.00000 0.00445 -2.69702 D29 -1.56167 0.00158 0.02526 0.00000 0.02526 -1.53640 D30 2.58348 0.00063 0.00765 0.00000 0.00762 2.59110 D31 0.56743 -0.00002 0.01431 0.00000 0.01429 0.58172 D32 -1.30970 -0.00085 -0.03188 0.00000 -0.03198 -1.34168 D33 0.73534 -0.00104 -0.03889 0.00000 -0.03896 0.69638 D34 2.86109 -0.00202 -0.03356 0.00000 -0.03362 2.82747 D35 2.89261 0.00081 -0.02953 0.00000 -0.02962 2.86299 D36 -1.34553 0.00061 -0.03654 0.00000 -0.03660 -1.38214 D37 0.78021 -0.00037 -0.03121 0.00000 -0.03126 0.74895 D38 0.88802 0.00072 -0.02483 0.00000 -0.02486 0.86316 D39 2.93306 0.00053 -0.03184 0.00000 -0.03184 2.90122 D40 -1.22438 -0.00046 -0.02651 0.00000 -0.02650 -1.25087 D41 1.59638 0.00323 0.05428 0.00000 0.05427 1.65065 D42 -1.77307 0.00274 0.04010 0.00000 0.04005 -1.73302 D43 -2.56621 0.00106 0.05337 0.00000 0.05337 -2.51284 D44 0.34753 0.00057 0.03919 0.00000 0.03915 0.38668 D45 -0.58319 0.00089 0.04893 0.00000 0.04887 -0.53432 D46 2.33054 0.00040 0.03475 0.00000 0.03465 2.36519 D47 1.59299 -0.00225 -0.01542 0.00000 -0.01534 1.57765 D48 -0.57169 0.00081 -0.00697 0.00000 -0.00695 -0.57864 D49 -2.63265 -0.00068 -0.00977 0.00000 -0.00975 -2.64240 D50 -2.60575 -0.00176 -0.01142 0.00000 -0.01136 -2.61711 D51 1.51276 0.00131 -0.00296 0.00000 -0.00297 1.50979 D52 -0.54820 -0.00018 -0.00577 0.00000 -0.00577 -0.55397 D53 -0.53815 -0.00180 -0.01640 0.00000 -0.01636 -0.55451 D54 -2.70283 0.00126 -0.00795 0.00000 -0.00797 -2.71080 D55 1.51940 -0.00023 -0.01076 0.00000 -0.01077 1.50863 D56 -1.28913 -0.00238 0.00389 0.00000 0.00378 -1.28535 D57 2.97050 -0.00228 0.00017 0.00000 0.00011 2.97061 D58 0.86193 -0.00379 -0.00107 0.00000 -0.00112 0.86082 D59 0.84780 -0.00007 -0.00015 0.00000 -0.00019 0.84760 D60 -1.17576 0.00004 -0.00387 0.00000 -0.00387 -1.17963 D61 2.99886 -0.00147 -0.00511 0.00000 -0.00509 2.99377 D62 2.91516 -0.00008 -0.00158 0.00000 -0.00164 2.91351 D63 0.89160 0.00003 -0.00529 0.00000 -0.00531 0.88628 D64 -1.21697 -0.00148 -0.00653 0.00000 -0.00654 -1.22351 D65 1.26720 -0.00047 -0.01202 0.00000 -0.01203 1.25517 D66 -2.94673 -0.00048 -0.00974 0.00000 -0.00974 -2.95647 D67 -0.83397 -0.00043 -0.00876 0.00000 -0.00876 -0.84273 D68 3.10709 0.00061 -0.00592 0.00000 -0.00591 3.10118 D69 -1.10683 0.00059 -0.00364 0.00000 -0.00363 -1.11046 D70 1.00593 0.00064 -0.00265 0.00000 -0.00265 1.00328 D71 -0.98813 -0.00020 -0.01110 0.00000 -0.01111 -0.99924 D72 1.08113 -0.00021 -0.00882 0.00000 -0.00883 1.07230 D73 -3.08929 -0.00017 -0.00784 0.00000 -0.00784 -3.09714 D74 3.07753 -0.00050 -0.00561 0.00000 -0.00559 3.07193 D75 -1.15002 0.00018 -0.00081 0.00000 -0.00079 -1.15081 D76 0.96839 -0.00025 -0.00172 0.00000 -0.00171 0.96668 D77 1.14101 -0.00029 -0.00519 0.00000 -0.00519 1.13581 D78 -3.08654 0.00039 -0.00039 0.00000 -0.00040 -3.08693 D79 -0.96813 -0.00003 -0.00131 0.00000 -0.00131 -0.96944 D80 -1.00305 -0.00012 -0.00233 0.00000 -0.00234 -1.00540 D81 1.05259 0.00056 0.00247 0.00000 0.00245 1.05504 D82 -3.11219 0.00013 0.00155 0.00000 0.00154 -3.11065 D83 -0.26261 0.00041 -0.01684 0.00000 -0.01683 -0.27944 D84 -2.57448 -0.00107 -0.03301 0.00000 -0.03306 -2.60755 D85 1.77368 -0.00057 -0.03316 0.00000 -0.03321 1.74047 D86 1.88212 0.00125 -0.00171 0.00000 -0.00167 1.88044 D87 -0.42976 -0.00022 -0.01788 0.00000 -0.01790 -0.44766 D88 -2.36478 0.00028 -0.01804 0.00000 -0.01806 -2.38284 D89 -2.42686 0.00140 -0.00659 0.00000 -0.00656 -2.43342 D90 1.54445 -0.00008 -0.02277 0.00000 -0.02279 1.52166 D91 -0.39058 0.00043 -0.02292 0.00000 -0.02294 -0.41352 D92 0.49655 -0.00082 -0.00593 0.00000 -0.00600 0.49055 D93 -1.79849 -0.00110 -0.00480 0.00000 -0.00486 -1.80335 D94 2.41848 0.00001 -0.00086 0.00000 -0.00092 2.41755 D95 2.78983 0.00003 0.00949 0.00000 0.00942 2.79925 D96 0.49478 -0.00025 0.01061 0.00000 0.01057 0.50535 D97 -1.57143 0.00087 0.01456 0.00000 0.01450 -1.55693 D98 -1.55393 -0.00040 0.01342 0.00000 0.01339 -1.54054 D99 2.43421 -0.00067 0.01455 0.00000 0.01453 2.44874 D100 0.36799 0.00044 0.01849 0.00000 0.01847 0.38646 D101 2.94261 0.00028 -0.01378 0.00000 -0.01376 2.92884 D102 0.82853 -0.00114 -0.01711 0.00000 -0.01710 0.81144 D103 -1.25057 -0.00016 -0.01834 0.00000 -0.01831 -1.26888 D104 0.54455 -0.00018 -0.02370 0.00000 -0.02370 0.52085 D105 -1.56952 -0.00161 -0.02702 0.00000 -0.02703 -1.59655 D106 2.63456 -0.00062 -0.02825 0.00000 -0.02824 2.60632 D107 -1.39088 0.00036 -0.02287 0.00000 -0.02288 -1.41376 D108 2.77824 -0.00106 -0.02619 0.00000 -0.02622 2.75202 D109 0.69913 -0.00008 -0.02743 0.00000 -0.02743 0.67171 D110 -2.22827 -0.00252 -0.00931 0.00000 -0.00948 -2.23776 D111 0.01332 -0.00075 -0.00382 0.00000 -0.00392 0.00939 D112 2.02963 -0.00103 -0.00298 0.00000 -0.00308 2.02655 D113 1.13878 -0.00143 0.00435 0.00000 0.00424 1.14302 D114 -2.90282 0.00034 0.00984 0.00000 0.00980 -2.89302 D115 -0.88650 0.00006 0.01068 0.00000 0.01065 -0.87586 D116 -1.09234 0.00057 0.01037 0.00000 0.01034 -1.08200 D117 1.04092 0.00046 0.01156 0.00000 0.01156 1.05248 D118 3.08037 0.00075 0.00881 0.00000 0.00882 3.08919 D119 2.91956 -0.00030 0.00639 0.00000 0.00634 2.92591 D120 -1.23037 -0.00041 0.00758 0.00000 0.00756 -1.22281 D121 0.80909 -0.00013 0.00483 0.00000 0.00482 0.81391 D122 0.98817 -0.00139 0.00072 0.00000 0.00067 0.98884 D123 3.12142 -0.00149 0.00191 0.00000 0.00189 3.12331 D124 -1.12231 -0.00121 -0.00083 0.00000 -0.00085 -1.12316 D125 -1.05367 0.00036 0.01891 0.00000 0.01892 -1.03475 D126 1.06861 0.00018 0.01616 0.00000 0.01617 1.08478 D127 -3.12180 0.00006 0.01704 0.00000 0.01705 -3.10476 D128 1.02424 0.00040 0.02196 0.00000 0.02197 1.04621 D129 -3.13666 0.00022 0.01921 0.00000 0.01923 -3.11744 D130 -1.04390 0.00010 0.02009 0.00000 0.02010 -1.02379 D131 -3.13980 -0.00021 0.01803 0.00000 0.01801 -3.12179 D132 -1.01752 -0.00039 0.01528 0.00000 0.01526 -1.00226 D133 1.07525 -0.00051 0.01616 0.00000 0.01614 1.09139 D134 -1.06918 0.00070 0.01772 0.00000 0.01772 -1.05146 D135 3.08505 -0.00012 0.01798 0.00000 0.01797 3.10302 D136 1.08134 -0.00028 0.02264 0.00000 0.02263 1.10397 D137 1.13589 0.00084 0.01304 0.00000 0.01305 1.14894 D138 -0.99306 0.00002 0.01330 0.00000 0.01330 -0.97976 D139 -2.99677 -0.00014 0.01796 0.00000 0.01796 -2.97881 D140 3.12642 0.00153 0.02201 0.00000 0.02201 -3.13475 D141 0.99746 0.00071 0.02227 0.00000 0.02227 1.01974 D142 -1.00624 0.00055 0.02694 0.00000 0.02693 -0.97932 D143 -2.36253 -0.00014 0.00713 0.00000 0.00715 -2.35538 D144 1.74496 0.00094 0.00811 0.00000 0.00805 1.75302 D145 -0.26783 -0.00068 0.00449 0.00000 0.00450 -0.26333 D146 2.01421 0.00023 -0.01124 0.00000 -0.01127 2.00294 D147 -2.13681 -0.00201 -0.01515 0.00000 -0.01513 -2.15194 D148 -0.15614 0.00080 -0.00491 0.00000 -0.00491 -0.16105 D149 0.48039 -0.00015 0.00469 0.00000 0.00471 0.48510 D150 -1.63306 -0.00031 0.00266 0.00000 0.00267 -1.63039 D151 2.62905 -0.00059 0.00661 0.00000 0.00662 2.63567 D152 2.59218 0.00075 0.00815 0.00000 0.00818 2.60036 D153 0.47873 0.00058 0.00612 0.00000 0.00614 0.48487 D154 -1.54234 0.00030 0.01007 0.00000 0.01009 -1.53225 D155 -1.63680 0.00004 -0.00459 0.00000 -0.00460 -1.64140 D156 2.53294 -0.00012 -0.00662 0.00000 -0.00664 2.52630 D157 0.51187 -0.00040 -0.00267 0.00000 -0.00269 0.50918 D158 0.58888 -0.00067 -0.01748 0.00000 -0.01749 0.57139 D159 -1.54840 -0.00049 -0.01773 0.00000 -0.01776 -1.56615 D160 2.71627 -0.00054 -0.01526 0.00000 -0.01528 2.70099 D161 2.70645 0.00001 -0.01164 0.00000 -0.01163 2.69482 D162 0.56917 0.00019 -0.01189 0.00000 -0.01189 0.55728 D163 -1.44934 0.00014 -0.00941 0.00000 -0.00941 -1.45875 D164 -1.54723 -0.00022 -0.01767 0.00000 -0.01767 -1.56489 D165 2.59868 -0.00004 -0.01792 0.00000 -0.01793 2.58075 D166 0.58016 -0.00008 -0.01544 0.00000 -0.01545 0.56471 D167 0.71675 0.00044 -0.00315 0.00000 -0.00316 0.71358 D168 2.81632 0.00023 -0.00017 0.00000 -0.00019 2.81614 D169 -1.39771 0.00022 -0.00165 0.00000 -0.00166 -1.39936 D170 -0.90062 0.00021 -0.00245 0.00000 -0.00246 -0.90308 D171 -2.94842 0.00011 -0.01244 0.00000 -0.01243 -2.96086 D172 1.20698 -0.00003 -0.00480 0.00000 -0.00480 1.20218 D173 -2.94831 0.00029 -0.01003 0.00000 -0.01003 -2.95835 D174 1.28707 0.00020 -0.02001 0.00000 -0.02001 1.26706 D175 -0.84071 0.00005 -0.01237 0.00000 -0.01237 -0.85309 D176 1.20623 0.00017 -0.00265 0.00000 -0.00265 1.20359 D177 -0.84157 0.00007 -0.01263 0.00000 -0.01263 -0.85419 D178 -2.96935 -0.00008 -0.00499 0.00000 -0.00499 -2.97434 D179 0.64193 -0.00047 0.00320 0.00000 0.00321 0.64513 D180 2.73506 -0.00009 0.00975 0.00000 0.00974 2.74480 D181 -1.47479 -0.00023 0.00760 0.00000 0.00761 -1.46719 Item Value Threshold Converged? Maximum Force 0.004261 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.137349 0.001800 NO RMS Displacement 0.035727 0.001200 NO Predicted change in Energy=-5.821906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.502125 -1.572960 1.031725 2 6 0 1.997279 -1.259626 -0.371152 3 6 0 1.219617 -0.931963 -1.410099 4 6 0 2.695855 1.458621 0.569178 5 6 0 2.433262 -0.720230 1.945292 6 6 0 3.321065 0.076560 0.952940 7 6 0 3.479166 -0.919583 -0.247428 8 1 0 1.692142 -0.602465 -2.329460 9 6 0 -0.278193 -0.825824 -1.334172 10 6 0 -0.885575 0.540614 -0.816446 11 6 0 1.528307 1.565148 -0.439355 12 6 0 0.014167 1.614791 -0.041887 13 8 0 1.798676 1.872954 -1.593263 14 6 0 4.321745 -2.148189 0.177124 15 6 0 4.153203 -0.315078 -1.484465 16 6 0 -2.259755 0.262004 -0.073710 17 6 0 -2.756159 1.484415 0.709443 18 6 0 -1.748675 1.920796 1.797848 19 6 0 -0.278156 1.562978 1.470063 20 1 0 -1.179037 1.070064 -1.724736 21 6 0 -0.356095 3.045264 -0.555934 22 16 0 -2.214502 -1.172372 1.160524 23 6 0 -3.786938 -1.959168 0.649337 24 6 0 -3.854467 -1.907005 -0.871101 25 16 0 -3.550737 -0.173545 -1.373483 26 1 0 0.449361 -1.327871 1.161673 27 1 0 1.593857 -2.642873 1.253225 28 1 0 3.478417 2.073456 0.114955 29 1 0 2.413328 1.949811 1.504430 30 1 0 3.055343 -1.354277 2.582639 31 1 0 1.876121 -0.061866 2.616515 32 1 0 4.297096 0.303419 1.398496 33 1 0 -0.656863 -1.630699 -0.704491 34 1 0 -0.717247 -0.997076 -2.322616 35 1 0 4.387529 -2.851850 -0.658699 36 1 0 5.339733 -1.839598 0.440129 37 1 0 3.908950 -2.690520 1.030298 38 1 0 5.189452 -0.052704 -1.243250 39 1 0 4.180872 -1.046283 -2.300218 40 1 0 3.649741 0.580099 -1.845461 41 1 0 -3.720567 1.243996 1.163810 42 1 0 -2.957150 2.294802 0.000637 43 1 0 -2.015629 1.445062 2.745661 44 1 0 -1.848640 2.999329 1.956046 45 1 0 -0.047489 0.568449 1.859645 46 1 0 0.374422 2.259071 2.004781 47 1 0 -0.180720 3.113564 -1.629742 48 1 0 -1.391853 3.310116 -0.356347 49 1 0 0.275688 3.793561 -0.064828 50 1 0 -3.774954 -2.989105 1.019250 51 1 0 -4.636491 -1.434565 1.095496 52 1 0 -4.844376 -2.193262 -1.239173 53 1 0 -3.107301 -2.568120 -1.318428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4125967 0.1743560 0.1583513 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2557.6476227340 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2557.5659344536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000983 0.001341 0.000217 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000931 -0.001477 -0.000266 Ang= 0.20 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= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2442 1284. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2925 2924. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -1651.86450466 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0067 D1PCM: C-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 0.000936225 -0.000059781 -0.000821740 2 6 -0.001128199 0.001024265 -0.000078639 3 6 0.000069194 -0.001405415 -0.001191461 4 6 0.000060641 0.001042178 0.000580114 5 6 0.000577303 -0.000368436 0.000977728 6 6 -0.001332267 -0.000694183 -0.001554405 7 6 0.000106882 0.000122502 0.000773391 8 1 0.000190664 -0.000154836 0.000175345 9 6 -0.000767107 0.000266644 0.002138219 10 6 0.000039560 0.000171472 -0.000135721 11 6 -0.001098734 0.000338233 -0.000975672 12 6 0.000031950 -0.000917367 -0.000770343 13 8 0.000616697 0.001630124 0.002406012 14 6 -0.000273174 -0.000130560 -0.000027830 15 6 0.000468932 -0.000213436 -0.000367013 16 6 0.000616208 0.000953395 -0.000381132 17 6 -0.000175290 -0.001126202 -0.000304367 18 6 0.000112861 0.000103093 -0.000706231 19 6 -0.000169243 0.000586341 0.000301955 20 1 0.000736513 -0.001056875 -0.000566190 21 6 0.000544915 -0.000695705 -0.000231737 22 16 -0.000510688 -0.000251494 0.000954855 23 6 0.000072781 -0.001588869 0.000335027 24 6 -0.001657816 0.000580352 0.000366769 25 16 -0.000318799 0.000294466 0.000430452 26 1 -0.000489129 0.000555904 -0.000152532 27 1 0.000083613 0.000266272 -0.000075536 28 1 -0.000521269 -0.000170287 0.000636082 29 1 0.000069391 -0.000569801 -0.000650380 30 1 -0.000075953 -0.000227827 0.000193747 31 1 0.000383423 -0.000319327 0.000236600 32 1 0.000225768 -0.000005505 -0.000061890 33 1 -0.000236349 0.000013657 -0.000808743 34 1 0.000290213 0.000683999 -0.000380606 35 1 -0.000162125 0.000243963 0.000152239 36 1 0.000199213 -0.000098599 -0.000003048 37 1 0.000240957 0.000075553 0.000282501 38 1 0.000249494 -0.000058627 0.000190970 39 1 -0.000083746 -0.000101219 -0.000161432 40 1 0.000184828 -0.000344329 -0.000282929 41 1 0.000013754 -0.000151454 -0.000157744 42 1 -0.000071879 0.000661339 0.000071980 43 1 0.000091057 -0.000039758 0.000196569 44 1 0.000233455 0.000318497 0.000406611 45 1 0.000455779 -0.000538713 0.000010557 46 1 -0.000028872 0.000334094 -0.000137260 47 1 -0.000140196 0.000023699 -0.000147664 48 1 0.000129109 0.000282317 0.000171213 49 1 -0.000048689 -0.000032172 -0.000307194 50 1 0.000219745 0.000687256 0.000096357 51 1 0.000087013 0.000284613 0.000016304 52 1 0.000659158 -0.000133041 -0.000564263 53 1 0.000292229 -0.000090410 -0.000097897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406012 RMS 0.000592605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204370 RMS 0.000413737 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00267 0.00292 0.00301 Eigenvalues --- 0.00329 0.00392 0.00419 0.00573 0.00711 Eigenvalues --- 0.00892 0.01024 0.01354 0.01392 0.01718 Eigenvalues --- 0.01893 0.02228 0.02510 0.02736 0.02864 Eigenvalues --- 0.03264 0.03472 0.03624 0.03728 0.04059 Eigenvalues --- 0.04107 0.04222 0.04304 0.04465 0.04677 Eigenvalues --- 0.04761 0.04798 0.04853 0.04984 0.05051 Eigenvalues --- 0.05113 0.05179 0.05270 0.05291 0.05328 Eigenvalues --- 0.05474 0.05603 0.05614 0.05648 0.05693 Eigenvalues --- 0.05848 0.05922 0.05941 0.06161 0.06276 Eigenvalues --- 0.06381 0.07017 0.07255 0.07601 0.07614 Eigenvalues --- 0.07930 0.08154 0.08226 0.08316 0.08525 Eigenvalues --- 0.08775 0.09434 0.09613 0.09831 0.09989 Eigenvalues --- 0.10020 0.10540 0.10604 0.10723 0.10903 Eigenvalues --- 0.10968 0.11318 0.11445 0.11991 0.12466 Eigenvalues --- 0.12546 0.14478 0.15095 0.15728 0.15849 Eigenvalues --- 0.15903 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16328 0.18154 Eigenvalues --- 0.18983 0.19226 0.20302 0.20510 0.21190 Eigenvalues --- 0.21384 0.21875 0.21951 0.23222 0.23605 Eigenvalues --- 0.24272 0.24564 0.25272 0.25366 0.25408 Eigenvalues --- 0.25634 0.26453 0.26510 0.27271 0.27427 Eigenvalues --- 0.27474 0.27619 0.28091 0.28471 0.28887 Eigenvalues --- 0.28963 0.29868 0.29985 0.31066 0.31926 Eigenvalues --- 0.33365 0.33471 0.33654 0.33660 0.33849 Eigenvalues --- 0.33894 0.33897 0.33957 0.33969 0.34005 Eigenvalues --- 0.34027 0.34040 0.34060 0.34068 0.34091 Eigenvalues --- 0.34124 0.34151 0.34183 0.34194 0.34231 Eigenvalues --- 0.34336 0.34344 0.34370 0.34415 0.34456 Eigenvalues --- 0.34739 0.34905 0.35099 0.35161 0.36096 Eigenvalues --- 0.40395 0.53727 0.85316 RFO step: Lambda=-9.85464681D-04 EMin= 2.29187583D-03 Quartic linear search produced a step of -0.00625. Iteration 1 RMS(Cart)= 0.02773827 RMS(Int)= 0.00056507 Iteration 2 RMS(Cart)= 0.00080876 RMS(Int)= 0.00012851 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00012851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87302 0.00004 -0.00001 0.00065 0.00066 2.87367 R2 2.94505 -0.00104 0.00002 -0.00774 -0.00784 2.93720 R3 2.05734 -0.00048 0.00001 -0.00224 -0.00223 2.05511 R4 2.07198 -0.00007 0.00000 -0.00017 -0.00017 2.07181 R5 2.52936 0.00079 -0.00001 0.00257 0.00251 2.53188 R6 2.88264 -0.00034 -0.00001 0.00129 0.00138 2.88402 R7 2.05022 0.00022 0.00001 -0.00031 -0.00030 2.04992 R8 2.84117 -0.00116 0.00002 -0.00611 -0.00607 2.83510 R9 2.95683 -0.00126 -0.00003 -0.00099 -0.00107 2.95576 R10 2.92246 -0.00067 -0.00003 0.00167 0.00169 2.92415 R11 2.06728 -0.00037 0.00001 -0.00305 -0.00304 2.06424 R12 2.06645 0.00069 0.00000 0.00234 0.00233 2.06879 R13 2.93232 -0.00111 0.00001 -0.00532 -0.00539 2.92694 R14 2.06596 -0.00012 0.00001 -0.00171 -0.00170 2.06425 R15 2.06525 -0.00003 0.00000 0.00029 0.00028 2.06553 R16 2.96282 0.00014 -0.00005 0.00811 0.00802 2.97084 R17 2.07235 0.00003 0.00000 -0.00055 -0.00054 2.07181 R18 2.92734 0.00013 0.00000 -0.00003 -0.00003 2.92731 R19 2.89690 0.00011 -0.00002 0.00316 0.00313 2.90004 R20 2.99037 0.00046 -0.00007 0.01235 0.01237 3.00274 R21 2.05946 0.00038 0.00001 -0.00021 -0.00020 2.05926 R22 2.06933 -0.00062 0.00001 -0.00332 -0.00331 2.06602 R23 3.02553 -0.00010 -0.00004 0.00693 0.00695 3.03248 R24 2.99845 -0.00078 -0.00005 0.00425 0.00419 3.00264 R25 2.06268 0.00080 -0.00001 0.00265 0.00265 2.06533 R26 2.95974 0.00166 -0.00005 0.01294 0.01286 2.97260 R27 2.31393 0.00220 -0.00001 0.00319 0.00318 2.31710 R28 2.91173 -0.00022 -0.00002 0.00212 0.00212 2.91385 R29 2.95643 0.00068 -0.00001 0.00337 0.00336 2.95980 R30 2.06842 0.00016 0.00000 0.00097 0.00097 2.06939 R31 2.07070 -0.00005 0.00000 -0.00062 -0.00062 2.07007 R32 2.06355 -0.00037 0.00001 -0.00227 -0.00226 2.06129 R33 2.07081 -0.00003 0.00000 0.00009 0.00009 2.07090 R34 2.07085 -0.00013 0.00000 -0.00056 -0.00055 2.07030 R35 2.05723 0.00040 0.00001 -0.00066 -0.00065 2.05658 R36 2.89938 0.00086 0.00001 0.00129 0.00136 2.90073 R37 3.57694 0.00046 -0.00002 0.00582 0.00579 3.58273 R38 3.55838 0.00014 -0.00002 0.00405 0.00403 3.56241 R39 2.92149 0.00065 0.00000 0.00219 0.00218 2.92367 R40 2.06520 0.00018 0.00000 0.00054 0.00054 2.06573 R41 2.06968 -0.00027 0.00001 -0.00255 -0.00254 2.06714 R42 2.92627 0.00011 -0.00002 0.00258 0.00252 2.92879 R43 2.06658 -0.00018 0.00000 -0.00113 -0.00113 2.06546 R44 2.06858 -0.00009 0.00000 -0.00089 -0.00089 2.06770 R45 2.06497 -0.00057 0.00001 -0.00328 -0.00327 2.06170 R46 2.06692 0.00030 0.00000 0.00047 0.00047 2.06740 R47 2.06013 -0.00021 0.00001 -0.00185 -0.00184 2.05829 R48 2.05518 -0.00032 0.00002 -0.00333 -0.00331 2.05187 R49 2.07033 0.00015 0.00000 0.00051 0.00051 2.07084 R50 3.46027 0.00019 -0.00002 0.00351 0.00350 3.46377 R51 2.87773 -0.00070 0.00000 -0.00213 -0.00212 2.87561 R52 2.06815 -0.00014 0.00000 -0.00073 -0.00073 2.06742 R53 2.06665 -0.00020 0.00000 -0.00108 -0.00108 2.06556 R54 3.45852 0.00015 -0.00002 0.00461 0.00459 3.46311 R55 2.06780 -0.00012 0.00000 -0.00082 -0.00081 2.06698 R56 2.06615 -0.00020 0.00000 -0.00097 -0.00097 2.06518 A1 1.80653 0.00005 -0.00001 0.00233 0.00224 1.80877 A2 1.95917 0.00018 -0.00002 0.00554 0.00554 1.96471 A3 1.93935 0.00013 -0.00001 0.00178 0.00181 1.94116 A4 1.96558 -0.00024 0.00002 -0.00349 -0.00346 1.96212 A5 1.94498 -0.00012 0.00000 -0.00323 -0.00321 1.94178 A6 1.85091 0.00000 0.00001 -0.00278 -0.00280 1.84811 A7 2.18642 0.00024 0.00002 -0.00146 -0.00168 2.18474 A8 1.86240 -0.00012 0.00001 0.00385 0.00383 1.86624 A9 2.18072 -0.00016 -0.00002 -0.00626 -0.00609 2.17463 A10 2.07038 -0.00026 -0.00001 -0.00214 -0.00201 2.06837 A11 2.16144 0.00106 0.00000 0.00817 0.00787 2.16931 A12 2.04344 -0.00078 0.00000 -0.00530 -0.00517 2.03827 A13 2.12052 0.00021 -0.00004 -0.00302 -0.00313 2.11740 A14 1.88855 -0.00070 0.00002 -0.00780 -0.00774 1.88080 A15 1.86526 0.00061 0.00002 0.00656 0.00654 1.87180 A16 1.80346 -0.00010 0.00000 -0.00358 -0.00373 1.79973 A17 1.90896 -0.00035 0.00004 -0.00260 -0.00243 1.90653 A18 1.86239 0.00031 -0.00004 0.01230 0.01227 1.87467 A19 1.82133 0.00038 0.00000 0.00301 0.00283 1.82416 A20 1.94377 -0.00016 0.00002 -0.00485 -0.00478 1.93898 A21 1.96607 -0.00030 0.00000 -0.00227 -0.00221 1.96386 A22 1.92311 -0.00017 0.00000 -0.00055 -0.00051 1.92261 A23 1.95532 -0.00004 0.00000 -0.00170 -0.00163 1.95369 A24 1.85605 0.00026 -0.00002 0.00601 0.00595 1.86200 A25 1.96253 0.00102 0.00000 0.00409 0.00427 1.96681 A26 1.99732 -0.00123 -0.00003 -0.01474 -0.01493 1.98239 A27 1.84684 -0.00031 0.00003 -0.00567 -0.00571 1.84113 A28 1.79371 0.00011 -0.00002 0.01252 0.01244 1.80615 A29 1.93436 0.00000 -0.00001 0.00521 0.00515 1.93952 A30 1.93130 0.00045 0.00002 -0.00069 -0.00069 1.93061 A31 1.67676 0.00001 0.00003 -0.00191 -0.00208 1.67468 A32 1.95393 -0.00012 0.00001 0.00573 0.00578 1.95970 A33 2.03711 -0.00012 -0.00003 -0.00701 -0.00698 2.03013 A34 1.92723 0.00005 -0.00001 0.00701 0.00706 1.93429 A35 1.99501 -0.00030 -0.00003 -0.00417 -0.00419 1.99083 A36 1.86999 0.00042 0.00003 0.00097 0.00096 1.87095 A37 2.04863 -0.00055 -0.00003 0.00008 0.00004 2.04868 A38 1.89989 0.00028 0.00004 -0.00136 -0.00141 1.89848 A39 1.92070 0.00010 -0.00002 0.00067 0.00070 1.92140 A40 1.89160 -0.00011 0.00007 -0.01154 -0.01145 1.88015 A41 1.85091 0.00006 -0.00002 0.00095 0.00090 1.85181 A42 1.84079 0.00029 -0.00004 0.01270 0.01267 1.85346 A43 2.11990 -0.00014 -0.00001 0.00013 0.00010 2.12000 A44 1.91128 -0.00067 0.00003 -0.00943 -0.00936 1.90192 A45 1.82326 0.00067 -0.00006 0.01805 0.01791 1.84117 A46 1.95848 0.00071 0.00004 -0.00214 -0.00222 1.95627 A47 1.80105 -0.00032 -0.00003 0.00416 0.00405 1.80511 A48 1.81506 -0.00023 0.00002 -0.00916 -0.00907 1.80600 A49 2.17310 -0.00047 -0.00004 0.00721 0.00635 2.17945 A50 2.05463 -0.00164 0.00002 -0.00261 -0.00400 2.05063 A51 2.03157 0.00212 0.00001 0.01363 0.01236 2.04393 A52 1.98149 -0.00006 0.00002 -0.00361 -0.00367 1.97782 A53 1.92361 0.00006 0.00003 -0.00705 -0.00703 1.91659 A54 1.89811 -0.00005 -0.00006 0.01122 0.01113 1.90923 A55 2.01680 -0.00021 -0.00004 -0.00138 -0.00144 2.01536 A56 1.74609 0.00041 0.00005 0.00087 0.00093 1.74701 A57 1.88416 -0.00012 -0.00001 0.00254 0.00257 1.88673 A58 1.91058 0.00039 -0.00002 0.00459 0.00457 1.91515 A59 1.92595 -0.00041 0.00003 -0.00695 -0.00692 1.91904 A60 1.98495 0.00014 0.00000 0.00062 0.00062 1.98557 A61 1.88440 -0.00008 0.00001 -0.00177 -0.00176 1.88264 A62 1.87555 -0.00019 -0.00001 0.00087 0.00085 1.87640 A63 1.87919 0.00013 -0.00001 0.00266 0.00264 1.88183 A64 1.90983 0.00061 -0.00001 0.00522 0.00522 1.91505 A65 1.92696 -0.00020 0.00002 -0.00437 -0.00435 1.92261 A66 1.96980 -0.00049 -0.00001 -0.00271 -0.00272 1.96708 A67 1.87522 -0.00007 0.00002 -0.00141 -0.00139 1.87383 A68 1.88961 -0.00005 -0.00001 0.00153 0.00152 1.89113 A69 1.88968 0.00022 -0.00001 0.00185 0.00183 1.89150 A70 1.95977 -0.00064 -0.00001 0.00159 0.00154 1.96131 A71 2.00158 -0.00002 -0.00004 0.00466 0.00457 2.00614 A72 1.88732 0.00003 -0.00001 -0.00518 -0.00514 1.88218 A73 1.85319 0.00090 0.00004 0.00512 0.00518 1.85838 A74 1.89105 0.00042 -0.00001 0.00287 0.00285 1.89389 A75 1.86628 -0.00067 0.00003 -0.00948 -0.00947 1.85681 A76 1.95347 0.00017 0.00005 -0.00470 -0.00467 1.94880 A77 1.89912 0.00012 0.00001 0.00307 0.00307 1.90219 A78 1.89500 -0.00014 0.00002 -0.00878 -0.00880 1.88620 A79 1.92248 0.00011 -0.00003 0.00770 0.00771 1.93018 A80 1.94589 -0.00041 -0.00002 -0.00395 -0.00409 1.94180 A81 1.84409 0.00017 -0.00003 0.00730 0.00729 1.85138 A82 1.98734 -0.00001 0.00001 -0.00169 -0.00180 1.98554 A83 1.90530 -0.00015 0.00003 -0.00485 -0.00480 1.90050 A84 1.89689 0.00022 -0.00001 0.00263 0.00266 1.89955 A85 1.89099 0.00013 -0.00001 0.00168 0.00171 1.89270 A86 1.92302 -0.00033 0.00001 -0.00380 -0.00377 1.91925 A87 1.85570 0.00016 -0.00003 0.00658 0.00654 1.86224 A88 1.96070 -0.00021 0.00000 0.00037 0.00031 1.96101 A89 1.91814 0.00015 0.00000 -0.00079 -0.00077 1.91736 A90 1.92317 0.00000 0.00001 -0.00053 -0.00051 1.92266 A91 1.91272 -0.00019 0.00001 -0.00433 -0.00433 1.90839 A92 1.89235 0.00025 0.00000 0.00253 0.00258 1.89493 A93 1.85353 0.00001 -0.00002 0.00289 0.00287 1.85640 A94 1.92075 -0.00005 0.00002 -0.00290 -0.00288 1.91787 A95 1.96900 0.00017 -0.00001 0.00087 0.00086 1.96986 A96 1.91851 -0.00006 0.00000 -0.00096 -0.00096 1.91755 A97 1.89517 -0.00006 -0.00002 0.00314 0.00313 1.89829 A98 1.88176 0.00012 0.00000 0.00174 0.00174 1.88349 A99 1.87612 -0.00012 0.00001 -0.00175 -0.00175 1.87437 A100 1.69416 0.00033 -0.00002 0.00539 0.00533 1.69949 A101 1.87768 -0.00013 0.00001 -0.00079 -0.00081 1.87688 A102 1.87613 -0.00014 0.00003 -0.00979 -0.00975 1.86638 A103 1.92525 -0.00019 0.00000 -0.00118 -0.00117 1.92409 A104 1.95001 -0.00004 0.00000 0.00085 0.00082 1.95083 A105 1.93526 0.00031 -0.00001 0.00347 0.00346 1.93872 A106 1.89869 0.00017 -0.00002 0.00684 0.00679 1.90548 A107 1.87460 -0.00001 0.00000 -0.00031 -0.00032 1.87428 A108 1.94658 0.00003 0.00001 -0.00246 -0.00247 1.94411 A109 1.93636 0.00020 -0.00002 0.00603 0.00599 1.94234 A110 1.88135 -0.00024 0.00004 -0.01159 -0.01157 1.86978 A111 1.92516 -0.00022 0.00000 -0.00014 -0.00014 1.92502 A112 1.89907 0.00021 -0.00003 0.00778 0.00774 1.90681 A113 1.71468 0.00043 -0.00003 0.00919 0.00911 1.72379 D1 -2.30750 0.00022 -0.00010 0.02542 0.02532 -2.28218 D2 0.50045 0.00005 -0.00008 0.01272 0.01264 0.51309 D3 -0.18322 0.00005 -0.00009 0.02564 0.02554 -0.15768 D4 2.62473 -0.00012 -0.00007 0.01294 0.01286 2.63759 D5 1.88621 0.00026 -0.00010 0.02699 0.02691 1.91311 D6 -1.58903 0.00009 -0.00007 0.01429 0.01422 -1.57480 D7 0.06199 -0.00023 0.00007 -0.02432 -0.02429 0.03770 D8 -2.01245 -0.00017 0.00005 -0.02297 -0.02291 -2.03537 D9 2.18706 -0.00019 0.00007 -0.02572 -0.02568 2.16138 D10 -2.05798 -0.00034 0.00008 -0.03063 -0.03055 -2.08853 D11 2.15076 -0.00029 0.00007 -0.02928 -0.02918 2.12159 D12 0.06709 -0.00031 0.00008 -0.03202 -0.03194 0.03515 D13 2.14761 -0.00010 0.00005 -0.02245 -0.02243 2.12517 D14 0.07317 -0.00005 0.00004 -0.02110 -0.02106 0.05211 D15 -2.01050 -0.00007 0.00005 -0.02385 -0.02383 -2.03433 D16 3.00261 0.00018 0.00003 0.00301 0.00311 3.00572 D17 0.00015 0.00002 0.00009 -0.00284 -0.00267 -0.00252 D18 0.25369 0.00035 0.00000 0.01589 0.01596 0.26965 D19 -2.74877 0.00019 0.00005 0.01005 0.01018 -2.73859 D20 -0.83567 0.00040 0.00004 0.00993 0.00999 -0.82568 D21 1.16989 0.00043 0.00004 0.01858 0.01865 1.18854 D22 -2.94974 0.00080 0.00007 0.01918 0.01926 -2.93047 D23 1.97367 0.00033 0.00007 -0.00156 -0.00155 1.97212 D24 -2.30395 0.00035 0.00007 0.00709 0.00711 -2.29684 D25 -0.14040 0.00073 0.00010 0.00769 0.00773 -0.13267 D26 1.46804 0.00032 0.00009 0.00817 0.00830 1.47634 D27 -0.68764 0.00064 -0.00001 0.02489 0.02491 -0.66273 D28 -2.69702 0.00007 0.00002 0.01008 0.01013 -2.68690 D29 -1.53640 0.00013 0.00014 0.00220 0.00241 -1.53400 D30 2.59110 0.00045 0.00004 0.01892 0.01902 2.61012 D31 0.58172 -0.00012 0.00008 0.00410 0.00423 0.58595 D32 -1.34168 -0.00024 -0.00018 0.01662 0.01634 -1.32534 D33 0.69638 -0.00022 -0.00022 0.02561 0.02515 0.72153 D34 2.82747 -0.00063 -0.00019 0.01155 0.01128 2.83875 D35 2.86299 0.00036 -0.00017 0.03060 0.03040 2.89340 D36 -1.38214 0.00038 -0.00021 0.03960 0.03922 -1.34292 D37 0.74895 -0.00003 -0.00018 0.02554 0.02534 0.77430 D38 0.86316 0.00004 -0.00014 0.01685 0.01668 0.87985 D39 2.90122 0.00006 -0.00018 0.02584 0.02550 2.92672 D40 -1.25087 -0.00035 -0.00015 0.01178 0.01162 -1.23925 D41 1.65065 0.00060 0.00031 -0.00666 -0.00628 1.64437 D42 -1.73302 0.00096 0.00023 0.08603 0.08601 -1.64701 D43 -2.51284 -0.00029 0.00030 -0.02219 -0.02181 -2.53465 D44 0.38668 0.00008 0.00022 0.07050 0.07048 0.45716 D45 -0.53432 -0.00013 0.00028 -0.01102 -0.01068 -0.54500 D46 2.36519 0.00023 0.00020 0.08167 0.08161 2.44681 D47 1.57765 -0.00045 -0.00009 0.02077 0.02065 1.59830 D48 -0.57864 0.00041 -0.00004 0.02831 0.02834 -0.55030 D49 -2.64240 -0.00018 -0.00006 0.01978 0.01971 -2.62269 D50 -2.61711 -0.00050 -0.00006 0.01648 0.01636 -2.60074 D51 1.50979 0.00036 -0.00002 0.02402 0.02405 1.53384 D52 -0.55397 -0.00023 -0.00003 0.01549 0.01542 -0.53855 D53 -0.55451 -0.00031 -0.00009 0.02255 0.02244 -0.53207 D54 -2.71080 0.00055 -0.00004 0.03010 0.03013 -2.68067 D55 1.50863 -0.00004 -0.00006 0.02156 0.02149 1.53012 D56 -1.28535 -0.00106 0.00002 -0.02848 -0.02845 -1.31380 D57 2.97061 -0.00094 0.00000 -0.03606 -0.03604 2.93457 D58 0.86082 -0.00132 -0.00001 -0.03963 -0.03961 0.82120 D59 0.84760 -0.00041 0.00000 -0.02310 -0.02314 0.82447 D60 -1.17963 -0.00029 -0.00002 -0.03068 -0.03072 -1.21035 D61 2.99377 -0.00067 -0.00003 -0.03425 -0.03430 2.95947 D62 2.91351 -0.00014 -0.00001 -0.01046 -0.01051 2.90300 D63 0.88628 -0.00003 -0.00003 -0.01803 -0.01809 0.86819 D64 -1.22351 -0.00040 -0.00004 -0.02161 -0.02167 -1.24517 D65 1.25517 0.00014 -0.00007 0.01371 0.01371 1.26888 D66 -2.95647 0.00004 -0.00005 0.01016 0.01016 -2.94631 D67 -0.84273 0.00001 -0.00005 0.00891 0.00892 -0.83380 D68 3.10118 0.00012 -0.00003 0.01799 0.01790 3.11908 D69 -1.11046 0.00002 -0.00002 0.01443 0.01435 -1.09611 D70 1.00328 -0.00001 -0.00002 0.01318 0.01311 1.01639 D71 -0.99924 0.00006 -0.00006 0.01792 0.01786 -0.98138 D72 1.07230 -0.00004 -0.00005 0.01437 0.01431 1.08662 D73 -3.09714 -0.00007 -0.00004 0.01312 0.01307 -3.08407 D74 3.07193 -0.00016 -0.00003 0.00068 0.00060 3.07254 D75 -1.15081 0.00000 0.00000 -0.00048 -0.00054 -1.15135 D76 0.96668 -0.00019 -0.00001 -0.00312 -0.00318 0.96350 D77 1.13581 0.00012 -0.00003 0.01089 0.01092 1.14673 D78 -3.08693 0.00028 0.00000 0.00973 0.00978 -3.07715 D79 -0.96944 0.00009 -0.00001 0.00708 0.00713 -0.96231 D80 -1.00540 -0.00006 -0.00001 0.00396 0.00394 -1.00146 D81 1.05504 0.00010 0.00001 0.00280 0.00280 1.05784 D82 -3.11065 -0.00009 0.00001 0.00015 0.00016 -3.11049 D83 -0.27944 0.00016 -0.00010 0.00430 0.00424 -0.27521 D84 -2.60755 -0.00003 -0.00019 0.01865 0.01849 -2.58906 D85 1.74047 0.00019 -0.00019 0.02433 0.02423 1.76469 D86 1.88044 0.00004 -0.00001 -0.00722 -0.00720 1.87324 D87 -0.44766 -0.00015 -0.00010 0.00713 0.00705 -0.44062 D88 -2.38284 0.00007 -0.00010 0.01281 0.01279 -2.37005 D89 -2.43342 0.00035 -0.00004 0.00258 0.00255 -2.43087 D90 1.52166 0.00017 -0.00013 0.01693 0.01680 1.53846 D91 -0.41352 0.00038 -0.00013 0.02261 0.02255 -0.39097 D92 0.49055 -0.00007 -0.00003 -0.00935 -0.00935 0.48120 D93 -1.80335 0.00021 -0.00003 0.00213 0.00208 -1.80127 D94 2.41755 0.00036 0.00000 -0.00356 -0.00358 2.41397 D95 2.79925 -0.00046 0.00005 -0.02699 -0.02686 2.77239 D96 0.50535 -0.00017 0.00006 -0.01550 -0.01543 0.48992 D97 -1.55693 -0.00003 0.00008 -0.02120 -0.02109 -1.57803 D98 -1.54054 -0.00060 0.00008 -0.03625 -0.03610 -1.57665 D99 2.44874 -0.00032 0.00008 -0.02476 -0.02467 2.42407 D100 0.38646 -0.00017 0.00010 -0.03046 -0.03034 0.35612 D101 2.92884 -0.00012 -0.00008 0.01066 0.01066 2.93951 D102 0.81144 -0.00080 -0.00010 -0.00098 -0.00103 0.81041 D103 -1.26888 0.00004 -0.00010 0.01179 0.01175 -1.25713 D104 0.52085 0.00006 -0.00013 0.02203 0.02189 0.54274 D105 -1.59655 -0.00062 -0.00015 0.01039 0.01021 -1.58635 D106 2.60632 0.00022 -0.00016 0.02316 0.02298 2.62929 D107 -1.41376 0.00026 -0.00013 0.02298 0.02291 -1.39085 D108 2.75202 -0.00042 -0.00015 0.01134 0.01123 2.76325 D109 0.67171 0.00042 -0.00015 0.02411 0.02400 0.69570 D110 -2.23776 -0.00034 -0.00005 0.00135 0.00141 -2.23634 D111 0.00939 -0.00051 -0.00002 -0.01369 -0.01357 -0.00418 D112 2.02655 -0.00049 -0.00002 -0.01073 -0.01057 2.01599 D113 1.14302 -0.00024 0.00003 -0.08820 -0.08851 1.05451 D114 -2.89302 -0.00040 0.00006 -0.10324 -0.10349 -2.99651 D115 -0.87586 -0.00038 0.00006 -0.10029 -0.10049 -0.97634 D116 -1.08200 0.00012 0.00006 -0.00957 -0.00945 -1.09145 D117 1.05248 -0.00016 0.00007 -0.01543 -0.01534 1.03714 D118 3.08919 -0.00006 0.00005 -0.01268 -0.01260 3.07660 D119 2.92591 0.00033 0.00004 0.00343 0.00351 2.92942 D120 -1.22281 0.00005 0.00004 -0.00243 -0.00237 -1.22518 D121 0.81391 0.00015 0.00003 0.00032 0.00037 0.81428 D122 0.98884 0.00002 0.00000 0.00148 0.00150 0.99034 D123 3.12331 -0.00027 0.00001 -0.00437 -0.00438 3.11893 D124 -1.12316 -0.00016 0.00000 -0.00163 -0.00164 -1.12480 D125 -1.03475 -0.00009 0.00011 -0.03251 -0.03237 -1.06713 D126 1.08478 -0.00008 0.00009 -0.02996 -0.02984 1.05495 D127 -3.10476 -0.00017 0.00010 -0.03228 -0.03215 -3.13691 D128 1.04621 0.00002 0.00012 -0.03174 -0.03164 1.01457 D129 -3.11744 0.00003 0.00011 -0.02919 -0.02910 3.13664 D130 -1.02379 -0.00005 0.00011 -0.03152 -0.03142 -1.05521 D131 -3.12179 -0.00007 0.00010 -0.03186 -0.03177 3.12963 D132 -1.00226 -0.00006 0.00009 -0.02931 -0.02923 -1.03149 D133 1.09139 -0.00014 0.00009 -0.03163 -0.03155 1.05984 D134 -1.05146 0.00026 0.00010 -0.00489 -0.00474 -1.05621 D135 3.10302 -0.00007 0.00010 -0.01364 -0.01351 3.08951 D136 1.10397 -0.00025 0.00013 -0.01923 -0.01905 1.08492 D137 1.14894 0.00045 0.00007 0.00573 0.00584 1.15478 D138 -0.97976 0.00013 0.00008 -0.00302 -0.00293 -0.98268 D139 -2.97881 -0.00005 0.00010 -0.00861 -0.00847 -2.98728 D140 -3.13475 0.00033 0.00012 -0.00131 -0.00117 -3.13592 D141 1.01974 0.00000 0.00013 -0.01006 -0.00994 1.00980 D142 -0.97932 -0.00018 0.00015 -0.01566 -0.01548 -0.99480 D143 -2.35538 0.00014 0.00004 -0.00256 -0.00251 -2.35789 D144 1.75302 0.00030 0.00005 -0.01161 -0.01158 1.74144 D145 -0.26333 -0.00030 0.00003 -0.01291 -0.01285 -0.27618 D146 2.00294 -0.00006 -0.00006 0.01222 0.01217 2.01512 D147 -2.15194 -0.00056 -0.00009 0.01275 0.01265 -2.13929 D148 -0.16105 0.00035 -0.00003 0.01533 0.01528 -0.14578 D149 0.48510 -0.00013 0.00003 -0.02017 -0.02011 0.46499 D150 -1.63039 -0.00018 0.00002 -0.01765 -0.01762 -1.64801 D151 2.63567 -0.00040 0.00004 -0.02428 -0.02424 2.61143 D152 2.60036 0.00021 0.00005 -0.01409 -0.01401 2.58634 D153 0.48487 0.00016 0.00003 -0.01157 -0.01152 0.47334 D154 -1.53225 -0.00006 0.00006 -0.01820 -0.01815 -1.55040 D155 -1.64140 0.00023 -0.00003 -0.00263 -0.00264 -1.64403 D156 2.52630 0.00018 -0.00004 -0.00012 -0.00015 2.52615 D157 0.50918 -0.00004 -0.00001 -0.00675 -0.00677 0.50241 D158 0.57139 0.00010 -0.00010 0.02816 0.02806 0.59945 D159 -1.56615 0.00018 -0.00010 0.03200 0.03192 -1.53424 D160 2.70099 0.00013 -0.00009 0.02949 0.02941 2.73040 D161 2.69482 -0.00001 -0.00007 0.02205 0.02198 2.71680 D162 0.55728 0.00008 -0.00007 0.02590 0.02583 0.58312 D163 -1.45875 0.00003 -0.00005 0.02338 0.02332 -1.43543 D164 -1.56489 0.00007 -0.00010 0.02881 0.02872 -1.53618 D165 2.58075 0.00016 -0.00010 0.03265 0.03257 2.61332 D166 0.56471 0.00010 -0.00009 0.03014 0.03007 0.59478 D167 0.71358 0.00032 -0.00002 0.00685 0.00683 0.72041 D168 2.81614 0.00013 0.00000 0.00201 0.00202 2.81816 D169 -1.39936 0.00014 -0.00001 0.00380 0.00380 -1.39557 D170 -0.90308 0.00008 -0.00001 0.00758 0.00757 -0.89550 D171 -2.96086 0.00036 -0.00007 0.02323 0.02315 -2.93771 D172 1.20218 -0.00007 -0.00003 0.01079 0.01075 1.21293 D173 -2.95835 0.00036 -0.00006 0.01949 0.01945 -2.93890 D174 1.26706 0.00063 -0.00011 0.03514 0.03503 1.30209 D175 -0.85309 0.00020 -0.00007 0.02270 0.02263 -0.83046 D176 1.20359 -0.00005 -0.00001 0.00771 0.00770 1.21128 D177 -0.85419 0.00022 -0.00007 0.02336 0.02328 -0.83092 D178 -2.97434 -0.00021 -0.00003 0.01091 0.01088 -2.96346 D179 0.64513 -0.00007 0.00002 -0.01208 -0.01211 0.63303 D180 2.74480 -0.00017 0.00006 -0.02155 -0.02149 2.72330 D181 -1.46719 -0.00018 0.00004 -0.01915 -0.01912 -1.48631 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.161407 0.001800 NO RMS Displacement 0.027837 0.001200 NO Predicted change in Energy=-5.554889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.487011 -1.587041 1.036373 2 6 0 1.990224 -1.268621 -0.362863 3 6 0 1.216490 -0.929732 -1.402858 4 6 0 2.701939 1.453145 0.580351 5 6 0 2.390789 -0.720050 1.956897 6 6 0 3.301014 0.064598 0.979753 7 6 0 3.470430 -0.919952 -0.234112 8 1 0 1.695344 -0.600684 -2.318912 9 6 0 -0.278211 -0.815494 -1.342567 10 6 0 -0.885889 0.560633 -0.830835 11 6 0 1.539207 1.565611 -0.434453 12 6 0 0.015062 1.636012 -0.051751 13 8 0 1.830158 1.764438 -1.608881 14 6 0 4.329794 -2.145050 0.166191 15 6 0 4.129870 -0.286330 -1.466492 16 6 0 -2.256015 0.272678 -0.079481 17 6 0 -2.769030 1.497693 0.690185 18 6 0 -1.763473 1.953247 1.774144 19 6 0 -0.292816 1.579984 1.458106 20 1 0 -1.196990 1.095362 -1.731816 21 6 0 -0.330985 3.074426 -0.565926 22 16 0 -2.201289 -1.158620 1.162623 23 6 0 -3.773432 -1.960263 0.667206 24 6 0 -3.845993 -1.927258 -0.852410 25 16 0 -3.538805 -0.198713 -1.377950 26 1 0 0.430420 -1.361836 1.161259 27 1 0 1.595400 -2.654056 1.263811 28 1 0 3.497403 2.036891 0.111624 29 1 0 2.422665 1.964809 1.507009 30 1 0 2.996987 -1.346273 2.615389 31 1 0 1.813534 -0.052898 2.602189 32 1 0 4.273045 0.285464 1.436222 33 1 0 -0.664940 -1.607592 -0.701867 34 1 0 -0.708190 -0.987169 -2.332987 35 1 0 4.417049 -2.829220 -0.684387 36 1 0 5.339148 -1.819918 0.440917 37 1 0 3.922466 -2.712925 1.003700 38 1 0 5.166283 -0.016760 -1.233869 39 1 0 4.156663 -1.005850 -2.292210 40 1 0 3.611446 0.607812 -1.807276 41 1 0 -3.735709 1.256079 1.139748 42 1 0 -2.962037 2.296006 -0.032331 43 1 0 -2.039243 1.495326 2.727502 44 1 0 -1.853875 3.035515 1.907385 45 1 0 -0.083100 0.580608 1.842243 46 1 0 0.364969 2.263828 2.002673 47 1 0 -0.112282 3.149994 -1.630267 48 1 0 -1.370663 3.341892 -0.403137 49 1 0 0.283704 3.815090 -0.042047 50 1 0 -3.743201 -2.984730 1.049907 51 1 0 -4.622390 -1.435433 1.112829 52 1 0 -4.842862 -2.200451 -1.210204 53 1 0 -3.106723 -2.596475 -1.299557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4122386 0.1750192 0.1588625 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2558.8406463378 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2558.7588008532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002873 0.001066 0.000331 Ang= 0.35 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2379 1289. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1891 581. Error on total polarization charges = 0.01128 SCF Done: E(RB3LYP) = -1651.86369342 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0067 D1PCM: C-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 0.000732999 -0.000538336 0.000193710 2 6 -0.000420520 -0.001342779 0.000498197 3 6 -0.002582983 0.000897225 0.000515056 4 6 0.002147704 -0.002240918 -0.002987392 5 6 0.000240615 0.000964272 0.001358639 6 6 0.000798207 -0.000673032 0.001383183 7 6 -0.000471819 -0.000234085 0.000184060 8 1 -0.000086507 -0.000131271 -0.000022925 9 6 0.001071907 0.000011101 -0.001327652 10 6 -0.000781167 0.000366384 -0.000828567 11 6 -0.007210081 -0.000537527 0.006546927 12 6 0.001055417 0.002086141 -0.000456756 13 8 0.005125847 -0.003699208 -0.007200020 14 6 0.001127149 -0.000120630 -0.000784298 15 6 -0.000229018 0.000690147 0.000007874 16 6 -0.001091735 -0.000191440 0.000325613 17 6 -0.000066103 0.001101828 0.001322876 18 6 0.000051699 0.000245311 0.000365212 19 6 0.001428786 -0.000151766 0.000282980 20 1 -0.000077239 0.000242792 0.000394370 21 6 -0.001642697 0.001638977 0.000977012 22 16 0.000337671 -0.000396267 0.000036234 23 6 0.000594627 0.000558951 0.000318308 24 6 0.000312275 0.000000979 -0.000655915 25 16 0.000311884 0.000097811 0.000188134 26 1 -0.000108614 -0.000295533 0.000119573 27 1 0.000016066 0.000417395 0.000309065 28 1 0.000579423 0.000582048 -0.000740387 29 1 0.000209344 0.000687267 0.000005501 30 1 -0.000478649 0.000570739 -0.000344608 31 1 0.000016745 0.000348061 0.000203488 32 1 -0.000033219 0.000131190 -0.000254678 33 1 -0.000031312 -0.000639379 0.000283553 34 1 0.000087200 -0.000159515 0.000131453 35 1 0.000033384 -0.000207617 -0.000263342 36 1 -0.000297684 0.000350313 0.000016941 37 1 -0.000676711 -0.000333258 -0.000816600 38 1 -0.000240062 0.000190033 -0.000084260 39 1 -0.000090804 0.000034952 0.000202907 40 1 -0.000584260 0.000824159 0.000892342 41 1 0.000353798 0.000250998 -0.000244568 42 1 0.001006103 -0.000194322 -0.000232524 43 1 0.000072349 0.000532882 -0.000429817 44 1 0.000031296 -0.000040301 -0.000116503 45 1 -0.000388074 0.000181010 0.000333990 46 1 -0.000228094 0.000097282 -0.000304337 47 1 0.000447291 -0.000287249 0.000884431 48 1 -0.000069022 -0.001452181 -0.000185894 49 1 -0.000030831 0.000090406 -0.000126076 50 1 -0.000088195 -0.000084374 -0.000051762 51 1 -0.000102839 -0.000049919 0.000058078 52 1 -0.000044775 -0.000091523 0.000222794 53 1 -0.000036772 -0.000098224 -0.000103621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007210081 RMS 0.001285180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005328917 RMS 0.000862661 Search for a local minimum. Step number 7 out of a maximum of 318 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 3 2 5 4 6 7 DE= 8.11D-04 DEPred=-5.55D-04 R=-1.46D+00 Trust test=-1.46D+00 RLast= 3.42D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00220 0.00230 0.00284 0.00291 0.00314 Eigenvalues --- 0.00344 0.00421 0.00562 0.00698 0.00754 Eigenvalues --- 0.00892 0.01122 0.01338 0.01401 0.01727 Eigenvalues --- 0.01932 0.02342 0.02540 0.02782 0.02956 Eigenvalues --- 0.03231 0.03483 0.03651 0.03717 0.04084 Eigenvalues --- 0.04096 0.04208 0.04433 0.04572 0.04659 Eigenvalues --- 0.04746 0.04799 0.04955 0.05038 0.05104 Eigenvalues --- 0.05178 0.05269 0.05306 0.05326 0.05452 Eigenvalues --- 0.05491 0.05615 0.05632 0.05645 0.05711 Eigenvalues --- 0.05813 0.05951 0.06028 0.06189 0.06322 Eigenvalues --- 0.06337 0.07035 0.07435 0.07591 0.07649 Eigenvalues --- 0.07982 0.08133 0.08168 0.08304 0.08485 Eigenvalues --- 0.08711 0.09400 0.09606 0.09879 0.09941 Eigenvalues --- 0.10000 0.10524 0.10623 0.10881 0.10921 Eigenvalues --- 0.10978 0.11292 0.11439 0.12150 0.12453 Eigenvalues --- 0.12539 0.14568 0.15040 0.15747 0.15799 Eigenvalues --- 0.15894 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16037 0.16434 0.17979 Eigenvalues --- 0.18825 0.19185 0.20332 0.20490 0.21122 Eigenvalues --- 0.21296 0.21848 0.21957 0.23014 0.24120 Eigenvalues --- 0.24474 0.24535 0.25351 0.25401 0.25565 Eigenvalues --- 0.26141 0.26383 0.26973 0.27232 0.27462 Eigenvalues --- 0.27562 0.27642 0.28200 0.28692 0.28824 Eigenvalues --- 0.28963 0.29924 0.30240 0.31753 0.32343 Eigenvalues --- 0.33336 0.33418 0.33532 0.33661 0.33669 Eigenvalues --- 0.33894 0.33896 0.33954 0.33970 0.34025 Eigenvalues --- 0.34034 0.34049 0.34060 0.34073 0.34092 Eigenvalues --- 0.34122 0.34141 0.34183 0.34199 0.34234 Eigenvalues --- 0.34337 0.34344 0.34402 0.34422 0.34469 Eigenvalues --- 0.34736 0.34910 0.35107 0.35216 0.36488 Eigenvalues --- 0.38282 0.53778 0.85182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.84183346D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.26849 0.73151 Iteration 1 RMS(Cart)= 0.03791132 RMS(Int)= 0.00134829 Iteration 2 RMS(Cart)= 0.00199411 RMS(Int)= 0.00030920 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00030919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87367 -0.00150 -0.00048 -0.00112 -0.00162 2.87205 R2 2.93720 -0.00032 0.00574 -0.01448 -0.00882 2.92839 R3 2.05511 0.00022 0.00163 -0.00335 -0.00171 2.05340 R4 2.07181 0.00014 0.00012 -0.00033 -0.00021 2.07160 R5 2.53188 -0.00110 -0.00184 0.00406 0.00221 2.53409 R6 2.88402 0.00158 -0.00101 0.00249 0.00149 2.88551 R7 2.04992 -0.00011 0.00022 0.00040 0.00062 2.05054 R8 2.83510 0.00091 0.00444 -0.00861 -0.00423 2.83087 R9 2.95576 0.00243 0.00078 -0.00225 -0.00144 2.95432 R10 2.92415 0.00028 -0.00124 -0.00032 -0.00153 2.92262 R11 2.06424 0.00062 0.00222 -0.00289 -0.00067 2.06357 R12 2.06879 -0.00006 -0.00171 0.00380 0.00210 2.07088 R13 2.92694 -0.00066 0.00394 -0.01013 -0.00621 2.92073 R14 2.06425 0.00078 0.00125 -0.00114 0.00011 2.06436 R15 2.06553 -0.00032 -0.00021 0.00012 -0.00009 2.06544 R16 2.97084 0.00070 -0.00587 0.00966 0.00389 2.97473 R17 2.07181 0.00020 0.00040 -0.00025 0.00015 2.07196 R18 2.92731 -0.00082 0.00002 -0.00042 -0.00040 2.92691 R19 2.90004 0.00013 -0.00229 0.00417 0.00188 2.90191 R20 3.00274 0.00056 -0.00905 0.01559 0.00649 3.00924 R21 2.05926 0.00011 0.00015 0.00071 0.00086 2.06012 R22 2.06602 0.00022 0.00242 -0.00416 -0.00174 2.06428 R23 3.03248 0.00015 -0.00508 0.00730 0.00214 3.03462 R24 3.00264 -0.00119 -0.00307 0.00339 0.00027 3.00291 R25 2.06533 -0.00001 -0.00194 0.00550 0.00357 2.06890 R26 2.97260 -0.00503 -0.00941 0.01184 0.00250 2.97510 R27 2.31710 -0.00258 -0.00232 0.00607 0.00374 2.32085 R28 2.91385 -0.00113 -0.00155 -0.00091 -0.00251 2.91135 R29 2.95980 -0.00153 -0.00246 0.00518 0.00272 2.96252 R30 2.06939 -0.00024 -0.00071 0.00140 0.00069 2.07008 R31 2.07007 0.00026 0.00045 -0.00051 -0.00006 2.07001 R32 2.06129 0.00103 0.00165 -0.00221 -0.00056 2.06074 R33 2.07090 0.00015 -0.00006 0.00023 0.00017 2.07107 R34 2.07030 0.00021 0.00041 -0.00060 -0.00020 2.07010 R35 2.05658 -0.00111 0.00048 -0.00117 -0.00069 2.05589 R36 2.90073 -0.00031 -0.00099 0.00474 0.00374 2.90448 R37 3.58273 -0.00056 -0.00424 0.00397 -0.00027 3.58246 R38 3.56241 -0.00005 -0.00295 0.00272 -0.00023 3.56218 R39 2.92367 -0.00015 -0.00159 0.00292 0.00144 2.92511 R40 2.06573 -0.00026 -0.00039 0.00146 0.00106 2.06680 R41 2.06714 0.00095 0.00186 -0.00250 -0.00064 2.06650 R42 2.92879 -0.00110 -0.00184 -0.00052 -0.00229 2.92651 R43 2.06546 0.00016 0.00082 -0.00106 -0.00024 2.06522 R44 2.06770 0.00009 0.00065 -0.00081 -0.00016 2.06754 R45 2.06170 0.00048 0.00239 -0.00438 -0.00199 2.05971 R46 2.06740 0.00017 -0.00035 0.00148 0.00113 2.06853 R47 2.05829 0.00098 0.00135 -0.00097 0.00038 2.05867 R48 2.05187 0.00140 0.00242 -0.00319 -0.00076 2.05111 R49 2.07084 0.00013 -0.00037 0.00119 0.00082 2.07166 R50 3.46377 -0.00030 -0.00256 0.00149 -0.00107 3.46270 R51 2.87561 -0.00031 0.00155 -0.00517 -0.00362 2.87199 R52 2.06742 0.00007 0.00053 -0.00104 -0.00050 2.06692 R53 2.06556 -0.00003 0.00079 -0.00140 -0.00060 2.06496 R54 3.46311 -0.00045 -0.00336 0.00329 -0.00008 3.46304 R55 2.06698 0.00015 0.00059 -0.00102 -0.00043 2.06656 R56 2.06518 -0.00012 0.00071 -0.00132 -0.00061 2.06457 A1 1.80877 -0.00019 -0.00164 0.00274 0.00117 1.80994 A2 1.96471 0.00040 -0.00405 0.01185 0.00773 1.97244 A3 1.94116 -0.00051 -0.00132 -0.00054 -0.00185 1.93931 A4 1.96212 0.00025 0.00253 -0.00530 -0.00282 1.95930 A5 1.94178 -0.00002 0.00235 -0.00703 -0.00468 1.93710 A6 1.84811 0.00006 0.00205 -0.00183 0.00023 1.84834 A7 2.18474 0.00000 0.00123 -0.00055 0.00022 2.18496 A8 1.86624 -0.00017 -0.00280 0.00547 0.00266 1.86889 A9 2.17463 0.00007 0.00446 -0.01105 -0.00612 2.16851 A10 2.06837 -0.00003 0.00147 -0.00353 -0.00165 2.06673 A11 2.16931 0.00004 -0.00576 0.01546 0.00884 2.17815 A12 2.03827 -0.00014 0.00378 -0.01237 -0.00816 2.03011 A13 2.11740 -0.00072 0.00229 -0.00559 -0.00332 2.11408 A14 1.88080 0.00131 0.00566 -0.00900 -0.00339 1.87742 A15 1.87180 -0.00098 -0.00478 0.00992 0.00521 1.87701 A16 1.79973 0.00006 0.00273 -0.00194 0.00074 1.80047 A17 1.90653 0.00088 0.00178 -0.00379 -0.00192 1.90461 A18 1.87467 -0.00050 -0.00898 0.01213 0.00314 1.87781 A19 1.82416 0.00092 -0.00207 0.00655 0.00456 1.82872 A20 1.93898 -0.00020 0.00350 -0.00759 -0.00409 1.93490 A21 1.96386 -0.00010 0.00162 -0.00414 -0.00258 1.96128 A22 1.92261 0.00003 0.00037 0.00040 0.00071 1.92332 A23 1.95369 -0.00073 0.00120 -0.00310 -0.00189 1.95180 A24 1.86200 0.00007 -0.00435 0.00745 0.00311 1.86510 A25 1.96681 -0.00151 -0.00313 0.00166 -0.00133 1.96547 A26 1.98239 0.00323 0.01092 -0.01072 0.00001 1.98241 A27 1.84113 -0.00017 0.00418 -0.00762 -0.00339 1.83774 A28 1.80615 -0.00123 -0.00910 0.01487 0.00581 1.81196 A29 1.93952 0.00016 -0.00377 0.00283 -0.00104 1.93848 A30 1.93061 -0.00048 0.00051 -0.00071 -0.00002 1.93059 A31 1.67468 -0.00020 0.00152 -0.00119 0.00032 1.67500 A32 1.95970 0.00021 -0.00423 0.00570 0.00143 1.96113 A33 2.03013 0.00042 0.00511 -0.00553 -0.00034 2.02978 A34 1.93429 -0.00068 -0.00517 0.00703 0.00193 1.93621 A35 1.99083 0.00078 0.00306 -0.00568 -0.00264 1.98819 A36 1.87095 -0.00051 -0.00070 0.00025 -0.00048 1.87047 A37 2.04868 0.00068 -0.00003 0.00066 0.00034 2.04902 A38 1.89848 0.00031 0.00103 -0.00005 0.00096 1.89944 A39 1.92140 -0.00042 -0.00051 -0.00466 -0.00494 1.91646 A40 1.88015 -0.00104 0.00838 -0.01034 -0.00190 1.87825 A41 1.85181 0.00049 -0.00066 0.00140 0.00086 1.85267 A42 1.85346 -0.00010 -0.00927 0.01463 0.00532 1.85878 A43 2.12000 0.00072 -0.00007 0.00033 0.00018 2.12018 A44 1.90192 -0.00041 0.00684 -0.01268 -0.00580 1.89613 A45 1.84117 0.00024 -0.01310 0.02438 0.01141 1.85258 A46 1.95627 -0.00020 0.00162 -0.00124 0.00044 1.95670 A47 1.80511 -0.00022 -0.00297 0.00333 0.00035 1.80545 A48 1.80600 -0.00023 0.00663 -0.01295 -0.00632 1.79967 A49 2.17945 0.00075 -0.00464 -0.00766 -0.01450 2.16495 A50 2.05063 0.00421 0.00292 -0.01158 -0.01199 2.03864 A51 2.04393 -0.00533 -0.00904 0.00692 -0.00578 2.03816 A52 1.97782 0.00023 0.00268 -0.00151 0.00106 1.97889 A53 1.91659 0.00043 0.00514 -0.01034 -0.00525 1.91134 A54 1.90923 -0.00041 -0.00814 0.01335 0.00528 1.91451 A55 2.01536 0.00008 0.00105 -0.00363 -0.00231 2.01305 A56 1.74701 -0.00082 -0.00068 0.00264 0.00183 1.74885 A57 1.88673 0.00034 -0.00188 0.00264 0.00073 1.88746 A58 1.91515 -0.00017 -0.00335 0.00756 0.00421 1.91937 A59 1.91904 0.00068 0.00506 -0.00810 -0.00304 1.91600 A60 1.98557 -0.00062 -0.00045 0.00067 0.00022 1.98579 A61 1.88264 -0.00006 0.00129 -0.00250 -0.00121 1.88143 A62 1.87640 0.00029 -0.00062 0.00006 -0.00056 1.87584 A63 1.88183 -0.00010 -0.00193 0.00220 0.00027 1.88210 A64 1.91505 -0.00055 -0.00382 0.00852 0.00470 1.91975 A65 1.92261 -0.00022 0.00318 -0.00597 -0.00278 1.91982 A66 1.96708 0.00121 0.00199 -0.00114 0.00085 1.96793 A67 1.87383 0.00010 0.00102 -0.00156 -0.00055 1.87328 A68 1.89113 -0.00016 -0.00111 0.00000 -0.00113 1.89001 A69 1.89150 -0.00042 -0.00134 0.00011 -0.00122 1.89028 A70 1.96131 -0.00064 -0.00112 0.00324 0.00200 1.96331 A71 2.00614 0.00049 -0.00334 0.00648 0.00316 2.00931 A72 1.88218 -0.00022 0.00376 -0.01004 -0.00625 1.87593 A73 1.85838 0.00006 -0.00379 0.01059 0.00680 1.86518 A74 1.89389 0.00018 -0.00208 0.00205 0.00003 1.89392 A75 1.85681 0.00016 0.00693 -0.01326 -0.00636 1.85045 A76 1.94880 0.00038 0.00342 0.00015 0.00357 1.95237 A77 1.90219 -0.00013 -0.00225 0.00917 0.00690 1.90910 A78 1.88620 0.00040 0.00644 -0.01098 -0.00452 1.88168 A79 1.93018 -0.00026 -0.00564 0.00761 0.00192 1.93211 A80 1.94180 -0.00041 0.00299 -0.01250 -0.00945 1.93235 A81 1.85138 0.00002 -0.00533 0.00685 0.00152 1.85290 A82 1.98554 -0.00007 0.00132 -0.00270 -0.00130 1.98424 A83 1.90050 0.00052 0.00351 -0.00200 0.00150 1.90200 A84 1.89955 -0.00009 -0.00194 0.00218 0.00018 1.89973 A85 1.89270 -0.00006 -0.00125 0.00342 0.00214 1.89484 A86 1.91925 -0.00017 0.00275 -0.00798 -0.00524 1.91401 A87 1.86224 -0.00013 -0.00478 0.00784 0.00306 1.86531 A88 1.96101 -0.00068 -0.00022 -0.00263 -0.00293 1.95808 A89 1.91736 -0.00009 0.00057 -0.00192 -0.00136 1.91600 A90 1.92266 0.00051 0.00037 0.00359 0.00400 1.92666 A91 1.90839 0.00091 0.00317 -0.00676 -0.00359 1.90480 A92 1.89493 -0.00048 -0.00189 0.00427 0.00241 1.89734 A93 1.85640 -0.00014 -0.00210 0.00380 0.00169 1.85809 A94 1.91787 -0.00001 0.00211 -0.00190 0.00021 1.91807 A95 1.96986 -0.00028 -0.00063 0.00284 0.00221 1.97207 A96 1.91755 0.00003 0.00070 -0.00043 0.00027 1.91782 A97 1.89829 -0.00009 -0.00229 0.00004 -0.00225 1.89604 A98 1.88349 0.00015 -0.00127 0.00261 0.00134 1.88484 A99 1.87437 0.00022 0.00128 -0.00313 -0.00185 1.87252 A100 1.69949 -0.00016 -0.00390 0.00753 0.00362 1.70311 A101 1.87688 0.00019 0.00059 -0.00072 -0.00014 1.87674 A102 1.86638 -0.00006 0.00713 -0.01182 -0.00469 1.86169 A103 1.92409 0.00001 0.00085 -0.00287 -0.00201 1.92208 A104 1.95083 -0.00001 -0.00060 0.00003 -0.00056 1.95028 A105 1.93872 -0.00008 -0.00253 0.00611 0.00358 1.94230 A106 1.90548 -0.00005 -0.00497 0.00830 0.00334 1.90882 A107 1.87428 -0.00001 0.00024 0.00065 0.00088 1.87516 A108 1.94411 0.00017 0.00181 -0.00381 -0.00198 1.94213 A109 1.94234 -0.00011 -0.00438 0.00923 0.00485 1.94720 A110 1.86978 -0.00002 0.00846 -0.01494 -0.00646 1.86331 A111 1.92502 0.00005 0.00010 -0.00178 -0.00168 1.92335 A112 1.90681 -0.00009 -0.00566 0.00946 0.00380 1.91061 A113 1.72379 -0.00012 -0.00666 0.01350 0.00681 1.73060 D1 -2.28218 0.00000 -0.01852 0.03224 0.01373 -2.26845 D2 0.51309 -0.00030 -0.00924 0.01241 0.00325 0.51634 D3 -0.15768 0.00039 -0.01869 0.03399 0.01528 -0.14240 D4 2.63759 0.00009 -0.00941 0.01416 0.00480 2.64239 D5 1.91311 0.00038 -0.01968 0.03922 0.01950 1.93261 D6 -1.57480 0.00009 -0.01040 0.01939 0.00902 -1.56578 D7 0.03770 0.00091 0.01777 -0.02974 -0.01206 0.02564 D8 -2.03537 0.00044 0.01676 -0.03017 -0.01347 -2.04884 D9 2.16138 0.00056 0.01879 -0.03160 -0.01286 2.14852 D10 -2.08853 0.00041 0.02235 -0.04294 -0.02063 -2.10916 D11 2.12159 -0.00006 0.02134 -0.04337 -0.02204 2.09955 D12 0.03515 0.00006 0.02337 -0.04480 -0.02143 0.01372 D13 2.12517 0.00019 0.01641 -0.03228 -0.01589 2.10928 D14 0.05211 -0.00029 0.01541 -0.03272 -0.01731 0.03480 D15 -2.03433 -0.00016 0.01743 -0.03414 -0.01670 -2.05103 D16 3.00572 -0.00056 -0.00228 0.00404 0.00172 3.00745 D17 -0.00252 0.00068 0.00195 0.00901 0.01101 0.00850 D18 0.26965 -0.00016 -0.01168 0.02365 0.01198 0.28163 D19 -2.73859 0.00107 -0.00745 0.02861 0.02127 -2.71732 D20 -0.82568 -0.00060 -0.00730 0.01702 0.00969 -0.81599 D21 1.18854 -0.00140 -0.01364 0.02608 0.01246 1.20101 D22 -2.93047 -0.00158 -0.01409 0.02683 0.01277 -2.91771 D23 1.97212 -0.00091 0.00113 -0.00007 0.00090 1.97303 D24 -2.29684 -0.00172 -0.00520 0.00900 0.00368 -2.29316 D25 -0.13267 -0.00189 -0.00565 0.00975 0.00398 -0.12869 D26 1.47634 -0.00197 -0.00607 0.00615 -0.00009 1.47625 D27 -0.66273 -0.00133 -0.01822 0.01962 0.00142 -0.66131 D28 -2.68690 -0.00115 -0.00741 0.00466 -0.00277 -2.68966 D29 -1.53400 -0.00076 -0.00176 0.01047 0.00860 -1.52539 D30 2.61012 -0.00012 -0.01391 0.02393 0.01011 2.62022 D31 0.58595 0.00006 -0.00310 0.00898 0.00592 0.59187 D32 -1.32534 -0.00006 -0.01195 -0.00216 -0.01432 -1.33966 D33 0.72153 -0.00047 -0.01840 0.01080 -0.00774 0.71379 D34 2.83875 0.00073 -0.00825 -0.00158 -0.01006 2.82869 D35 2.89340 -0.00078 -0.02224 0.01211 -0.01015 2.88325 D36 -1.34292 -0.00119 -0.02869 0.02507 -0.00357 -1.34649 D37 0.77430 0.00002 -0.01854 0.01269 -0.00589 0.76841 D38 0.87985 -0.00036 -0.01220 -0.00249 -0.01473 0.86512 D39 2.92672 -0.00076 -0.01865 0.01047 -0.00815 2.91857 D40 -1.23925 0.00044 -0.00850 -0.00191 -0.01046 -1.24971 D41 1.64437 -0.00018 0.00459 -0.00271 0.00166 1.64603 D42 -1.64701 -0.00364 -0.06292 -0.10214 -0.16446 -1.81146 D43 -2.53465 0.00116 0.01595 -0.01984 -0.00428 -2.53893 D44 0.45716 -0.00230 -0.05156 -0.11926 -0.17040 0.28676 D45 -0.54500 0.00098 0.00781 -0.00856 -0.00114 -0.54614 D46 2.44681 -0.00247 -0.05970 -0.10798 -0.16726 2.27955 D47 1.59830 0.00109 -0.01510 0.03531 0.02009 1.61839 D48 -0.55030 -0.00121 -0.02073 0.03770 0.01701 -0.53330 D49 -2.62269 -0.00002 -0.01441 0.02866 0.01420 -2.60849 D50 -2.60074 0.00139 -0.01197 0.03027 0.01822 -2.58252 D51 1.53384 -0.00091 -0.01759 0.03267 0.01514 1.54898 D52 -0.53855 0.00028 -0.01128 0.02363 0.01234 -0.52621 D53 -0.53207 0.00103 -0.01641 0.03788 0.02137 -0.51070 D54 -2.68067 -0.00127 -0.02204 0.04028 0.01829 -2.66238 D55 1.53012 -0.00008 -0.01572 0.03124 0.01549 1.54561 D56 -1.31380 0.00144 0.02081 -0.03971 -0.01907 -1.33287 D57 2.93457 0.00152 0.02636 -0.04764 -0.02141 2.91316 D58 0.82120 0.00213 0.02898 -0.04919 -0.02035 0.80086 D59 0.82447 0.00058 0.01693 -0.03373 -0.01679 0.80767 D60 -1.21035 0.00066 0.02247 -0.04166 -0.01913 -1.22948 D61 2.95947 0.00128 0.02509 -0.04321 -0.01807 2.94140 D62 2.90300 -0.00016 0.00769 -0.02237 -0.01474 2.88827 D63 0.86819 -0.00008 0.01323 -0.03030 -0.01707 0.85112 D64 -1.24517 0.00054 0.01585 -0.03185 -0.01601 -1.26119 D65 1.26888 0.00006 -0.01003 0.01581 0.00581 1.27469 D66 -2.94631 0.00030 -0.00743 0.01245 0.00504 -2.94126 D67 -0.83380 0.00023 -0.00653 0.00982 0.00332 -0.83048 D68 3.11908 -0.00043 -0.01309 0.02107 0.00796 3.12704 D69 -1.09611 -0.00020 -0.01050 0.01771 0.00720 -1.08891 D70 1.01639 -0.00026 -0.00959 0.01508 0.00548 1.02187 D71 -0.98138 -0.00024 -0.01306 0.01867 0.00558 -0.97580 D72 1.08662 -0.00001 -0.01047 0.01531 0.00482 1.09143 D73 -3.08407 -0.00007 -0.00956 0.01268 0.00310 -3.08097 D74 3.07254 0.00029 -0.00044 0.00101 0.00055 3.07309 D75 -1.15135 -0.00005 0.00039 0.00067 0.00106 -1.15029 D76 0.96350 0.00008 0.00232 -0.00421 -0.00190 0.96161 D77 1.14673 -0.00028 -0.00799 0.01014 0.00219 1.14892 D78 -3.07715 -0.00062 -0.00715 0.00981 0.00269 -3.07446 D79 -0.96231 -0.00049 -0.00522 0.00493 -0.00026 -0.96257 D80 -1.00146 0.00045 -0.00288 0.00472 0.00182 -0.99964 D81 1.05784 0.00011 -0.00205 0.00439 0.00232 1.06017 D82 -3.11049 0.00024 -0.00012 -0.00049 -0.00063 -3.11112 D83 -0.27521 -0.00013 -0.00310 -0.01099 -0.01381 -0.28901 D84 -2.58906 -0.00009 -0.01352 0.00513 -0.00807 -2.59713 D85 1.76469 0.00023 -0.01772 0.01378 -0.00372 1.76098 D86 1.87324 -0.00009 0.00527 -0.01914 -0.01385 1.85939 D87 -0.44062 -0.00005 -0.00516 -0.00302 -0.00811 -0.44872 D88 -2.37005 0.00027 -0.00936 0.00564 -0.00376 -2.37381 D89 -2.43087 -0.00044 -0.00187 -0.00644 -0.00822 -2.43910 D90 1.53846 -0.00040 -0.01229 0.00969 -0.00248 1.53598 D91 -0.39097 -0.00009 -0.01649 0.01834 0.00187 -0.38911 D92 0.48120 0.00165 0.00684 0.01856 0.02562 0.50683 D93 -1.80127 0.00096 -0.00152 0.03396 0.03251 -1.76876 D94 2.41397 0.00053 0.00262 0.02889 0.03159 2.44557 D95 2.77239 0.00154 0.01965 -0.00271 0.01712 2.78951 D96 0.48992 0.00085 0.01129 0.01269 0.02401 0.51393 D97 -1.57803 0.00042 0.01543 0.00762 0.02309 -1.55493 D98 -1.57665 0.00108 0.02641 -0.01641 0.01019 -1.56646 D99 2.42407 0.00039 0.01805 -0.00102 0.01707 2.44114 D100 0.35612 -0.00004 0.02219 -0.00609 0.01616 0.37228 D101 2.93951 0.00000 -0.00780 -0.02101 -0.02895 2.91055 D102 0.81041 0.00006 0.00075 -0.04293 -0.04228 0.76814 D103 -1.25713 -0.00030 -0.00859 -0.02310 -0.03180 -1.28893 D104 0.54274 -0.00044 -0.01601 -0.00800 -0.02403 0.51871 D105 -1.58635 -0.00039 -0.00747 -0.02992 -0.03735 -1.62370 D106 2.62929 -0.00075 -0.01681 -0.01009 -0.02688 2.60241 D107 -1.39085 0.00001 -0.01676 -0.00454 -0.02130 -1.41214 D108 2.76325 0.00006 -0.00821 -0.02646 -0.03462 2.72863 D109 0.69570 -0.00029 -0.01756 -0.00663 -0.02415 0.67155 D110 -2.23634 -0.00042 -0.00103 -0.00403 -0.00517 -2.24151 D111 -0.00418 0.00049 0.00993 -0.02366 -0.01382 -0.01800 D112 2.01599 0.00043 0.00773 -0.02046 -0.01282 2.00317 D113 1.05451 0.00228 0.06474 0.09648 0.16139 1.21590 D114 -2.99651 0.00319 0.07571 0.07686 0.15274 -2.84377 D115 -0.97634 0.00313 0.07351 0.08006 0.15374 -0.82260 D116 -1.09145 -0.00061 0.00691 -0.02425 -0.01734 -1.10879 D117 1.03714 0.00002 0.01122 -0.03605 -0.02486 1.01228 D118 3.07660 0.00010 0.00921 -0.03045 -0.02125 3.05535 D119 2.92942 -0.00140 -0.00257 -0.00951 -0.01208 2.91734 D120 -1.22518 -0.00076 0.00173 -0.02132 -0.01960 -1.24477 D121 0.81428 -0.00069 -0.00027 -0.01571 -0.01598 0.79829 D122 0.99034 -0.00065 -0.00110 -0.01250 -0.01356 0.97678 D123 3.11893 -0.00001 0.00320 -0.02430 -0.02108 3.09785 D124 -1.12480 0.00006 0.00120 -0.01869 -0.01746 -1.14226 D125 -1.06713 0.00040 0.02368 -0.05801 -0.03430 -1.10143 D126 1.05495 0.00008 0.02183 -0.05739 -0.03553 1.01942 D127 -3.13691 0.00021 0.02352 -0.05979 -0.03624 3.11003 D128 1.01457 0.00008 0.02314 -0.05304 -0.03002 0.98455 D129 3.13664 -0.00023 0.02129 -0.05241 -0.03125 3.10539 D130 -1.05521 -0.00011 0.02298 -0.05482 -0.03196 -1.08717 D131 3.12963 -0.00009 0.02324 -0.05477 -0.03144 3.09819 D132 -1.03149 -0.00041 0.02138 -0.05415 -0.03266 -1.06415 D133 1.05984 -0.00028 0.02308 -0.05655 -0.03337 1.02646 D134 -1.05621 -0.00030 0.00347 0.01031 0.01380 -1.04241 D135 3.08951 -0.00013 0.00989 -0.00573 0.00415 3.09366 D136 1.08492 -0.00030 0.01394 -0.01274 0.00119 1.08610 D137 1.15478 -0.00006 -0.00427 0.02853 0.02427 1.17905 D138 -0.98268 0.00011 0.00214 0.01249 0.01462 -0.96807 D139 -2.98728 -0.00006 0.00620 0.00548 0.01166 -2.97562 D140 -3.13592 0.00024 0.00085 0.01946 0.02033 -3.11559 D141 1.00980 0.00041 0.00727 0.00342 0.01067 1.02047 D142 -0.99480 0.00024 0.01132 -0.00359 0.00771 -0.98708 D143 -2.35789 -0.00011 0.00184 -0.00445 -0.00265 -2.36055 D144 1.74144 0.00033 0.00847 -0.02135 -0.01283 1.72861 D145 -0.27618 0.00002 0.00940 -0.02243 -0.01304 -0.28921 D146 2.01512 0.00060 -0.00891 0.02159 0.01272 2.02784 D147 -2.13929 -0.00019 -0.00925 0.02073 0.01144 -2.12785 D148 -0.14578 0.00004 -0.01117 0.02731 0.01614 -0.12963 D149 0.46499 0.00060 0.01471 -0.01877 -0.00410 0.46089 D150 -1.64801 0.00035 0.01289 -0.01992 -0.00705 -1.65506 D151 2.61143 0.00027 0.01773 -0.02934 -0.01162 2.59981 D152 2.58634 0.00051 0.01025 -0.00167 0.00857 2.59491 D153 0.47334 0.00026 0.00843 -0.00281 0.00561 0.47896 D154 -1.55040 0.00018 0.01327 -0.01223 0.00105 -1.54935 D155 -1.64403 0.00011 0.00193 0.00384 0.00576 -1.63828 D156 2.52615 -0.00013 0.00011 0.00270 0.00280 2.52895 D157 0.50241 -0.00022 0.00495 -0.00672 -0.00177 0.50064 D158 0.59945 -0.00020 -0.02053 0.02747 0.00692 0.60637 D159 -1.53424 -0.00028 -0.02335 0.03648 0.01313 -1.52111 D160 2.73040 -0.00034 -0.02151 0.03327 0.01174 2.74214 D161 2.71680 0.00036 -0.01608 0.02560 0.00952 2.72632 D162 0.58312 0.00029 -0.01890 0.03461 0.01572 0.59884 D163 -1.43543 0.00023 -0.01706 0.03140 0.01434 -1.42109 D164 -1.53618 0.00008 -0.02101 0.03255 0.01151 -1.52467 D165 2.61332 0.00001 -0.02383 0.04155 0.01771 2.63104 D166 0.59478 -0.00005 -0.02199 0.03834 0.01633 0.61111 D167 0.72041 -0.00003 -0.00500 0.01052 0.00553 0.72594 D168 2.81816 0.00003 -0.00148 0.00376 0.00227 2.82043 D169 -1.39557 -0.00006 -0.00278 0.00521 0.00244 -1.39313 D170 -0.89550 0.00000 -0.00554 0.01384 0.00829 -0.88721 D171 -2.93771 -0.00007 -0.01694 0.03358 0.01665 -2.92106 D172 1.21293 -0.00001 -0.00787 0.01757 0.00971 1.22264 D173 -2.93890 -0.00004 -0.01423 0.02860 0.01437 -2.92453 D174 1.30209 -0.00011 -0.02562 0.04835 0.02272 1.32481 D175 -0.83046 -0.00005 -0.01655 0.03234 0.01578 -0.81467 D176 1.21128 0.00009 -0.00563 0.01351 0.00788 1.21916 D177 -0.83092 0.00001 -0.01703 0.03326 0.01623 -0.81468 D178 -2.96346 0.00008 -0.00796 0.01725 0.00930 -2.95417 D179 0.63303 -0.00012 0.00886 -0.02281 -0.01395 0.61908 D180 2.72330 0.00008 0.01572 -0.03496 -0.01926 2.70404 D181 -1.48631 -0.00001 0.01399 -0.03342 -0.01943 -1.50573 Item Value Threshold Converged? Maximum Force 0.005329 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.247901 0.001800 NO RMS Displacement 0.037342 0.001200 NO Predicted change in Energy=-1.376578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.509190 -1.615857 1.048484 2 6 0 1.992084 -1.303494 -0.358324 3 6 0 1.202953 -0.970425 -1.390105 4 6 0 2.712406 1.437130 0.572279 5 6 0 2.407018 -0.730940 1.949703 6 6 0 3.309484 0.046669 0.964967 7 6 0 3.470575 -0.936477 -0.253827 8 1 0 1.670481 -0.646717 -2.314264 9 6 0 -0.287887 -0.841897 -1.319513 10 6 0 -0.880653 0.548547 -0.818422 11 6 0 1.552323 1.550836 -0.444183 12 6 0 0.031659 1.618032 -0.042115 13 8 0 1.842664 1.929269 -1.575916 14 6 0 4.353652 -2.150495 0.127343 15 6 0 4.100523 -0.289929 -1.496120 16 6 0 -2.252546 0.273857 -0.065025 17 6 0 -2.739863 1.494021 0.732495 18 6 0 -1.715129 1.925468 1.809424 19 6 0 -0.254833 1.537807 1.469504 20 1 0 -1.194918 1.087460 -1.718104 21 6 0 -0.320728 3.065736 -0.529614 22 16 0 -2.232519 -1.194590 1.133787 23 6 0 -3.830683 -1.937710 0.632516 24 6 0 -3.912734 -1.867394 -0.883427 25 16 0 -3.544277 -0.140548 -1.373851 26 1 0 0.452006 -1.408693 1.190512 27 1 0 1.641476 -2.678155 1.284647 28 1 0 3.510147 2.018343 0.105101 29 1 0 2.429141 1.948670 1.499105 30 1 0 3.017124 -1.346224 2.614959 31 1 0 1.824754 -0.058576 2.584928 32 1 0 4.284883 0.267291 1.414511 33 1 0 -0.677697 -1.621775 -0.665058 34 1 0 -0.721809 -1.019296 -2.306181 35 1 0 4.443007 -2.830924 -0.726484 36 1 0 5.360670 -1.808501 0.389764 37 1 0 3.967598 -2.728403 0.967678 38 1 0 5.138134 -0.006667 -1.285742 39 1 0 4.119554 -1.007930 -2.323236 40 1 0 3.564592 0.597435 -1.826200 41 1 0 -3.707533 1.266622 1.188664 42 1 0 -2.921022 2.306533 0.023377 43 1 0 -1.985062 1.463271 2.762247 44 1 0 -1.785334 3.008160 1.950466 45 1 0 -0.060600 0.527200 1.828586 46 1 0 0.421361 2.198385 2.021398 47 1 0 -0.086792 3.167533 -1.588721 48 1 0 -1.364747 3.321458 -0.378885 49 1 0 0.277548 3.800690 0.021503 50 1 0 -3.821992 -2.971265 0.990305 51 1 0 -4.658751 -1.399359 1.099997 52 1 0 -4.924219 -2.086545 -1.236663 53 1 0 -3.205434 -2.552887 -1.356110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4111328 0.1740749 0.1576863 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2554.3642662481 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2554.2829061695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007115 -0.001439 0.002554 Ang= -0.88 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26231547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2934 1293. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 384 196. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -1651.86333641 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0067 D1PCM: C-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 -0.000733936 -0.000632368 0.001381208 2 6 0.002433635 -0.001553392 -0.001070325 3 6 0.003355747 0.001636770 -0.001522342 4 6 -0.003738347 0.000264263 0.003288573 5 6 -0.001205878 0.002299267 0.000175560 6 6 0.002848941 0.000777945 -0.000024675 7 6 -0.000892209 0.000359102 -0.000173892 8 1 0.000628493 0.000647724 0.000075570 9 6 0.001320607 -0.000276768 -0.002384896 10 6 -0.000395222 -0.000159803 -0.001394949 11 6 0.007695642 0.000216300 -0.006630863 12 6 -0.001212779 0.000132800 0.002911992 13 8 -0.006217967 -0.001955737 0.002615412 14 6 0.001311978 0.000186976 -0.001044169 15 6 -0.000996813 -0.000317688 0.000297424 16 6 -0.001946632 -0.001808942 0.000134861 17 6 0.000303884 0.001800641 0.001614466 18 6 -0.000104671 0.000043097 0.000702406 19 6 0.000632729 -0.000556500 0.000048173 20 1 -0.000970462 0.001764021 0.000958616 21 6 -0.001740059 0.000350404 0.001104669 22 16 0.000756422 0.001121305 -0.002113998 23 6 0.000384712 0.001587816 -0.000140590 24 6 0.001491118 -0.000714671 -0.000550102 25 16 0.001046120 -0.000677988 0.000178556 26 1 0.000168870 -0.001625248 0.000713507 27 1 0.000011586 0.000114385 0.000727729 28 1 0.000832445 0.000038828 -0.001039994 29 1 0.000144188 0.000267426 0.001110175 30 1 -0.000448136 0.000638876 -0.000660834 31 1 -0.000327121 0.000854502 0.000201245 32 1 -0.000645333 0.000363955 0.000247267 33 1 0.000750350 -0.000766340 0.000847134 34 1 -0.000062068 -0.001087159 0.000302899 35 1 0.000257562 -0.000501551 -0.000518862 36 1 -0.000463029 0.000362457 0.000029947 37 1 -0.000958420 -0.000488563 -0.001266740 38 1 -0.000452325 -0.000126533 -0.000466079 39 1 0.000083310 0.000105152 0.000315890 40 1 0.000173401 0.000687545 0.000786681 41 1 0.000146264 0.000666179 0.000385087 42 1 0.000613457 -0.000990770 -0.000219424 43 1 -0.000082647 0.000619097 -0.000514253 44 1 -0.000177893 -0.000541471 -0.000380876 45 1 -0.000994796 0.000348582 0.000349979 46 1 -0.000315868 -0.000683193 -0.000117456 47 1 -0.000055141 -0.000538904 0.000065950 48 1 -0.000391309 -0.001494103 -0.000358808 49 1 -0.000412949 0.000234403 0.000527658 50 1 -0.000306728 -0.000451528 -0.000253202 51 1 -0.000165956 -0.000405235 0.000210660 52 1 -0.000505812 -0.000103197 0.000705149 53 1 -0.000470961 -0.000032168 -0.000167112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007695642 RMS 0.001400513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003939870 RMS 0.000880953 Search for a local minimum. Step number 8 out of a maximum of 318 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 3 5 4 6 7 8 DE= 3.57D-04 DEPred=-1.38D-03 R=-2.59D-01 Trust test=-2.59D-01 RLast= 4.54D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00227 0.00234 0.00286 0.00292 0.00323 Eigenvalues --- 0.00365 0.00429 0.00577 0.00712 0.00858 Eigenvalues --- 0.00973 0.01335 0.01417 0.01715 0.01804 Eigenvalues --- 0.02348 0.02411 0.02551 0.02812 0.03188 Eigenvalues --- 0.03324 0.03489 0.03657 0.03898 0.04086 Eigenvalues --- 0.04169 0.04302 0.04471 0.04539 0.04657 Eigenvalues --- 0.04739 0.04791 0.04962 0.05036 0.05171 Eigenvalues --- 0.05174 0.05257 0.05300 0.05388 0.05459 Eigenvalues --- 0.05509 0.05603 0.05614 0.05708 0.05786 Eigenvalues --- 0.05953 0.05968 0.06031 0.06173 0.06302 Eigenvalues --- 0.06485 0.07066 0.07361 0.07599 0.07725 Eigenvalues --- 0.07890 0.08022 0.08175 0.08292 0.08431 Eigenvalues --- 0.08580 0.09327 0.09486 0.09880 0.09943 Eigenvalues --- 0.10043 0.10494 0.10622 0.10843 0.10947 Eigenvalues --- 0.10984 0.11272 0.11398 0.12049 0.12393 Eigenvalues --- 0.12491 0.14586 0.15052 0.15767 0.15862 Eigenvalues --- 0.15877 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16121 0.16758 0.17922 Eigenvalues --- 0.18722 0.19228 0.20343 0.20404 0.21010 Eigenvalues --- 0.21241 0.21711 0.21965 0.23360 0.23625 Eigenvalues --- 0.24251 0.24643 0.25309 0.25399 0.25549 Eigenvalues --- 0.25712 0.26213 0.26579 0.26987 0.27471 Eigenvalues --- 0.27562 0.27671 0.27799 0.28533 0.28804 Eigenvalues --- 0.28967 0.29306 0.29941 0.30381 0.31750 Eigenvalues --- 0.32725 0.33349 0.33522 0.33661 0.33674 Eigenvalues --- 0.33893 0.33901 0.33954 0.33970 0.34024 Eigenvalues --- 0.34030 0.34053 0.34064 0.34077 0.34092 Eigenvalues --- 0.34096 0.34146 0.34183 0.34200 0.34234 Eigenvalues --- 0.34339 0.34344 0.34396 0.34427 0.34554 Eigenvalues --- 0.34734 0.34826 0.34943 0.35339 0.35445 Eigenvalues --- 0.36875 0.53774 0.84964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.80497258D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.21170 0.22840 0.55990 Iteration 1 RMS(Cart)= 0.02709746 RMS(Int)= 0.00040707 Iteration 2 RMS(Cart)= 0.00069186 RMS(Int)= 0.00004165 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87205 -0.00088 0.00091 -0.00218 -0.00129 2.87076 R2 2.92839 0.00256 0.01134 -0.00201 0.00934 2.93772 R3 2.05340 0.00124 0.00260 -0.00033 0.00227 2.05567 R4 2.07160 0.00023 0.00026 0.00003 0.00030 2.07190 R5 2.53409 -0.00041 -0.00315 0.00104 -0.00212 2.53197 R6 2.88551 -0.00077 -0.00195 0.00065 -0.00133 2.88418 R7 2.05054 0.00066 -0.00032 0.00078 0.00046 2.05100 R8 2.83087 0.00162 0.00673 -0.00125 0.00549 2.83636 R9 2.95432 -0.00082 0.00174 -0.00133 0.00042 2.95474 R10 2.92262 0.00206 0.00026 -0.00073 -0.00046 2.92215 R11 2.06357 0.00039 0.00223 -0.00028 0.00195 2.06552 R12 2.07088 -0.00113 -0.00296 0.00102 -0.00194 2.06894 R13 2.92073 0.00061 0.00791 -0.00284 0.00510 2.92582 R14 2.06436 0.00086 0.00087 0.00068 0.00154 2.06591 R15 2.06544 -0.00060 -0.00009 -0.00053 -0.00061 2.06483 R16 2.97473 -0.00266 -0.00756 0.00013 -0.00741 2.96733 R17 2.07196 0.00022 0.00018 0.00030 0.00048 2.07244 R18 2.92691 -0.00113 0.00033 -0.00117 -0.00084 2.92607 R19 2.90191 -0.00031 -0.00323 0.00068 -0.00255 2.89936 R20 3.00924 -0.00394 -0.01205 -0.00055 -0.01260 2.99664 R21 2.06012 -0.00074 -0.00057 0.00050 -0.00007 2.06006 R22 2.06428 0.00084 0.00322 -0.00091 0.00231 2.06659 R23 3.03462 -0.00270 -0.00558 -0.00372 -0.00929 3.02534 R24 3.00291 0.00090 -0.00256 -0.00161 -0.00419 2.99873 R25 2.06890 -0.00116 -0.00429 0.00161 -0.00269 2.06621 R26 2.97510 0.00007 -0.00917 0.00023 -0.00895 2.96615 R27 2.32085 -0.00281 -0.00473 0.00126 -0.00347 2.31738 R28 2.91135 -0.00038 0.00079 -0.00255 -0.00174 2.90960 R29 2.96252 -0.00229 -0.00403 -0.00049 -0.00452 2.95801 R30 2.07008 -0.00052 -0.00109 0.00004 -0.00105 2.06903 R31 2.07001 0.00022 0.00039 0.00015 0.00055 2.07056 R32 2.06074 0.00151 0.00170 0.00059 0.00229 2.06303 R33 2.07107 -0.00017 -0.00018 -0.00002 -0.00020 2.07087 R34 2.07010 0.00027 0.00046 0.00001 0.00047 2.07057 R35 2.05589 -0.00040 0.00091 -0.00042 0.00049 2.05638 R36 2.90448 -0.00191 -0.00371 0.00201 -0.00171 2.90276 R37 3.58246 -0.00071 -0.00303 -0.00061 -0.00363 3.57883 R38 3.56218 0.00049 -0.00208 0.00068 -0.00137 3.56082 R39 2.92511 -0.00063 -0.00235 0.00152 -0.00085 2.92426 R40 2.06680 -0.00074 -0.00114 0.00001 -0.00113 2.06567 R41 2.06650 0.00083 0.00193 0.00029 0.00222 2.06872 R42 2.92651 -0.00076 0.00039 -0.00197 -0.00157 2.92494 R43 2.06522 0.00034 0.00082 -0.00009 0.00073 2.06595 R44 2.06754 0.00011 0.00062 -0.00011 0.00052 2.06805 R45 2.05971 0.00110 0.00340 -0.00051 0.00290 2.06260 R46 2.06853 -0.00052 -0.00116 0.00059 -0.00057 2.06796 R47 2.05867 0.00001 0.00073 0.00022 0.00095 2.05962 R48 2.05111 0.00150 0.00246 0.00073 0.00319 2.05429 R49 2.07166 -0.00037 -0.00093 0.00031 -0.00062 2.07104 R50 3.46270 0.00005 -0.00112 -0.00006 -0.00120 3.46150 R51 2.87199 0.00072 0.00404 -0.00169 0.00233 2.87431 R52 2.06692 0.00022 0.00080 -0.00020 0.00061 2.06752 R53 2.06496 0.00008 0.00108 -0.00046 0.00062 2.06558 R54 3.46304 0.00001 -0.00251 0.00065 -0.00187 3.46117 R55 2.06656 0.00031 0.00079 -0.00007 0.00072 2.06728 R56 2.06457 -0.00001 0.00102 -0.00057 0.00045 2.06502 A1 1.80994 -0.00032 -0.00218 -0.00192 -0.00404 1.80590 A2 1.97244 -0.00059 -0.00920 0.00450 -0.00471 1.96773 A3 1.93931 -0.00028 0.00045 -0.00272 -0.00229 1.93702 A4 1.95930 0.00113 0.00416 0.00176 0.00592 1.96522 A5 1.93710 0.00015 0.00548 -0.00240 0.00307 1.94017 A6 1.84834 -0.00008 0.00138 0.00061 0.00201 1.85035 A7 2.18496 -0.00001 0.00077 0.00123 0.00208 2.18704 A8 1.86889 -0.00021 -0.00424 -0.00247 -0.00670 1.86220 A9 2.16851 0.00056 0.00824 0.00086 0.00907 2.17758 A10 2.06673 0.00026 0.00242 -0.00105 0.00132 2.06805 A11 2.17815 -0.00147 -0.01138 0.00485 -0.00645 2.17170 A12 2.03011 0.00132 0.00933 -0.00332 0.00596 2.03607 A13 2.11408 -0.00023 0.00436 -0.00001 0.00437 2.11845 A14 1.87742 0.00016 0.00700 -0.00151 0.00553 1.88294 A15 1.87701 0.00050 -0.00777 0.00256 -0.00524 1.87177 A16 1.80047 0.00077 0.00150 0.00038 0.00191 1.80238 A17 1.90461 -0.00075 0.00288 -0.00221 0.00066 1.90527 A18 1.87781 -0.00050 -0.00935 0.00079 -0.00857 1.86924 A19 1.82872 -0.00120 -0.00518 0.00219 -0.00290 1.82582 A20 1.93490 0.00108 0.00590 -0.00089 0.00501 1.93991 A21 1.96128 0.00010 0.00327 -0.00140 0.00182 1.96310 A22 1.92332 0.00028 -0.00028 0.00096 0.00065 1.92396 A23 1.95180 0.00031 0.00240 -0.00221 0.00016 1.95195 A24 1.86510 -0.00052 -0.00578 0.00131 -0.00445 1.86066 A25 1.96547 0.00008 -0.00134 0.00264 0.00120 1.96667 A26 1.98241 -0.00056 0.00835 0.00087 0.00927 1.99168 A27 1.83774 0.00141 0.00587 -0.00064 0.00527 1.84301 A28 1.81196 0.00003 -0.01154 -0.00224 -0.01372 1.79823 A29 1.93848 -0.00046 -0.00207 -0.00027 -0.00234 1.93613 A30 1.93059 -0.00059 0.00040 -0.00034 0.00005 1.93064 A31 1.67500 0.00041 0.00091 -0.00170 -0.00078 1.67422 A32 1.96113 0.00044 -0.00436 0.00015 -0.00426 1.95688 A33 2.02978 -0.00066 0.00418 0.00184 0.00602 2.03581 A34 1.93621 -0.00133 -0.00547 -0.00483 -0.01030 1.92592 A35 1.98819 0.00068 0.00442 0.00219 0.00660 1.99478 A36 1.87047 0.00038 -0.00016 0.00167 0.00153 1.87200 A37 2.04902 0.00000 -0.00029 -0.00238 -0.00271 2.04631 A38 1.89944 0.00025 0.00003 0.00339 0.00347 1.90292 A39 1.91646 0.00050 0.00350 -0.00135 0.00214 1.91861 A40 1.87825 0.00044 0.00791 -0.00212 0.00582 1.88407 A41 1.85267 -0.00081 -0.00118 -0.00014 -0.00132 1.85135 A42 1.85878 -0.00045 -0.01129 0.00305 -0.00825 1.85053 A43 2.12018 -0.00067 -0.00020 -0.00253 -0.00274 2.11744 A44 1.89613 0.00224 0.00981 0.00148 0.01133 1.90745 A45 1.85258 -0.00163 -0.01902 0.00416 -0.01487 1.83772 A46 1.95670 -0.00087 0.00090 0.00118 0.00211 1.95882 A47 1.80545 0.00055 -0.00254 -0.00110 -0.00360 1.80186 A48 1.79967 0.00030 0.01006 -0.00344 0.00658 1.80625 A49 2.16495 0.00124 0.00788 -0.00148 0.00668 2.17163 A50 2.03864 0.00147 0.01169 0.00088 0.01293 2.05158 A51 2.03816 -0.00199 -0.00237 0.00167 -0.00032 2.03784 A52 1.97889 0.00019 0.00122 -0.00068 0.00058 1.97947 A53 1.91134 0.00124 0.00807 -0.00186 0.00627 1.91761 A54 1.91451 -0.00227 -0.01039 -0.00239 -0.01281 1.90171 A55 2.01305 -0.00087 0.00263 -0.00125 0.00137 2.01441 A56 1.74885 0.00129 -0.00196 0.00530 0.00336 1.75221 A57 1.88746 0.00020 -0.00201 0.00147 -0.00057 1.88689 A58 1.91937 -0.00064 -0.00588 0.00173 -0.00416 1.91521 A59 1.91600 0.00105 0.00627 -0.00029 0.00598 1.92198 A60 1.98579 -0.00093 -0.00052 -0.00144 -0.00196 1.98383 A61 1.88143 0.00007 0.00194 -0.00017 0.00177 1.88320 A62 1.87584 0.00063 -0.00004 0.00021 0.00018 1.87602 A63 1.88210 -0.00014 -0.00169 -0.00001 -0.00169 1.88040 A64 1.91975 -0.00127 -0.00663 0.00125 -0.00537 1.91437 A65 1.91982 0.00018 0.00463 -0.00172 0.00291 1.92273 A66 1.96793 0.00158 0.00085 0.00201 0.00287 1.97080 A67 1.87328 0.00026 0.00121 -0.00033 0.00088 1.87416 A68 1.89001 -0.00018 0.00003 -0.00053 -0.00048 1.88952 A69 1.89028 -0.00063 -0.00006 -0.00081 -0.00087 1.88942 A70 1.96331 0.00011 -0.00243 -0.00208 -0.00448 1.95883 A71 2.00931 0.00042 -0.00505 0.00208 -0.00291 2.00640 A72 1.87593 -0.00004 0.00781 -0.00360 0.00417 1.88009 A73 1.86518 -0.00126 -0.00827 0.00489 -0.00336 1.86182 A74 1.89392 -0.00034 -0.00162 0.00085 -0.00078 1.89314 A75 1.85045 0.00115 0.01032 -0.00222 0.00814 1.85858 A76 1.95237 0.00024 -0.00020 0.00239 0.00224 1.95461 A77 1.90910 -0.00034 -0.00716 0.00342 -0.00371 1.90539 A78 1.88168 0.00024 0.00849 -0.00186 0.00667 1.88834 A79 1.93211 -0.00024 -0.00583 0.00052 -0.00530 1.92681 A80 1.93235 0.00023 0.00974 -0.00532 0.00446 1.93681 A81 1.85290 -0.00014 -0.00528 0.00077 -0.00455 1.84835 A82 1.98424 -0.00014 0.00203 -0.00187 0.00022 1.98446 A83 1.90200 0.00089 0.00150 0.00269 0.00418 1.90618 A84 1.89973 -0.00061 -0.00163 -0.00008 -0.00170 1.89803 A85 1.89484 -0.00051 -0.00265 0.00039 -0.00228 1.89256 A86 1.91401 0.00060 0.00624 -0.00249 0.00374 1.91776 A87 1.86531 -0.00023 -0.00608 0.00161 -0.00447 1.86084 A88 1.95808 -0.00037 0.00213 -0.00358 -0.00134 1.95675 A89 1.91600 -0.00037 0.00151 -0.00131 0.00020 1.91620 A90 1.92666 0.00082 -0.00287 0.00384 0.00094 1.92759 A91 1.90480 0.00079 0.00525 -0.00177 0.00347 1.90827 A92 1.89734 -0.00080 -0.00335 0.00169 -0.00168 1.89566 A93 1.85809 -0.00004 -0.00294 0.00136 -0.00157 1.85652 A94 1.91807 0.00030 0.00145 0.00022 0.00167 1.91974 A95 1.97207 -0.00064 -0.00222 -0.00024 -0.00247 1.96961 A96 1.91782 -0.00049 0.00033 -0.00034 -0.00002 1.91780 A97 1.89604 -0.00001 0.00002 -0.00157 -0.00155 1.89449 A98 1.88484 0.00022 -0.00203 0.00197 -0.00006 1.88478 A99 1.87252 0.00067 0.00244 0.00007 0.00251 1.87503 A100 1.70311 -0.00075 -0.00584 0.00028 -0.00547 1.69764 A101 1.87674 0.00058 0.00056 0.00086 0.00148 1.87822 A102 1.86169 -0.00022 0.00915 -0.00356 0.00559 1.86728 A103 1.92208 0.00025 0.00224 -0.00075 0.00147 1.92354 A104 1.95028 0.00018 -0.00002 -0.00007 -0.00008 1.95020 A105 1.94230 -0.00061 -0.00477 0.00148 -0.00329 1.93901 A106 1.90882 -0.00014 -0.00644 0.00176 -0.00465 1.90417 A107 1.87516 -0.00004 -0.00051 0.00135 0.00089 1.87605 A108 1.94213 0.00024 0.00295 -0.00040 0.00254 1.94466 A109 1.94720 -0.00047 -0.00718 0.00167 -0.00548 1.94172 A110 1.86331 0.00013 0.01157 -0.00411 0.00747 1.87079 A111 1.92335 0.00040 0.00140 -0.00088 0.00051 1.92386 A112 1.91061 -0.00022 -0.00733 0.00205 -0.00526 1.90535 A113 1.73060 -0.00078 -0.01047 0.00353 -0.00679 1.72381 D1 -2.26845 -0.00089 -0.02500 0.01024 -0.01475 -2.28321 D2 0.51634 0.00015 -0.00964 0.00925 -0.00037 0.51597 D3 -0.14240 -0.00004 -0.02635 0.01361 -0.01274 -0.15514 D4 2.64239 0.00100 -0.01099 0.01262 0.00164 2.64403 D5 1.93261 -0.00074 -0.03043 0.01553 -0.01492 1.91769 D6 -1.56578 0.00030 -0.01507 0.01454 -0.00054 -1.56632 D7 0.02564 0.00023 0.02310 -0.00669 0.01643 0.04207 D8 -2.04884 0.00004 0.02345 -0.00865 0.01479 -2.03405 D9 2.14852 -0.00011 0.02452 -0.00876 0.01577 2.16429 D10 -2.10916 0.00053 0.03336 -0.01188 0.02148 -2.08767 D11 2.09955 0.00034 0.03371 -0.01384 0.01984 2.11939 D12 0.01372 0.00019 0.03478 -0.01395 0.02082 0.03454 D13 2.10928 -0.00022 0.02509 -0.01220 0.01291 2.12219 D14 0.03480 -0.00041 0.02543 -0.01415 0.01127 0.04607 D15 -2.05103 -0.00056 0.02650 -0.01427 0.01225 -2.03878 D16 3.00745 -0.00011 -0.00310 -0.00330 -0.00639 3.00106 D17 0.00850 -0.00114 -0.00719 -0.00713 -0.01429 -0.00579 D18 0.28163 -0.00114 -0.01838 -0.00153 -0.01990 0.26173 D19 -2.71732 -0.00218 -0.02247 -0.00536 -0.02781 -2.74513 D20 -0.81599 -0.00134 -0.01323 -0.00798 -0.02124 -0.83723 D21 1.20101 -0.00250 -0.02027 -0.01423 -0.03451 1.16650 D22 -2.91771 -0.00213 -0.02085 -0.01025 -0.03112 -2.94882 D23 1.97303 -0.00046 0.00016 -0.00886 -0.00872 1.96430 D24 -2.29316 -0.00161 -0.00688 -0.01510 -0.02199 -2.31515 D25 -0.12869 -0.00125 -0.00746 -0.01113 -0.01860 -0.14729 D26 1.47625 0.00130 -0.00458 0.00097 -0.00359 1.47266 D27 -0.66131 0.00051 -0.01507 0.00274 -0.01233 -0.67364 D28 -2.68966 0.00063 -0.00349 -0.00209 -0.00559 -2.69526 D29 -1.52539 0.00036 -0.00813 -0.00294 -0.01104 -1.53644 D30 2.62022 -0.00044 -0.01862 -0.00116 -0.01978 2.60045 D31 0.59187 -0.00032 -0.00704 -0.00600 -0.01304 0.57883 D32 -1.33966 0.00151 0.00214 0.00853 0.01064 -1.32902 D33 0.71379 0.00122 -0.00798 0.00811 0.00017 0.71396 D34 2.82869 0.00111 0.00161 0.00777 0.00937 2.83806 D35 2.88325 0.00049 -0.00902 0.00931 0.00026 2.88351 D36 -1.34649 0.00020 -0.01914 0.00889 -0.01021 -1.35670 D37 0.76841 0.00009 -0.00955 0.00855 -0.00101 0.76740 D38 0.86512 0.00074 0.00227 0.00786 0.01009 0.87521 D39 2.91857 0.00044 -0.00785 0.00745 -0.00038 2.91819 D40 -1.24971 0.00034 0.00174 0.00710 0.00882 -1.24089 D41 1.64603 -0.00062 0.00221 -0.00912 -0.00694 1.63909 D42 -1.81146 0.00168 0.08148 -0.00483 0.07659 -1.73487 D43 -2.53893 0.00009 0.01559 -0.01081 0.00477 -2.53415 D44 0.28676 0.00240 0.09486 -0.00653 0.08831 0.37507 D45 -0.54614 -0.00041 0.00688 -0.01064 -0.00376 -0.54990 D46 2.27955 0.00189 0.08616 -0.00635 0.07978 2.35932 D47 1.61839 -0.00155 -0.02740 0.00327 -0.02415 1.59424 D48 -0.53330 -0.00093 -0.02927 0.00219 -0.02712 -0.56042 D49 -2.60849 -0.00002 -0.02223 0.00401 -0.01826 -2.62675 D50 -2.58252 -0.00081 -0.02353 0.00396 -0.01956 -2.60208 D51 1.54898 -0.00019 -0.02540 0.00288 -0.02253 1.52645 D52 -0.52621 0.00071 -0.01836 0.00470 -0.01367 -0.53988 D53 -0.51070 -0.00108 -0.02941 0.00482 -0.02460 -0.53530 D54 -2.66238 -0.00046 -0.03129 0.00374 -0.02757 -2.68995 D55 1.54561 0.00044 -0.02425 0.00556 -0.01871 1.52690 D56 -1.33287 0.00173 0.03096 0.00044 0.03142 -1.30146 D57 2.91316 0.00146 0.03705 0.00259 0.03965 2.95281 D58 0.80086 0.00148 0.03822 0.00246 0.04069 0.84155 D59 0.80767 0.00153 0.02619 0.00268 0.02885 0.83652 D60 -1.22948 0.00125 0.03228 0.00483 0.03708 -1.19240 D61 2.94140 0.00128 0.03345 0.00470 0.03812 2.97952 D62 2.88827 0.00072 0.01750 0.00093 0.01842 2.90669 D63 0.85112 0.00044 0.02359 0.00308 0.02665 0.87777 D64 -1.26119 0.00047 0.02475 0.00294 0.02770 -1.23349 D65 1.27469 -0.00040 -0.01226 -0.00275 -0.01503 1.25967 D66 -2.94126 -0.00006 -0.00967 -0.00208 -0.01176 -2.95302 D67 -0.83048 -0.00011 -0.00762 -0.00329 -0.01092 -0.84140 D68 3.12704 -0.00040 -0.01630 -0.00732 -0.02361 3.10344 D69 -1.08891 -0.00006 -0.01371 -0.00665 -0.02034 -1.10925 D70 1.02187 -0.00011 -0.01166 -0.00786 -0.01950 1.00237 D71 -0.97580 -0.00016 -0.01440 -0.00655 -0.02096 -0.99676 D72 1.09143 0.00018 -0.01181 -0.00588 -0.01769 1.07374 D73 -3.08097 0.00013 -0.00976 -0.00709 -0.01686 -3.09783 D74 3.07309 0.00010 -0.00078 -0.00269 -0.00346 3.06963 D75 -1.15029 -0.00024 -0.00053 -0.00337 -0.00389 -1.15418 D76 0.96161 0.00016 0.00327 -0.00426 -0.00098 0.96063 D77 1.14892 -0.00047 -0.00784 -0.00320 -0.01104 1.13788 D78 -3.07446 -0.00081 -0.00760 -0.00388 -0.01148 -3.08594 D79 -0.96257 -0.00041 -0.00379 -0.00477 -0.00856 -0.97113 D80 -0.99964 0.00051 -0.00364 0.00031 -0.00334 -1.00298 D81 1.06017 0.00018 -0.00340 -0.00038 -0.00378 1.05639 D82 -3.11112 0.00057 0.00041 -0.00127 -0.00086 -3.11199 D83 -0.28901 0.00040 0.00851 0.00431 0.01281 -0.27620 D84 -2.59713 -0.00011 -0.00399 0.00336 -0.00064 -2.59777 D85 1.76098 -0.00067 -0.01063 0.00470 -0.00599 1.75499 D86 1.85939 0.00109 0.01495 0.00538 0.02033 1.87971 D87 -0.44872 0.00058 0.00245 0.00443 0.00687 -0.44185 D88 -2.37381 0.00003 -0.00420 0.00577 0.00153 -2.37228 D89 -2.43910 0.00039 0.00505 0.00783 0.01290 -2.42620 D90 1.53598 -0.00012 -0.00745 0.00689 -0.00055 1.53543 D91 -0.38911 -0.00067 -0.01409 0.00823 -0.00590 -0.39500 D92 0.50683 -0.00168 -0.01497 0.00598 -0.00903 0.49779 D93 -1.76876 -0.00173 -0.02679 0.00988 -0.01691 -1.78567 D94 2.44557 -0.00136 -0.02290 0.01064 -0.01228 2.43328 D95 2.78951 0.00015 0.00154 0.00700 0.00852 2.79803 D96 0.51393 0.00009 -0.01029 0.01090 0.00064 0.51457 D97 -1.55493 0.00046 -0.00639 0.01165 0.00527 -1.54967 D98 -1.56646 0.00042 0.01218 0.00294 0.01508 -1.55138 D99 2.44114 0.00037 0.00036 0.00684 0.00720 2.44834 D100 0.37228 0.00074 0.00425 0.00760 0.01183 0.38411 D101 2.91055 0.00055 0.01685 -0.01008 0.00678 2.91734 D102 0.76814 0.00184 0.03390 -0.01667 0.01727 0.78540 D103 -1.28893 0.00016 0.01849 -0.01262 0.00586 -1.28307 D104 0.51871 0.00017 0.00669 -0.00899 -0.00230 0.51641 D105 -1.62370 0.00146 0.02373 -0.01557 0.00818 -1.61552 D106 2.60241 -0.00022 0.00833 -0.01153 -0.00322 2.59919 D107 -1.41214 -0.00027 0.00396 -0.00640 -0.00246 -1.41460 D108 2.72863 0.00102 0.02101 -0.01299 0.00803 2.73665 D109 0.67155 -0.00066 0.00560 -0.00894 -0.00338 0.66818 D110 -2.24151 -0.00052 0.00328 -0.00782 -0.00455 -2.24606 D111 -0.01800 0.00065 0.01849 -0.01224 0.00625 -0.01175 D112 2.00317 0.00131 0.01602 -0.00779 0.00822 2.01139 D113 1.21590 -0.00339 -0.07767 -0.01197 -0.08966 1.12624 D114 -2.84377 -0.00222 -0.06246 -0.01640 -0.07887 -2.92264 D115 -0.82260 -0.00156 -0.06493 -0.01194 -0.07689 -0.89949 D116 -1.10879 0.00009 0.01897 -0.01105 0.00790 -1.10090 D117 1.01228 0.00058 0.02818 -0.01663 0.01155 1.02383 D118 3.05535 0.00079 0.02380 -0.01348 0.01031 3.06566 D119 2.91734 -0.00057 0.00756 -0.00737 0.00020 2.91754 D120 -1.24477 -0.00008 0.01677 -0.01294 0.00386 -1.24092 D121 0.79829 0.00013 0.01239 -0.00979 0.00261 0.80091 D122 0.97678 -0.00182 0.00985 -0.01415 -0.00430 0.97248 D123 3.09785 -0.00132 0.01907 -0.01972 -0.00065 3.09721 D124 -1.14226 -0.00111 0.01468 -0.01657 -0.00189 -1.14416 D125 -1.10143 0.00040 0.04517 -0.01404 0.03115 -1.07027 D126 1.01942 0.00016 0.04471 -0.01607 0.02867 1.04809 D127 3.11003 0.00025 0.04657 -0.01638 0.03022 3.14025 D128 0.98455 0.00036 0.04138 -0.01307 0.02831 1.01285 D129 3.10539 0.00011 0.04093 -0.01510 0.02583 3.13122 D130 -1.08717 0.00020 0.04279 -0.01541 0.02737 -1.05981 D131 3.09819 0.00009 0.04257 -0.01128 0.03127 3.12946 D132 -1.06415 -0.00015 0.04212 -0.01331 0.02879 -1.03536 D133 1.02646 -0.00006 0.04397 -0.01362 0.03034 1.05680 D134 -1.04241 -0.00033 -0.00822 0.00536 -0.00288 -1.04529 D135 3.09366 0.00006 0.00430 0.00065 0.00495 3.09861 D136 1.08610 0.00027 0.00973 -0.00103 0.00868 1.09479 D137 1.17905 -0.00065 -0.02240 0.01026 -0.01218 1.16687 D138 -0.96807 -0.00026 -0.00988 0.00555 -0.00435 -0.97242 D139 -2.97562 -0.00006 -0.00445 0.00387 -0.00062 -2.97624 D140 -3.11559 -0.00012 -0.01537 0.01054 -0.00482 -3.12041 D141 1.02047 0.00027 -0.00285 0.00583 0.00302 1.02349 D142 -0.98708 0.00048 0.00259 0.00415 0.00675 -0.98033 D143 -2.36055 -0.00054 0.00350 -0.00837 -0.00493 -2.36548 D144 1.72861 0.00002 0.01659 -0.01100 0.00561 1.73423 D145 -0.28921 0.00045 0.01747 -0.01319 0.00422 -0.28499 D146 2.02784 0.00077 -0.01685 0.01537 -0.00151 2.02633 D147 -2.12785 0.00068 -0.01610 0.01123 -0.00489 -2.13274 D148 -0.12963 -0.00036 -0.02128 0.01616 -0.00507 -0.13471 D149 0.46089 0.00025 0.01449 -0.00356 0.01091 0.47180 D150 -1.65506 0.00035 0.01542 -0.00475 0.01066 -1.64440 D151 2.59981 0.00047 0.02273 -0.00810 0.01463 2.61445 D152 2.59491 -0.00020 0.00109 0.00288 0.00395 2.59886 D153 0.47896 -0.00009 0.00203 0.00169 0.00370 0.48266 D154 -1.54935 0.00003 0.00934 -0.00166 0.00767 -1.54168 D155 -1.63828 -0.00038 -0.00306 0.00085 -0.00221 -1.64049 D156 2.52895 -0.00027 -0.00213 -0.00034 -0.00246 2.52650 D157 0.50064 -0.00015 0.00518 -0.00369 0.00151 0.50216 D158 0.60637 -0.00072 -0.02117 0.00663 -0.01454 0.59183 D159 -1.52111 -0.00055 -0.02822 0.01189 -0.01632 -1.53743 D160 2.74214 -0.00049 -0.02572 0.01031 -0.01541 2.72674 D161 2.72632 -0.00004 -0.01981 0.00911 -0.01070 2.71562 D162 0.59884 0.00013 -0.02686 0.01437 -0.01248 0.58636 D163 -1.42109 0.00019 -0.02436 0.01279 -0.01157 -1.43266 D164 -1.52467 -0.00028 -0.02515 0.00988 -0.01527 -1.53994 D165 2.63104 -0.00011 -0.03220 0.01514 -0.01706 2.61398 D166 0.61111 -0.00005 -0.02971 0.01355 -0.01614 0.59496 D167 0.72594 -0.00040 -0.00818 0.00570 -0.00248 0.72346 D168 2.82043 0.00000 -0.00292 0.00416 0.00125 2.82167 D169 -1.39313 -0.00017 -0.00405 0.00380 -0.00025 -1.39339 D170 -0.88721 -0.00015 -0.01078 0.00633 -0.00445 -0.89166 D171 -2.92106 -0.00041 -0.02608 0.01068 -0.01539 -2.93645 D172 1.22264 0.00004 -0.01367 0.00713 -0.00653 1.21611 D173 -2.92453 -0.00034 -0.02222 0.01015 -0.01208 -2.93661 D174 1.32481 -0.00060 -0.03753 0.01451 -0.02303 1.30178 D175 -0.81467 -0.00015 -0.02511 0.01095 -0.01416 -0.82884 D176 1.21916 0.00016 -0.01052 0.00684 -0.00367 1.21549 D177 -0.81468 -0.00010 -0.02583 0.01120 -0.01462 -0.82930 D178 -2.95417 0.00035 -0.01342 0.00765 -0.00575 -2.95992 D179 0.61908 -0.00009 0.01777 -0.01396 0.00390 0.62298 D180 2.70404 0.00024 0.02722 -0.01589 0.01136 2.71540 D181 -1.50573 0.00027 0.02602 -0.01632 0.00972 -1.49601 Item Value Threshold Converged? Maximum Force 0.003940 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.118875 0.001800 NO RMS Displacement 0.027231 0.001200 NO Predicted change in Energy=-1.402516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.512483 -1.583991 1.038500 2 6 0 1.998624 -1.269385 -0.365951 3 6 0 1.214873 -0.935386 -1.400068 4 6 0 2.707363 1.457952 0.555215 5 6 0 2.427939 -0.711435 1.942543 6 6 0 3.320231 0.075137 0.951439 7 6 0 3.480583 -0.923393 -0.249764 8 1 0 1.685274 -0.604410 -2.320474 9 6 0 -0.280509 -0.826370 -1.331022 10 6 0 -0.885279 0.545264 -0.813832 11 6 0 1.534922 1.561364 -0.447705 12 6 0 0.020216 1.614694 -0.039622 13 8 0 1.804904 1.854024 -1.607570 14 6 0 4.332815 -2.144343 0.175155 15 6 0 4.144519 -0.315027 -1.491972 16 6 0 -2.255761 0.264575 -0.064758 17 6 0 -2.742725 1.483941 0.732449 18 6 0 -1.722538 1.914663 1.813332 19 6 0 -0.259802 1.540486 1.472577 20 1 0 -1.192578 1.082952 -1.714921 21 6 0 -0.355045 3.051685 -0.534021 22 16 0 -2.222897 -1.195290 1.141198 23 6 0 -3.817327 -1.945303 0.640634 24 6 0 -3.901548 -1.877780 -0.876552 25 16 0 -3.548994 -0.149825 -1.371058 26 1 0 0.456181 -1.364040 1.177020 27 1 0 1.631880 -2.649920 1.265729 28 1 0 3.494626 2.051071 0.082847 29 1 0 2.432355 1.969064 1.483549 30 1 0 3.045671 -1.333520 2.595669 31 1 0 1.858220 -0.044389 2.593983 32 1 0 4.295904 0.302068 1.397862 33 1 0 -0.666114 -1.624199 -0.696062 34 1 0 -0.712554 -0.993405 -2.321669 35 1 0 4.405641 -2.851995 -0.657130 36 1 0 5.347962 -1.823600 0.434278 37 1 0 3.926277 -2.685800 1.031527 38 1 0 5.181082 -0.044387 -1.261344 39 1 0 4.171079 -1.049954 -2.304210 40 1 0 3.632272 0.574345 -1.853596 41 1 0 -3.707643 1.251373 1.190411 42 1 0 -2.934081 2.299140 0.027290 43 1 0 -1.986744 1.445506 2.764799 44 1 0 -1.804765 2.995510 1.963828 45 1 0 -0.049691 0.533810 1.838353 46 1 0 0.408992 2.212883 2.018583 47 1 0 -0.156527 3.142050 -1.601877 48 1 0 -1.397634 3.301256 -0.353808 49 1 0 0.255890 3.796850 -0.011918 50 1 0 -3.811552 -2.978474 1.000566 51 1 0 -4.649083 -1.409364 1.105102 52 1 0 -4.908228 -2.116730 -1.231848 53 1 0 -3.185273 -2.558117 -1.343692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4135537 0.1738602 0.1580443 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2556.8626219698 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2556.7809455246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002542 -0.000209 -0.001551 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2248 1713. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1983 703. Error on total polarization charges = 0.01127 SCF Done: E(RB3LYP) = -1651.86473100 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0067 D1PCM: C-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 -0.000094398 -0.000363703 0.000231377 2 6 0.000175113 -0.000782070 0.000522591 3 6 -0.000066198 0.000710371 -0.000156508 4 6 -0.000037261 -0.000070597 0.000227650 5 6 -0.000309567 0.000453969 -0.000367332 6 6 0.000350398 0.000129096 -0.000291348 7 6 0.000468848 -0.000052212 0.000008582 8 1 -0.000124928 0.000101143 0.000010134 9 6 0.000363894 0.000101223 -0.000446042 10 6 0.000366391 -0.000029531 0.000080163 11 6 0.000133113 -0.000162221 0.000806508 12 6 0.000046611 0.000387424 0.000057845 13 8 -0.000299369 -0.000489310 -0.000900835 14 6 0.000068059 0.000136682 -0.000011789 15 6 -0.000419546 -0.000214571 -0.000035771 16 6 -0.000453603 -0.000380452 -0.000480831 17 6 -0.000106687 0.000128788 0.000314620 18 6 -0.000199206 0.000045388 0.000001107 19 6 0.000046539 -0.000212318 -0.000161002 20 1 -0.000340027 0.000395299 0.000224955 21 6 -0.000038507 0.000843861 0.000283704 22 16 0.000445389 0.000464983 -0.000541813 23 6 0.000135449 0.000104638 -0.000105136 24 6 0.000110083 -0.000134184 -0.000008909 25 16 0.000289820 -0.000169591 0.000139273 26 1 -0.000081017 -0.000365451 0.000241098 27 1 -0.000005213 0.000015213 0.000088102 28 1 0.000173588 0.000040649 -0.000113423 29 1 -0.000019889 0.000192392 0.000189189 30 1 0.000024942 -0.000012451 -0.000268944 31 1 -0.000088953 0.000208375 0.000019891 32 1 -0.000033329 0.000038889 -0.000013675 33 1 0.000201840 -0.000099884 0.000175095 34 1 -0.000055116 -0.000105562 0.000100682 35 1 0.000013880 -0.000034794 -0.000058107 36 1 -0.000075812 0.000020309 -0.000001265 37 1 0.000016545 0.000144742 0.000071350 38 1 -0.000078490 -0.000059676 -0.000119190 39 1 0.000017813 -0.000040795 0.000054838 40 1 0.000163564 -0.000219092 -0.000206585 41 1 -0.000070513 0.000139273 0.000163805 42 1 -0.000298215 -0.000411066 -0.000050576 43 1 -0.000022435 0.000052816 -0.000100769 44 1 -0.000031667 -0.000206610 -0.000066082 45 1 -0.000024667 -0.000129472 -0.000005626 46 1 -0.000154950 -0.000235191 -0.000016828 47 1 -0.000022911 0.000030538 0.000202171 48 1 0.000202496 0.000222410 0.000225159 49 1 0.000020967 0.000051854 0.000069294 50 1 -0.000043868 -0.000020891 -0.000076291 51 1 -0.000041363 -0.000112950 0.000064695 52 1 -0.000068533 -0.000028243 0.000080976 53 1 -0.000129102 -0.000017435 -0.000050175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900835 RMS 0.000246283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956867 RMS 0.000242615 Search for a local minimum. Step number 9 out of a maximum of 318 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 3 2 5 4 6 7 8 9 DE= -1.39D-03 DEPred=-1.40D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 8.4090D-02 8.7799D-01 Trust test= 9.94D-01 RLast= 2.93D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00223 0.00237 0.00280 0.00294 0.00321 Eigenvalues --- 0.00394 0.00443 0.00588 0.00719 0.00875 Eigenvalues --- 0.01041 0.01364 0.01415 0.01739 0.01815 Eigenvalues --- 0.02348 0.02460 0.02549 0.02810 0.03231 Eigenvalues --- 0.03370 0.03591 0.03655 0.03916 0.04073 Eigenvalues --- 0.04214 0.04291 0.04567 0.04607 0.04725 Eigenvalues --- 0.04757 0.04786 0.04969 0.05106 0.05142 Eigenvalues --- 0.05185 0.05267 0.05285 0.05357 0.05493 Eigenvalues --- 0.05553 0.05602 0.05643 0.05698 0.05813 Eigenvalues --- 0.05952 0.06068 0.06141 0.06314 0.06432 Eigenvalues --- 0.06516 0.07065 0.07495 0.07626 0.07824 Eigenvalues --- 0.07992 0.08163 0.08197 0.08302 0.08492 Eigenvalues --- 0.08830 0.09383 0.09620 0.09889 0.09935 Eigenvalues --- 0.09967 0.10502 0.10588 0.10875 0.10933 Eigenvalues --- 0.10980 0.11326 0.11442 0.12178 0.12453 Eigenvalues --- 0.12545 0.14529 0.15328 0.15848 0.15881 Eigenvalues --- 0.15924 0.15985 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16180 0.17430 0.18284 Eigenvalues --- 0.19175 0.19837 0.20324 0.20479 0.21227 Eigenvalues --- 0.21505 0.21793 0.21957 0.23491 0.24297 Eigenvalues --- 0.24436 0.24747 0.25362 0.25404 0.25535 Eigenvalues --- 0.25869 0.26647 0.26986 0.27424 0.27447 Eigenvalues --- 0.27613 0.27801 0.28378 0.28767 0.28938 Eigenvalues --- 0.29096 0.29905 0.30115 0.31852 0.32355 Eigenvalues --- 0.33382 0.33517 0.33652 0.33673 0.33794 Eigenvalues --- 0.33894 0.33901 0.33962 0.33970 0.34027 Eigenvalues --- 0.34045 0.34048 0.34062 0.34079 0.34091 Eigenvalues --- 0.34145 0.34167 0.34183 0.34207 0.34233 Eigenvalues --- 0.34339 0.34344 0.34416 0.34446 0.34515 Eigenvalues --- 0.34781 0.34922 0.35193 0.35497 0.36496 Eigenvalues --- 0.40202 0.53924 0.85533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.22608842D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36588 0.10757 0.13357 0.39299 Iteration 1 RMS(Cart)= 0.02442494 RMS(Int)= 0.00010748 Iteration 2 RMS(Cart)= 0.00021996 RMS(Int)= 0.00002544 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87076 0.00000 0.00141 -0.00233 -0.00092 2.86985 R2 2.93772 0.00093 0.00180 0.00015 0.00196 2.93969 R3 2.05567 0.00024 0.00034 0.00043 0.00077 2.05644 R4 2.07190 0.00003 -0.00001 0.00011 0.00010 2.07200 R5 2.53197 -0.00082 -0.00081 -0.00010 -0.00088 2.53108 R6 2.88418 -0.00004 -0.00048 0.00063 0.00014 2.88432 R7 2.05100 -0.00005 -0.00050 0.00070 0.00020 2.05120 R8 2.83636 0.00013 0.00113 -0.00085 0.00028 2.83665 R9 2.95474 -0.00022 0.00092 -0.00224 -0.00132 2.95342 R10 2.92215 -0.00006 0.00044 -0.00099 -0.00058 2.92158 R11 2.06552 0.00013 0.00031 0.00007 0.00038 2.06590 R12 2.06894 -0.00020 -0.00079 0.00060 -0.00019 2.06875 R13 2.92582 0.00048 0.00216 -0.00136 0.00081 2.92663 R14 2.06591 0.00001 -0.00037 0.00078 0.00041 2.06632 R15 2.06483 -0.00012 0.00032 -0.00065 -0.00033 2.06450 R16 2.96733 -0.00005 -0.00050 -0.00063 -0.00111 2.96622 R17 2.07244 0.00004 -0.00017 0.00039 0.00021 2.07266 R18 2.92607 0.00013 0.00076 -0.00093 -0.00018 2.92590 R19 2.89936 -0.00054 -0.00060 -0.00049 -0.00109 2.89827 R20 2.99664 -0.00028 -0.00029 -0.00225 -0.00257 2.99407 R21 2.06006 -0.00021 -0.00033 0.00038 0.00005 2.06011 R22 2.06659 0.00013 0.00075 -0.00053 0.00022 2.06681 R23 3.02534 -0.00005 0.00203 -0.00333 -0.00135 3.02399 R24 2.99873 0.00079 0.00086 -0.00178 -0.00095 2.99778 R25 2.06621 -0.00035 -0.00121 0.00082 -0.00039 2.06582 R26 2.96615 -0.00079 -0.00070 -0.00221 -0.00290 2.96325 R27 2.31738 -0.00088 -0.00102 0.00041 -0.00062 2.31677 R28 2.90960 0.00049 0.00159 -0.00146 0.00014 2.90974 R29 2.95801 -0.00037 0.00011 -0.00136 -0.00125 2.95675 R30 2.06903 -0.00005 -0.00008 -0.00013 -0.00021 2.06882 R31 2.07056 0.00000 -0.00007 0.00020 0.00012 2.07069 R32 2.06303 -0.00009 -0.00027 0.00059 0.00032 2.06334 R33 2.07087 -0.00006 0.00000 -0.00012 -0.00011 2.07076 R34 2.07057 0.00005 0.00002 0.00012 0.00014 2.07071 R35 2.05638 0.00030 0.00031 0.00005 0.00036 2.05674 R36 2.90276 -0.00066 -0.00142 0.00023 -0.00118 2.90158 R37 3.57883 -0.00042 0.00017 -0.00221 -0.00204 3.57679 R38 3.56082 0.00018 -0.00060 0.00109 0.00050 3.56132 R39 2.92426 -0.00008 -0.00108 0.00097 -0.00009 2.92418 R40 2.06567 -0.00014 -0.00006 -0.00030 -0.00035 2.06532 R41 2.06872 -0.00017 -0.00007 0.00022 0.00015 2.06887 R42 2.92494 0.00015 0.00121 -0.00137 -0.00015 2.92479 R43 2.06595 0.00008 0.00010 0.00007 0.00018 2.06612 R44 2.06805 0.00002 0.00011 -0.00004 0.00007 2.06812 R45 2.06260 -0.00001 0.00050 0.00004 0.00054 2.06314 R46 2.06796 -0.00021 -0.00042 0.00027 -0.00015 2.06781 R47 2.05962 0.00015 -0.00008 0.00044 0.00036 2.05998 R48 2.05429 -0.00029 -0.00032 0.00055 0.00023 2.05452 R49 2.07104 0.00000 -0.00024 0.00024 0.00000 2.07105 R50 3.46150 0.00014 -0.00005 -0.00005 -0.00011 3.46139 R51 2.87431 0.00017 0.00127 -0.00109 0.00017 2.87449 R52 2.06752 0.00003 0.00017 -0.00009 0.00007 2.06760 R53 2.06558 0.00002 0.00035 -0.00037 -0.00002 2.06556 R54 3.46117 0.00016 -0.00058 0.00111 0.00053 3.46170 R55 2.06728 0.00005 0.00009 0.00007 0.00016 2.06743 R56 2.06502 -0.00001 0.00041 -0.00053 -0.00012 2.06490 A1 1.80590 -0.00003 0.00106 -0.00225 -0.00115 1.80475 A2 1.96773 -0.00016 -0.00326 0.00319 -0.00008 1.96764 A3 1.93702 -0.00004 0.00171 -0.00338 -0.00168 1.93534 A4 1.96522 0.00030 -0.00091 0.00369 0.00277 1.96799 A5 1.94017 -0.00002 0.00178 -0.00202 -0.00024 1.93992 A6 1.85035 -0.00006 -0.00030 0.00060 0.00031 1.85067 A7 2.18704 0.00042 -0.00077 0.00078 0.00005 2.18709 A8 1.86220 0.00009 0.00134 -0.00170 -0.00034 1.86186 A9 2.17758 -0.00050 -0.00013 -0.00015 -0.00032 2.17726 A10 2.06805 -0.00024 0.00081 -0.00088 -0.00008 2.06797 A11 2.17170 0.00031 -0.00366 0.00334 -0.00028 2.17142 A12 2.03607 -0.00006 0.00255 -0.00202 0.00051 2.03658 A13 2.11845 0.00012 0.00020 -0.00109 -0.00091 2.11754 A14 1.88294 0.00002 0.00132 -0.00034 0.00099 1.88393 A15 1.87177 -0.00011 -0.00199 0.00202 0.00004 1.87181 A16 1.80238 -0.00013 -0.00014 0.00052 0.00042 1.80280 A17 1.90527 0.00013 0.00155 -0.00087 0.00066 1.90593 A18 1.86924 -0.00006 -0.00104 -0.00027 -0.00132 1.86792 A19 1.82582 -0.00022 -0.00167 0.00202 0.00040 1.82621 A20 1.93991 0.00018 0.00086 0.00032 0.00116 1.94107 A21 1.96310 0.00008 0.00107 -0.00106 0.00000 1.96310 A22 1.92396 0.00009 -0.00059 0.00115 0.00055 1.92451 A23 1.95195 0.00004 0.00154 -0.00235 -0.00083 1.95112 A24 1.86066 -0.00016 -0.00115 -0.00005 -0.00119 1.85947 A25 1.96667 0.00039 -0.00174 0.00321 0.00141 1.96809 A26 1.99168 -0.00041 -0.00002 -0.00188 -0.00186 1.98982 A27 1.84301 -0.00006 0.00069 0.00040 0.00110 1.84411 A28 1.79823 0.00001 0.00076 -0.00207 -0.00129 1.79694 A29 1.93613 -0.00006 0.00001 -0.00015 -0.00013 1.93601 A30 1.93064 0.00013 0.00025 0.00050 0.00074 1.93138 A31 1.67422 0.00022 0.00115 -0.00093 0.00027 1.67449 A32 1.95688 0.00004 -0.00032 0.00163 0.00130 1.95818 A33 2.03581 -0.00024 -0.00090 -0.00003 -0.00095 2.03486 A34 1.92592 -0.00008 0.00274 -0.00456 -0.00184 1.92408 A35 1.99478 -0.00012 -0.00115 0.00127 0.00011 1.99489 A36 1.87200 0.00016 -0.00109 0.00198 0.00091 1.87291 A37 2.04631 0.00000 0.00152 -0.00142 0.00003 2.04634 A38 1.90292 0.00006 -0.00216 0.00364 0.00151 1.90443 A39 1.91861 -0.00001 0.00097 -0.00102 -0.00003 1.91857 A40 1.88407 0.00020 0.00181 -0.00160 0.00023 1.88430 A41 1.85135 -0.00018 0.00003 -0.00076 -0.00071 1.85064 A42 1.85053 -0.00008 -0.00255 0.00132 -0.00124 1.84929 A43 2.11744 -0.00012 0.00161 -0.00204 -0.00045 2.11699 A44 1.90745 0.00033 -0.00045 -0.00051 -0.00088 1.90657 A45 1.83772 -0.00046 -0.00362 0.00069 -0.00292 1.83480 A46 1.95882 -0.00018 -0.00070 0.00191 0.00115 1.95997 A47 1.80186 0.00023 0.00050 0.00002 0.00056 1.80242 A48 1.80625 0.00022 0.00272 0.00023 0.00294 1.80918 A49 2.17163 0.00064 0.00090 -0.00255 -0.00148 2.17015 A50 2.05158 0.00024 -0.00032 0.00111 0.00101 2.05259 A51 2.03784 -0.00092 -0.00162 -0.00130 -0.00269 2.03515 A52 1.97947 0.00011 0.00051 -0.00053 -0.00001 1.97945 A53 1.91761 -0.00050 0.00155 0.00007 0.00159 1.91920 A54 1.90171 0.00037 0.00097 -0.00193 -0.00095 1.90075 A55 2.01441 0.00052 0.00092 -0.00155 -0.00059 2.01382 A56 1.75221 -0.00096 -0.00346 0.00022 -0.00325 1.74896 A57 1.88689 0.00048 -0.00103 0.00398 0.00295 1.88983 A58 1.91521 -0.00010 -0.00138 0.00092 -0.00046 1.91475 A59 1.92198 0.00007 0.00053 0.00041 0.00093 1.92291 A60 1.98383 0.00019 0.00088 -0.00083 0.00005 1.98389 A61 1.88320 0.00000 0.00021 -0.00010 0.00010 1.88330 A62 1.87602 -0.00004 -0.00015 0.00010 -0.00005 1.87596 A63 1.88040 -0.00013 -0.00010 -0.00049 -0.00060 1.87981 A64 1.91437 -0.00015 -0.00112 0.00027 -0.00085 1.91353 A65 1.92273 0.00013 0.00133 -0.00085 0.00048 1.92321 A66 1.97080 -0.00025 -0.00120 0.00118 -0.00002 1.97079 A67 1.87416 0.00008 0.00028 0.00030 0.00058 1.87474 A68 1.88952 0.00014 0.00030 -0.00041 -0.00011 1.88941 A69 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-0.01690 -1.65739 D156 2.52650 -0.00003 0.00014 -0.01470 -0.01455 2.51195 D157 0.50216 0.00004 0.00263 -0.01662 -0.01398 0.48818 D158 0.59183 0.00010 -0.00545 0.01683 0.01137 0.60320 D159 -1.53743 0.00008 -0.00911 0.02142 0.01232 -1.52511 D160 2.72674 0.00025 -0.00797 0.02188 0.01391 2.74065 D161 2.71562 -0.00001 -0.00686 0.01709 0.01022 2.72584 D162 0.58636 -0.00003 -0.01052 0.02168 0.01117 0.59753 D163 -1.43266 0.00013 -0.00938 0.02214 0.01276 -1.41990 D164 -1.53994 0.00001 -0.00766 0.01692 0.00926 -1.53068 D165 2.61398 -0.00001 -0.01131 0.02151 0.01021 2.62419 D166 0.59496 0.00015 -0.01018 0.02197 0.01180 0.60676 D167 0.72346 -0.00003 -0.00402 0.01092 0.00689 0.73035 D168 2.82167 0.00004 -0.00278 0.00987 0.00709 2.82877 D169 -1.39339 -0.00001 -0.00261 0.00930 0.00668 -1.38670 D170 -0.89166 -0.00008 -0.00452 0.00577 0.00126 -0.89040 D171 -2.93645 -0.00009 -0.00810 0.00821 0.00011 -2.93634 D172 1.21611 -0.00001 -0.00520 0.00641 0.00122 1.21733 D173 -2.93661 -0.00006 -0.00755 0.00882 0.00127 -2.93534 D174 1.30178 -0.00007 -0.01113 0.01126 0.00013 1.30191 D175 -0.82884 0.00000 -0.00822 0.00945 0.00123 -0.82761 D176 1.21549 0.00003 -0.00485 0.00678 0.00193 1.21743 D177 -0.82930 0.00002 -0.00843 0.00921 0.00079 -0.82851 D178 -2.95992 0.00009 -0.00552 0.00741 0.00189 -2.95803 D179 0.62298 -0.00002 0.00963 -0.01949 -0.00983 0.61315 D180 2.71540 0.00001 0.01139 -0.02003 -0.00863 2.70677 D181 -1.49601 0.00006 0.01158 -0.02066 -0.00907 -1.50508 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.094808 0.001800 NO RMS Displacement 0.024441 0.001200 NO Predicted change in Energy=-1.090585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.494277 -1.609109 1.006504 2 6 0 1.992090 -1.263858 -0.386085 3 6 0 1.217630 -0.904684 -1.418157 4 6 0 2.693141 1.441929 0.592137 5 6 0 2.402233 -0.754129 1.936325 6 6 0 3.302930 0.053171 0.969111 7 6 0 3.473229 -0.921532 -0.249404 8 1 0 1.696198 -0.553270 -2.326827 9 6 0 -0.278377 -0.796453 -1.358862 10 6 0 -0.886451 0.563780 -0.820055 11 6 0 1.534565 1.561831 -0.424496 12 6 0 0.017355 1.624360 -0.033273 13 8 0 1.818432 1.877211 -1.574706 14 6 0 4.321890 -2.149623 0.161514 15 6 0 4.147583 -0.289785 -1.473485 16 6 0 -2.253145 0.265337 -0.071986 17 6 0 -2.757382 1.478470 0.722783 18 6 0 -1.744416 1.923287 1.804683 19 6 0 -0.278730 1.550223 1.475943 20 1 0 -1.195764 1.111847 -1.713921 21 6 0 -0.338817 3.063593 -0.533137 22 16 0 -2.196387 -1.188999 1.138059 23 6 0 -3.790220 -1.950176 0.652898 24 6 0 -3.883888 -1.895936 -0.864358 25 16 0 -3.540118 -0.171375 -1.377583 26 1 0 0.435561 -1.395548 1.139677 27 1 0 1.615353 -2.679553 1.210705 28 1 0 3.485297 2.046823 0.142980 29 1 0 2.404704 1.934172 1.526452 30 1 0 3.014341 -1.388160 2.583597 31 1 0 1.826806 -0.100173 2.595679 32 1 0 4.274533 0.271404 1.428826 33 1 0 -0.670873 -1.606909 -0.744402 34 1 0 -0.702514 -0.942830 -2.356299 35 1 0 4.397685 -2.844582 -0.680990 36 1 0 5.336316 -1.834913 0.430936 37 1 0 3.910317 -2.703529 1.007672 38 1 0 5.181654 -0.023261 -1.227655 39 1 0 4.181792 -1.008834 -2.299632 40 1 0 3.638262 0.606500 -1.822529 41 1 0 -3.718656 1.232592 1.181007 42 1 0 -2.961546 2.290310 0.017219 43 1 0 -2.010901 1.461192 2.759073 44 1 0 -1.832441 3.004934 1.946141 45 1 0 -0.072815 0.542742 1.842736 46 1 0 0.384720 2.221205 2.029991 47 1 0 -0.125976 3.150566 -1.598710 48 1 0 -1.381590 3.322909 -0.367618 49 1 0 0.272281 3.803686 -0.004054 50 1 0 -3.777614 -2.980205 1.021671 51 1 0 -4.622029 -1.414528 1.117581 52 1 0 -4.891567 -2.142213 -1.211994 53 1 0 -3.167885 -2.578243 -1.328887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4123934 0.1748223 0.1585477 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2558.6141607253 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2558.5324826884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002878 0.001003 -0.000523 Ang= -0.35 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2919 1289. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1290 454. Error on total polarization charges = 0.01125 SCF Done: E(RB3LYP) = -1651.86474207 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-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 0.000165592 -0.000237179 -0.000084139 2 6 -0.000246080 -0.000065695 0.000212793 3 6 -0.000175142 0.000241050 0.000244085 4 6 -0.000201074 0.000191896 0.000180114 5 6 -0.000223685 0.000169700 -0.000545025 6 6 0.000143420 0.000081916 -0.000109886 7 6 0.000321124 0.000150894 0.000085811 8 1 -0.000289923 -0.000055278 -0.000006207 9 6 0.000205851 -0.000055321 0.000367485 10 6 -0.000137714 -0.000335710 -0.000053574 11 6 0.001045314 0.000256689 -0.000794499 12 6 0.000269992 0.000038611 0.000238933 13 8 -0.000203001 0.000390284 0.000244523 14 6 -0.000137160 -0.000005605 0.000189110 15 6 -0.000162149 -0.000062783 0.000121553 16 6 -0.000155074 -0.000042874 -0.000580103 17 6 0.000328521 0.000279627 0.000158324 18 6 -0.000224696 0.000204740 -0.000059104 19 6 -0.000081717 -0.000234460 -0.000005456 20 1 -0.000219902 -0.000131419 -0.000098574 21 6 -0.000134783 -0.000164852 -0.000200665 22 16 0.000249491 -0.000314064 0.000024613 23 6 0.000037450 0.000025405 -0.000165447 24 6 0.000041605 -0.000072012 0.000061181 25 16 0.000241970 -0.000060366 0.000070234 26 1 -0.000049649 0.000290340 0.000105539 27 1 -0.000054628 -0.000032795 -0.000024214 28 1 -0.000007574 -0.000005155 0.000002441 29 1 -0.000004215 0.000067689 0.000204044 30 1 0.000108664 -0.000136982 -0.000136762 31 1 -0.000021071 -0.000019861 -0.000129963 32 1 -0.000061177 -0.000027089 0.000043028 33 1 0.000042923 0.000042779 0.000127058 34 1 -0.000128730 0.000146635 0.000107138 35 1 -0.000020209 0.000037414 0.000049128 36 1 0.000025955 -0.000074782 -0.000006095 37 1 0.000144468 0.000153776 0.000186626 38 1 -0.000011816 0.000005411 -0.000018156 39 1 -0.000010333 0.000011366 0.000024413 40 1 0.000000485 -0.000059696 -0.000110183 41 1 -0.000066997 -0.000086528 0.000146443 42 1 0.000241614 0.000102253 0.000127773 43 1 0.000028355 0.000024472 -0.000091312 44 1 0.000009251 -0.000004312 0.000047217 45 1 -0.000068244 0.000191665 0.000076506 46 1 -0.000015139 -0.000191252 0.000033579 47 1 -0.000136873 -0.000022973 -0.000121604 48 1 -0.000327212 -0.000399131 -0.000169879 49 1 0.000065238 -0.000080698 0.000050206 50 1 -0.000006989 -0.000064996 -0.000042256 51 1 -0.000012878 -0.000075257 -0.000001905 52 1 -0.000067046 0.000020315 0.000009928 53 1 -0.000054406 -0.000005805 0.000015184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045314 RMS 0.000191348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932213 RMS 0.000202912 Search for a local minimum. Step number 10 out of a maximum of 318 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 3 2 5 4 6 7 8 9 10 DE= -1.11D-05 DEPred=-1.09D-04 R= 1.01D-01 Trust test= 1.01D-01 RLast= 1.34D-01 DXMaxT set to 8.41D-02 ITU= 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00201 0.00237 0.00246 0.00292 0.00379 Eigenvalues --- 0.00402 0.00523 0.00591 0.00806 0.00882 Eigenvalues --- 0.01131 0.01406 0.01652 0.01755 0.01826 Eigenvalues --- 0.02407 0.02454 0.02576 0.02836 0.03212 Eigenvalues --- 0.03365 0.03592 0.03648 0.04032 0.04196 Eigenvalues --- 0.04259 0.04286 0.04591 0.04620 0.04761 Eigenvalues --- 0.04769 0.04847 0.05001 0.05139 0.05152 Eigenvalues --- 0.05181 0.05245 0.05291 0.05370 0.05520 Eigenvalues --- 0.05589 0.05607 0.05689 0.05812 0.05866 Eigenvalues --- 0.05947 0.06087 0.06230 0.06328 0.06495 Eigenvalues --- 0.06529 0.07067 0.07511 0.07725 0.07846 Eigenvalues --- 0.08043 0.08168 0.08211 0.08318 0.08498 Eigenvalues --- 0.08806 0.09414 0.09622 0.09837 0.09941 Eigenvalues --- 0.10005 0.10419 0.10576 0.10862 0.10931 Eigenvalues --- 0.10988 0.11311 0.11429 0.12392 0.12459 Eigenvalues --- 0.12775 0.14321 0.15360 0.15851 0.15917 Eigenvalues --- 0.15933 0.15982 0.15994 0.16000 0.16003 Eigenvalues --- 0.16009 0.16130 0.16316 0.17353 0.18543 Eigenvalues --- 0.19110 0.20256 0.20411 0.20516 0.21306 Eigenvalues --- 0.21680 0.21909 0.21985 0.23807 0.24353 Eigenvalues --- 0.24464 0.24939 0.25312 0.25387 0.25426 Eigenvalues --- 0.26217 0.26668 0.27109 0.27475 0.27545 Eigenvalues --- 0.27609 0.27876 0.28419 0.28920 0.29059 Eigenvalues --- 0.29413 0.29873 0.30195 0.31820 0.32267 Eigenvalues --- 0.33390 0.33540 0.33627 0.33680 0.33850 Eigenvalues --- 0.33893 0.33903 0.33952 0.33970 0.34028 Eigenvalues --- 0.34040 0.34049 0.34062 0.34083 0.34092 Eigenvalues --- 0.34138 0.34182 0.34193 0.34232 0.34258 Eigenvalues --- 0.34340 0.34344 0.34400 0.34454 0.34621 Eigenvalues --- 0.34797 0.35027 0.35142 0.35615 0.36406 Eigenvalues --- 0.40396 0.54243 0.85385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.46489639D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43063 0.35098 0.02954 0.04294 0.14591 Iteration 1 RMS(Cart)= 0.01795533 RMS(Int)= 0.00011044 Iteration 2 RMS(Cart)= 0.00018651 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86985 0.00023 0.00101 -0.00116 -0.00015 2.86970 R2 2.93969 0.00037 -0.00035 0.00168 0.00134 2.94103 R3 2.05644 -0.00031 -0.00028 0.00029 0.00001 2.05645 R4 2.07200 0.00004 -0.00006 0.00018 0.00012 2.07212 R5 2.53108 0.00021 0.00018 -0.00065 -0.00047 2.53061 R6 2.88432 0.00016 -0.00027 0.00066 0.00038 2.88470 R7 2.05120 -0.00022 -0.00029 0.00008 -0.00021 2.05099 R8 2.83665 0.00032 0.00032 -0.00028 0.00004 2.83669 R9 2.95342 0.00009 0.00109 -0.00125 -0.00017 2.95325 R10 2.92158 0.00010 0.00047 0.00002 0.00050 2.92207 R11 2.06590 -0.00001 -0.00007 0.00008 0.00001 2.06591 R12 2.06875 -0.00021 -0.00020 -0.00010 -0.00030 2.06844 R13 2.92663 0.00032 0.00039 0.00010 0.00049 2.92713 R14 2.06632 -0.00015 -0.00034 0.00030 -0.00004 2.06628 R15 2.06450 0.00012 0.00030 -0.00038 -0.00008 2.06442 R16 2.96622 0.00054 0.00034 0.00079 0.00113 2.96735 R17 2.07266 -0.00004 -0.00018 0.00021 0.00004 2.07269 R18 2.92590 0.00015 0.00036 -0.00034 0.00002 2.92592 R19 2.89827 -0.00014 0.00037 -0.00106 -0.00070 2.89758 R20 2.99407 0.00079 0.00118 -0.00069 0.00050 2.99456 R21 2.06011 -0.00008 -0.00015 -0.00005 -0.00019 2.05991 R22 2.06681 -0.00003 0.00018 -0.00030 -0.00012 2.06669 R23 3.02399 0.00050 0.00138 -0.00112 0.00026 3.02425 R24 2.99778 0.00017 0.00079 -0.00013 0.00066 2.99844 R25 2.06582 -0.00016 -0.00025 -0.00014 -0.00039 2.06542 R26 2.96325 0.00090 0.00126 -0.00067 0.00059 2.96385 R27 2.31677 0.00005 -0.00006 -0.00024 -0.00031 2.31646 R28 2.90974 -0.00003 0.00046 -0.00064 -0.00019 2.90956 R29 2.95675 -0.00021 0.00070 -0.00192 -0.00122 2.95553 R30 2.06882 0.00005 0.00008 -0.00011 -0.00003 2.06879 R31 2.07069 -0.00006 -0.00009 0.00005 -0.00004 2.07064 R32 2.06334 -0.00025 -0.00025 0.00002 -0.00023 2.06312 R33 2.07076 0.00001 0.00006 -0.00012 -0.00006 2.07070 R34 2.07071 0.00002 -0.00007 0.00017 0.00010 2.07082 R35 2.05674 0.00006 -0.00009 0.00026 0.00017 2.05691 R36 2.90158 -0.00040 0.00014 -0.00120 -0.00107 2.90051 R37 3.57679 -0.00028 0.00116 -0.00294 -0.00179 3.57500 R38 3.56132 0.00015 -0.00053 0.00180 0.00126 3.56258 R39 2.92418 -0.00001 -0.00036 0.00081 0.00045 2.92463 R40 2.06532 0.00004 0.00017 -0.00038 -0.00021 2.06511 R41 2.06887 0.00021 -0.00008 0.00026 0.00018 2.06906 R42 2.92479 -0.00018 0.00049 -0.00084 -0.00034 2.92445 R43 2.06612 0.00004 -0.00005 0.00014 0.00009 2.06621 R44 2.06812 -0.00002 0.00001 -0.00007 -0.00006 2.06806 R45 2.06314 0.00013 -0.00009 0.00038 0.00029 2.06343 R46 2.06781 -0.00016 -0.00007 -0.00026 -0.00033 2.06747 R47 2.05998 -0.00018 -0.00022 0.00009 -0.00012 2.05986 R48 2.05452 0.00042 -0.00020 0.00065 0.00045 2.05497 R49 2.07105 -0.00005 -0.00010 0.00005 -0.00005 2.07100 R50 3.46139 0.00005 0.00002 0.00018 0.00020 3.46158 R51 2.87449 0.00009 0.00039 -0.00019 0.00021 2.87469 R52 2.06760 0.00000 0.00003 -0.00002 0.00000 2.06760 R53 2.06556 0.00005 0.00015 -0.00019 -0.00004 2.06552 R54 3.46170 0.00006 -0.00055 0.00185 0.00130 3.46300 R55 2.06743 -0.00001 -0.00005 0.00009 0.00005 2.06748 R56 2.06490 0.00003 0.00023 -0.00035 -0.00013 2.06477 A1 1.80475 0.00019 0.00099 -0.00037 0.00062 1.80538 A2 1.96764 -0.00004 -0.00119 0.00130 0.00010 1.96775 A3 1.93534 -0.00005 0.00154 -0.00283 -0.00129 1.93405 A4 1.96799 -0.00009 -0.00183 0.00366 0.00183 1.96982 A5 1.93992 -0.00002 0.00082 -0.00163 -0.00080 1.93912 A6 1.85067 0.00000 -0.00025 -0.00025 -0.00050 1.85017 A7 2.18709 0.00035 -0.00028 0.00115 0.00089 2.18797 A8 1.86186 0.00003 0.00060 0.00025 0.00086 1.86271 A9 2.17726 -0.00040 0.00025 -0.00277 -0.00254 2.17472 A10 2.06797 -0.00035 0.00036 -0.00172 -0.00136 2.06661 A11 2.17142 0.00065 -0.00125 0.00340 0.00217 2.17359 A12 2.03658 -0.00029 0.00070 -0.00157 -0.00087 2.03571 A13 2.11754 0.00029 0.00065 0.00085 0.00151 2.11905 A14 1.88393 -0.00011 0.00000 0.00033 0.00033 1.88426 A15 1.87181 -0.00009 -0.00082 -0.00017 -0.00099 1.87082 A16 1.80280 -0.00014 -0.00025 0.00020 -0.00004 1.80276 A17 1.90593 -0.00002 0.00020 -0.00074 -0.00055 1.90538 A18 1.86792 0.00003 0.00024 -0.00062 -0.00038 1.86754 A19 1.82621 -0.00021 -0.00087 0.00111 0.00026 1.82647 A20 1.94107 0.00003 -0.00028 0.00110 0.00081 1.94188 A21 1.96310 0.00012 0.00041 -0.00043 -0.00002 1.96307 A22 1.92451 0.00011 -0.00051 0.00115 0.00063 1.92514 A23 1.95112 0.00005 0.00104 -0.00179 -0.00076 1.95036 A24 1.85947 -0.00009 0.00019 -0.00105 -0.00085 1.85861 A25 1.96809 -0.00006 -0.00144 0.00208 0.00062 1.96871 A26 1.98982 -0.00002 0.00121 -0.00149 -0.00027 1.98955 A27 1.84411 -0.00003 -0.00030 -0.00029 -0.00059 1.84352 A28 1.79694 0.00014 0.00082 0.00046 0.00129 1.79823 A29 1.93601 -0.00002 0.00003 -0.00044 -0.00041 1.93560 A30 1.93138 -0.00002 -0.00033 -0.00033 -0.00066 1.93072 A31 1.67449 -0.00004 0.00026 0.00108 0.00135 1.67584 A32 1.95818 0.00008 -0.00092 0.00233 0.00141 1.95959 A33 2.03486 -0.00002 0.00031 -0.00212 -0.00182 2.03304 A34 1.92408 0.00015 0.00190 -0.00192 -0.00003 1.92405 A35 1.99489 0.00007 -0.00039 0.00031 -0.00009 1.99481 A36 1.87291 -0.00020 -0.00090 0.00033 -0.00057 1.87234 A37 2.04634 0.00030 0.00050 -0.00061 -0.00010 2.04625 A38 1.90443 -0.00013 -0.00159 0.00290 0.00131 1.90574 A39 1.91857 -0.00025 0.00038 -0.00119 -0.00081 1.91776 A40 1.88430 -0.00012 0.00063 -0.00129 -0.00066 1.88364 A41 1.85064 0.00018 0.00040 -0.00005 0.00035 1.85099 A42 1.84929 -0.00002 -0.00035 0.00022 -0.00013 1.84917 A43 2.11699 -0.00017 0.00080 0.00024 0.00106 2.11805 A44 1.90657 0.00060 0.00049 0.00160 0.00207 1.90864 A45 1.83480 0.00009 0.00014 -0.00084 -0.00069 1.83410 A46 1.95997 -0.00025 -0.00088 -0.00063 -0.00149 1.95849 A47 1.80242 0.00008 -0.00019 0.00032 0.00013 1.80254 A48 1.80918 -0.00043 -0.00059 -0.00112 -0.00171 1.80747 A49 2.17015 0.00085 0.00120 0.00072 0.00196 2.17211 A50 2.05259 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D155 -1.65739 0.00027 0.00940 -0.00327 0.00613 -1.65126 D156 2.51195 0.00001 0.00831 -0.00359 0.00472 2.51666 D157 0.48818 0.00003 0.00895 -0.00495 0.00400 0.49218 D158 0.60320 -0.00012 -0.00870 0.00609 -0.00261 0.60059 D159 -1.52511 -0.00019 -0.01059 0.00895 -0.00164 -1.52675 D160 2.74065 -0.00026 -0.01107 0.00859 -0.00247 2.73818 D161 2.72584 0.00012 -0.00849 0.00789 -0.00060 2.72524 D162 0.59753 0.00005 -0.01037 0.01075 0.00037 0.59790 D163 -1.41990 -0.00002 -0.01085 0.01039 -0.00046 -1.42036 D164 -1.53068 0.00009 -0.00830 0.00818 -0.00012 -1.53080 D165 2.62419 0.00002 -0.01019 0.01104 0.00085 2.62504 D166 0.60676 -0.00005 -0.01066 0.01068 0.00002 0.60678 D167 0.73035 0.00008 -0.00542 0.01760 0.01217 0.74253 D168 2.82877 0.00005 -0.00503 0.01691 0.01187 2.84064 D169 -1.38670 0.00006 -0.00476 0.01675 0.01199 -1.37472 D170 -0.89040 -0.00005 -0.00242 0.00357 0.00115 -0.88925 D171 -2.93634 -0.00004 -0.00323 0.00442 0.00120 -2.93514 D172 1.21733 -0.00001 -0.00267 0.00413 0.00146 1.21879 D173 -2.93534 -0.00005 -0.00364 0.00582 0.00218 -2.93316 D174 1.30191 -0.00003 -0.00445 0.00667 0.00223 1.30414 D175 -0.82761 0.00000 -0.00389 0.00638 0.00249 -0.82512 D176 1.21743 0.00000 -0.00291 0.00467 0.00176 1.21919 D177 -0.82851 0.00002 -0.00372 0.00553 0.00181 -0.82670 D178 -2.95803 0.00005 -0.00317 0.00524 0.00207 -2.95596 D179 0.61315 0.00009 0.00915 -0.02335 -0.01419 0.59895 D180 2.70677 0.00001 0.00921 -0.02310 -0.01388 2.69288 D181 -1.50508 0.00007 0.00950 -0.02345 -0.01394 -1.51903 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.102579 0.001800 NO RMS Displacement 0.017967 0.001200 NO Predicted change in Energy=-6.288694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.507369 -1.611308 1.011974 2 6 0 2.000566 -1.269568 -0.383036 3 6 0 1.223608 -0.915240 -1.414582 4 6 0 2.701938 1.444961 0.588138 5 6 0 2.414056 -0.749101 1.937535 6 6 0 3.311963 0.056656 0.966029 7 6 0 3.480651 -0.919579 -0.252253 8 1 0 1.701088 -0.566982 -2.324905 9 6 0 -0.272403 -0.806732 -1.355345 10 6 0 -0.880231 0.554724 -0.818583 11 6 0 1.538487 1.565673 -0.423217 12 6 0 0.021343 1.615042 -0.028611 13 8 0 1.816605 1.879647 -1.575042 14 6 0 4.338988 -2.141937 0.155696 15 6 0 4.144740 -0.286432 -1.480754 16 6 0 -2.251411 0.261846 -0.075798 17 6 0 -2.749662 1.475203 0.721311 18 6 0 -1.737988 1.906196 1.810336 19 6 0 -0.273551 1.530250 1.480175 20 1 0 -1.185601 1.102431 -1.713770 21 6 0 -0.346202 3.053634 -0.519992 22 16 0 -2.210203 -1.194384 1.131115 23 6 0 -3.825518 -1.918380 0.659900 24 6 0 -3.924876 -1.873378 -0.857405 25 16 0 -3.537618 -0.162373 -1.387220 26 1 0 0.447539 -1.403909 1.146066 27 1 0 1.634833 -2.680488 1.219241 28 1 0 3.492715 2.048490 0.134723 29 1 0 2.418384 1.938941 1.522842 30 1 0 3.027896 -1.377658 2.588457 31 1 0 1.837328 -0.093259 2.593802 32 1 0 4.284677 0.275872 1.422967 33 1 0 -0.666249 -1.615672 -0.739936 34 1 0 -0.695772 -0.954499 -2.352833 35 1 0 4.412781 -2.838511 -0.685630 36 1 0 5.353519 -1.820734 0.416835 37 1 0 3.937240 -2.696153 1.006208 38 1 0 5.178558 -0.014021 -1.240519 39 1 0 4.178340 -1.006578 -2.306042 40 1 0 3.628514 0.606730 -1.827935 41 1 0 -3.714434 1.233109 1.173900 42 1 0 -2.945172 2.291777 0.018614 43 1 0 -2.007979 1.438008 2.760814 44 1 0 -1.821835 2.987092 1.959586 45 1 0 -0.070873 0.518960 1.838655 46 1 0 0.391167 2.194933 2.039921 47 1 0 -0.137206 3.146502 -1.585761 48 1 0 -1.390957 3.303308 -0.350627 49 1 0 0.260556 3.795923 0.010953 50 1 0 -3.836460 -2.945459 1.036869 51 1 0 -4.641485 -1.358602 1.124178 52 1 0 -4.940396 -2.095229 -1.198691 53 1 0 -3.229591 -2.578559 -1.319076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4141041 0.1738991 0.1580970 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2557.4061895872 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2557.3245560995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000571 -0.000248 0.000568 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2916 1286. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1257 463. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86479703 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0067 D1PCM: C-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 -0.000100176 0.000106345 0.000093475 2 6 0.000073514 0.000119473 -0.000330685 3 6 0.000157532 0.000051228 0.000181675 4 6 0.000163750 -0.000090785 -0.000085266 5 6 -0.000107648 -0.000123803 -0.000290095 6 6 0.000138417 -0.000071839 0.000305157 7 6 -0.000051255 0.000210383 -0.000052225 8 1 -0.000084545 -0.000092610 -0.000005810 9 6 -0.000045751 -0.000043934 -0.000021168 10 6 -0.000022967 -0.000354235 0.000262137 11 6 -0.000407390 -0.000120933 0.000232981 12 6 0.000229256 -0.000001907 -0.000093963 13 8 -0.000040564 0.000310439 0.000020496 14 6 -0.000110236 -0.000059494 0.000144899 15 6 0.000032344 0.000059338 0.000106622 16 6 -0.000146373 0.000154470 -0.000515296 17 6 -0.000071437 0.000007822 -0.000203545 18 6 -0.000031187 0.000043288 -0.000023919 19 6 -0.000097243 -0.000070410 -0.000107777 20 1 0.000009959 -0.000023868 0.000021183 21 6 0.000332418 -0.000163642 -0.000268225 22 16 0.000062187 -0.000025709 0.000482289 23 6 0.000066998 0.000202281 -0.000105072 24 6 0.000095825 -0.000110161 -0.000002983 25 16 0.000166276 0.000137124 0.000244976 26 1 0.000007120 0.000149210 -0.000053999 27 1 -0.000051495 0.000009632 -0.000072386 28 1 -0.000022581 0.000006220 0.000021313 29 1 0.000047862 0.000007069 -0.000000069 30 1 0.000048441 -0.000122719 0.000067439 31 1 -0.000028482 -0.000061604 -0.000099828 32 1 -0.000026679 -0.000062081 0.000043302 33 1 -0.000088453 0.000032470 0.000153290 34 1 -0.000154230 0.000035638 0.000037635 35 1 -0.000038851 0.000021938 0.000056800 36 1 0.000018016 -0.000066161 -0.000021223 37 1 0.000044211 0.000003905 0.000024853 38 1 0.000048495 0.000024119 0.000031009 39 1 0.000003125 0.000041821 -0.000016810 40 1 -0.000036384 0.000094387 0.000018373 41 1 -0.000035082 -0.000195159 -0.000055862 42 1 -0.000216873 -0.000104727 -0.000039057 43 1 0.000051816 -0.000097073 0.000047552 44 1 0.000017840 0.000020073 -0.000037166 45 1 0.000091776 0.000069902 -0.000089551 46 1 0.000038570 -0.000021691 0.000042584 47 1 0.000000427 0.000055696 -0.000098951 48 1 0.000083595 0.000276857 0.000057156 49 1 0.000098430 -0.000067234 0.000040323 50 1 0.000022122 -0.000138215 -0.000042696 51 1 -0.000004571 -0.000068521 -0.000083995 52 1 -0.000121225 0.000041304 -0.000003643 53 1 -0.000008643 0.000066085 0.000083743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515296 RMS 0.000130527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502412 RMS 0.000096630 Search for a local minimum. Step number 11 out of a maximum of 318 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 3 2 5 4 6 7 8 9 10 11 DE= -5.50D-05 DEPred=-6.29D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 1.4142D-01 2.7579D-01 Trust test= 8.74D-01 RLast= 9.19D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00126 0.00234 0.00238 0.00292 0.00379 Eigenvalues --- 0.00400 0.00530 0.00630 0.00876 0.00915 Eigenvalues --- 0.01122 0.01406 0.01715 0.01809 0.01928 Eigenvalues --- 0.02453 0.02512 0.02593 0.02893 0.03318 Eigenvalues --- 0.03364 0.03644 0.03660 0.04082 0.04203 Eigenvalues --- 0.04284 0.04340 0.04585 0.04619 0.04763 Eigenvalues --- 0.04780 0.04898 0.05005 0.05127 0.05154 Eigenvalues --- 0.05178 0.05280 0.05292 0.05383 0.05528 Eigenvalues --- 0.05598 0.05611 0.05707 0.05812 0.05870 Eigenvalues --- 0.05953 0.06044 0.06300 0.06360 0.06481 Eigenvalues --- 0.06552 0.07080 0.07519 0.07770 0.07988 Eigenvalues --- 0.08073 0.08173 0.08223 0.08317 0.08484 Eigenvalues --- 0.08817 0.09420 0.09783 0.09885 0.09995 Eigenvalues --- 0.10093 0.10567 0.10632 0.10923 0.10983 Eigenvalues --- 0.11079 0.11333 0.11494 0.12428 0.12485 Eigenvalues --- 0.12741 0.14760 0.15376 0.15869 0.15918 Eigenvalues --- 0.15940 0.15979 0.15998 0.16000 0.16003 Eigenvalues --- 0.16074 0.16210 0.16481 0.17419 0.18440 Eigenvalues --- 0.19201 0.20275 0.20374 0.20553 0.21323 Eigenvalues --- 0.21705 0.21806 0.21998 0.23903 0.24341 Eigenvalues --- 0.24444 0.25007 0.25376 0.25411 0.25877 Eigenvalues --- 0.26414 0.26878 0.27090 0.27413 0.27596 Eigenvalues --- 0.27878 0.28008 0.28581 0.28920 0.29103 Eigenvalues --- 0.29448 0.29973 0.30346 0.31961 0.32297 Eigenvalues --- 0.33389 0.33485 0.33542 0.33664 0.33733 Eigenvalues --- 0.33899 0.33904 0.33958 0.33983 0.34031 Eigenvalues --- 0.34045 0.34062 0.34073 0.34083 0.34105 Eigenvalues --- 0.34128 0.34181 0.34209 0.34230 0.34323 Eigenvalues --- 0.34342 0.34352 0.34439 0.34500 0.34627 Eigenvalues --- 0.34874 0.34980 0.35368 0.35709 0.36522 Eigenvalues --- 0.40138 0.54333 0.85285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.22113042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78686 0.10489 0.10334 -0.00113 0.00604 Iteration 1 RMS(Cart)= 0.01750217 RMS(Int)= 0.00018064 Iteration 2 RMS(Cart)= 0.00028188 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86970 0.00013 0.00015 -0.00037 -0.00022 2.86948 R2 2.94103 -0.00015 -0.00049 0.00156 0.00107 2.94210 R3 2.05645 -0.00012 -0.00009 -0.00008 -0.00017 2.05628 R4 2.07212 0.00003 -0.00004 0.00022 0.00019 2.07231 R5 2.53061 0.00024 0.00019 -0.00015 0.00004 2.53065 R6 2.88470 0.00004 -0.00010 0.00050 0.00040 2.88509 R7 2.05099 -0.00009 0.00002 -0.00024 -0.00022 2.05077 R8 2.83669 0.00011 -0.00004 0.00054 0.00050 2.83719 R9 2.95325 0.00010 0.00018 -0.00050 -0.00032 2.95294 R10 2.92207 -0.00008 -0.00003 -0.00009 -0.00012 2.92195 R11 2.06591 -0.00001 -0.00005 0.00005 0.00001 2.06592 R12 2.06844 0.00000 0.00008 -0.00025 -0.00017 2.06827 R13 2.92713 0.00021 -0.00018 0.00096 0.00078 2.92791 R14 2.06628 -0.00013 -0.00004 -0.00010 -0.00014 2.06614 R15 2.06442 0.00011 0.00006 -0.00006 0.00000 2.06442 R16 2.96735 0.00009 -0.00011 0.00094 0.00083 2.96818 R17 2.07269 -0.00007 -0.00003 -0.00003 -0.00007 2.07263 R18 2.92592 0.00005 0.00002 -0.00012 -0.00010 2.92582 R19 2.89758 0.00019 0.00027 -0.00041 -0.00014 2.89744 R20 2.99456 0.00033 0.00020 0.00088 0.00108 2.99564 R21 2.05991 0.00005 0.00003 -0.00009 -0.00006 2.05985 R22 2.06669 -0.00003 0.00000 -0.00023 -0.00023 2.06646 R23 3.02425 0.00032 0.00012 0.00043 0.00055 3.02480 R24 2.99844 0.00000 -0.00002 0.00055 0.00053 2.99898 R25 2.06542 0.00003 0.00012 -0.00030 -0.00019 2.06524 R26 2.96385 0.00030 0.00022 0.00027 0.00049 2.96434 R27 2.31646 0.00000 0.00013 -0.00044 -0.00031 2.31615 R28 2.90956 0.00026 0.00005 0.00043 0.00047 2.91003 R29 2.95553 0.00050 0.00040 -0.00029 0.00011 2.95564 R30 2.06879 0.00006 0.00003 0.00004 0.00007 2.06886 R31 2.07064 -0.00005 -0.00001 -0.00010 -0.00011 2.07054 R32 2.06312 -0.00006 0.00001 -0.00012 -0.00012 2.06300 R33 2.07070 0.00003 0.00002 -0.00003 -0.00001 2.07069 R34 2.07082 -0.00002 -0.00004 0.00010 0.00006 2.07087 R35 2.05691 -0.00008 -0.00007 0.00003 -0.00005 2.05686 R36 2.90051 0.00024 0.00034 -0.00072 -0.00038 2.90014 R37 3.57500 -0.00018 0.00062 -0.00321 -0.00263 3.57237 R38 3.56258 0.00003 -0.00032 0.00220 0.00184 3.56442 R39 2.92463 0.00011 -0.00009 0.00073 0.00064 2.92527 R40 2.06511 0.00019 0.00008 0.00009 0.00017 2.06528 R41 2.06906 -0.00018 -0.00006 -0.00016 -0.00022 2.06884 R42 2.92445 0.00018 0.00011 -0.00013 -0.00002 2.92442 R43 2.06621 -0.00006 -0.00004 -0.00001 -0.00005 2.06616 R44 2.06806 0.00003 0.00001 0.00001 0.00002 2.06807 R45 2.06343 -0.00008 -0.00012 0.00012 0.00000 2.06343 R46 2.06747 -0.00003 0.00008 -0.00038 -0.00030 2.06717 R47 2.05986 -0.00009 -0.00002 -0.00016 -0.00018 2.05968 R48 2.05497 -0.00027 -0.00013 0.00000 -0.00013 2.05484 R49 2.07100 -0.00003 0.00001 -0.00007 -0.00006 2.07093 R50 3.46158 -0.00006 -0.00002 -0.00049 -0.00049 3.46109 R51 2.87469 0.00007 -0.00005 0.00018 0.00018 2.87487 R52 2.06760 -0.00003 -0.00001 -0.00007 -0.00008 2.06752 R53 2.06552 0.00010 0.00001 0.00012 0.00013 2.06565 R54 3.46300 0.00002 -0.00033 0.00207 0.00177 3.46478 R55 2.06748 -0.00003 -0.00003 0.00003 0.00000 2.06749 R56 2.06477 0.00010 0.00004 -0.00001 0.00003 2.06481 A1 1.80538 0.00005 0.00000 -0.00031 -0.00031 1.80507 A2 1.96775 0.00002 -0.00004 0.00075 0.00072 1.96846 A3 1.93405 0.00005 0.00048 -0.00129 -0.00081 1.93324 A4 1.96982 -0.00013 -0.00070 0.00219 0.00149 1.97131 A5 1.93912 -0.00001 0.00021 -0.00112 -0.00090 1.93822 A6 1.85017 0.00002 0.00006 -0.00030 -0.00024 1.84993 A7 2.18797 -0.00005 -0.00021 0.00171 0.00151 2.18949 A8 1.86271 0.00003 -0.00013 -0.00058 -0.00072 1.86200 A9 2.17472 0.00004 0.00057 -0.00111 -0.00054 2.17418 A10 2.06661 0.00006 0.00030 -0.00109 -0.00079 2.06581 A11 2.17359 0.00001 -0.00045 0.00275 0.00230 2.17589 A12 2.03571 -0.00006 0.00015 -0.00124 -0.00109 2.03462 A13 2.11905 0.00006 -0.00022 0.00037 0.00015 2.11920 A14 1.88426 -0.00006 -0.00018 0.00020 0.00001 1.88428 A15 1.87082 0.00003 0.00020 -0.00002 0.00018 1.87100 A16 1.80276 0.00002 -0.00005 0.00002 -0.00003 1.80273 A17 1.90538 -0.00006 0.00005 -0.00018 -0.00013 1.90525 A18 1.86754 0.00000 0.00025 -0.00050 -0.00026 1.86729 A19 1.82647 -0.00008 -0.00011 -0.00031 -0.00042 1.82605 A20 1.94188 -0.00006 -0.00030 0.00057 0.00027 1.94214 A21 1.96307 0.00005 0.00001 0.00014 0.00015 1.96322 A22 1.92514 0.00003 -0.00020 0.00101 0.00081 1.92595 A23 1.95036 0.00007 0.00026 -0.00053 -0.00026 1.95009 A24 1.85861 -0.00001 0.00031 -0.00080 -0.00049 1.85813 A25 1.96871 -0.00012 -0.00028 0.00080 0.00052 1.96922 A26 1.98955 0.00010 0.00021 -0.00068 -0.00046 1.98908 A27 1.84352 0.00003 0.00000 0.00018 0.00018 1.84371 A28 1.79823 0.00009 -0.00010 0.00028 0.00017 1.79840 A29 1.93560 -0.00002 0.00012 -0.00015 -0.00003 1.93557 A30 1.93072 -0.00009 0.00006 -0.00046 -0.00040 1.93033 A31 1.67584 -0.00013 -0.00032 -0.00071 -0.00103 1.67481 A32 1.95959 -0.00003 -0.00043 0.00092 0.00049 1.96007 A33 2.03304 0.00014 0.00046 -0.00048 -0.00002 2.03303 A34 1.92405 0.00016 0.00024 -0.00029 -0.00004 1.92400 A35 1.99481 0.00003 -0.00001 0.00104 0.00103 1.99584 A36 1.87234 -0.00015 0.00002 -0.00042 -0.00040 1.87194 A37 2.04625 0.00002 0.00003 0.00010 0.00013 2.04638 A38 1.90574 -0.00008 -0.00047 0.00139 0.00092 1.90666 A39 1.91776 -0.00006 0.00020 -0.00102 -0.00083 1.91693 A40 1.88364 0.00009 0.00010 -0.00033 -0.00023 1.88340 A41 1.85099 0.00011 0.00000 0.00067 0.00067 1.85166 A42 1.84917 -0.00007 0.00017 -0.00096 -0.00079 1.84837 A43 2.11805 0.00002 -0.00016 -0.00121 -0.00138 2.11667 A44 1.90864 -0.00009 -0.00037 0.00104 0.00067 1.90930 A45 1.83410 0.00005 0.00047 -0.00067 -0.00020 1.83390 A46 1.95849 0.00000 0.00018 0.00094 0.00114 1.95962 A47 1.80254 -0.00002 -0.00007 0.00049 0.00041 1.80296 A48 1.80747 0.00006 0.00005 -0.00080 -0.00075 1.80672 A49 2.17211 0.00004 -0.00020 0.00168 0.00148 2.17359 A50 2.05314 -0.00038 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-0.00005 0.00050 -0.00467 -0.00417 -1.65543 D156 2.51666 -0.00002 0.00056 -0.00540 -0.00484 2.51182 D157 0.49218 0.00000 0.00066 -0.00524 -0.00458 0.48761 D158 0.60059 0.00002 -0.00065 0.00130 0.00066 0.60126 D159 -1.52675 0.00002 -0.00098 0.00200 0.00102 -1.52573 D160 2.73818 0.00006 -0.00097 0.00282 0.00185 2.74002 D161 2.72524 -0.00006 -0.00098 0.00265 0.00167 2.72691 D162 0.59790 -0.00005 -0.00132 0.00335 0.00202 0.59993 D163 -1.42036 -0.00001 -0.00131 0.00417 0.00285 -1.41751 D164 -1.53080 -0.00003 -0.00097 0.00229 0.00132 -1.52948 D165 2.62504 -0.00003 -0.00131 0.00298 0.00167 2.62672 D166 0.60678 0.00001 -0.00130 0.00380 0.00250 0.60928 D167 0.74253 0.00015 -0.00336 0.02607 0.02267 0.76520 D168 2.84064 0.00007 -0.00332 0.02550 0.02216 2.86280 D169 -1.37472 0.00005 -0.00329 0.02584 0.02254 -1.35218 D170 -0.88925 -0.00005 -0.00041 0.00121 0.00082 -0.88843 D171 -2.93514 -0.00009 -0.00029 0.00069 0.00041 -2.93473 D172 1.21879 -0.00005 -0.00047 0.00124 0.00077 1.21957 D173 -2.93316 -0.00004 -0.00063 0.00251 0.00190 -2.93126 D174 1.30414 -0.00008 -0.00051 0.00199 0.00149 1.30562 D175 -0.82512 -0.00004 -0.00069 0.00254 0.00185 -0.82327 D176 1.21919 0.00001 -0.00061 0.00186 0.00124 1.22043 D177 -0.82670 -0.00003 -0.00050 0.00133 0.00083 -0.82587 D178 -2.95596 0.00001 -0.00067 0.00189 0.00120 -2.95476 D179 0.59895 -0.00008 0.00415 -0.02820 -0.02406 0.57489 D180 2.69288 -0.00009 0.00395 -0.02763 -0.02369 2.66919 D181 -1.51903 -0.00006 0.00402 -0.02760 -0.02358 -1.54261 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.124539 0.001800 NO RMS Displacement 0.017483 0.001200 NO Predicted change in Energy=-2.049370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.518209 -1.617194 1.008537 2 6 0 2.008407 -1.268153 -0.385594 3 6 0 1.230739 -0.909921 -1.415281 4 6 0 2.706169 1.444203 0.589750 5 6 0 2.421636 -0.752846 1.936241 6 6 0 3.318151 0.056422 0.965709 7 6 0 3.488542 -0.917470 -0.254776 8 1 0 1.708349 -0.559176 -2.324441 9 6 0 -0.265836 -0.804049 -1.358891 10 6 0 -0.877456 0.554241 -0.816758 11 6 0 1.540019 1.564481 -0.418444 12 6 0 0.023031 1.612367 -0.022030 13 8 0 1.815998 1.881495 -1.569775 14 6 0 4.348289 -2.139459 0.151104 15 6 0 4.151864 -0.282392 -1.482604 16 6 0 -2.249529 0.256239 -0.077064 17 6 0 -2.749350 1.461258 0.731250 18 6 0 -1.736334 1.888824 1.820857 19 6 0 -0.271445 1.518396 1.486550 20 1 0 -1.183106 1.104837 -1.709954 21 6 0 -0.344936 3.053089 -0.507003 22 16 0 -2.213821 -1.212261 1.112856 23 6 0 -3.857583 -1.885952 0.667099 24 6 0 -3.972031 -1.847653 -0.849424 25 16 0 -3.533068 -0.153800 -1.396984 26 1 0 0.457108 -1.417998 1.144291 27 1 0 1.653378 -2.686278 1.211901 28 1 0 3.495315 2.048455 0.134453 29 1 0 2.424782 1.937948 1.525127 30 1 0 3.036082 -1.379891 2.587923 31 1 0 1.842386 -0.098913 2.592191 32 1 0 4.290665 0.276217 1.422710 33 1 0 -0.660745 -1.616557 -0.748941 34 1 0 -0.685863 -0.948080 -2.358202 35 1 0 4.421078 -2.836032 -0.690356 36 1 0 5.363011 -1.817404 0.410211 37 1 0 3.948950 -2.693893 1.002527 38 1 0 5.185378 -0.009256 -1.241903 39 1 0 4.186343 -1.001698 -2.308629 40 1 0 3.635071 0.610816 -1.828741 41 1 0 -3.711777 1.210935 1.184574 42 1 0 -2.951723 2.281985 0.035548 43 1 0 -2.003308 1.415723 2.769721 44 1 0 -1.822624 2.968808 1.975286 45 1 0 -0.066281 0.505328 1.838534 46 1 0 0.391652 2.180831 2.050555 47 1 0 -0.135218 3.150078 -1.572164 48 1 0 -1.390076 3.301037 -0.337921 49 1 0 0.260629 3.793923 0.027256 50 1 0 -3.897091 -2.909477 1.051623 51 1 0 -4.649637 -1.296938 1.136748 52 1 0 -4.998081 -2.037681 -1.178196 53 1 0 -3.305753 -2.579214 -1.312860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4155299 0.1730922 0.1576432 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2556.1608270663 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2556.0792686883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001865 -0.000062 0.000555 Ang= -0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2936 2186. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2841 2157. Error on total polarization charges = 0.01127 SCF Done: E(RB3LYP) = -1651.86482543 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0067 D1PCM: C-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 -0.000138594 0.000209854 0.000101726 2 6 -0.000118847 0.000143821 -0.000219725 3 6 -0.000047932 -0.000095374 0.000331923 4 6 0.000000059 -0.000111250 -0.000208026 5 6 0.000068059 -0.000346656 -0.000181577 6 6 0.000055388 0.000025914 0.000431053 7 6 -0.000118078 -0.000007726 -0.000190061 8 1 0.000000716 -0.000053262 -0.000019877 9 6 -0.000106276 0.000102964 -0.000300074 10 6 0.000006006 -0.000370388 0.000300898 11 6 -0.000254326 -0.000060291 0.000057102 12 6 -0.000074564 -0.000061615 -0.000147261 13 8 0.000250766 0.000265519 0.000293817 14 6 -0.000111901 -0.000043218 0.000137508 15 6 0.000095446 0.000092467 -0.000001006 16 6 -0.000227390 0.000281934 -0.000325565 17 6 -0.000028405 0.000275051 -0.000261352 18 6 0.000037539 -0.000062730 0.000145145 19 6 -0.000157667 -0.000096662 0.000022080 20 1 0.000163387 0.000047567 0.000047837 21 6 0.000072105 -0.000274790 -0.000225277 22 16 0.000090793 0.000301194 0.000344139 23 6 0.000043736 0.000377923 -0.000061470 24 6 0.000194208 -0.000253389 -0.000046970 25 16 0.000077568 0.000093025 0.000461067 26 1 0.000084267 -0.000000651 -0.000219987 27 1 0.000020894 -0.000039058 -0.000086986 28 1 -0.000034799 -0.000009063 0.000024203 29 1 0.000005879 -0.000039205 -0.000125460 30 1 0.000025581 -0.000077670 0.000150149 31 1 -0.000003591 -0.000090606 -0.000054803 32 1 -0.000021558 -0.000042398 0.000001683 33 1 -0.000063195 0.000088282 0.000198990 34 1 -0.000132453 -0.000014326 0.000004911 35 1 -0.000017254 0.000005105 0.000033642 36 1 0.000018035 -0.000031096 -0.000023483 37 1 0.000020633 0.000004583 0.000030478 38 1 0.000066022 0.000026493 0.000040526 39 1 0.000017265 0.000013710 -0.000054731 40 1 -0.000003349 0.000017282 0.000000921 41 1 0.000018864 -0.000239880 -0.000131342 42 1 -0.000062422 0.000021443 -0.000030920 43 1 0.000002366 -0.000095324 0.000080780 44 1 0.000044700 0.000033062 -0.000037495 45 1 0.000060539 -0.000033713 -0.000075444 46 1 0.000144533 0.000128632 0.000044451 47 1 0.000067922 0.000041365 -0.000068138 48 1 -0.000018738 0.000082585 -0.000065384 49 1 0.000032794 -0.000038807 0.000020923 50 1 0.000040228 -0.000186428 -0.000062083 51 1 0.000034204 -0.000056837 -0.000163597 52 1 -0.000168452 0.000045500 -0.000005294 53 1 0.000049291 0.000107140 0.000087438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461067 RMS 0.000143216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687364 RMS 0.000117882 Search for a local minimum. Step number 12 out of a maximum of 318 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 3 5 4 6 7 8 9 10 11 12 DE= -2.84D-05 DEPred=-2.05D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.3784D-01 3.3992D-01 Trust test= 1.39D+00 RLast= 1.13D-01 DXMaxT set to 2.38D-01 ITU= 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00014 0.00230 0.00238 0.00292 0.00370 Eigenvalues --- 0.00409 0.00550 0.00646 0.00861 0.01059 Eigenvalues --- 0.01189 0.01457 0.01715 0.01804 0.01989 Eigenvalues --- 0.02465 0.02567 0.02762 0.03046 0.03312 Eigenvalues --- 0.03390 0.03641 0.03713 0.04080 0.04203 Eigenvalues --- 0.04290 0.04379 0.04552 0.04626 0.04752 Eigenvalues --- 0.04802 0.04956 0.04998 0.05122 0.05176 Eigenvalues --- 0.05246 0.05286 0.05331 0.05384 0.05545 Eigenvalues --- 0.05591 0.05611 0.05710 0.05808 0.05903 Eigenvalues --- 0.05957 0.06086 0.06305 0.06468 0.06511 Eigenvalues --- 0.06621 0.07079 0.07521 0.07781 0.07961 Eigenvalues --- 0.08046 0.08187 0.08268 0.08331 0.08489 Eigenvalues --- 0.08823 0.09474 0.09728 0.09985 0.10009 Eigenvalues --- 0.10201 0.10572 0.10878 0.10947 0.10983 Eigenvalues --- 0.11074 0.11340 0.11584 0.12404 0.12486 Eigenvalues --- 0.12772 0.14753 0.15590 0.15876 0.15907 Eigenvalues --- 0.15944 0.15987 0.16000 0.16003 0.16021 Eigenvalues --- 0.16135 0.16168 0.16733 0.17573 0.18368 Eigenvalues --- 0.19345 0.20281 0.20341 0.20613 0.21221 Eigenvalues --- 0.21739 0.21813 0.22388 0.23936 0.24364 Eigenvalues --- 0.24598 0.25049 0.25361 0.25417 0.25934 Eigenvalues --- 0.26200 0.26794 0.27137 0.27547 0.27617 Eigenvalues --- 0.27712 0.27880 0.28845 0.28965 0.29432 Eigenvalues --- 0.29784 0.30090 0.30547 0.31930 0.32476 Eigenvalues --- 0.33393 0.33540 0.33641 0.33682 0.33889 Eigenvalues --- 0.33900 0.33958 0.33973 0.34012 0.34039 Eigenvalues --- 0.34046 0.34063 0.34072 0.34090 0.34098 Eigenvalues --- 0.34141 0.34181 0.34227 0.34280 0.34334 Eigenvalues --- 0.34342 0.34374 0.34433 0.34553 0.34819 Eigenvalues --- 0.34914 0.35095 0.35395 0.36280 0.37090 Eigenvalues --- 0.53987 0.60196 0.88416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.24717899D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.58953 -0.95710 -0.49277 -0.09755 -0.04211 Iteration 1 RMS(Cart)= 0.11258950 RMS(Int)= 0.04794434 Iteration 2 RMS(Cart)= 0.10364854 RMS(Int)= 0.01661238 Iteration 3 RMS(Cart)= 0.05201799 RMS(Int)= 0.00674961 Iteration 4 RMS(Cart)= 0.00221280 RMS(Int)= 0.00657248 Iteration 5 RMS(Cart)= 0.00002411 RMS(Int)= 0.00657247 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00657247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86948 0.00007 -0.00063 -0.00518 -0.00581 2.86366 R2 2.94210 -0.00029 0.00322 0.01069 0.01411 2.95621 R3 2.05628 0.00008 -0.00005 -0.00003 -0.00008 2.05620 R4 2.07231 -0.00005 0.00040 0.00167 0.00208 2.07438 R5 2.53065 0.00003 -0.00045 -0.00142 -0.00194 2.52871 R6 2.88509 -0.00001 0.00084 0.00440 0.00514 2.89024 R7 2.05077 -0.00002 -0.00043 -0.00133 -0.00177 2.04900 R8 2.83719 -0.00022 0.00109 0.00250 0.00368 2.84087 R9 2.95294 0.00008 -0.00077 -0.00616 -0.00690 2.94603 R10 2.92195 -0.00013 0.00002 -0.00209 -0.00205 2.91991 R11 2.06592 -0.00003 0.00015 0.00069 0.00084 2.06676 R12 2.06827 0.00013 -0.00057 -0.00094 -0.00152 2.06676 R13 2.92791 0.00011 0.00188 0.00720 0.00919 2.93710 R14 2.06614 -0.00009 -0.00013 -0.00038 -0.00051 2.06563 R15 2.06442 0.00008 -0.00012 -0.00078 -0.00090 2.06351 R16 2.96818 -0.00003 0.00157 0.00616 0.00749 2.97568 R17 2.07263 -0.00004 -0.00003 -0.00005 -0.00008 2.07255 R18 2.92582 0.00006 -0.00020 -0.00153 -0.00173 2.92408 R19 2.89744 0.00018 -0.00092 -0.00292 -0.00384 2.89360 R20 2.99564 0.00011 0.00114 0.00638 0.00758 3.00322 R21 2.05985 0.00000 -0.00021 -0.00057 -0.00079 2.05907 R22 2.06646 -0.00002 -0.00032 -0.00243 -0.00275 2.06371 R23 3.02480 0.00004 0.00046 0.00083 0.00093 3.02573 R24 2.99898 -0.00041 0.00096 -0.00097 0.00141 3.00039 R25 2.06524 0.00013 -0.00071 -0.00091 -0.00162 2.06361 R26 2.96434 0.00007 0.00037 0.00073 0.00097 2.96531 R27 2.31615 0.00039 -0.00092 -0.00212 -0.00304 2.31311 R28 2.91003 -0.00008 0.00058 0.00157 0.00062 2.91065 R29 2.95564 0.00027 -0.00096 -0.00259 -0.00355 2.95209 R30 2.06886 0.00004 0.00002 0.00041 0.00042 2.06928 R31 2.07054 -0.00002 -0.00016 -0.00073 -0.00089 2.06965 R32 2.06300 -0.00004 -0.00019 -0.00048 -0.00067 2.06233 R33 2.07069 0.00003 -0.00008 -0.00021 -0.00028 2.07040 R34 2.07087 -0.00006 0.00020 0.00061 0.00081 2.07168 R35 2.05686 -0.00001 0.00010 0.00038 0.00048 2.05734 R36 2.90014 0.00029 -0.00151 -0.00438 -0.00455 2.89559 R37 3.57237 -0.00021 -0.00575 -0.03661 -0.05351 3.51886 R38 3.56442 0.00014 0.00374 0.02155 0.01490 3.57932 R39 2.92527 -0.00024 0.00125 0.00441 0.00609 2.93136 R40 2.06528 0.00023 0.00005 0.00213 0.00218 2.06746 R41 2.06884 -0.00007 -0.00012 -0.00102 -0.00114 2.06770 R42 2.92442 -0.00011 -0.00034 -0.00441 -0.00605 2.91837 R43 2.06616 -0.00004 0.00002 -0.00010 -0.00007 2.06608 R44 2.06807 0.00005 0.00002 0.00054 0.00055 2.06863 R45 2.06343 -0.00008 0.00038 0.00056 0.00094 2.06437 R46 2.06717 0.00011 -0.00074 -0.00230 -0.00304 2.06413 R47 2.05968 -0.00002 -0.00028 -0.00080 -0.00108 2.05860 R48 2.05484 -0.00005 0.00024 0.00125 0.00150 2.05634 R49 2.07093 -0.00002 -0.00016 -0.00053 -0.00069 2.07025 R50 3.46109 -0.00010 -0.00072 -0.00777 -0.00601 3.45509 R51 2.87487 0.00016 0.00054 0.00301 0.01661 2.89149 R52 2.06752 -0.00005 -0.00009 -0.00104 -0.00113 2.06639 R53 2.06565 0.00016 0.00020 0.00186 0.00207 2.06772 R54 3.46478 -0.00006 0.00364 0.02068 0.03292 3.49769 R55 2.06749 -0.00003 0.00009 0.00024 0.00033 2.06782 R56 2.06481 0.00011 -0.00003 0.00016 0.00013 2.06494 A1 1.80507 -0.00002 -0.00043 -0.00424 -0.00534 1.79973 A2 1.96846 0.00008 0.00099 0.01066 0.01170 1.98016 A3 1.93324 0.00005 -0.00243 -0.01277 -0.01522 1.91802 A4 1.97131 -0.00014 0.00416 0.01794 0.02216 1.99346 A5 1.93822 0.00000 -0.00185 -0.01139 -0.01322 1.92500 A6 1.84993 0.00003 -0.00056 -0.00099 -0.00149 1.84845 A7 2.18949 -0.00027 0.00306 0.01393 0.01732 2.20680 A8 1.86200 0.00007 -0.00093 -0.00426 -0.00556 1.85644 A9 2.17418 0.00018 -0.00213 -0.01066 -0.01275 2.16142 A10 2.06581 0.00032 -0.00208 -0.00784 -0.01040 2.05541 A11 2.17589 -0.00056 0.00472 0.02291 0.02795 2.20384 A12 2.03462 0.00023 -0.00196 -0.01186 -0.01425 2.02038 A13 2.11920 -0.00011 0.00125 0.00175 0.00272 2.12193 A14 1.88428 0.00004 0.00060 0.00125 0.00187 1.88614 A15 1.87100 0.00003 -0.00056 0.00270 0.00227 1.87327 A16 1.80273 0.00004 0.00007 0.00116 0.00134 1.80407 A17 1.90525 0.00002 -0.00043 -0.00258 -0.00297 1.90229 A18 1.86729 0.00000 -0.00119 -0.00542 -0.00664 1.86064 A19 1.82605 0.00006 -0.00058 -0.00047 -0.00143 1.82462 A20 1.94214 -0.00014 0.00131 0.00218 0.00359 1.94574 A21 1.96322 0.00002 0.00030 0.00047 0.00083 1.96405 A22 1.92595 -0.00001 0.00178 0.00951 0.01139 1.93734 A23 1.95009 0.00002 -0.00101 -0.00532 -0.00621 1.94388 A24 1.85813 0.00006 -0.00167 -0.00585 -0.00756 1.85057 A25 1.96922 -0.00017 0.00146 0.00732 0.00895 1.97818 A26 1.98908 0.00015 -0.00078 -0.00535 -0.00628 1.98280 A27 1.84371 -0.00002 0.00029 0.00208 0.00232 1.84602 A28 1.79840 0.00003 0.00033 0.00242 0.00260 1.80100 A29 1.93557 0.00004 -0.00043 -0.00284 -0.00320 1.93237 A30 1.93033 -0.00004 -0.00094 -0.00400 -0.00487 1.92546 A31 1.67481 -0.00006 -0.00077 -0.00627 -0.00718 1.66764 A32 1.96007 -0.00010 0.00167 0.00753 0.00914 1.96921 A33 2.03303 0.00014 -0.00106 -0.00319 -0.00408 2.02895 A34 1.92400 0.00016 -0.00078 -0.00360 -0.00425 1.91976 A35 1.99584 -0.00009 0.00187 0.00708 0.00895 2.00478 A36 1.87194 -0.00004 -0.00081 -0.00155 -0.00241 1.86952 A37 2.04638 -0.00004 0.00004 0.00017 0.00061 2.04700 A38 1.90666 -0.00017 0.00265 0.01241 0.01513 1.92179 A39 1.91693 0.00006 -0.00174 -0.01027 -0.01233 1.90460 A40 1.88340 0.00016 -0.00051 0.00033 -0.00056 1.88285 A41 1.85166 0.00007 0.00114 0.00672 0.00791 1.85958 A42 1.84837 -0.00008 -0.00186 -0.01085 -0.01261 1.83576 A43 2.11667 0.00016 -0.00170 -0.01010 -0.01242 2.10425 A44 1.90930 -0.00014 0.00272 0.00855 0.00930 1.91861 A45 1.83390 0.00004 -0.00179 -0.00331 -0.00447 1.82943 A46 1.95962 -0.00016 0.00112 0.00208 0.00605 1.96567 A47 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0.00002 0.04433 0.28222 0.31831 -1.03387 D170 -0.88843 -0.00005 0.00202 0.02139 0.03022 -0.85820 D171 -2.93473 -0.00012 0.00078 0.01165 0.02061 -2.91412 D172 1.21957 -0.00009 0.00205 0.01740 0.02368 1.24325 D173 -2.93126 -0.00005 0.00406 0.03104 0.03552 -2.89574 D174 1.30562 -0.00013 0.00282 0.02130 0.02591 1.33153 D175 -0.82327 -0.00009 0.00409 0.02705 0.02898 -0.79429 D176 1.22043 0.00001 0.00321 0.02410 0.02577 1.24620 D177 -0.82587 -0.00007 0.00196 0.01436 0.01615 -0.80972 D178 -2.95476 -0.00003 0.00323 0.02011 0.01923 -2.93553 D179 0.57489 -0.00018 -0.04843 -0.32058 -0.36193 0.21296 D180 2.66919 -0.00016 -0.04717 -0.31232 -0.35757 2.31162 D181 -1.54261 -0.00013 -0.04715 -0.31286 -0.35260 -1.89521 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 1.659761 0.001800 NO RMS Displacement 0.250948 0.001200 NO Predicted change in Energy=-1.516789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.638728 -1.719123 0.902194 2 6 0 2.114441 -1.228896 -0.450496 3 6 0 1.343394 -0.801727 -1.457283 4 6 0 2.701835 1.442062 0.687239 5 6 0 2.458879 -0.843146 1.905804 6 6 0 3.346316 0.057971 1.002413 7 6 0 3.581337 -0.833524 -0.274129 8 1 0 1.835281 -0.376061 -2.324770 9 6 0 -0.158885 -0.746336 -1.465332 10 6 0 -0.844081 0.535582 -0.822786 11 6 0 1.530172 1.580648 -0.310498 12 6 0 0.009007 1.551664 0.073592 13 8 0 1.797596 1.986268 -1.433993 14 6 0 4.488738 -2.035841 0.079956 15 6 0 4.233990 -0.108604 -1.454465 16 6 0 -2.220973 0.130266 -0.143961 17 6 0 -2.770494 1.215869 0.787365 18 6 0 -1.774609 1.592317 1.915525 19 6 0 -0.301333 1.295250 1.560303 20 1 0 -1.153228 1.143922 -1.675341 21 6 0 -0.407159 3.012046 -0.293151 22 16 0 -2.226122 -1.463404 0.819166 23 6 0 -4.052152 -1.372189 0.832162 24 6 0 -4.480840 -1.415704 -0.636023 25 16 0 -3.461232 -0.166315 -1.544458 26 1 0 0.560271 -1.654604 1.031490 27 1 0 1.893698 -2.779615 1.025997 28 1 0 3.475107 2.086962 0.260275 29 1 0 2.411906 1.891270 1.641331 30 1 0 3.072612 -1.460400 2.566987 31 1 0 1.819558 -0.245407 2.558770 32 1 0 4.301604 0.278959 1.493778 33 1 0 -0.568915 -1.627314 -0.972372 34 1 0 -0.513559 -0.804582 -2.496557 35 1 0 4.575318 -2.706260 -0.781498 36 1 0 5.494224 -1.683345 0.333398 37 1 0 4.128236 -2.627683 0.923033 38 1 0 5.249160 0.197147 -1.178226 39 1 0 4.315565 -0.782273 -2.315487 40 1 0 3.686999 0.780574 -1.763369 41 1 0 -3.711997 0.858310 1.214771 42 1 0 -3.042235 2.086383 0.182724 43 1 0 -2.023794 1.049915 2.831531 44 1 0 -1.896217 2.656675 2.140595 45 1 0 -0.079502 0.252689 1.799536 46 1 0 0.333145 1.901874 2.210340 47 1 0 -0.179381 3.200024 -1.341720 48 1 0 -1.468771 3.195395 -0.139955 49 1 0 0.148182 3.734996 0.314403 50 1 0 -4.412572 -2.230991 1.405112 51 1 0 -4.396400 -0.452675 1.315109 52 1 0 -5.532634 -1.138772 -0.756038 53 1 0 -4.322655 -2.411248 -1.057804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4396132 0.1659361 0.1545761 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2553.6140464253 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2553.5328244358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 -0.030461 0.001431 -0.000201 Ang= -3.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2895 1417. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2892 1294. Error on total polarization charges = 0.01135 SCF Done: E(RB3LYP) = -1651.85134782 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0066 D1PCM: C-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 -0.001301630 0.002507901 0.000170812 2 6 -0.001230061 0.001419805 -0.000631969 3 6 -0.001558588 -0.001862153 0.002860954 4 6 -0.000458748 -0.000293063 -0.001990213 5 6 0.001425904 -0.002948767 0.000815542 6 6 -0.001382625 0.001158463 0.002179597 7 6 -0.001332522 -0.001604959 -0.001601158 8 1 0.000737821 -0.000155002 -0.000335302 9 6 -0.001077981 0.000188855 -0.003185817 10 6 0.000478875 -0.002521465 0.001867477 11 6 0.000075425 -0.000224645 -0.001191468 12 6 -0.002607689 -0.001186663 -0.000666443 13 8 0.003077628 0.000110881 0.002649169 14 6 -0.000391117 -0.000014218 0.000372443 15 6 0.001222320 0.000675304 -0.000693269 16 6 0.008734450 0.006530101 0.005945028 17 6 0.005294834 0.004173298 -0.004060431 18 6 0.001001285 -0.001401709 0.002284306 19 6 -0.001808808 0.000670678 0.000266664 20 1 0.001839791 0.000362510 0.000254956 21 6 -0.000555598 -0.001720352 0.000056302 22 16 0.003581122 -0.001362262 -0.009286350 23 6 -0.018479643 -0.003513337 0.008287268 24 6 0.002298480 -0.004096601 -0.003002456 25 16 -0.001873054 0.001380239 -0.000469730 26 1 0.001363579 -0.000785541 -0.002120026 27 1 0.000528585 -0.000878919 -0.000507160 28 1 -0.000442678 -0.000262843 0.000301026 29 1 -0.000456978 -0.000639985 -0.001232674 30 1 0.000101774 0.000473616 0.001365915 31 1 0.000037434 -0.000585088 0.000298352 32 1 0.000184936 -0.000083202 -0.000244601 33 1 -0.001664125 0.001308991 0.000197240 34 1 0.000106506 -0.000548024 0.000023062 35 1 0.000172198 -0.000086521 -0.000032827 36 1 0.000179404 0.000128551 -0.000022964 37 1 -0.000187673 -0.000245286 -0.000016105 38 1 0.000246672 0.000146125 0.000274744 39 1 0.000121174 -0.000086992 -0.000449945 40 1 0.000185010 -0.000177675 0.000345347 41 1 0.013785931 0.006399702 -0.004165797 42 1 -0.000292683 0.001673510 0.000559909 43 1 -0.000421088 -0.000481354 0.000170369 44 1 -0.000143288 0.000156682 -0.000209213 45 1 0.000619309 -0.000562669 -0.000333531 46 1 0.001501641 0.001539274 0.000018489 47 1 0.000760826 0.000347211 -0.000083394 48 1 -0.000242621 0.000191327 -0.000611741 49 1 -0.000477172 0.000260624 -0.000054096 50 1 0.000264438 -0.002856413 0.001814491 51 1 -0.011975665 -0.001454411 0.004176053 52 1 -0.001033909 0.000195380 -0.000502799 53 1 0.001468596 0.000641090 0.000145965 ------------------------------------------------------------------- Cartesian Forces: Max 0.018479643 RMS 0.002924283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024415527 RMS 0.003870216 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 13 12 DE= 1.35D-02 DEPred=-1.52D-03 R=-8.89D+00 Trust test=-8.89D+00 RLast= 1.61D+00 DXMaxT set to 1.19D-01 ITU= -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74659. Iteration 1 RMS(Cart)= 0.10767819 RMS(Int)= 0.02733171 Iteration 2 RMS(Cart)= 0.09012752 RMS(Int)= 0.00498080 Iteration 3 RMS(Cart)= 0.00762288 RMS(Int)= 0.00122029 Iteration 4 RMS(Cart)= 0.00002520 RMS(Int)= 0.00122020 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86366 -0.00013 0.00434 0.00000 0.00434 2.86801 R2 2.95621 -0.00296 -0.01053 0.00000 -0.01057 2.94564 R3 2.05620 0.00121 0.00006 0.00000 0.00006 2.05626 R4 2.07438 -0.00090 -0.00155 0.00000 -0.00155 2.07283 R5 2.52871 -0.00051 0.00145 0.00000 0.00146 2.53017 R6 2.89024 -0.00040 -0.00384 0.00000 -0.00382 2.88642 R7 2.04900 0.00030 0.00132 0.00000 0.00132 2.05032 R8 2.84087 -0.00269 -0.00275 0.00000 -0.00276 2.83810 R9 2.94603 0.00090 0.00515 0.00000 0.00515 2.95118 R10 2.91991 0.00039 0.00153 0.00000 0.00152 2.92142 R11 2.06676 -0.00044 -0.00063 0.00000 -0.00063 2.06613 R12 2.06676 0.00131 0.00113 0.00000 0.00113 2.06789 R13 2.93710 -0.00094 -0.00686 0.00000 -0.00688 2.93022 R14 2.06563 -0.00003 0.00038 0.00000 0.00038 2.06601 R15 2.06351 0.00003 0.00067 0.00000 0.00067 2.06419 R16 2.97568 -0.00133 -0.00559 0.00000 -0.00555 2.97013 R17 2.07255 0.00002 0.00006 0.00000 0.00006 2.07261 R18 2.92408 0.00010 0.00130 0.00000 0.00130 2.92538 R19 2.89360 0.00127 0.00286 0.00000 0.00286 2.89647 R20 3.00322 -0.00071 -0.00566 0.00000 -0.00567 2.99755 R21 2.05907 0.00124 0.00059 0.00000 0.00059 2.05965 R22 2.06371 0.00032 0.00205 0.00000 0.00205 2.06576 R23 3.02573 -0.00158 -0.00069 0.00000 -0.00063 3.02510 R24 3.00039 -0.00330 -0.00106 0.00000 -0.00133 2.99906 R25 2.06361 0.00141 0.00121 0.00000 0.00121 2.06482 R26 2.96531 -0.00128 -0.00073 0.00000 -0.00070 2.96460 R27 2.31311 0.00405 0.00227 0.00000 0.00227 2.31538 R28 2.91065 -0.00310 -0.00046 0.00000 -0.00017 2.91048 R29 2.95209 0.00000 0.00265 0.00000 0.00265 2.95474 R30 2.06928 -0.00006 -0.00032 0.00000 -0.00032 2.06896 R31 2.06965 0.00018 0.00066 0.00000 0.00066 2.07031 R32 2.06233 0.00021 0.00050 0.00000 0.00050 2.06283 R33 2.07040 0.00014 0.00021 0.00000 0.00021 2.07062 R34 2.07168 -0.00046 -0.00060 0.00000 -0.00060 2.07108 R35 2.05734 0.00019 -0.00036 0.00000 -0.00036 2.05698 R36 2.89559 0.01253 0.00340 0.00000 0.00314 2.89872 R37 3.51886 0.01362 0.03995 0.00000 0.04212 3.56098 R38 3.57932 0.00176 -0.01112 0.00000 -0.00920 3.57012 R39 2.93136 -0.00208 -0.00455 0.00000 -0.00462 2.92673 R40 2.06746 -0.01108 -0.00163 0.00000 -0.00163 2.06583 R41 2.06770 -0.00083 0.00085 0.00000 0.00085 2.06855 R42 2.91837 -0.00348 0.00452 0.00000 0.00478 2.92315 R43 2.06608 0.00027 0.00005 0.00000 0.00005 2.06614 R44 2.06863 0.00000 -0.00041 0.00000 -0.00041 2.06821 R45 2.06437 -0.00081 -0.00070 0.00000 -0.00070 2.06367 R46 2.06413 0.00148 0.00227 0.00000 0.00227 2.06640 R47 2.05860 0.00038 0.00080 0.00000 0.00080 2.05940 R48 2.05634 0.00004 -0.00112 0.00000 -0.00112 2.05522 R49 2.07025 -0.00001 0.00051 0.00000 0.00051 2.07076 R50 3.45509 0.00483 0.00448 0.00000 0.00376 3.45884 R51 2.89149 0.00036 -0.01240 0.00000 -0.01489 2.87660 R52 2.06639 -0.00001 0.00084 0.00000 0.00084 2.06724 R53 2.06772 -0.00943 -0.00154 0.00000 -0.00154 2.06618 R54 3.49769 0.01024 -0.02458 0.00000 -0.02600 3.47170 R55 2.06782 -0.00028 -0.00025 0.00000 -0.00025 2.06757 R56 2.06494 -0.00077 -0.00010 0.00000 -0.00010 2.06484 A1 1.79973 -0.00069 0.00398 0.00000 0.00411 1.80384 A2 1.98016 0.00076 -0.00874 0.00000 -0.00875 1.97142 A3 1.91802 0.00034 0.01137 0.00000 0.01137 1.92939 A4 1.99346 -0.00111 -0.01654 0.00000 -0.01655 1.97691 A5 1.92500 0.00042 0.00987 0.00000 0.00987 1.93486 A6 1.84845 0.00032 0.00111 0.00000 0.00110 1.84954 A7 2.20680 -0.00194 -0.01293 0.00000 -0.01299 2.19381 A8 1.85644 0.00046 0.00415 0.00000 0.00422 1.86066 A9 2.16142 0.00123 0.00952 0.00000 0.00952 2.17094 A10 2.05541 0.00212 0.00776 0.00000 0.00786 2.06327 A11 2.20384 -0.00379 -0.02087 0.00000 -0.02093 2.18291 A12 2.02038 0.00160 0.01064 0.00000 0.01071 2.03109 A13 2.12193 -0.00098 -0.00203 0.00000 -0.00199 2.11994 A14 1.88614 0.00064 -0.00139 0.00000 -0.00140 1.88475 A15 1.87327 -0.00018 -0.00169 0.00000 -0.00171 1.87155 A16 1.80407 0.00006 -0.00100 0.00000 -0.00102 1.80305 A17 1.90229 0.00041 0.00222 0.00000 0.00221 1.90450 A18 1.86064 0.00021 0.00496 0.00000 0.00496 1.86561 A19 1.82462 0.00124 0.00107 0.00000 0.00114 1.82576 A20 1.94574 -0.00077 -0.00268 0.00000 -0.00270 1.94303 A21 1.96405 -0.00044 -0.00062 0.00000 -0.00063 1.96342 A22 1.93734 -0.00056 -0.00851 0.00000 -0.00852 1.92882 A23 1.94388 -0.00029 0.00464 0.00000 0.00461 1.94850 A24 1.85057 0.00075 0.00564 0.00000 0.00565 1.85622 A25 1.97818 -0.00102 -0.00668 0.00000 -0.00671 1.97146 A26 1.98280 0.00079 0.00469 0.00000 0.00472 1.98752 A27 1.84602 -0.00014 -0.00173 0.00000 -0.00172 1.84430 A28 1.80100 -0.00017 -0.00194 0.00000 -0.00191 1.79909 A29 1.93237 0.00043 0.00239 0.00000 0.00237 1.93474 A30 1.92546 0.00014 0.00363 0.00000 0.00362 1.92908 A31 1.66764 -0.00018 0.00536 0.00000 0.00538 1.67302 A32 1.96921 -0.00057 -0.00682 0.00000 -0.00681 1.96240 A33 2.02895 0.00069 0.00304 0.00000 0.00301 2.03196 A34 1.91976 0.00064 0.00317 0.00000 0.00314 1.92290 A35 2.00478 -0.00081 -0.00668 0.00000 -0.00668 1.99811 A36 1.86952 0.00018 0.00180 0.00000 0.00181 1.87133 A37 2.04700 0.00028 -0.00046 0.00000 -0.00054 2.04645 A38 1.92179 -0.00126 -0.01130 0.00000 -0.01131 1.91049 A39 1.90460 0.00025 0.00921 0.00000 0.00927 1.91387 A40 1.88285 0.00074 0.00041 0.00000 0.00049 1.88334 A41 1.85958 -0.00015 -0.00591 0.00000 -0.00592 1.85366 A42 1.83576 0.00016 0.00942 0.00000 0.00940 1.84516 A43 2.10425 0.00004 0.00927 0.00000 0.00940 2.11365 A44 1.91861 -0.00681 -0.00694 0.00000 -0.00656 1.91205 A45 1.82943 0.00174 0.00334 0.00000 0.00322 1.83265 A46 1.96567 0.00575 -0.00451 0.00000 -0.00507 1.96060 A47 1.80738 -0.00137 -0.00330 0.00000 -0.00317 1.80421 A48 1.80338 0.00104 0.00249 0.00000 0.00253 1.80591 A49 2.18386 -0.00635 -0.00767 0.00000 -0.00757 2.17629 A50 2.04512 0.00313 0.00510 0.00000 0.00505 2.05016 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0.00000 -0.02208 0.60847 D159 -1.48735 0.00114 -0.02866 0.00000 -0.02878 -1.51613 D160 2.78433 -0.00027 -0.03308 0.00000 -0.03313 2.75120 D161 2.76894 0.00218 -0.03138 0.00000 -0.03153 2.73742 D162 0.65104 0.00072 -0.03816 0.00000 -0.03823 0.61282 D163 -1.36047 -0.00069 -0.04258 0.00000 -0.04257 -1.40304 D164 -1.48889 0.00202 -0.03031 0.00000 -0.03044 -1.51933 D165 2.67640 0.00056 -0.03709 0.00000 -0.03714 2.63925 D166 0.66489 -0.00085 -0.04151 0.00000 -0.04149 0.62340 D167 1.07053 -0.01273 -0.22796 0.00000 -0.22450 0.84603 D168 -3.10836 -0.00818 -0.23296 0.00000 -0.23125 2.94357 D169 -1.03387 -0.00690 -0.23764 0.00000 -0.23649 -1.27036 D170 -0.85820 0.01455 -0.02256 0.00000 -0.02383 -0.88203 D171 -2.91412 0.00547 -0.01538 0.00000 -0.01674 -2.93086 D172 1.24325 0.00679 -0.01768 0.00000 -0.01831 1.22493 D173 -2.89574 0.00676 -0.02652 0.00000 -0.02678 -2.92252 D174 1.33153 -0.00232 -0.01934 0.00000 -0.01969 1.31184 D175 -0.79429 -0.00100 -0.02164 0.00000 -0.02127 -0.81555 D176 1.24620 0.00896 -0.01924 0.00000 -0.01910 1.22710 D177 -0.80972 -0.00013 -0.01206 0.00000 -0.01200 -0.82172 D178 -2.93553 0.00120 -0.01435 0.00000 -0.01358 -2.94911 D179 0.21296 -0.00098 0.27021 0.00000 0.26959 0.48255 D180 2.31162 0.00328 0.26696 0.00000 0.26693 2.57855 D181 -1.89521 0.00154 0.26325 0.00000 0.26222 -1.63299 Item Value Threshold Converged? Maximum Force 0.024416 0.000450 NO RMS Force 0.003870 0.000300 NO Maximum Displacement 1.227737 0.001800 NO RMS Displacement 0.189047 0.001200 NO Predicted change in Energy=-1.501277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.546333 -1.647695 0.979974 2 6 0 2.034133 -1.262359 -0.404558 3 6 0 1.259166 -0.883108 -1.428410 4 6 0 2.712396 1.437693 0.615038 5 6 0 2.432136 -0.783036 1.927318 6 6 0 3.328714 0.048296 0.973688 7 6 0 3.512265 -0.904525 -0.262743 8 1 0 1.741373 -0.513538 -2.327346 9 6 0 -0.239026 -0.786650 -1.387195 10 6 0 -0.865132 0.554680 -0.817139 11 6 0 1.544768 1.567336 -0.389851 12 6 0 0.026700 1.599693 0.004562 13 8 0 1.819394 1.907522 -1.534438 14 6 0 4.380771 -2.124953 0.128018 15 6 0 4.174537 -0.246976 -1.478608 16 6 0 -2.239299 0.232883 -0.091337 17 6 0 -2.748894 1.408996 0.751298 18 6 0 -1.738474 1.819336 1.850994 19 6 0 -0.272401 1.463485 1.509245 20 1 0 -1.170194 1.121913 -1.699798 21 6 0 -0.349166 3.048127 -0.448818 22 16 0 -2.215909 -1.270430 1.044635 23 6 0 -3.946362 -1.760772 0.705157 24 6 0 -4.127663 -1.752832 -0.806217 25 16 0 -3.512438 -0.140503 -1.436284 26 1 0 0.479959 -1.479482 1.116255 27 1 0 1.708802 -2.717188 1.161545 28 1 0 3.499205 2.050588 0.167038 29 1 0 2.430661 1.919995 1.556027 30 1 0 3.045306 -1.409830 2.580328 31 1 0 1.839610 -0.142070 2.584008 32 1 0 4.297795 0.265342 1.439189 33 1 0 -0.640570 -1.617119 -0.806667 34 1 0 -0.643169 -0.907510 -2.395682 35 1 0 4.454558 -2.814206 -0.719436 36 1 0 5.394421 -1.798551 0.385368 37 1 0 3.989961 -2.688880 0.977046 38 1 0 5.204561 0.031438 -1.229318 39 1 0 4.218552 -0.954307 -2.314604 40 1 0 3.652541 0.647391 -1.813978 41 1 0 -3.707205 1.133195 1.199229 42 1 0 -2.966640 2.245444 0.079617 43 1 0 -2.001828 1.327770 2.791435 44 1 0 -1.830573 2.895918 2.025100 45 1 0 -0.066097 0.440665 1.831494 46 1 0 0.385479 2.110179 2.096363 47 1 0 -0.134576 3.168757 -1.510440 48 1 0 -1.398101 3.282411 -0.282480 49 1 0 0.246106 3.782936 0.104792 50 1 0 -4.082411 -2.760486 1.127952 51 1 0 -4.642073 -1.070371 1.189716 52 1 0 -5.183598 -1.827218 -1.082887 53 1 0 -3.576476 -2.574151 -1.270488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4211254 0.1708616 0.1565318 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2554.0148646917 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2553.9333978451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008210 0.000264 0.001270 Ang= -0.95 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.022130 -0.001140 0.001322 Ang= 2.54 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= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2926 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2388 1102. Error on total polarization charges = 0.01128 SCF Done: E(RB3LYP) = -1651.86484075 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0067 D1PCM: C-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 -0.000391727 0.000797828 0.000183420 2 6 -0.000378505 0.000452351 -0.000261758 3 6 -0.000315159 -0.000559526 0.000872507 4 6 -0.000095696 -0.000151438 -0.000671872 5 6 0.000442792 -0.001033502 -0.000008237 6 6 -0.000303663 0.000273362 0.000926774 7 6 -0.000480612 -0.000417424 -0.000596293 8 1 0.000202950 -0.000016516 -0.000091063 9 6 -0.000479207 0.000294948 -0.000894168 10 6 -0.000043657 -0.000817184 0.000644824 11 6 -0.000142104 -0.000086377 -0.000191976 12 6 -0.000650585 -0.000395067 -0.000372554 13 8 0.000929301 0.000217874 0.000896734 14 6 -0.000201252 -0.000034970 0.000183105 15 6 0.000405975 0.000241389 -0.000163174 16 6 0.000086299 0.000705917 0.000103521 17 6 -0.000087104 0.000714876 -0.000792405 18 6 0.000218698 -0.000366651 0.000467264 19 6 -0.000458121 0.000047581 0.000109894 20 1 0.000638774 0.000107247 0.000100687 21 6 -0.000124204 -0.000661745 -0.000205123 22 16 0.000372226 0.000567399 -0.000035201 23 6 -0.000823888 0.000903907 0.000515160 24 6 0.000420204 -0.001121222 -0.000306008 25 16 -0.000208841 0.000651286 0.001155432 26 1 0.000321882 -0.000167698 -0.000703018 27 1 0.000157476 -0.000244571 -0.000202750 28 1 -0.000144890 -0.000076097 0.000092903 29 1 -0.000106378 -0.000172158 -0.000416589 30 1 0.000034071 0.000024032 0.000477225 31 1 0.000027234 -0.000213011 0.000026047 32 1 0.000034290 -0.000048615 -0.000070811 33 1 -0.000195215 0.000378983 0.000298741 34 1 -0.000094220 -0.000122458 -0.000085268 35 1 0.000037575 -0.000023622 0.000013576 36 1 0.000056849 0.000016777 -0.000024216 37 1 -0.000020589 -0.000064223 0.000027091 38 1 0.000112013 0.000059624 0.000101380 39 1 0.000044148 -0.000008037 -0.000157408 40 1 0.000007523 -0.000058288 0.000056110 41 1 0.000732553 -0.000139191 -0.000541340 42 1 -0.000102900 0.000237030 0.000046302 43 1 -0.000077375 -0.000175294 0.000217558 44 1 0.000060330 0.000111025 -0.000072820 45 1 0.000147813 -0.000190014 -0.000207302 46 1 0.000466134 0.000489629 0.000081862 47 1 0.000245152 0.000122916 -0.000060137 48 1 -0.000090813 0.000085152 -0.000209397 49 1 -0.000092416 0.000018588 -0.000004153 50 1 0.000143471 -0.000497200 0.000030138 51 1 -0.000289668 0.000107662 -0.000189498 52 1 -0.000353484 0.000062690 -0.000082425 53 1 0.000406539 0.000172024 -0.000011291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155432 RMS 0.000387818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128993 RMS 0.000332287 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 14 ITU= 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00232 0.00238 0.00292 0.00372 Eigenvalues --- 0.00411 0.00552 0.00649 0.00948 0.01055 Eigenvalues --- 0.01198 0.01483 0.01712 0.01803 0.01993 Eigenvalues --- 0.02469 0.02575 0.02766 0.03031 0.03315 Eigenvalues --- 0.03406 0.03663 0.03713 0.04076 0.04201 Eigenvalues --- 0.04286 0.04394 0.04548 0.04623 0.04748 Eigenvalues --- 0.04860 0.04938 0.04982 0.05172 0.05203 Eigenvalues --- 0.05239 0.05291 0.05365 0.05393 0.05547 Eigenvalues --- 0.05586 0.05611 0.05705 0.05812 0.05929 Eigenvalues --- 0.05954 0.06086 0.06255 0.06467 0.06489 Eigenvalues --- 0.06652 0.07081 0.07494 0.07734 0.07863 Eigenvalues --- 0.08126 0.08208 0.08297 0.08364 0.08484 Eigenvalues --- 0.08739 0.09357 0.09750 0.09936 0.10008 Eigenvalues --- 0.10204 0.10575 0.10713 0.10940 0.10965 Eigenvalues --- 0.11076 0.11269 0.11684 0.12419 0.12533 Eigenvalues --- 0.12841 0.14805 0.15595 0.15877 0.15903 Eigenvalues --- 0.15951 0.15989 0.16000 0.16003 0.16038 Eigenvalues --- 0.16125 0.16232 0.16813 0.17696 0.18452 Eigenvalues --- 0.19346 0.20245 0.20339 0.20685 0.21225 Eigenvalues --- 0.21758 0.21807 0.22696 0.24010 0.24375 Eigenvalues --- 0.24681 0.25093 0.25236 0.25423 0.25918 Eigenvalues --- 0.26298 0.26835 0.27130 0.27616 0.27667 Eigenvalues --- 0.27785 0.27898 0.28878 0.29015 0.29504 Eigenvalues --- 0.29818 0.30200 0.30706 0.31930 0.32597 Eigenvalues --- 0.33387 0.33545 0.33670 0.33726 0.33895 Eigenvalues --- 0.33900 0.33958 0.33976 0.34013 0.34036 Eigenvalues --- 0.34046 0.34064 0.34073 0.34090 0.34105 Eigenvalues --- 0.34175 0.34208 0.34241 0.34293 0.34335 Eigenvalues --- 0.34342 0.34374 0.34431 0.34569 0.34814 Eigenvalues --- 0.34933 0.35152 0.35463 0.36321 0.37488 Eigenvalues --- 0.54210 0.63095 0.89077 RFO step: Lambda=-8.49391099D-05 EMin= 1.33230616D-03 Quartic linear search produced a step of -0.32989. Iteration 1 RMS(Cart)= 0.00642434 RMS(Int)= 0.00013131 Iteration 2 RMS(Cart)= 0.00004140 RMS(Int)= 0.00012797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86801 0.00006 0.00049 -0.00017 0.00032 2.86832 R2 2.94564 -0.00094 -0.00117 0.00004 -0.00113 2.94451 R3 2.05626 0.00039 0.00001 0.00020 0.00021 2.05647 R4 2.07283 -0.00026 -0.00017 -0.00007 -0.00024 2.07259 R5 2.53017 -0.00005 0.00016 -0.00016 0.00000 2.53017 R6 2.88642 -0.00013 -0.00044 0.00012 -0.00032 2.88610 R7 2.05032 0.00009 0.00015 -0.00013 0.00002 2.05034 R8 2.83810 -0.00080 -0.00030 -0.00019 -0.00050 2.83761 R9 2.95118 0.00026 0.00058 -0.00016 0.00042 2.95160 R10 2.92142 -0.00009 0.00017 0.00021 0.00038 2.92180 R11 2.06613 -0.00014 -0.00007 0.00009 0.00001 2.06615 R12 2.06789 0.00043 0.00013 0.00000 0.00013 2.06802 R13 2.93022 -0.00016 -0.00076 0.00066 -0.00010 2.93012 R14 2.06601 -0.00008 0.00004 -0.00013 -0.00009 2.06592 R15 2.06419 0.00007 0.00008 0.00001 0.00009 2.06428 R16 2.97013 -0.00032 -0.00064 0.00002 -0.00061 2.96952 R17 2.07261 -0.00002 0.00001 -0.00004 -0.00003 2.07258 R18 2.92538 0.00008 0.00015 0.00003 0.00017 2.92555 R19 2.89647 0.00042 0.00032 0.00004 0.00036 2.89683 R20 2.99755 -0.00009 -0.00063 0.00085 0.00021 2.99776 R21 2.05965 0.00004 0.00007 -0.00003 0.00004 2.05969 R22 2.06576 -0.00003 0.00023 -0.00005 0.00018 2.06594 R23 3.02510 -0.00015 -0.00010 0.00110 0.00100 3.02611 R24 2.99906 -0.00136 -0.00003 -0.00107 -0.00112 2.99793 R25 2.06482 0.00050 0.00014 0.00027 0.00041 2.06523 R26 2.96460 -0.00030 -0.00009 -0.00013 -0.00021 2.96439 R27 2.31538 0.00130 0.00025 0.00021 0.00046 2.31584 R28 2.91048 -0.00049 -0.00015 0.00029 0.00018 2.91065 R29 2.95474 0.00018 0.00030 0.00006 0.00035 2.95510 R30 2.06896 0.00001 -0.00004 0.00006 0.00002 2.06899 R31 2.07031 0.00003 0.00007 -0.00006 0.00002 2.07033 R32 2.06283 0.00001 0.00006 -0.00006 0.00000 2.06282 R33 2.07062 0.00007 0.00002 0.00004 0.00006 2.07067 R34 2.07108 -0.00016 -0.00007 -0.00004 -0.00011 2.07097 R35 2.05698 0.00003 -0.00004 0.00007 0.00003 2.05701 R36 2.89872 0.00115 0.00047 0.00083 0.00127 2.89999 R37 3.56098 0.00012 0.00376 -0.00394 0.00005 3.56104 R38 3.57012 0.00028 -0.00188 0.00116 -0.00049 3.56964 R39 2.92673 -0.00078 -0.00048 -0.00053 -0.00103 2.92571 R40 2.06583 -0.00005 -0.00018 -0.00024 -0.00042 2.06541 R41 2.06855 -0.00017 0.00010 -0.00042 -0.00032 2.06823 R42 2.92315 -0.00051 0.00042 -0.00091 -0.00046 2.92269 R43 2.06614 -0.00005 0.00001 0.00004 0.00004 2.06618 R44 2.06821 0.00008 -0.00005 0.00015 0.00011 2.06832 R45 2.06367 -0.00023 -0.00008 -0.00013 -0.00021 2.06346 R46 2.06640 0.00045 0.00025 0.00002 0.00027 2.06667 R47 2.05940 0.00008 0.00009 0.00007 0.00016 2.05956 R48 2.05522 0.00000 -0.00013 -0.00007 -0.00019 2.05503 R49 2.07076 -0.00002 0.00006 -0.00010 -0.00004 2.07072 R50 3.45884 0.00011 0.00074 0.00003 0.00068 3.45952 R51 2.87660 0.00034 -0.00057 0.00132 0.00046 2.87706 R52 2.06724 -0.00013 0.00009 -0.00019 -0.00010 2.06714 R53 2.06618 0.00001 -0.00017 -0.00006 -0.00023 2.06594 R54 3.47170 0.00012 -0.00228 0.00238 -0.00005 3.47164 R55 2.06757 -0.00005 -0.00003 0.00001 -0.00002 2.06755 R56 2.06484 -0.00011 -0.00001 -0.00024 -0.00025 2.06459 A1 1.80384 -0.00015 0.00040 -0.00002 0.00039 1.80424 A2 1.97142 0.00026 -0.00098 0.00107 0.00009 1.97151 A3 1.92939 0.00012 0.00127 -0.00046 0.00081 1.93020 A4 1.97691 -0.00037 -0.00185 -0.00042 -0.00227 1.97465 A5 1.93486 0.00007 0.00111 -0.00042 0.00068 1.93554 A6 1.84954 0.00008 0.00013 0.00022 0.00034 1.84989 A7 2.19381 -0.00072 -0.00143 0.00056 -0.00088 2.19294 A8 1.86066 0.00009 0.00044 0.00042 0.00086 1.86152 A9 2.17094 0.00056 0.00107 -0.00119 -0.00012 2.17082 A10 2.06327 0.00084 0.00084 0.00026 0.00111 2.06438 A11 2.18291 -0.00160 -0.00232 0.00019 -0.00213 2.18078 A12 2.03109 0.00073 0.00116 -0.00039 0.00079 2.03188 A13 2.11994 -0.00040 -0.00024 0.00040 0.00017 2.12010 A14 1.88475 0.00019 -0.00016 0.00004 -0.00012 1.88463 A15 1.87155 0.00000 -0.00018 0.00017 -0.00002 1.87154 A16 1.80305 0.00009 -0.00011 0.00013 0.00002 1.80307 A17 1.90450 0.00014 0.00025 -0.00013 0.00012 1.90462 A18 1.86561 0.00004 0.00055 -0.00079 -0.00023 1.86538 A19 1.82576 0.00036 0.00010 -0.00007 0.00003 1.82579 A20 1.94303 -0.00034 -0.00029 -0.00035 -0.00064 1.94239 A21 1.96342 -0.00007 -0.00007 0.00002 -0.00004 1.96338 A22 1.92882 -0.00016 -0.00095 0.00060 -0.00035 1.92847 A23 1.94850 -0.00006 0.00053 -0.00002 0.00050 1.94900 A24 1.85622 0.00024 0.00063 -0.00016 0.00047 1.85669 A25 1.97146 -0.00036 -0.00074 -0.00057 -0.00131 1.97015 A26 1.98752 0.00036 0.00052 0.00034 0.00086 1.98839 A27 1.84430 -0.00009 -0.00020 0.00030 0.00011 1.84441 A28 1.79909 -0.00006 -0.00023 0.00095 0.00072 1.79981 A29 1.93474 0.00016 0.00027 -0.00066 -0.00039 1.93435 A30 1.92908 0.00001 0.00041 -0.00043 -0.00002 1.92906 A31 1.67302 -0.00001 0.00059 -0.00016 0.00044 1.67346 A32 1.96240 -0.00025 -0.00077 0.00013 -0.00063 1.96177 A33 2.03196 0.00023 0.00035 0.00005 0.00040 2.03236 A34 1.92290 0.00025 0.00036 0.00098 0.00134 1.92424 A35 1.99811 -0.00031 -0.00075 -0.00032 -0.00106 1.99704 A36 1.87133 0.00008 0.00020 -0.00055 -0.00035 1.87098 A37 2.04645 -0.00013 -0.00002 0.00051 0.00048 2.04693 A38 1.91049 -0.00044 -0.00126 -0.00061 -0.00187 1.90862 A39 1.91387 0.00026 0.00101 -0.00110 -0.00008 1.91379 A40 1.88334 0.00042 0.00002 0.00221 0.00224 1.88558 A41 1.85366 -0.00003 -0.00066 0.00077 0.00011 1.85377 A42 1.84516 -0.00007 0.00106 -0.00202 -0.00096 1.84420 A43 2.11365 0.00036 0.00100 -0.00061 0.00039 2.11404 A44 1.91205 -0.00057 -0.00090 -0.00018 -0.00104 1.91100 A45 1.83265 0.00017 0.00041 -0.00012 0.00028 1.83293 A46 1.96060 -0.00014 -0.00032 -0.00089 -0.00127 1.95933 A47 1.80421 -0.00013 -0.00041 0.00050 0.00010 1.80431 A48 1.80591 0.00041 0.00027 0.00193 0.00220 1.80811 A49 2.17629 -0.00213 -0.00089 -0.00036 -0.00124 2.17505 A50 2.05016 0.00086 0.00059 0.00025 0.00083 2.05100 A51 2.03312 0.00127 0.00045 0.00058 0.00102 2.03413 A52 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0.00355 2.50074 D157 0.47240 -0.00008 0.00502 -0.00135 0.00367 0.47608 D158 0.60847 0.00013 -0.00238 0.00046 -0.00195 0.60652 D159 -1.51613 0.00002 -0.00317 0.00013 -0.00305 -1.51918 D160 2.75120 -0.00017 -0.00369 0.00018 -0.00351 2.74769 D161 2.73742 0.00000 -0.00346 0.00150 -0.00198 2.73543 D162 0.61282 -0.00011 -0.00425 0.00117 -0.00309 0.60973 D163 -1.40304 -0.00030 -0.00477 0.00122 -0.00355 -1.40659 D164 -1.51933 0.00007 -0.00335 0.00162 -0.00174 -1.52107 D165 2.63925 -0.00004 -0.00414 0.00130 -0.00284 2.63641 D166 0.62340 -0.00023 -0.00466 0.00135 -0.00330 0.62010 D167 0.84603 -0.00031 -0.02667 0.01221 -0.01416 0.83187 D168 2.94357 -0.00026 -0.02665 0.01390 -0.01259 2.93099 D169 -1.27036 -0.00034 -0.02699 0.01196 -0.01493 -1.28530 D170 -0.88203 0.00061 -0.00211 0.01906 0.01684 -0.86519 D171 -2.93086 0.00004 -0.00128 0.01243 0.01104 -2.91982 D172 1.22493 0.00008 -0.00177 0.01529 0.01347 1.23840 D173 -2.92252 0.00021 -0.00288 0.01489 0.01198 -2.91054 D174 1.31184 -0.00036 -0.00205 0.00826 0.00617 1.31802 D175 -0.81555 -0.00032 -0.00255 0.01112 0.00861 -0.80694 D176 1.22710 0.00039 -0.00220 0.01870 0.01651 1.24361 D177 -0.82172 -0.00017 -0.00137 0.01206 0.01070 -0.81102 D178 -2.94911 -0.00014 -0.00186 0.01493 0.01314 -2.93598 D179 0.48255 -0.00060 0.03046 -0.04051 -0.01007 0.47248 D180 2.57855 -0.00028 0.02990 -0.03668 -0.00675 2.57179 D181 -1.63299 -0.00032 0.02982 -0.03813 -0.00838 -1.64137 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.055966 0.001800 NO RMS Displacement 0.006429 0.001200 NO Predicted change in Energy=-6.743873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.540199 -1.643316 0.983905 2 6 0 2.029783 -1.264904 -0.402091 3 6 0 1.255283 -0.889272 -1.427630 4 6 0 2.712503 1.437921 0.612170 5 6 0 2.428218 -0.778832 1.928348 6 6 0 3.326613 0.047688 0.972338 7 6 0 3.508092 -0.907888 -0.261859 8 1 0 1.736845 -0.523307 -2.328398 9 6 0 -0.242386 -0.790189 -1.383324 10 6 0 -0.865702 0.554633 -0.818143 11 6 0 1.545541 1.568794 -0.393642 12 6 0 0.027756 1.600734 0.001440 13 8 0 1.820592 1.906792 -1.539039 14 6 0 4.375472 -2.129196 0.129019 15 6 0 4.170534 -0.252358 -1.478962 16 6 0 -2.238662 0.236580 -0.089712 17 6 0 -2.745001 1.416175 0.751242 18 6 0 -1.733890 1.825416 1.849948 19 6 0 -0.268835 1.467600 1.506990 20 1 0 -1.169176 1.119879 -1.702887 21 6 0 -0.347989 3.049350 -0.452103 22 16 0 -2.212347 -1.266428 1.046648 23 6 0 -3.937503 -1.774520 0.704391 24 6 0 -4.127286 -1.753177 -0.806057 25 16 0 -3.511082 -0.140415 -1.433970 26 1 0 0.474770 -1.468516 1.120159 27 1 0 1.697120 -2.712764 1.169799 28 1 0 3.500604 2.049210 0.164226 29 1 0 2.431178 1.921524 1.552692 30 1 0 3.040223 -1.406068 2.581949 31 1 0 1.837495 -0.135067 2.584002 32 1 0 4.296136 0.263500 1.437456 33 1 0 -0.642128 -1.619024 -0.799187 34 1 0 -0.649099 -0.915564 -2.390329 35 1 0 4.446180 -2.819744 -0.717660 36 1 0 5.390237 -1.804100 0.383658 37 1 0 3.985602 -2.691382 0.979629 38 1 0 5.200656 0.026498 -1.230438 39 1 0 4.214378 -0.960880 -2.313883 40 1 0 3.648691 0.641495 -1.815996 41 1 0 -3.705117 1.148704 1.199817 42 1 0 -2.958715 2.251757 0.077469 43 1 0 -1.997745 1.334587 2.790659 44 1 0 -1.824344 2.902243 2.023761 45 1 0 -0.062588 0.445741 1.831933 46 1 0 0.390776 2.115886 2.090667 47 1 0 -0.133410 3.170868 -1.513714 48 1 0 -1.396496 3.284503 -0.284969 49 1 0 0.247943 3.783618 0.101469 50 1 0 -4.063724 -2.779996 1.116295 51 1 0 -4.639016 -1.097809 1.199507 52 1 0 -5.184777 -1.826909 -1.076849 53 1 0 -3.578805 -2.571191 -1.278976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205018 0.1711484 0.1566839 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2554.2854842517 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2554.2040038175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000701 -0.000146 0.000206 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2921 435. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2384 1105. Error on total polarization charges = 0.01127 SCF Done: E(RB3LYP) = -1651.86492736 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0067 D1PCM: C-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 -0.000328777 0.000649422 0.000131782 2 6 -0.000102597 0.000372563 -0.000225740 3 6 -0.000106144 -0.000484419 0.000561891 4 6 0.000167449 -0.000066892 -0.000488568 5 6 0.000321482 -0.000714448 0.000100787 6 6 -0.000345807 0.000224479 0.000618974 7 6 -0.000491334 -0.000328297 -0.000476141 8 1 0.000214212 0.000047317 -0.000087664 9 6 -0.000356088 0.000289971 -0.000386466 10 6 -0.000064006 -0.000285809 0.000529102 11 6 -0.000361741 -0.000067118 0.000265085 12 6 -0.000460909 -0.000336716 -0.000362034 13 8 0.000520325 0.000171161 0.000501571 14 6 -0.000151427 -0.000010282 0.000052874 15 6 0.000402184 0.000158337 -0.000116986 16 6 -0.000247805 0.000122729 0.000070489 17 6 -0.000076786 0.000485937 -0.000478093 18 6 0.000212297 -0.000297430 0.000346539 19 6 -0.000344157 0.000085926 0.000053707 20 1 0.000499777 0.000110150 0.000000252 21 6 -0.000022271 -0.000576811 -0.000099274 22 16 -0.000072522 0.000414725 -0.000113260 23 6 0.000014732 0.000423990 -0.000077522 24 6 0.000103124 -0.000393321 0.000118585 25 16 0.000016060 0.000177880 0.000548820 26 1 0.000265675 -0.000077417 -0.000449408 27 1 0.000091061 -0.000200070 -0.000160945 28 1 -0.000122875 -0.000079650 0.000113190 29 1 -0.000116498 -0.000150553 -0.000318727 30 1 0.000017369 0.000073306 0.000402745 31 1 0.000013963 -0.000111929 0.000061834 32 1 0.000091629 -0.000038855 -0.000070325 33 1 -0.000005908 0.000247006 0.000117409 34 1 0.000001459 -0.000130607 -0.000148102 35 1 0.000051558 -0.000023243 -0.000001684 36 1 0.000033590 0.000023126 -0.000029974 37 1 -0.000042137 -0.000120213 -0.000035435 38 1 0.000061447 0.000044729 0.000081070 39 1 0.000016535 -0.000000658 -0.000117778 40 1 -0.000022747 -0.000047735 0.000034410 41 1 0.000182886 -0.000263003 -0.000240965 42 1 -0.000021803 0.000221015 0.000117468 43 1 -0.000081821 -0.000130648 0.000225036 44 1 0.000026689 0.000076004 -0.000056441 45 1 0.000160061 -0.000207295 -0.000169823 46 1 0.000356187 0.000386023 0.000100051 47 1 0.000145258 0.000083290 -0.000040830 48 1 -0.000042440 0.000092717 -0.000154440 49 1 -0.000081352 0.000044926 -0.000022871 50 1 0.000129672 -0.000178155 0.000045239 51 1 -0.000075985 0.000046844 -0.000219636 52 1 -0.000202378 0.000103550 -0.000132985 53 1 0.000231636 0.000144451 0.000083201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714448 RMS 0.000249491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407620 RMS 0.000202659 Search for a local minimum. Step number 15 out of a maximum of 318 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 14 15 DE= -8.66D-05 DEPred=-6.74D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 2.0000D-01 1.8193D-01 Trust test= 1.28D+00 RLast= 6.06D-02 DXMaxT set to 1.82D-01 ITU= 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00080 0.00232 0.00238 0.00292 0.00354 Eigenvalues --- 0.00409 0.00557 0.00657 0.00954 0.01053 Eigenvalues --- 0.01248 0.01498 0.01708 0.01810 0.01995 Eigenvalues --- 0.02457 0.02621 0.02803 0.02995 0.03312 Eigenvalues --- 0.03416 0.03675 0.03691 0.04069 0.04183 Eigenvalues --- 0.04256 0.04392 0.04570 0.04624 0.04746 Eigenvalues --- 0.04851 0.04932 0.05041 0.05119 0.05179 Eigenvalues --- 0.05228 0.05292 0.05325 0.05379 0.05523 Eigenvalues --- 0.05577 0.05615 0.05708 0.05790 0.05862 Eigenvalues --- 0.05956 0.06078 0.06286 0.06425 0.06487 Eigenvalues --- 0.06699 0.07078 0.07534 0.07835 0.07943 Eigenvalues --- 0.08118 0.08207 0.08288 0.08436 0.08489 Eigenvalues --- 0.08782 0.09268 0.09767 0.09979 0.10099 Eigenvalues --- 0.10174 0.10575 0.10729 0.10853 0.10976 Eigenvalues --- 0.11024 0.11158 0.11454 0.12431 0.12521 Eigenvalues --- 0.12835 0.14706 0.15578 0.15880 0.15901 Eigenvalues --- 0.15958 0.15989 0.16000 0.16003 0.16018 Eigenvalues --- 0.16101 0.16318 0.16779 0.17764 0.18469 Eigenvalues --- 0.19275 0.20240 0.20366 0.20857 0.21207 Eigenvalues --- 0.21787 0.21890 0.22433 0.24198 0.24409 Eigenvalues --- 0.24877 0.25016 0.25227 0.25428 0.25900 Eigenvalues --- 0.26355 0.26860 0.27242 0.27611 0.27721 Eigenvalues --- 0.27871 0.28204 0.28911 0.29026 0.29536 Eigenvalues --- 0.29807 0.30151 0.31072 0.31887 0.32496 Eigenvalues --- 0.33382 0.33538 0.33672 0.33785 0.33896 Eigenvalues --- 0.33902 0.33959 0.33975 0.34014 0.34033 Eigenvalues --- 0.34047 0.34064 0.34068 0.34092 0.34100 Eigenvalues --- 0.34172 0.34212 0.34239 0.34290 0.34339 Eigenvalues --- 0.34354 0.34371 0.34434 0.34565 0.34818 Eigenvalues --- 0.34916 0.35324 0.35588 0.36265 0.37308 Eigenvalues --- 0.50068 0.54665 0.86237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.58892891D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50885 -0.50885 Iteration 1 RMS(Cart)= 0.01012098 RMS(Int)= 0.00007333 Iteration 2 RMS(Cart)= 0.00010996 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86832 0.00002 0.00016 0.00044 0.00060 2.86892 R2 2.94451 -0.00072 -0.00057 -0.00097 -0.00154 2.94297 R3 2.05647 0.00022 0.00011 0.00003 0.00014 2.05661 R4 2.07259 -0.00017 -0.00012 -0.00021 -0.00033 2.07226 R5 2.53017 0.00004 0.00000 0.00028 0.00028 2.53046 R6 2.88610 -0.00022 -0.00016 -0.00007 -0.00023 2.88587 R7 2.05034 0.00011 0.00001 0.00002 0.00003 2.05037 R8 2.83761 -0.00053 -0.00025 -0.00019 -0.00044 2.83717 R9 2.95160 0.00018 0.00021 0.00039 0.00061 2.95221 R10 2.92180 -0.00001 0.00019 0.00027 0.00046 2.92227 R11 2.06615 -0.00012 0.00001 -0.00007 -0.00007 2.06608 R12 2.06802 0.00033 0.00007 0.00020 0.00027 2.06829 R13 2.93012 -0.00026 -0.00005 -0.00048 -0.00053 2.92958 R14 2.06592 -0.00003 -0.00005 -0.00014 -0.00018 2.06574 R15 2.06428 -0.00001 0.00005 -0.00001 0.00004 2.06432 R16 2.96952 -0.00043 -0.00031 -0.00079 -0.00110 2.96842 R17 2.07258 -0.00001 -0.00002 -0.00004 -0.00006 2.07252 R18 2.92555 0.00000 0.00009 0.00002 0.00011 2.92566 R19 2.89683 0.00034 0.00018 0.00053 0.00071 2.89754 R20 2.99776 -0.00017 0.00011 0.00040 0.00051 2.99827 R21 2.05969 -0.00008 0.00002 -0.00023 -0.00020 2.05949 R22 2.06594 -0.00005 0.00009 -0.00007 0.00002 2.06596 R23 3.02611 -0.00023 0.00051 0.00088 0.00139 3.02750 R24 2.99793 -0.00057 -0.00057 -0.00002 -0.00059 2.99735 R25 2.06523 0.00035 0.00021 0.00054 0.00075 2.06598 R26 2.96439 -0.00008 -0.00011 0.00065 0.00054 2.96494 R27 2.31584 0.00073 0.00024 0.00034 0.00058 2.31642 R28 2.91065 -0.00035 0.00009 0.00013 0.00021 2.91087 R29 2.95510 0.00018 0.00018 0.00096 0.00113 2.95623 R30 2.06899 -0.00001 0.00001 0.00005 0.00006 2.06905 R31 2.07033 0.00003 0.00001 -0.00002 -0.00001 2.07032 R32 2.06282 0.00007 0.00000 -0.00001 -0.00001 2.06282 R33 2.07067 0.00004 0.00003 0.00008 0.00011 2.07078 R34 2.07097 -0.00012 -0.00005 -0.00011 -0.00016 2.07081 R35 2.05701 0.00000 0.00002 -0.00005 -0.00003 2.05698 R36 2.89999 0.00035 0.00065 -0.00055 0.00010 2.90009 R37 3.56104 0.00002 0.00003 -0.00263 -0.00261 3.55843 R38 3.56964 0.00011 -0.00025 0.00004 -0.00022 3.56942 R39 2.92571 -0.00057 -0.00052 -0.00084 -0.00136 2.92434 R40 2.06541 0.00021 -0.00021 0.00040 0.00019 2.06560 R41 2.06823 -0.00008 -0.00016 -0.00036 -0.00053 2.06770 R42 2.92269 -0.00026 -0.00023 -0.00018 -0.00042 2.92227 R43 2.06618 -0.00005 0.00002 -0.00002 0.00000 2.06618 R44 2.06832 0.00005 0.00005 0.00008 0.00014 2.06846 R45 2.06346 -0.00024 -0.00011 -0.00034 -0.00045 2.06301 R46 2.06667 0.00033 0.00014 0.00027 0.00040 2.06708 R47 2.05956 0.00004 0.00008 -0.00005 0.00004 2.05960 R48 2.05503 -0.00003 -0.00010 -0.00035 -0.00044 2.05458 R49 2.07072 0.00001 -0.00002 0.00003 0.00001 2.07073 R50 3.45952 -0.00019 0.00034 -0.00120 -0.00085 3.45867 R51 2.87706 0.00026 0.00023 0.00125 0.00149 2.87855 R52 2.06714 -0.00012 -0.00005 -0.00033 -0.00038 2.06676 R53 2.06594 0.00013 -0.00012 0.00014 0.00002 2.06597 R54 3.47164 -0.00005 -0.00003 0.00121 0.00118 3.47282 R55 2.06755 -0.00010 -0.00001 -0.00032 -0.00033 2.06722 R56 2.06459 0.00003 -0.00013 -0.00001 -0.00013 2.06445 A1 1.80424 -0.00011 0.00020 0.00054 0.00074 1.80497 A2 1.97151 0.00015 0.00005 0.00027 0.00031 1.97182 A3 1.93020 0.00011 0.00041 0.00082 0.00124 1.93144 A4 1.97465 -0.00024 -0.00115 -0.00241 -0.00356 1.97108 A5 1.93554 0.00006 0.00035 0.00049 0.00084 1.93638 A6 1.84989 0.00005 0.00017 0.00033 0.00050 1.85039 A7 2.19294 -0.00043 -0.00045 -0.00034 -0.00078 2.19215 A8 1.86152 -0.00003 0.00044 0.00040 0.00083 1.86235 A9 2.17082 0.00042 -0.00006 0.00013 0.00007 2.17089 A10 2.06438 0.00053 0.00057 0.00058 0.00114 2.06552 A11 2.18078 -0.00107 -0.00108 -0.00125 -0.00233 2.17845 A12 2.03188 0.00053 0.00040 0.00052 0.00092 2.03279 A13 2.12010 -0.00030 0.00009 -0.00040 -0.00032 2.11979 A14 1.88463 0.00008 -0.00006 -0.00038 -0.00044 1.88418 A15 1.87154 0.00005 -0.00001 0.00025 0.00025 1.87179 A16 1.80307 0.00009 0.00001 -0.00014 -0.00013 1.80294 A17 1.90462 0.00007 0.00006 0.00026 0.00032 1.90494 A18 1.86538 0.00006 -0.00012 0.00050 0.00038 1.86576 A19 1.82579 0.00025 0.00001 -0.00047 -0.00046 1.82532 A20 1.94239 -0.00020 -0.00033 -0.00059 -0.00091 1.94148 A21 1.96338 -0.00007 -0.00002 0.00003 0.00001 1.96339 A22 1.92847 -0.00014 -0.00018 -0.00038 -0.00056 1.92791 A23 1.94900 -0.00004 0.00026 0.00043 0.00069 1.94969 A24 1.85669 0.00019 0.00024 0.00093 0.00117 1.85786 A25 1.97015 -0.00013 -0.00067 -0.00104 -0.00171 1.96844 A26 1.98839 0.00013 0.00044 0.00033 0.00077 1.98915 A27 1.84441 -0.00004 0.00005 0.00021 0.00026 1.84467 A28 1.79981 -0.00007 0.00037 -0.00023 0.00013 1.79994 A29 1.93435 0.00009 -0.00020 0.00020 0.00001 1.93436 A30 1.92906 0.00003 -0.00001 0.00056 0.00055 1.92961 A31 1.67346 0.00004 0.00022 0.00003 0.00025 1.67371 A32 1.96177 -0.00019 -0.00032 -0.00075 -0.00107 1.96070 A33 2.03236 0.00010 0.00020 0.00057 0.00077 2.03313 A34 1.92424 0.00011 0.00068 0.00127 0.00195 1.92619 A35 1.99704 -0.00026 -0.00054 -0.00094 -0.00148 1.99556 A36 1.87098 0.00017 -0.00018 -0.00011 -0.00029 1.87069 A37 2.04693 -0.00008 0.00024 0.00038 0.00062 2.04756 A38 1.90862 -0.00025 -0.00095 -0.00140 -0.00235 1.90626 A39 1.91379 0.00025 -0.00004 0.00034 0.00030 1.91408 A40 1.88558 0.00025 0.00114 0.00144 0.00258 1.88816 A41 1.85377 -0.00016 0.00006 -0.00002 0.00004 1.85381 A42 1.84420 0.00000 -0.00049 -0.00082 -0.00131 1.84289 A43 2.11404 0.00019 0.00020 -0.00091 -0.00071 2.11334 A44 1.91100 -0.00012 -0.00053 0.00083 0.00030 1.91130 A45 1.83293 0.00002 0.00014 0.00066 0.00080 1.83374 A46 1.95933 -0.00024 -0.00065 -0.00102 -0.00166 1.95766 A47 1.80431 -0.00005 0.00005 -0.00086 -0.00081 1.80350 A48 1.80811 0.00026 0.00112 0.00180 0.00292 1.81103 A49 2.17505 -0.00141 -0.00063 -0.00123 -0.00187 2.17318 A50 2.05100 0.00052 0.00042 -0.00048 -0.00005 2.05095 A51 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D156 2.50074 0.00003 0.00181 0.00753 0.00934 2.51007 D157 0.47608 0.00001 0.00187 0.00751 0.00938 0.48545 D158 0.60652 0.00007 -0.00099 -0.00421 -0.00520 0.60132 D159 -1.51918 0.00002 -0.00155 -0.00495 -0.00650 -1.52568 D160 2.74769 -0.00013 -0.00179 -0.00570 -0.00748 2.74020 D161 2.73543 -0.00005 -0.00101 -0.00485 -0.00586 2.72957 D162 0.60973 -0.00010 -0.00157 -0.00559 -0.00716 0.60257 D163 -1.40659 -0.00025 -0.00181 -0.00634 -0.00814 -1.41473 D164 -1.52107 0.00002 -0.00088 -0.00442 -0.00530 -1.52637 D165 2.63641 -0.00003 -0.00145 -0.00516 -0.00660 2.62981 D166 0.62010 -0.00018 -0.00168 -0.00591 -0.00759 0.61251 D167 0.83187 -0.00001 -0.00720 0.01024 0.00299 0.83486 D168 2.93099 -0.00012 -0.00640 0.00893 0.00251 2.93349 D169 -1.28530 -0.00020 -0.00760 0.00785 0.00025 -1.28505 D170 -0.86519 0.00001 0.00857 0.00520 0.01380 -0.85140 D171 -2.91982 -0.00012 0.00562 0.00234 0.00798 -2.91185 D172 1.23840 -0.00014 0.00685 0.00335 0.01021 1.24861 D173 -2.91054 0.00000 0.00610 0.00490 0.01101 -2.89953 D174 1.31802 -0.00012 0.00314 0.00204 0.00519 1.32321 D175 -0.80694 -0.00014 0.00438 0.00305 0.00742 -0.79952 D176 1.24361 0.00006 0.00840 0.00680 0.01520 1.25881 D177 -0.81102 -0.00007 0.00545 0.00393 0.00938 -0.80163 D178 -2.93598 -0.00009 0.00669 0.00494 0.01161 -2.92437 D179 0.47248 -0.00022 -0.00513 -0.01948 -0.02461 0.44787 D180 2.57179 -0.00024 -0.00344 -0.01947 -0.02290 2.54889 D181 -1.64137 -0.00020 -0.00427 -0.01945 -0.02369 -1.66507 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.077557 0.001800 NO RMS Displacement 0.010127 0.001200 NO Predicted change in Energy=-3.731857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.538262 -1.641345 0.980616 2 6 0 2.031379 -1.263376 -0.404594 3 6 0 1.258473 -0.888298 -1.431735 4 6 0 2.710273 1.435762 0.619345 5 6 0 2.429292 -0.784355 1.927707 6 6 0 3.327232 0.045077 0.974249 7 6 0 3.509391 -0.906532 -0.262168 8 1 0 1.740321 -0.520081 -2.331451 9 6 0 -0.239040 -0.790692 -1.386751 10 6 0 -0.864426 0.553317 -0.821168 11 6 0 1.546272 1.568268 -0.390055 12 6 0 0.027651 1.598023 0.003128 13 8 0 1.824759 1.910413 -1.533715 14 6 0 4.375778 -2.130417 0.123037 15 6 0 4.173405 -0.245489 -1.475903 16 6 0 -2.237145 0.233736 -0.093627 17 6 0 -2.742174 1.412897 0.748816 18 6 0 -1.733922 1.814503 1.851940 19 6 0 -0.268368 1.460191 1.508484 20 1 0 -1.164899 1.121206 -1.705735 21 6 0 -0.348645 3.049461 -0.442946 22 16 0 -2.209900 -1.270862 1.038311 23 6 0 -3.943736 -1.759089 0.713871 24 6 0 -4.152273 -1.736273 -0.794876 25 16 0 -3.505801 -0.142180 -1.441579 26 1 0 0.474404 -1.457407 1.117698 27 1 0 1.686520 -2.712050 1.165345 28 1 0 3.498266 2.051034 0.176780 29 1 0 2.424574 1.913957 1.561478 30 1 0 3.041745 -1.417196 2.575294 31 1 0 1.841061 -0.143361 2.588332 32 1 0 4.296288 0.260719 1.440344 33 1 0 -0.635415 -1.621896 -0.803888 34 1 0 -0.646432 -0.917058 -2.393370 35 1 0 4.449939 -2.814389 -0.728710 36 1 0 5.389381 -1.806798 0.384087 37 1 0 3.982650 -2.699241 0.967709 38 1 0 5.202904 0.033818 -1.225070 39 1 0 4.219426 -0.950681 -2.313410 40 1 0 3.651128 0.648921 -1.810728 41 1 0 -3.706595 1.152539 1.192557 42 1 0 -2.948181 2.250152 0.075174 43 1 0 -1.999831 1.316214 2.788142 44 1 0 -1.825214 2.889994 2.033849 45 1 0 -0.060283 0.438506 1.832003 46 1 0 0.391052 2.109279 2.091886 47 1 0 -0.135990 3.177277 -1.504223 48 1 0 -1.396050 3.285396 -0.271584 49 1 0 0.249419 3.780119 0.113111 50 1 0 -4.079377 -2.763153 1.125694 51 1 0 -4.631690 -1.075744 1.218829 52 1 0 -5.214724 -1.790173 -1.049761 53 1 0 -3.627319 -2.566734 -1.272613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4212966 0.1709887 0.1566649 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2554.4715491935 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2554.3900310278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000943 0.000058 0.000285 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2452 200. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2392 1106. Error on total polarization charges = 0.01127 SCF Done: E(RB3LYP) = -1651.86497090 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0067 D1PCM: C-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 -0.000361988 0.000479270 0.000132901 2 6 0.000231998 0.000162601 -0.000048907 3 6 -0.000006271 -0.000317460 0.000174467 4 6 0.000235680 0.000035157 -0.000288744 5 6 0.000277754 -0.000381379 0.000191862 6 6 -0.000429591 0.000178384 0.000209481 7 6 -0.000367565 -0.000256369 -0.000265225 8 1 0.000147635 0.000099366 -0.000044249 9 6 -0.000292101 0.000171997 -0.000097897 10 6 0.000062439 0.000170718 0.000247390 11 6 0.000034221 -0.000032656 0.000317754 12 6 -0.000386056 -0.000247603 -0.000222083 13 8 0.000138602 -0.000194374 0.000068963 14 6 -0.000069339 0.000026262 -0.000114244 15 6 0.000320773 0.000044302 -0.000058489 16 6 -0.000052424 0.000055008 0.000193293 17 6 -0.000014259 0.000172870 -0.000275274 18 6 0.000250268 -0.000257777 0.000078932 19 6 -0.000165397 0.000183476 0.000010604 20 1 0.000238649 0.000054387 -0.000071448 21 6 -0.000068588 -0.000151397 0.000154633 22 16 -0.000308514 0.000220114 0.000055812 23 6 0.000146792 0.000143132 -0.000107080 24 6 -0.000089401 -0.000111675 0.000148055 25 16 0.000003651 0.000004470 0.000091662 26 1 0.000194145 -0.000065921 -0.000114254 27 1 0.000006067 -0.000173168 -0.000100376 28 1 -0.000078110 -0.000092062 0.000095836 29 1 -0.000108241 -0.000068235 -0.000136939 30 1 0.000003817 0.000113789 0.000259187 31 1 -0.000012116 -0.000037855 0.000035623 32 1 0.000112441 -0.000012270 -0.000055396 33 1 0.000046346 -0.000007099 -0.000113364 34 1 0.000077074 -0.000122176 -0.000178831 35 1 0.000057530 -0.000033931 -0.000051737 36 1 0.000009748 0.000056926 -0.000004867 37 1 -0.000069021 -0.000143208 -0.000074986 38 1 -0.000033232 0.000021889 0.000036009 39 1 -0.000000524 -0.000003008 -0.000054031 40 1 -0.000039830 -0.000046316 0.000007235 41 1 -0.000072380 -0.000114995 -0.000090062 42 1 0.000044011 0.000114144 0.000075222 43 1 -0.000051604 -0.000053293 0.000194418 44 1 0.000013607 0.000006686 -0.000032113 45 1 0.000124357 -0.000139679 -0.000125457 46 1 0.000189902 0.000176646 0.000065231 47 1 0.000077842 0.000080632 0.000061710 48 1 -0.000015388 0.000054454 -0.000087968 49 1 -0.000094215 0.000068244 -0.000019480 50 1 0.000010532 0.000025199 0.000054383 51 1 0.000142853 -0.000016283 -0.000086989 52 1 -0.000030935 0.000028543 -0.000075455 53 1 0.000018357 0.000131523 0.000035281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479270 RMS 0.000153071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765766 RMS 0.000119494 Search for a local minimum. Step number 16 out of a maximum of 318 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 14 15 16 DE= -4.35D-05 DEPred=-3.73D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-02 DXNew= 3.0597D-01 2.8714D-01 Trust test= 1.17D+00 RLast= 9.57D-02 DXMaxT set to 2.87D-01 ITU= 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00076 0.00226 0.00238 0.00292 0.00323 Eigenvalues --- 0.00408 0.00554 0.00657 0.00891 0.01087 Eigenvalues --- 0.01271 0.01485 0.01703 0.01809 0.01992 Eigenvalues --- 0.02501 0.02594 0.02807 0.02999 0.03319 Eigenvalues --- 0.03417 0.03647 0.03700 0.04055 0.04168 Eigenvalues --- 0.04263 0.04379 0.04588 0.04623 0.04749 Eigenvalues --- 0.04890 0.04898 0.05037 0.05109 0.05210 Eigenvalues --- 0.05229 0.05288 0.05304 0.05375 0.05538 Eigenvalues --- 0.05580 0.05616 0.05707 0.05804 0.05904 Eigenvalues --- 0.05966 0.06061 0.06254 0.06441 0.06516 Eigenvalues --- 0.06746 0.07070 0.07535 0.07846 0.07912 Eigenvalues --- 0.08096 0.08198 0.08279 0.08406 0.08504 Eigenvalues --- 0.08791 0.09238 0.09796 0.09922 0.10107 Eigenvalues --- 0.10328 0.10515 0.10621 0.10722 0.10996 Eigenvalues --- 0.11058 0.11242 0.11529 0.12437 0.12623 Eigenvalues --- 0.12839 0.14658 0.15643 0.15879 0.15904 Eigenvalues --- 0.15954 0.15989 0.16001 0.16002 0.16016 Eigenvalues --- 0.16143 0.16395 0.16799 0.17735 0.18511 Eigenvalues --- 0.19192 0.20238 0.20393 0.20807 0.21429 Eigenvalues --- 0.21798 0.22064 0.22393 0.24137 0.24451 Eigenvalues --- 0.24853 0.25104 0.25230 0.25452 0.26042 Eigenvalues --- 0.26673 0.26829 0.27198 0.27568 0.27734 Eigenvalues --- 0.27873 0.28317 0.28914 0.29190 0.29693 Eigenvalues --- 0.29997 0.30208 0.31784 0.32042 0.32616 Eigenvalues --- 0.33391 0.33530 0.33670 0.33743 0.33900 Eigenvalues --- 0.33904 0.33959 0.33969 0.33992 0.34027 Eigenvalues --- 0.34046 0.34064 0.34076 0.34091 0.34153 Eigenvalues --- 0.34179 0.34223 0.34230 0.34294 0.34337 Eigenvalues --- 0.34349 0.34357 0.34430 0.34637 0.34824 Eigenvalues --- 0.34886 0.35242 0.35999 0.36523 0.37598 Eigenvalues --- 0.43194 0.54594 0.85928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-9.91952978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22415 -0.10767 -0.11648 Iteration 1 RMS(Cart)= 0.00434278 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86892 -0.00005 0.00017 0.00019 0.00037 2.86929 R2 2.94297 -0.00034 -0.00048 -0.00035 -0.00083 2.94214 R3 2.05661 0.00010 0.00006 -0.00011 -0.00005 2.05655 R4 2.07226 -0.00007 -0.00010 -0.00008 -0.00018 2.07208 R5 2.53046 -0.00009 0.00006 -0.00010 -0.00003 2.53042 R6 2.88587 -0.00022 -0.00009 -0.00051 -0.00060 2.88527 R7 2.05037 0.00011 0.00001 0.00002 0.00003 2.05040 R8 2.83717 -0.00028 -0.00016 -0.00014 -0.00030 2.83687 R9 2.95221 0.00021 0.00019 0.00096 0.00114 2.95335 R10 2.92227 0.00009 0.00015 0.00054 0.00068 2.92295 R11 2.06608 -0.00010 -0.00001 -0.00021 -0.00023 2.06586 R12 2.06829 0.00015 0.00008 0.00003 0.00011 2.06840 R13 2.92958 -0.00025 -0.00013 -0.00028 -0.00042 2.92917 R14 2.06574 0.00003 -0.00005 -0.00007 -0.00012 2.06562 R15 2.06432 -0.00002 0.00002 0.00009 0.00011 2.06442 R16 2.96842 -0.00037 -0.00032 -0.00066 -0.00098 2.96743 R17 2.07252 0.00001 -0.00002 -0.00002 -0.00004 2.07248 R18 2.92566 -0.00007 0.00004 -0.00004 0.00001 2.92567 R19 2.89754 0.00017 0.00020 0.00030 0.00050 2.89804 R20 2.99827 -0.00035 0.00014 -0.00046 -0.00032 2.99795 R21 2.05949 -0.00002 -0.00004 0.00002 -0.00002 2.05947 R22 2.06596 -0.00005 0.00003 -0.00012 -0.00010 2.06586 R23 3.02750 -0.00031 0.00043 -0.00003 0.00040 3.02790 R24 2.99735 -0.00032 -0.00026 -0.00089 -0.00115 2.99620 R25 2.06598 0.00014 0.00022 0.00007 0.00029 2.06627 R26 2.96494 -0.00028 0.00010 -0.00001 0.00009 2.96503 R27 2.31642 0.00014 0.00018 -0.00011 0.00008 2.31650 R28 2.91087 -0.00016 0.00007 0.00002 0.00009 2.91096 R29 2.95623 -0.00013 0.00030 -0.00035 -0.00006 2.95617 R30 2.06905 -0.00006 0.00002 -0.00011 -0.00009 2.06895 R31 2.07032 0.00006 0.00000 0.00008 0.00008 2.07040 R32 2.06282 0.00012 0.00000 0.00009 0.00009 2.06291 R33 2.07078 0.00001 0.00003 0.00001 0.00004 2.07082 R34 2.07081 -0.00005 -0.00005 -0.00007 -0.00012 2.07069 R35 2.05698 -0.00001 0.00000 0.00000 0.00000 2.05698 R36 2.90009 0.00018 0.00017 0.00025 0.00042 2.90051 R37 3.55843 0.00014 -0.00058 0.00051 -0.00006 3.55837 R38 3.56942 0.00001 -0.00010 0.00006 -0.00004 3.56938 R39 2.92434 -0.00029 -0.00043 -0.00037 -0.00079 2.92355 R40 2.06560 0.00016 -0.00001 0.00024 0.00023 2.06583 R41 2.06770 0.00001 -0.00016 0.00006 -0.00010 2.06760 R42 2.92227 -0.00001 -0.00015 0.00048 0.00033 2.92260 R43 2.06618 -0.00006 0.00001 -0.00016 -0.00015 2.06603 R44 2.06846 0.00003 0.00004 0.00003 0.00008 2.06853 R45 2.06301 -0.00018 -0.00013 -0.00027 -0.00039 2.06262 R46 2.06708 0.00015 0.00012 0.00010 0.00022 2.06730 R47 2.05960 0.00009 0.00003 0.00005 0.00008 2.05968 R48 2.05458 -0.00002 -0.00012 -0.00002 -0.00014 2.05444 R49 2.07073 0.00002 0.00000 0.00000 -0.00001 2.07072 R50 3.45867 -0.00017 -0.00011 -0.00053 -0.00064 3.45803 R51 2.87855 0.00002 0.00039 0.00005 0.00043 2.87898 R52 2.06676 -0.00001 -0.00010 0.00004 -0.00006 2.06670 R53 2.06597 0.00012 -0.00002 0.00018 0.00016 2.06613 R54 3.47282 -0.00001 0.00026 0.00037 0.00062 3.47344 R55 2.06722 -0.00003 -0.00008 -0.00007 -0.00014 2.06708 R56 2.06445 0.00007 -0.00006 0.00016 0.00010 2.06456 A1 1.80497 -0.00010 0.00021 0.00003 0.00023 1.80521 A2 1.97182 0.00001 0.00008 -0.00150 -0.00143 1.97039 A3 1.93144 0.00009 0.00037 0.00174 0.00212 1.93356 A4 1.97108 -0.00004 -0.00106 -0.00141 -0.00247 1.96861 A5 1.93638 0.00006 0.00027 0.00135 0.00161 1.93800 A6 1.85039 -0.00001 0.00015 -0.00009 0.00007 1.85046 A7 2.19215 -0.00022 -0.00028 -0.00084 -0.00111 2.19104 A8 1.86235 -0.00008 0.00029 -0.00016 0.00012 1.86247 A9 2.17089 0.00030 0.00000 0.00108 0.00108 2.17197 A10 2.06552 0.00023 0.00039 0.00034 0.00072 2.06624 A11 2.17845 -0.00057 -0.00077 -0.00174 -0.00251 2.17595 A12 2.03279 0.00034 0.00030 0.00120 0.00149 2.03429 A13 2.11979 -0.00021 -0.00005 0.00057 0.00051 2.12030 A14 1.88418 0.00009 -0.00011 -0.00014 -0.00025 1.88394 A15 1.87179 -0.00001 0.00005 -0.00067 -0.00062 1.87117 A16 1.80294 0.00005 -0.00003 -0.00061 -0.00063 1.80231 A17 1.90494 0.00006 0.00009 0.00017 0.00026 1.90520 A18 1.86576 0.00005 0.00006 0.00077 0.00083 1.86658 A19 1.82532 0.00017 -0.00010 0.00001 -0.00010 1.82522 A20 1.94148 -0.00010 -0.00028 -0.00068 -0.00096 1.94051 A21 1.96339 -0.00005 0.00000 0.00030 0.00030 1.96369 A22 1.92791 -0.00011 -0.00017 -0.00121 -0.00138 1.92653 A23 1.94969 -0.00003 0.00021 0.00079 0.00100 1.95070 A24 1.85786 0.00012 0.00032 0.00073 0.00104 1.85890 A25 1.96844 0.00003 -0.00054 0.00049 -0.00004 1.96840 A26 1.98915 0.00003 0.00027 0.00037 0.00064 1.98980 A27 1.84467 -0.00004 0.00007 -0.00076 -0.00069 1.84398 A28 1.79994 -0.00012 0.00011 -0.00052 -0.00040 1.79954 A29 1.93436 0.00006 -0.00004 0.00030 0.00026 1.93462 A30 1.92961 0.00005 0.00012 0.00017 0.00029 1.92990 A31 1.67371 0.00011 0.00011 0.00034 0.00045 1.67416 A32 1.96070 -0.00013 -0.00031 -0.00074 -0.00105 1.95964 A33 2.03313 -0.00002 0.00022 0.00011 0.00033 2.03346 A34 1.92619 -0.00005 0.00059 -0.00012 0.00048 1.92666 A35 1.99556 -0.00018 -0.00046 -0.00058 -0.00104 1.99452 A36 1.87069 0.00023 -0.00011 0.00084 0.00074 1.87143 A37 2.04756 -0.00012 0.00020 0.00021 0.00040 2.04796 A38 1.90626 0.00006 -0.00075 0.00014 -0.00060 1.90566 A39 1.91408 0.00021 0.00006 0.00106 0.00112 1.91520 A40 1.88816 0.00001 0.00084 -0.00076 0.00008 1.88824 A41 1.85381 -0.00019 0.00002 -0.00090 -0.00088 1.85293 A42 1.84289 0.00003 -0.00041 0.00022 -0.00019 1.84270 A43 2.11334 0.00020 -0.00011 0.00137 0.00125 2.11459 A44 1.91130 -0.00024 -0.00005 -0.00119 -0.00124 1.91006 A45 1.83374 -0.00002 0.00021 0.00052 0.00073 1.83447 A46 1.95766 -0.00003 -0.00052 0.00021 -0.00031 1.95735 A47 1.80350 -0.00007 -0.00017 -0.00094 -0.00111 1.80239 A48 1.81103 0.00017 0.00091 -0.00013 0.00079 1.81181 A49 2.17318 -0.00077 -0.00056 -0.00041 -0.00097 2.17221 A50 2.05095 0.00061 0.00009 0.00087 0.00095 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0.00530 2.51538 D157 0.48545 0.00002 0.00253 0.00293 0.00546 0.49091 D158 0.60132 0.00004 -0.00139 -0.00249 -0.00388 0.59744 D159 -1.52568 0.00003 -0.00181 -0.00374 -0.00555 -1.53122 D160 2.74020 -0.00003 -0.00209 -0.00410 -0.00619 2.73402 D161 2.72957 -0.00008 -0.00154 -0.00397 -0.00551 2.72406 D162 0.60257 -0.00008 -0.00196 -0.00521 -0.00718 0.59539 D163 -1.41473 -0.00015 -0.00224 -0.00558 -0.00782 -1.42255 D164 -1.52637 -0.00001 -0.00139 -0.00364 -0.00503 -1.53140 D165 2.62981 -0.00002 -0.00181 -0.00488 -0.00669 2.62312 D166 0.61251 -0.00008 -0.00209 -0.00525 -0.00733 0.60518 D167 0.83486 0.00010 -0.00098 0.00285 0.00185 0.83672 D168 2.93349 0.00001 -0.00090 0.00224 0.00134 2.93483 D169 -1.28505 0.00004 -0.00168 0.00315 0.00146 -1.28359 D170 -0.85140 -0.00012 0.00505 -0.00280 0.00226 -0.84914 D171 -2.91185 -0.00008 0.00307 -0.00270 0.00038 -2.91146 D172 1.24861 -0.00012 0.00386 -0.00313 0.00073 1.24934 D173 -2.89953 -0.00003 0.00386 -0.00239 0.00148 -2.89805 D174 1.32321 0.00001 0.00188 -0.00229 -0.00040 1.32281 D175 -0.79952 -0.00003 0.00267 -0.00272 -0.00006 -0.79958 D176 1.25881 -0.00006 0.00533 -0.00273 0.00260 1.26141 D177 -0.80163 -0.00002 0.00335 -0.00263 0.00072 -0.80091 D178 -2.92437 -0.00006 0.00413 -0.00306 0.00107 -2.92330 D179 0.44787 -0.00006 -0.00669 0.00110 -0.00559 0.44227 D180 2.54889 -0.00011 -0.00592 0.00043 -0.00548 2.54341 D181 -1.66507 -0.00002 -0.00629 0.00157 -0.00471 -1.66977 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.021706 0.001800 NO RMS Displacement 0.004343 0.001200 NO Predicted change in Energy=-1.527478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.533236 -1.640588 0.978049 2 6 0 2.029622 -1.263132 -0.406346 3 6 0 1.257929 -0.888208 -1.434430 4 6 0 2.708263 1.434510 0.622792 5 6 0 2.425750 -0.788124 1.927107 6 6 0 3.324607 0.042397 0.975823 7 6 0 3.507348 -0.907594 -0.261093 8 1 0 1.740089 -0.518735 -2.333482 9 6 0 -0.239330 -0.790208 -1.387151 10 6 0 -0.864009 0.554038 -0.821824 11 6 0 1.546134 1.570327 -0.388877 12 6 0 0.027054 1.599717 0.002748 13 8 0 1.826318 1.912874 -1.532046 14 6 0 4.370996 -2.133650 0.123375 15 6 0 4.174080 -0.244358 -1.472473 16 6 0 -2.235758 0.233327 -0.094280 17 6 0 -2.742292 1.414090 0.745411 18 6 0 -1.736557 1.817888 1.849446 19 6 0 -0.269465 1.466778 1.508495 20 1 0 -1.164320 1.122706 -1.706134 21 6 0 -0.348233 3.050778 -0.445291 22 16 0 -2.205299 -1.270583 1.038435 23 6 0 -3.939778 -1.757695 0.717681 24 6 0 -4.151312 -1.737924 -0.790923 25 16 0 -3.501210 -0.147466 -1.443843 26 1 0 0.470574 -1.448960 1.113636 27 1 0 1.673540 -2.712244 1.162918 28 1 0 3.497142 2.050248 0.182758 29 1 0 2.420998 1.910051 1.565860 30 1 0 3.038499 -1.424707 2.570628 31 1 0 1.839014 -0.148909 2.590871 32 1 0 4.293231 0.257541 1.442997 33 1 0 -0.634362 -1.620998 -0.802810 34 1 0 -0.649465 -0.917185 -2.392522 35 1 0 4.449519 -2.813088 -0.731540 36 1 0 5.383286 -1.812026 0.392044 37 1 0 3.971903 -2.706487 0.962582 38 1 0 5.203786 0.032545 -1.219731 39 1 0 4.220013 -0.947389 -2.311720 40 1 0 3.653231 0.651557 -1.805485 41 1 0 -3.708250 1.156313 1.187614 42 1 0 -2.945799 2.249510 0.068823 43 1 0 -2.003190 1.317813 2.784395 44 1 0 -1.830823 2.893027 2.032167 45 1 0 -0.057874 0.447825 1.837611 46 1 0 0.388095 2.121556 2.087845 47 1 0 -0.136056 3.177508 -1.506837 48 1 0 -1.394814 3.288634 -0.272042 49 1 0 0.251869 3.780750 0.109463 50 1 0 -4.076550 -2.760975 1.130952 51 1 0 -4.626339 -1.072841 1.222675 52 1 0 -5.214510 -1.791009 -1.042520 53 1 0 -3.628549 -2.570476 -1.267542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4209243 0.1712112 0.1567912 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2554.8104439156 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2554.7289076685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 0.000143 0.000016 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2944 2884. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2944 2884. Error on total polarization charges = 0.01127 SCF Done: E(RB3LYP) = -1651.86498807 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0067 D1PCM: C-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 -0.000147670 0.000161703 -0.000037281 2 6 0.000200490 0.000142978 0.000019945 3 6 0.000070874 -0.000228218 -0.000089124 4 6 0.000217315 -0.000046806 -0.000120381 5 6 0.000184940 -0.000122995 0.000242666 6 6 -0.000266728 0.000019557 -0.000008910 7 6 -0.000172830 -0.000159193 -0.000074929 8 1 0.000124632 0.000076702 -0.000009882 9 6 -0.000139018 0.000165832 0.000134562 10 6 0.000071433 0.000327163 0.000051359 11 6 -0.000333016 0.000015730 0.000396965 12 6 -0.000156924 -0.000100477 -0.000105551 13 8 -0.000033534 -0.000090320 -0.000112576 14 6 0.000016995 0.000047600 -0.000120029 15 6 0.000130261 0.000010109 -0.000060564 16 6 0.000018139 0.000034935 0.000168538 17 6 -0.000034753 0.000003750 -0.000031064 18 6 0.000080335 -0.000159279 0.000013870 19 6 -0.000026073 0.000146089 0.000086656 20 1 0.000103878 0.000043291 -0.000042441 21 6 -0.000013989 -0.000074631 0.000120211 22 16 -0.000191301 0.000045214 -0.000165937 23 6 0.000154347 -0.000026764 -0.000084634 24 6 -0.000112494 0.000067690 0.000105082 25 16 -0.000073119 -0.000216742 -0.000112650 26 1 0.000097252 -0.000050751 -0.000039883 27 1 0.000007384 -0.000085785 -0.000052900 28 1 -0.000029624 0.000000274 0.000033493 29 1 -0.000048838 -0.000052921 -0.000053699 30 1 -0.000018024 0.000108358 0.000083246 31 1 -0.000019462 0.000017071 0.000046110 32 1 0.000080721 0.000006024 -0.000052572 33 1 0.000105080 -0.000036017 -0.000071818 34 1 0.000075884 -0.000064051 -0.000100227 35 1 0.000016124 -0.000012389 -0.000033534 36 1 -0.000009576 0.000046550 0.000009825 37 1 -0.000038303 -0.000076235 -0.000043818 38 1 -0.000031048 0.000001167 0.000013571 39 1 -0.000002740 -0.000013638 -0.000010106 40 1 -0.000028120 -0.000029305 0.000024649 41 1 -0.000130900 -0.000029725 -0.000010119 42 1 0.000068892 0.000053761 0.000046827 43 1 -0.000044732 0.000003579 0.000072790 44 1 -0.000009555 -0.000010922 0.000009157 45 1 0.000002361 -0.000111292 -0.000003245 46 1 0.000068963 0.000085324 0.000026834 47 1 0.000041720 -0.000001051 0.000037617 48 1 0.000023259 -0.000019929 -0.000035095 49 1 -0.000029970 0.000038686 -0.000034556 50 1 -0.000016405 0.000089558 0.000012806 51 1 0.000144818 0.000006698 -0.000027530 52 1 0.000068898 -0.000001217 -0.000012600 53 1 -0.000016249 0.000055259 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396965 RMS 0.000100386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325125 RMS 0.000071400 Search for a local minimum. Step number 17 out of a maximum of 318 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 14 15 16 17 DE= -1.72D-05 DEPred=-1.53D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 4.8291D-01 1.4901D-01 Trust test= 1.12D+00 RLast= 4.97D-02 DXMaxT set to 2.87D-01 ITU= 1 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00068 0.00215 0.00238 0.00287 0.00296 Eigenvalues --- 0.00407 0.00544 0.00658 0.00940 0.01116 Eigenvalues --- 0.01224 0.01467 0.01706 0.01806 0.02088 Eigenvalues --- 0.02497 0.02700 0.02886 0.03003 0.03317 Eigenvalues --- 0.03421 0.03652 0.03716 0.04077 0.04176 Eigenvalues --- 0.04250 0.04373 0.04611 0.04627 0.04760 Eigenvalues --- 0.04899 0.04919 0.05047 0.05117 0.05218 Eigenvalues --- 0.05259 0.05265 0.05296 0.05377 0.05540 Eigenvalues --- 0.05592 0.05619 0.05704 0.05821 0.05919 Eigenvalues --- 0.05967 0.06065 0.06260 0.06441 0.06522 Eigenvalues --- 0.06710 0.07069 0.07535 0.07849 0.08070 Eigenvalues --- 0.08140 0.08249 0.08319 0.08485 0.08645 Eigenvalues --- 0.08783 0.09227 0.09827 0.10077 0.10126 Eigenvalues --- 0.10308 0.10520 0.10649 0.10781 0.10996 Eigenvalues --- 0.11082 0.11237 0.11505 0.12480 0.12649 Eigenvalues --- 0.12854 0.15084 0.15658 0.15875 0.15900 Eigenvalues --- 0.15980 0.15989 0.15999 0.16010 0.16024 Eigenvalues --- 0.16122 0.16428 0.16823 0.17918 0.18647 Eigenvalues --- 0.19299 0.20320 0.20500 0.20761 0.21407 Eigenvalues --- 0.21788 0.22022 0.22365 0.24391 0.24451 Eigenvalues --- 0.24701 0.25187 0.25225 0.25459 0.26101 Eigenvalues --- 0.26632 0.26652 0.27120 0.27593 0.27795 Eigenvalues --- 0.27909 0.28683 0.28943 0.29240 0.29735 Eigenvalues --- 0.29820 0.30176 0.31303 0.32421 0.32708 Eigenvalues --- 0.33392 0.33537 0.33668 0.33739 0.33890 Eigenvalues --- 0.33900 0.33936 0.33963 0.33997 0.34035 Eigenvalues --- 0.34052 0.34066 0.34082 0.34101 0.34158 Eigenvalues --- 0.34183 0.34212 0.34227 0.34265 0.34313 Eigenvalues --- 0.34348 0.34357 0.34474 0.34592 0.34774 Eigenvalues --- 0.34946 0.35123 0.36072 0.36688 0.37357 Eigenvalues --- 0.40628 0.54509 0.86342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.07364873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21811 -0.00108 -0.37818 0.16115 Iteration 1 RMS(Cart)= 0.00453201 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86929 0.00001 0.00016 0.00037 0.00053 2.86982 R2 2.94214 -0.00016 -0.00033 -0.00047 -0.00080 2.94134 R3 2.05655 0.00006 -0.00001 -0.00006 -0.00008 2.05648 R4 2.07208 -0.00004 -0.00007 -0.00007 -0.00014 2.07194 R5 2.53042 -0.00001 0.00005 0.00015 0.00020 2.53063 R6 2.88527 -0.00016 -0.00013 -0.00019 -0.00032 2.88495 R7 2.05040 0.00011 0.00001 0.00015 0.00016 2.05056 R8 2.83687 -0.00016 -0.00008 -0.00016 -0.00024 2.83664 R9 2.95335 -0.00004 0.00031 0.00000 0.00031 2.95366 R10 2.92295 -0.00003 0.00019 -0.00029 -0.00011 2.92285 R11 2.06586 -0.00002 -0.00007 0.00000 -0.00006 2.06579 R12 2.06840 0.00006 0.00006 -0.00002 0.00004 2.06844 R13 2.92917 -0.00024 -0.00019 -0.00065 -0.00084 2.92832 R14 2.06562 0.00007 -0.00005 0.00011 0.00006 2.06568 R15 2.06442 -0.00005 0.00002 0.00002 0.00004 2.06446 R16 2.96743 -0.00023 -0.00035 -0.00031 -0.00067 2.96677 R17 2.07248 0.00003 -0.00002 0.00004 0.00003 2.07251 R18 2.92567 -0.00003 0.00000 0.00008 0.00008 2.92575 R19 2.89804 0.00003 0.00021 0.00004 0.00024 2.89828 R20 2.99795 -0.00024 0.00001 -0.00038 -0.00037 2.99758 R21 2.05947 -0.00008 -0.00006 -0.00004 -0.00009 2.05937 R22 2.06586 -0.00002 -0.00005 0.00000 -0.00005 2.06581 R23 3.02790 -0.00031 0.00023 -0.00075 -0.00053 3.02738 R24 2.99620 0.00013 -0.00020 0.00029 0.00010 2.99629 R25 2.06627 0.00005 0.00016 0.00004 0.00020 2.06647 R26 2.96503 -0.00016 0.00017 -0.00032 -0.00015 2.96487 R27 2.31650 -0.00011 0.00007 -0.00004 0.00003 2.31653 R28 2.91096 -0.00014 0.00004 -0.00022 -0.00019 2.91077 R29 2.95617 0.00002 0.00018 0.00023 0.00040 2.95658 R30 2.06895 -0.00003 -0.00001 -0.00004 -0.00005 2.06890 R31 2.07040 0.00004 0.00001 0.00007 0.00008 2.07048 R32 2.06291 0.00007 0.00002 0.00001 0.00002 2.06293 R33 2.07082 -0.00001 0.00002 -0.00002 0.00000 2.07083 R34 2.07069 -0.00001 -0.00004 0.00001 -0.00003 2.07067 R35 2.05698 -0.00001 -0.00001 -0.00004 -0.00005 2.05693 R36 2.90051 -0.00013 -0.00009 0.00009 0.00000 2.90051 R37 3.55837 0.00006 -0.00059 0.00113 0.00053 3.55890 R38 3.56938 0.00004 0.00002 -0.00008 -0.00006 3.56931 R39 2.92355 -0.00017 -0.00030 -0.00030 -0.00060 2.92295 R40 2.06583 0.00009 0.00016 0.00004 0.00020 2.06603 R41 2.06760 0.00005 -0.00008 0.00017 0.00009 2.06769 R42 2.92260 0.00003 0.00005 0.00028 0.00033 2.92293 R43 2.06603 0.00000 -0.00004 0.00001 -0.00002 2.06601 R44 2.06853 -0.00001 0.00003 -0.00005 -0.00002 2.06851 R45 2.06262 -0.00003 -0.00015 0.00005 -0.00010 2.06252 R46 2.06730 0.00007 0.00009 0.00006 0.00015 2.06745 R47 2.05968 0.00005 0.00000 0.00009 0.00009 2.05977 R48 2.05444 0.00003 -0.00010 0.00011 0.00001 2.05445 R49 2.07072 0.00004 0.00001 0.00008 0.00009 2.07081 R50 3.45803 -0.00012 -0.00043 -0.00006 -0.00049 3.45754 R51 2.87898 -0.00001 0.00034 -0.00056 -0.00020 2.87878 R52 2.06670 0.00001 -0.00008 0.00014 0.00006 2.06676 R53 2.06613 0.00006 0.00008 0.00002 0.00009 2.06622 R54 3.47344 -0.00007 0.00040 -0.00066 -0.00026 3.47319 R55 2.06708 0.00000 -0.00010 0.00007 -0.00003 2.06705 R56 2.06456 0.00003 0.00003 0.00004 0.00007 2.06463 A1 1.80521 -0.00007 0.00015 0.00004 0.00018 1.80539 A2 1.97039 0.00000 -0.00026 -0.00069 -0.00095 1.96944 A3 1.93356 0.00005 0.00060 0.00087 0.00147 1.93503 A4 1.96861 0.00001 -0.00095 -0.00073 -0.00168 1.96694 A5 1.93800 0.00003 0.00042 0.00057 0.00099 1.93899 A6 1.85046 -0.00001 0.00007 -0.00001 0.00006 1.85052 A7 2.19104 -0.00011 -0.00027 -0.00070 -0.00097 2.19007 A8 1.86247 -0.00005 0.00007 0.00021 0.00027 1.86274 A9 2.17197 0.00017 0.00027 0.00048 0.00076 2.17273 A10 2.06624 0.00008 0.00023 0.00010 0.00032 2.06657 A11 2.17595 -0.00025 -0.00071 -0.00054 -0.00125 2.17470 A12 2.03429 0.00016 0.00040 0.00040 0.00080 2.03509 A13 2.12030 -0.00013 0.00002 -0.00082 -0.00081 2.11949 A14 1.88394 0.00000 -0.00013 -0.00004 -0.00017 1.88376 A15 1.87117 0.00004 -0.00008 0.00014 0.00006 1.87123 A16 1.80231 0.00008 -0.00017 0.00037 0.00020 1.80251 A17 1.90520 0.00001 0.00011 0.00013 0.00024 1.90543 A18 1.86658 0.00002 0.00030 0.00037 0.00067 1.86725 A19 1.82522 0.00008 -0.00013 0.00003 -0.00010 1.82513 A20 1.94051 0.00001 -0.00030 0.00005 -0.00025 1.94027 A21 1.96369 -0.00005 0.00007 -0.00007 0.00001 1.96370 A22 1.92653 -0.00006 -0.00037 -0.00050 -0.00087 1.92566 A23 1.95070 -0.00002 0.00029 0.00032 0.00061 1.95130 A24 1.85890 0.00004 0.00041 0.00014 0.00055 1.85945 A25 1.96840 0.00005 -0.00017 -0.00016 -0.00032 1.96807 A26 1.98980 -0.00007 0.00017 -0.00029 -0.00013 1.98967 A27 1.84398 0.00001 -0.00011 -0.00003 -0.00014 1.84384 A28 1.79954 -0.00003 -0.00018 -0.00038 -0.00056 1.79898 A29 1.93462 0.00001 0.00012 0.00037 0.00049 1.93511 A30 1.92990 0.00004 0.00019 0.00053 0.00072 1.93062 A31 1.67416 0.00005 0.00008 0.00011 0.00019 1.67435 A32 1.95964 0.00000 -0.00036 0.00003 -0.00033 1.95932 A33 2.03346 -0.00006 0.00017 -0.00015 0.00002 2.03349 A34 1.92666 -0.00008 0.00031 -0.00013 0.00018 1.92685 A35 1.99452 -0.00003 -0.00038 -0.00007 -0.00044 1.99408 A36 1.87143 0.00012 0.00015 0.00018 0.00033 1.87176 A37 2.04796 -0.00010 0.00015 -0.00044 -0.00029 2.04767 A38 1.90566 0.00007 -0.00034 0.00024 -0.00010 1.90557 A39 1.91520 0.00014 0.00032 0.00058 0.00090 1.91610 A40 1.88824 -0.00001 0.00022 -0.00048 -0.00026 1.88798 A41 1.85293 -0.00012 -0.00020 -0.00019 -0.00039 1.85254 A42 1.84270 0.00002 -0.00017 0.00035 0.00018 1.84288 A43 2.11459 0.00002 0.00006 -0.00001 0.00004 2.11463 A44 1.91006 0.00008 -0.00004 0.00023 0.00019 1.91025 A45 1.83447 -0.00007 0.00029 0.00026 0.00055 1.83502 A46 1.95735 -0.00010 -0.00022 -0.00018 -0.00041 1.95695 A47 1.80239 0.00001 -0.00043 -0.00026 -0.00070 1.80169 A48 1.81181 0.00007 0.00045 -0.00004 0.00041 1.81222 A49 2.17221 -0.00033 -0.00042 -0.00075 -0.00117 2.17104 A50 2.05190 0.00024 0.00006 0.00017 0.00023 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0.00074 0.00335 2.51872 D157 0.49091 0.00002 0.00263 0.00063 0.00326 0.49417 D158 0.59744 -0.00001 -0.00166 0.00001 -0.00165 0.59579 D159 -1.53122 0.00001 -0.00213 -0.00003 -0.00215 -1.53338 D160 2.73402 -0.00003 -0.00241 -0.00022 -0.00263 2.73139 D161 2.72406 -0.00004 -0.00215 -0.00073 -0.00288 2.72118 D162 0.59539 -0.00002 -0.00262 -0.00076 -0.00338 0.59201 D163 -1.42255 -0.00006 -0.00290 -0.00096 -0.00386 -1.42641 D164 -1.53140 -0.00001 -0.00197 -0.00052 -0.00249 -1.53389 D165 2.62312 0.00000 -0.00243 -0.00055 -0.00299 2.62014 D166 0.60518 -0.00003 -0.00271 -0.00075 -0.00346 0.60172 D167 0.83672 0.00005 0.00333 -0.00443 -0.00111 0.83560 D168 2.93483 0.00004 0.00286 -0.00414 -0.00128 2.93355 D169 -1.28359 0.00004 0.00278 -0.00345 -0.00067 -1.28426 D170 -0.84914 -0.00014 0.00077 -0.00313 -0.00236 -0.85149 D171 -2.91146 -0.00002 0.00004 -0.00209 -0.00205 -2.91351 D172 1.24934 -0.00007 0.00020 -0.00287 -0.00266 1.24668 D173 -2.89805 -0.00006 0.00078 -0.00317 -0.00239 -2.90044 D174 1.32281 0.00006 0.00004 -0.00213 -0.00208 1.32073 D175 -0.79958 0.00001 0.00021 -0.00290 -0.00269 -0.80227 D176 1.26141 -0.00011 0.00121 -0.00392 -0.00271 1.25870 D177 -0.80091 0.00001 0.00047 -0.00287 -0.00240 -0.80331 D178 -2.92330 -0.00004 0.00064 -0.00365 -0.00301 -2.92631 D179 0.44227 0.00006 -0.00494 0.00952 0.00459 0.44687 D180 2.54341 0.00000 -0.00508 0.00928 0.00421 2.54762 D181 -1.66977 0.00004 -0.00482 0.00972 0.00490 -1.66487 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.027352 0.001800 NO RMS Displacement 0.004533 0.001200 NO Predicted change in Energy=-7.062743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.526740 -1.637176 0.975735 2 6 0 2.027128 -1.261266 -0.407947 3 6 0 1.257391 -0.885626 -1.437375 4 6 0 2.706427 1.432557 0.625598 5 6 0 2.422723 -0.791231 1.926660 6 6 0 3.322569 0.039906 0.977579 7 6 0 3.505129 -0.908755 -0.259935 8 1 0 1.741024 -0.515042 -2.335280 9 6 0 -0.239756 -0.787416 -1.390933 10 6 0 -0.864039 0.555935 -0.823597 11 6 0 1.546576 1.568488 -0.388581 12 6 0 0.027278 1.600416 0.001676 13 8 0 1.828877 1.912278 -1.530872 14 6 0 4.365489 -2.137301 0.124123 15 6 0 4.174992 -0.244758 -1.469333 16 6 0 -2.235180 0.234493 -0.095119 17 6 0 -2.741887 1.416298 0.743002 18 6 0 -1.737086 1.819602 1.847624 19 6 0 -0.269545 1.468903 1.507387 20 1 0 -1.164659 1.126438 -1.706752 21 6 0 -0.345772 3.052261 -0.446439 22 16 0 -2.202764 -1.267048 1.041147 23 6 0 -3.934745 -1.760644 0.718294 24 6 0 -4.143858 -1.743574 -0.790572 25 16 0 -3.501707 -0.149705 -1.442659 26 1 0 0.465569 -1.436813 1.110039 27 1 0 1.657998 -2.709929 1.160442 28 1 0 3.496048 2.049058 0.188050 29 1 0 2.416567 1.906258 1.568825 30 1 0 3.035159 -1.432320 2.566047 31 1 0 1.838699 -0.153282 2.594057 32 1 0 4.290843 0.254678 1.445682 33 1 0 -0.635192 -1.618804 -0.807812 34 1 0 -0.650137 -0.912378 -2.396427 35 1 0 4.446472 -2.813805 -0.732854 36 1 0 5.377227 -1.818355 0.398187 37 1 0 3.961518 -2.712512 0.959379 38 1 0 5.205147 0.029015 -1.215008 39 1 0 4.220045 -0.946261 -2.309886 40 1 0 3.656446 0.652859 -1.801268 41 1 0 -3.708575 1.159982 1.184722 42 1 0 -2.943364 2.251282 0.065195 43 1 0 -2.004323 1.317856 2.781489 44 1 0 -1.831958 2.894435 2.031756 45 1 0 -0.057556 0.450620 1.838148 46 1 0 0.388024 2.125106 2.085265 47 1 0 -0.134389 3.178962 -1.508197 48 1 0 -1.391507 3.292628 -0.271530 49 1 0 0.256633 3.780795 0.107801 50 1 0 -4.068724 -2.763961 1.132472 51 1 0 -4.624458 -1.077196 1.221001 52 1 0 -5.206320 -1.802832 -1.043830 53 1 0 -3.615178 -2.573332 -1.265623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4207649 0.1714079 0.1569345 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2555.3653501822 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2555.2837677483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000105 0.000071 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26036748. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1822 20. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 348 186. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86499626 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0067 D1PCM: C-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 -0.000099467 0.000063565 0.000001933 2 6 0.000141066 0.000035862 0.000084954 3 6 -0.000027089 -0.000052438 -0.000121413 4 6 0.000070659 0.000009114 0.000030379 5 6 0.000080321 0.000044059 0.000128419 6 6 -0.000135192 -0.000003167 -0.000141007 7 6 -0.000022351 -0.000060014 0.000018892 8 1 0.000002427 0.000028720 0.000016817 9 6 -0.000048560 0.000025927 0.000117605 10 6 0.000048107 0.000181700 -0.000108163 11 6 0.000066327 0.000031726 0.000031367 12 6 -0.000086183 -0.000037971 -0.000007053 13 8 -0.000041813 -0.000113719 -0.000072704 14 6 0.000029539 0.000009704 -0.000077632 15 6 0.000028975 -0.000006243 -0.000017668 16 6 0.000029703 -0.000000456 0.000084875 17 6 0.000026003 -0.000096449 0.000055537 18 6 0.000033673 -0.000024568 -0.000061737 19 6 0.000047461 0.000060448 0.000008237 20 1 -0.000038368 -0.000030870 -0.000022544 21 6 -0.000044732 0.000078107 0.000097063 22 16 -0.000176753 0.000108390 -0.000007739 23 6 0.000132954 -0.000120355 -0.000070935 24 6 -0.000090525 0.000152506 0.000077191 25 16 -0.000006634 -0.000208500 -0.000061141 26 1 0.000025768 -0.000036188 0.000069610 27 1 -0.000009231 -0.000037092 -0.000010146 28 1 -0.000003746 -0.000004398 0.000001338 29 1 -0.000013099 -0.000005608 0.000015979 30 1 -0.000011794 0.000050525 -0.000007191 31 1 -0.000020121 0.000042165 0.000018063 32 1 0.000023679 0.000011154 -0.000018910 33 1 0.000032545 -0.000061351 -0.000074747 34 1 0.000063543 0.000000103 -0.000038447 35 1 0.000004583 -0.000005411 -0.000018198 36 1 -0.000007245 0.000015359 0.000002622 37 1 -0.000029382 -0.000039960 -0.000030743 38 1 -0.000029495 -0.000008201 -0.000002146 39 1 -0.000007920 -0.000006485 0.000007127 40 1 -0.000008888 -0.000014893 0.000012440 41 1 -0.000105197 -0.000000598 0.000068308 42 1 0.000055631 0.000013075 0.000009118 43 1 -0.000006483 0.000028425 0.000012671 44 1 0.000000680 -0.000005491 0.000018993 45 1 0.000018759 -0.000063264 -0.000010915 46 1 -0.000013753 -0.000012994 -0.000004155 47 1 -0.000007433 -0.000004376 0.000036656 48 1 -0.000005387 -0.000048005 -0.000002187 49 1 -0.000017058 0.000016364 -0.000012382 50 1 -0.000006364 0.000092762 -0.000029607 51 1 0.000085143 0.000012158 -0.000007280 52 1 0.000096581 -0.000006485 0.000019580 53 1 -0.000023865 0.000003632 -0.000008983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208500 RMS 0.000059054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177283 RMS 0.000039214 Search for a local minimum. Step number 18 out of a maximum of 318 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 14 15 16 17 18 DE= -8.19D-06 DEPred=-7.06D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 4.8291D-01 1.2873D-01 Trust test= 1.16D+00 RLast= 4.29D-02 DXMaxT set to 2.87D-01 ITU= 1 1 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00068 0.00212 0.00237 0.00290 0.00299 Eigenvalues --- 0.00402 0.00526 0.00664 0.00919 0.01107 Eigenvalues --- 0.01145 0.01447 0.01711 0.01811 0.02078 Eigenvalues --- 0.02528 0.02672 0.03002 0.03158 0.03298 Eigenvalues --- 0.03414 0.03653 0.03705 0.04083 0.04200 Eigenvalues --- 0.04328 0.04384 0.04606 0.04631 0.04760 Eigenvalues --- 0.04893 0.04961 0.04996 0.05139 0.05189 Eigenvalues --- 0.05242 0.05283 0.05301 0.05388 0.05541 Eigenvalues --- 0.05604 0.05616 0.05727 0.05818 0.05949 Eigenvalues --- 0.05975 0.06078 0.06266 0.06476 0.06527 Eigenvalues --- 0.06666 0.07068 0.07525 0.07878 0.08045 Eigenvalues --- 0.08201 0.08252 0.08340 0.08478 0.08563 Eigenvalues --- 0.08881 0.09286 0.09734 0.10058 0.10083 Eigenvalues --- 0.10178 0.10540 0.10732 0.10801 0.11010 Eigenvalues --- 0.11103 0.11214 0.11704 0.12498 0.12553 Eigenvalues --- 0.12867 0.14930 0.15691 0.15882 0.15903 Eigenvalues --- 0.15981 0.15991 0.16001 0.16016 0.16038 Eigenvalues --- 0.16149 0.16286 0.16839 0.17841 0.18680 Eigenvalues --- 0.19248 0.20386 0.20460 0.20616 0.21287 Eigenvalues --- 0.21843 0.21961 0.22737 0.24350 0.24455 Eigenvalues --- 0.24748 0.25140 0.25233 0.25438 0.26096 Eigenvalues --- 0.26432 0.26840 0.27466 0.27621 0.27916 Eigenvalues --- 0.28030 0.28695 0.28936 0.29067 0.29311 Eigenvalues --- 0.29880 0.30289 0.30626 0.32172 0.32831 Eigenvalues --- 0.33409 0.33548 0.33671 0.33716 0.33848 Eigenvalues --- 0.33901 0.33925 0.33961 0.33993 0.34037 Eigenvalues --- 0.34051 0.34066 0.34080 0.34097 0.34133 Eigenvalues --- 0.34171 0.34185 0.34233 0.34277 0.34318 Eigenvalues --- 0.34347 0.34356 0.34468 0.34647 0.34835 Eigenvalues --- 0.34947 0.35078 0.35629 0.36505 0.37011 Eigenvalues --- 0.41872 0.54491 0.86150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.51638484D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01815 0.27643 -0.30621 -0.23026 0.24188 Iteration 1 RMS(Cart)= 0.00341499 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86982 -0.00002 0.00003 0.00009 0.00013 2.86994 R2 2.94134 0.00003 0.00003 0.00001 0.00004 2.94139 R3 2.05648 0.00001 -0.00007 0.00005 -0.00002 2.05645 R4 2.07194 0.00000 0.00001 -0.00003 -0.00003 2.07191 R5 2.53063 -0.00006 -0.00001 -0.00004 -0.00005 2.53057 R6 2.88495 -0.00008 -0.00010 -0.00012 -0.00022 2.88473 R7 2.05056 0.00002 0.00001 0.00003 0.00003 2.05059 R8 2.83664 -0.00002 0.00003 -0.00016 -0.00013 2.83651 R9 2.95366 0.00007 0.00023 0.00010 0.00033 2.95399 R10 2.92285 0.00004 0.00010 -0.00005 0.00005 2.92290 R11 2.06579 -0.00001 -0.00007 0.00002 -0.00006 2.06574 R12 2.06844 -0.00002 0.00000 -0.00003 -0.00003 2.06841 R13 2.92832 -0.00011 -0.00011 -0.00032 -0.00043 2.92790 R14 2.06568 0.00004 -0.00001 0.00008 0.00007 2.06575 R15 2.06446 -0.00004 0.00001 -0.00006 -0.00005 2.06441 R16 2.96677 -0.00002 -0.00014 0.00017 0.00003 2.96680 R17 2.07251 0.00002 0.00000 0.00004 0.00003 2.07254 R18 2.92575 -0.00004 -0.00004 -0.00004 -0.00009 2.92566 R19 2.89828 -0.00002 0.00006 -0.00004 0.00002 2.89830 R20 2.99758 -0.00006 -0.00016 0.00012 -0.00004 2.99754 R21 2.05937 0.00000 -0.00002 0.00005 0.00004 2.05941 R22 2.06581 -0.00001 -0.00007 -0.00005 -0.00012 2.06569 R23 3.02738 -0.00010 -0.00015 -0.00018 -0.00033 3.02705 R24 2.99629 -0.00002 -0.00006 -0.00045 -0.00051 2.99578 R25 2.06647 -0.00003 -0.00002 0.00001 -0.00001 2.06647 R26 2.96487 -0.00005 0.00007 -0.00005 0.00002 2.96489 R27 2.31653 -0.00009 -0.00010 -0.00001 -0.00010 2.31642 R28 2.91077 -0.00002 -0.00002 -0.00008 -0.00010 2.91067 R29 2.95658 -0.00011 -0.00011 -0.00004 -0.00015 2.95642 R30 2.06890 -0.00001 -0.00003 0.00001 -0.00003 2.06887 R31 2.07048 0.00001 0.00002 0.00000 0.00002 2.07050 R32 2.06293 0.00005 0.00003 0.00002 0.00005 2.06298 R33 2.07083 -0.00002 0.00000 -0.00003 -0.00004 2.07079 R34 2.07067 0.00001 -0.00001 0.00003 0.00002 2.07069 R35 2.05693 0.00000 -0.00001 -0.00001 -0.00002 2.05691 R36 2.90051 -0.00010 -0.00019 0.00018 0.00000 2.90050 R37 3.55890 0.00006 0.00001 -0.00001 -0.00002 3.55889 R38 3.56931 0.00005 0.00011 0.00050 0.00060 3.56992 R39 2.92295 0.00003 0.00002 0.00008 0.00010 2.92305 R40 2.06603 0.00003 0.00017 -0.00014 0.00003 2.06607 R41 2.06769 0.00005 0.00006 0.00005 0.00010 2.06779 R42 2.92293 0.00002 0.00022 -0.00007 0.00015 2.92308 R43 2.06601 0.00000 -0.00006 0.00003 -0.00003 2.06598 R44 2.06851 -0.00001 -0.00001 -0.00004 -0.00005 2.06847 R45 2.06252 -0.00004 -0.00006 0.00000 -0.00006 2.06246 R46 2.06745 -0.00001 0.00000 -0.00001 -0.00001 2.06744 R47 2.05977 0.00002 -0.00001 0.00002 0.00001 2.05978 R48 2.05445 0.00005 0.00001 0.00012 0.00013 2.05458 R49 2.07081 0.00001 0.00001 0.00003 0.00004 2.07085 R50 3.45754 -0.00005 -0.00035 0.00013 -0.00022 3.45732 R51 2.87878 0.00000 0.00000 0.00009 0.00009 2.87887 R52 2.06676 0.00000 0.00001 0.00000 0.00001 2.06677 R53 2.06622 0.00002 0.00010 -0.00007 0.00004 2.06626 R54 3.47319 -0.00008 0.00018 0.00003 0.00021 3.47340 R55 2.06705 0.00000 -0.00003 0.00005 0.00002 2.06707 R56 2.06463 0.00000 0.00009 -0.00013 -0.00004 2.06459 A1 1.80539 -0.00002 -0.00003 -0.00008 -0.00011 1.80528 A2 1.96944 -0.00004 -0.00046 -0.00024 -0.00070 1.96874 A3 1.93503 0.00001 0.00044 0.00013 0.00057 1.93560 A4 1.96694 0.00006 -0.00017 0.00015 -0.00002 1.96691 A5 1.93899 0.00002 0.00032 0.00011 0.00043 1.93942 A6 1.85052 -0.00002 -0.00007 -0.00007 -0.00013 1.85038 A7 2.19007 0.00003 -0.00012 -0.00007 -0.00020 2.18987 A8 1.86274 -0.00004 -0.00018 0.00011 -0.00007 1.86267 A9 2.17273 0.00001 0.00036 -0.00012 0.00024 2.17297 A10 2.06657 -0.00006 -0.00006 -0.00019 -0.00025 2.06632 A11 2.17470 0.00009 -0.00022 0.00047 0.00025 2.17495 A12 2.03509 -0.00003 0.00025 -0.00023 0.00002 2.03511 A13 2.11949 0.00000 0.00010 0.00023 0.00033 2.11982 A14 1.88376 -0.00001 -0.00004 -0.00012 -0.00016 1.88361 A15 1.87123 0.00000 -0.00018 -0.00002 -0.00020 1.87104 A16 1.80251 0.00001 -0.00019 0.00017 -0.00001 1.80250 A17 1.90543 0.00000 0.00005 -0.00020 -0.00015 1.90528 A18 1.86725 0.00001 0.00031 -0.00009 0.00022 1.86747 A19 1.82513 0.00003 -0.00003 0.00008 0.00005 1.82518 A20 1.94027 0.00001 -0.00012 0.00018 0.00006 1.94032 A21 1.96370 -0.00001 0.00010 0.00001 0.00011 1.96380 A22 1.92566 -0.00001 -0.00033 -0.00004 -0.00037 1.92530 A23 1.95130 -0.00002 0.00018 -0.00003 0.00015 1.95145 A24 1.85945 0.00000 0.00019 -0.00020 -0.00001 1.85944 A25 1.96807 0.00008 0.00032 0.00026 0.00058 1.96866 A26 1.98967 -0.00004 -0.00003 0.00016 0.00013 1.98980 A27 1.84384 -0.00001 -0.00023 -0.00010 -0.00033 1.84351 A28 1.79898 -0.00005 -0.00031 -0.00022 -0.00053 1.79845 A29 1.93511 -0.00001 0.00018 -0.00014 0.00004 1.93515 A30 1.93062 0.00003 0.00010 0.00004 0.00013 1.93076 A31 1.67435 0.00004 0.00003 0.00000 0.00003 1.67438 A32 1.95932 -0.00001 -0.00015 -0.00001 -0.00016 1.95915 A33 2.03349 -0.00004 -0.00001 -0.00010 -0.00011 2.03337 A34 1.92685 -0.00006 -0.00020 -0.00024 -0.00044 1.92640 A35 1.99408 0.00000 -0.00004 0.00038 0.00034 1.99442 A36 1.87176 0.00007 0.00031 -0.00003 0.00028 1.87204 A37 2.04767 -0.00001 -0.00001 -0.00010 -0.00011 2.04755 A38 1.90557 0.00008 0.00030 0.00046 0.00076 1.90632 A39 1.91610 0.00002 0.00036 -0.00029 0.00008 1.91618 A40 1.88798 -0.00005 -0.00055 -0.00003 -0.00058 1.88740 A41 1.85254 -0.00006 -0.00029 -0.00014 -0.00043 1.85211 A42 1.84288 0.00003 0.00020 0.00011 0.00030 1.84318 A43 2.11463 0.00004 0.00028 0.00026 0.00055 2.11518 A44 1.91025 0.00000 -0.00011 -0.00020 -0.00031 1.90994 A45 1.83502 -0.00004 0.00015 0.00005 0.00020 1.83522 A46 1.95695 -0.00001 0.00023 -0.00024 -0.00001 1.95693 A47 1.80169 0.00002 -0.00035 0.00042 0.00006 1.80176 A48 1.81222 -0.00001 -0.00033 -0.00032 -0.00064 1.81158 A49 2.17104 0.00009 0.00001 0.00001 0.00003 2.17107 A50 2.05213 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-1.64931 D156 2.51872 0.00002 0.00066 -0.00102 -0.00036 2.51836 D157 0.49417 0.00000 0.00067 -0.00134 -0.00067 0.49349 D158 0.59579 -0.00001 -0.00064 0.00137 0.00073 0.59652 D159 -1.53338 0.00000 -0.00086 0.00166 0.00080 -1.53258 D160 2.73139 0.00001 -0.00093 0.00164 0.00071 2.73210 D161 2.72118 -0.00002 -0.00113 0.00148 0.00035 2.72152 D162 0.59201 -0.00001 -0.00135 0.00176 0.00042 0.59243 D163 -1.42641 0.00001 -0.00142 0.00175 0.00033 -1.42608 D164 -1.53389 -0.00001 -0.00104 0.00155 0.00051 -1.53338 D165 2.62014 0.00000 -0.00126 0.00184 0.00057 2.62071 D166 0.60172 0.00001 -0.00134 0.00182 0.00049 0.60220 D167 0.83560 0.00006 0.00392 0.00116 0.00508 0.84069 D168 2.93355 0.00007 0.00339 0.00191 0.00529 2.93884 D169 -1.28426 0.00004 0.00403 0.00166 0.00568 -1.27858 D170 -0.85149 -0.00013 -0.00361 0.00116 -0.00245 -0.85394 D171 -2.91351 -0.00001 -0.00269 0.00130 -0.00139 -2.91490 D172 1.24668 -0.00005 -0.00321 0.00093 -0.00228 1.24440 D173 -2.90044 -0.00005 -0.00263 0.00075 -0.00189 -2.90232 D174 1.32073 0.00007 -0.00171 0.00089 -0.00082 1.31991 D175 -0.80227 0.00003 -0.00223 0.00052 -0.00172 -0.80398 D176 1.25870 -0.00010 -0.00345 0.00051 -0.00294 1.25576 D177 -0.80331 0.00002 -0.00253 0.00065 -0.00188 -0.80519 D178 -2.92631 -0.00002 -0.00305 0.00027 -0.00277 -2.92908 D179 0.44687 0.00004 0.00116 -0.00290 -0.00173 0.44514 D180 2.54762 0.00003 0.00036 -0.00231 -0.00195 2.54567 D181 -1.66487 0.00001 0.00101 -0.00268 -0.00168 -1.66655 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.024729 0.001800 NO RMS Displacement 0.003416 0.001200 NO Predicted change in Energy=-3.398855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.526097 -1.639133 0.972405 2 6 0 2.027636 -1.260241 -0.410120 3 6 0 1.258524 -0.882595 -1.439244 4 6 0 2.704738 1.431423 0.629993 5 6 0 2.422257 -0.796122 1.925803 6 6 0 3.321528 0.038198 0.979343 7 6 0 3.505334 -0.907851 -0.260007 8 1 0 1.742929 -0.510132 -2.335974 9 6 0 -0.238623 -0.784844 -1.394005 10 6 0 -0.863587 0.557162 -0.824295 11 6 0 1.546269 1.569554 -0.385509 12 6 0 0.026434 1.601105 0.002720 13 8 0 1.829934 1.915416 -1.526779 14 6 0 4.365177 -2.137032 0.122991 15 6 0 4.176203 -0.241685 -1.467666 16 6 0 -2.234344 0.233330 -0.096746 17 6 0 -2.743697 1.414533 0.740619 18 6 0 -1.740578 1.819541 1.846220 19 6 0 -0.272304 1.469612 1.507998 20 1 0 -1.165211 1.128931 -1.706284 21 6 0 -0.346361 3.052821 -0.445742 22 16 0 -2.199934 -1.267968 1.039770 23 6 0 -3.934322 -1.755827 0.721822 24 6 0 -4.144722 -1.744349 -0.786967 25 16 0 -3.500014 -0.153716 -1.444724 26 1 0 0.465076 -1.437564 1.105998 27 1 0 1.655483 -2.712482 1.154874 28 1 0 3.494630 2.049550 0.195312 29 1 0 2.413036 1.902217 1.574086 30 1 0 3.035355 -1.439151 2.562669 31 1 0 1.838445 -0.160649 2.595701 32 1 0 4.289389 0.252852 1.448396 33 1 0 -0.635172 -1.617207 -0.812999 34 1 0 -0.648041 -0.907071 -2.400157 35 1 0 4.448114 -2.811425 -0.735441 36 1 0 5.376297 -1.818656 0.400033 37 1 0 3.959215 -2.714339 0.955866 38 1 0 5.206170 0.031459 -1.211988 39 1 0 4.221878 -0.941787 -2.309367 40 1 0 3.657817 0.656407 -1.798536 41 1 0 -3.710337 1.156409 1.181433 42 1 0 -2.945702 2.249071 0.062332 43 1 0 -2.008337 1.317914 2.779981 44 1 0 -1.836569 2.894377 2.029603 45 1 0 -0.060550 0.451466 1.839228 46 1 0 0.384197 2.126221 2.086616 47 1 0 -0.133296 3.179745 -1.507142 48 1 0 -1.392550 3.292649 -0.272371 49 1 0 0.254859 3.781422 0.109734 50 1 0 -4.071381 -2.756640 1.141038 51 1 0 -4.620484 -1.066952 1.222016 52 1 0 -5.207450 -1.801675 -1.039597 53 1 0 -3.618068 -2.576941 -1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4207691 0.1714415 0.1569529 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2555.4646125784 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2555.3830294975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000270 0.000113 -0.000105 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2521 218. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2942 2827. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86499949 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0067 D1PCM: C-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 -0.000019366 0.000008264 -0.000016691 2 6 0.000035539 0.000016072 0.000037706 3 6 -0.000047022 -0.000001105 -0.000058476 4 6 -0.000010612 -0.000031881 0.000015041 5 6 0.000044028 -0.000015749 0.000039266 6 6 -0.000023897 0.000006759 -0.000053135 7 6 0.000036082 -0.000030246 0.000032427 8 1 0.000005515 0.000002868 0.000009087 9 6 0.000018595 0.000007410 0.000055635 10 6 -0.000020760 0.000018408 -0.000090043 11 6 0.000003715 0.000037166 -0.000007195 12 6 0.000011395 -0.000004732 0.000022358 13 8 -0.000009947 -0.000026129 -0.000011610 14 6 0.000012333 0.000010471 -0.000015225 15 6 -0.000024410 0.000002762 -0.000020596 16 6 0.000054435 0.000039680 0.000024736 17 6 -0.000008627 -0.000038975 0.000042643 18 6 -0.000015601 0.000011637 -0.000013558 19 6 0.000034671 0.000024334 0.000012254 20 1 -0.000015169 0.000004995 0.000014264 21 6 -0.000026697 0.000030753 0.000024299 22 16 -0.000033619 -0.000009079 -0.000052579 23 6 -0.000003102 -0.000057397 0.000028927 24 6 -0.000015446 0.000053167 -0.000020177 25 16 -0.000003731 -0.000070831 -0.000021935 26 1 0.000009855 -0.000014016 0.000016273 27 1 -0.000002420 -0.000009024 0.000002992 28 1 0.000006726 0.000006658 0.000002737 29 1 0.000002166 0.000009603 0.000006569 30 1 0.000002805 0.000005570 -0.000023449 31 1 -0.000004799 -0.000008655 -0.000016922 32 1 0.000002889 0.000006320 -0.000001615 33 1 0.000012949 -0.000010912 -0.000007278 34 1 0.000020210 0.000012143 0.000009325 35 1 -0.000002997 0.000000583 -0.000004993 36 1 -0.000006961 0.000004673 -0.000001850 37 1 -0.000008163 0.000004077 0.000003250 38 1 -0.000004045 -0.000004150 -0.000004910 39 1 -0.000005471 -0.000003634 0.000004162 40 1 0.000009439 -0.000000451 -0.000013187 41 1 -0.000003204 0.000020948 0.000023570 42 1 0.000013802 -0.000001327 0.000001130 43 1 0.000004060 0.000013307 -0.000014383 44 1 0.000002442 0.000000221 0.000008613 45 1 -0.000018570 0.000019829 0.000010218 46 1 -0.000012158 -0.000011698 -0.000007342 47 1 -0.000005969 -0.000012924 0.000012423 48 1 -0.000005424 -0.000030058 0.000013453 49 1 -0.000004784 0.000000188 0.000001548 50 1 0.000007106 0.000012909 -0.000009856 51 1 0.000002564 0.000006001 -0.000004792 52 1 0.000019040 0.000002125 0.000013859 53 1 -0.000009388 -0.000006925 0.000003033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090043 RMS 0.000022137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057532 RMS 0.000015032 Search for a local minimum. Step number 19 out of a maximum of 318 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 14 15 16 17 18 19 DE= -3.23D-06 DEPred=-3.40D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.8291D-01 7.3606D-02 Trust test= 9.51D-01 RLast= 2.45D-02 DXMaxT set to 2.87D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00084 0.00219 0.00236 0.00288 0.00322 Eigenvalues --- 0.00423 0.00470 0.00668 0.00921 0.01137 Eigenvalues --- 0.01152 0.01456 0.01714 0.01810 0.02075 Eigenvalues --- 0.02536 0.02735 0.03012 0.03194 0.03336 Eigenvalues --- 0.03408 0.03656 0.03703 0.04081 0.04188 Eigenvalues --- 0.04295 0.04367 0.04598 0.04661 0.04761 Eigenvalues --- 0.04847 0.04939 0.04987 0.05078 0.05169 Eigenvalues --- 0.05256 0.05290 0.05307 0.05389 0.05544 Eigenvalues --- 0.05584 0.05619 0.05741 0.05803 0.05923 Eigenvalues --- 0.05971 0.06076 0.06274 0.06462 0.06535 Eigenvalues --- 0.06620 0.07069 0.07522 0.07860 0.08012 Eigenvalues --- 0.08194 0.08253 0.08349 0.08442 0.08501 Eigenvalues --- 0.08907 0.09242 0.09607 0.10052 0.10145 Eigenvalues --- 0.10218 0.10531 0.10693 0.10824 0.10952 Eigenvalues --- 0.11029 0.11244 0.11576 0.12496 0.12548 Eigenvalues --- 0.12873 0.15249 0.15695 0.15876 0.15908 Eigenvalues --- 0.15987 0.15992 0.15998 0.16009 0.16048 Eigenvalues --- 0.16150 0.16168 0.16905 0.17742 0.18698 Eigenvalues --- 0.19353 0.20097 0.20472 0.20780 0.21181 Eigenvalues --- 0.21873 0.21981 0.22920 0.24262 0.24468 Eigenvalues --- 0.24785 0.25078 0.25223 0.25611 0.25955 Eigenvalues --- 0.26361 0.26865 0.27415 0.27602 0.27725 Eigenvalues --- 0.27956 0.28527 0.28939 0.29047 0.29349 Eigenvalues --- 0.29941 0.30194 0.30459 0.32078 0.32829 Eigenvalues --- 0.33398 0.33537 0.33668 0.33769 0.33835 Eigenvalues --- 0.33903 0.33925 0.33964 0.33998 0.34034 Eigenvalues --- 0.34053 0.34066 0.34072 0.34097 0.34119 Eigenvalues --- 0.34164 0.34187 0.34231 0.34280 0.34312 Eigenvalues --- 0.34350 0.34356 0.34476 0.34603 0.34770 Eigenvalues --- 0.35027 0.35149 0.35449 0.36445 0.36839 Eigenvalues --- 0.40622 0.54444 0.86072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.27374631D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89096 0.24321 -0.13373 -0.09986 0.09941 Iteration 1 RMS(Cart)= 0.00150330 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86994 0.00000 0.00000 -0.00005 -0.00006 2.86989 R2 2.94139 0.00002 0.00004 -0.00003 0.00001 2.94140 R3 2.05645 0.00001 -0.00002 0.00003 0.00000 2.05646 R4 2.07191 0.00000 0.00002 -0.00001 0.00001 2.07192 R5 2.53057 -0.00004 0.00000 -0.00006 -0.00006 2.53051 R6 2.88473 -0.00001 0.00000 -0.00005 -0.00005 2.88468 R7 2.05059 0.00001 0.00002 0.00002 0.00003 2.05063 R8 2.83651 -0.00001 0.00003 -0.00001 0.00001 2.83652 R9 2.95399 -0.00004 -0.00005 -0.00004 -0.00010 2.95390 R10 2.92290 -0.00004 -0.00007 -0.00008 -0.00015 2.92275 R11 2.06574 0.00001 0.00000 0.00002 0.00003 2.06577 R12 2.06841 -0.00001 -0.00002 0.00000 -0.00002 2.06839 R13 2.92790 -0.00001 -0.00001 -0.00002 -0.00003 2.92786 R14 2.06575 0.00001 0.00002 0.00001 0.00003 2.06578 R15 2.06441 0.00002 0.00001 0.00003 0.00004 2.06445 R16 2.96680 0.00000 0.00002 0.00003 0.00004 2.96684 R17 2.07254 0.00001 0.00001 0.00001 0.00002 2.07256 R18 2.92566 0.00001 0.00001 0.00001 0.00002 2.92569 R19 2.89830 -0.00003 -0.00004 -0.00006 -0.00010 2.89820 R20 2.99754 0.00000 -0.00010 0.00011 0.00002 2.99756 R21 2.05941 -0.00001 0.00000 0.00000 0.00001 2.05942 R22 2.06569 0.00001 0.00000 0.00001 0.00002 2.06571 R23 3.02705 -0.00003 -0.00017 -0.00005 -0.00022 3.02683 R24 2.99578 0.00003 0.00013 -0.00014 -0.00002 2.99576 R25 2.06647 -0.00001 -0.00005 0.00001 -0.00004 2.06643 R26 2.96489 -0.00003 -0.00008 -0.00007 -0.00015 2.96475 R27 2.31642 -0.00002 -0.00004 0.00001 -0.00003 2.31640 R28 2.91067 -0.00001 -0.00004 -0.00003 -0.00006 2.91061 R29 2.95642 -0.00005 -0.00004 -0.00010 -0.00014 2.95629 R30 2.06887 0.00000 -0.00001 0.00001 0.00000 2.06887 R31 2.07050 0.00000 0.00001 -0.00001 0.00000 2.07051 R32 2.06298 0.00000 0.00000 0.00002 0.00002 2.06300 R33 2.07079 0.00000 -0.00001 -0.00001 -0.00002 2.07077 R34 2.07069 0.00001 0.00001 0.00001 0.00002 2.07070 R35 2.05691 0.00001 0.00000 0.00003 0.00003 2.05694 R36 2.90050 -0.00005 -0.00001 -0.00005 -0.00006 2.90044 R37 3.55889 0.00003 0.00033 0.00007 0.00041 3.55929 R38 3.56992 0.00003 -0.00005 0.00018 0.00013 3.57005 R39 2.92305 0.00003 0.00004 0.00013 0.00017 2.92322 R40 2.06607 -0.00002 0.00000 -0.00005 -0.00005 2.06602 R41 2.06779 0.00001 0.00005 0.00000 0.00005 2.06784 R42 2.92308 0.00000 0.00007 -0.00006 0.00001 2.92309 R43 2.06598 0.00001 0.00000 0.00001 0.00001 2.06599 R44 2.06847 0.00000 -0.00001 -0.00001 -0.00002 2.06845 R45 2.06246 0.00003 0.00004 0.00002 0.00006 2.06252 R46 2.06744 -0.00001 -0.00002 0.00000 -0.00002 2.06742 R47 2.05978 0.00000 0.00001 0.00000 0.00001 2.05979 R48 2.05458 0.00002 0.00003 0.00004 0.00007 2.05465 R49 2.07085 0.00000 0.00001 -0.00001 0.00000 2.07085 R50 3.45732 0.00001 0.00004 0.00003 0.00007 3.45739 R51 2.87887 -0.00002 -0.00019 0.00005 -0.00013 2.87874 R52 2.06677 -0.00001 0.00004 -0.00006 -0.00001 2.06676 R53 2.06626 0.00000 0.00001 0.00001 0.00001 2.06627 R54 3.47340 -0.00001 -0.00017 -0.00005 -0.00023 3.47317 R55 2.06707 0.00000 0.00003 -0.00002 0.00001 2.06708 R56 2.06459 0.00000 0.00003 -0.00001 0.00001 2.06460 A1 1.80528 0.00000 -0.00004 -0.00005 -0.00009 1.80519 A2 1.96874 -0.00002 -0.00008 -0.00026 -0.00035 1.96840 A3 1.93560 0.00000 0.00001 0.00014 0.00016 1.93575 A4 1.96691 0.00001 0.00013 -0.00004 0.00009 1.96700 A5 1.93942 0.00001 0.00000 0.00021 0.00022 1.93963 A6 1.85038 0.00000 -0.00003 0.00001 -0.00002 1.85037 A7 2.18987 -0.00005 -0.00003 -0.00024 -0.00027 2.18960 A8 1.86267 0.00001 -0.00004 0.00004 0.00000 1.86268 A9 2.17297 0.00004 0.00007 0.00011 0.00018 2.17316 A10 2.06632 0.00001 -0.00004 0.00000 -0.00004 2.06628 A11 2.17495 -0.00001 0.00004 0.00006 0.00009 2.17504 A12 2.03511 0.00000 0.00001 -0.00008 -0.00006 2.03504 A13 2.11982 -0.00002 -0.00011 -0.00004 -0.00015 2.11967 A14 1.88361 0.00000 0.00004 0.00000 0.00004 1.88365 A15 1.87104 0.00000 0.00000 -0.00001 -0.00001 1.87103 A16 1.80250 0.00001 0.00004 0.00005 0.00010 1.80259 A17 1.90528 0.00000 0.00002 0.00002 0.00004 1.90532 A18 1.86747 0.00000 0.00003 -0.00003 0.00000 1.86746 A19 1.82518 0.00000 0.00003 0.00013 0.00016 1.82534 A20 1.94032 0.00000 0.00005 0.00000 0.00005 1.94037 A21 1.96380 0.00000 -0.00001 -0.00001 -0.00002 1.96378 A22 1.92530 0.00000 -0.00002 -0.00009 -0.00011 1.92519 A23 1.95145 0.00001 0.00000 0.00009 0.00009 1.95154 A24 1.85944 -0.00001 -0.00004 -0.00012 -0.00016 1.85928 A25 1.96866 0.00000 0.00006 0.00006 0.00013 1.96878 A26 1.98980 -0.00002 -0.00011 -0.00022 -0.00033 1.98947 A27 1.84351 0.00000 -0.00001 0.00000 -0.00001 1.84350 A28 1.79845 0.00001 -0.00003 0.00014 0.00011 1.79856 A29 1.93515 0.00001 0.00006 0.00002 0.00009 1.93523 A30 1.93076 0.00000 0.00003 -0.00001 0.00002 1.93077 A31 1.67438 0.00000 0.00000 0.00007 0.00007 1.67445 A32 1.95915 0.00000 0.00008 -0.00009 -0.00001 1.95914 A33 2.03337 0.00001 -0.00006 0.00009 0.00003 2.03340 A34 1.92640 0.00000 -0.00012 0.00007 -0.00005 1.92635 A35 1.99442 -0.00001 0.00005 -0.00016 -0.00011 1.99431 A36 1.87204 0.00000 0.00004 0.00002 0.00006 1.87210 A37 2.04755 -0.00002 -0.00009 -0.00002 -0.00011 2.04744 A38 1.90632 0.00001 0.00014 0.00007 0.00021 1.90653 A39 1.91618 0.00001 0.00008 -0.00018 -0.00009 1.91608 A40 1.88740 -0.00001 -0.00023 0.00006 -0.00016 1.88723 A41 1.85211 0.00001 -0.00001 0.00000 -0.00001 1.85210 A42 1.84318 0.00000 0.00012 0.00007 0.00019 1.84337 A43 2.11518 -0.00002 0.00002 0.00016 0.00018 2.11536 A44 1.90994 0.00004 0.00003 0.00036 0.00039 1.91034 A45 1.83522 -0.00002 -0.00003 -0.00038 -0.00041 1.83481 A46 1.95693 -0.00001 0.00011 0.00001 0.00012 1.95705 A47 1.80176 0.00000 -0.00002 -0.00013 -0.00015 1.80161 A48 1.81158 -0.00001 -0.00016 -0.00016 -0.00033 1.81126 A49 2.17107 -0.00006 0.00003 -0.00020 -0.00018 2.17089 A50 2.05234 0.00006 0.00001 0.00015 0.00017 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2.51789 D157 0.49349 0.00000 -0.00042 -0.00009 -0.00051 0.49298 D158 0.59652 -0.00002 0.00021 -0.00021 0.00000 0.59651 D159 -1.53258 -0.00001 0.00027 -0.00026 0.00001 -1.53257 D160 2.73210 -0.00001 0.00031 -0.00018 0.00013 2.73223 D161 2.72152 0.00000 0.00015 0.00007 0.00023 2.72175 D162 0.59243 0.00001 0.00021 0.00003 0.00024 0.59267 D163 -1.42608 0.00001 0.00025 0.00011 0.00036 -1.42571 D164 -1.53338 0.00000 0.00014 -0.00003 0.00011 -1.53327 D165 2.62071 0.00000 0.00019 -0.00007 0.00012 2.62083 D166 0.60220 0.00000 0.00023 0.00001 0.00024 0.60245 D167 0.84069 -0.00001 -0.00100 0.00043 -0.00056 0.84012 D168 2.93884 0.00000 -0.00100 0.00048 -0.00051 2.93833 D169 -1.27858 -0.00001 -0.00073 0.00024 -0.00049 -1.27907 D170 -0.85394 -0.00002 -0.00142 -0.00029 -0.00171 -0.85565 D171 -2.91490 0.00001 -0.00092 -0.00015 -0.00106 -2.91596 D172 1.24440 0.00000 -0.00112 -0.00020 -0.00133 1.24307 D173 -2.90232 -0.00001 -0.00121 -0.00022 -0.00143 -2.90375 D174 1.31991 0.00001 -0.00071 -0.00008 -0.00078 1.31912 D175 -0.80398 0.00001 -0.00091 -0.00013 -0.00104 -0.80503 D176 1.25576 -0.00002 -0.00155 -0.00028 -0.00183 1.25393 D177 -0.80519 0.00000 -0.00105 -0.00013 -0.00118 -0.80638 D178 -2.92908 0.00000 -0.00126 -0.00019 -0.00144 -2.93053 D179 0.44514 0.00003 0.00325 -0.00018 0.00307 0.44821 D180 2.54567 0.00002 0.00305 -0.00015 0.00290 2.54857 D181 -1.66655 0.00001 0.00319 -0.00036 0.00283 -1.66372 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010586 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-5.686925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.524448 -1.639625 0.971151 2 6 0 2.027001 -1.260288 -0.410852 3 6 0 1.258409 -0.881887 -1.440047 4 6 0 2.704798 1.431048 0.630002 5 6 0 2.419619 -0.796475 1.925364 6 6 0 3.320300 0.037456 0.979930 7 6 0 3.504649 -0.908289 -0.259599 8 1 0 1.743306 -0.508904 -2.336316 9 6 0 -0.238741 -0.783770 -1.395487 10 6 0 -0.863479 0.557661 -0.824156 11 6 0 1.546568 1.569576 -0.385598 12 6 0 0.026825 1.601341 0.002660 13 8 0 1.830256 1.915683 -1.526772 14 6 0 4.363928 -2.137796 0.123667 15 6 0 4.176506 -0.241844 -1.466490 16 6 0 -2.234062 0.233709 -0.096349 17 6 0 -2.743261 1.414823 0.741172 18 6 0 -1.739785 1.820029 1.846503 19 6 0 -0.271575 1.470086 1.507993 20 1 0 -1.165615 1.129837 -1.705681 21 6 0 -0.346067 3.052841 -0.446163 22 16 0 -2.199640 -1.267498 1.040645 23 6 0 -3.933064 -1.757594 0.720669 24 6 0 -4.141494 -1.745904 -0.788320 25 16 0 -3.500603 -0.152901 -1.443732 26 1 0 0.463262 -1.438163 1.103600 27 1 0 1.653696 -2.713008 1.153547 28 1 0 3.495263 2.048358 0.195164 29 1 0 2.413403 1.902437 1.573882 30 1 0 3.031857 -1.439381 2.563205 31 1 0 1.835085 -0.160813 2.594482 32 1 0 4.287881 0.251470 1.449874 33 1 0 -0.636050 -1.616710 -0.815822 34 1 0 -0.647543 -0.904276 -2.402106 35 1 0 4.447714 -2.811709 -0.735059 36 1 0 5.374800 -1.819780 0.402030 37 1 0 3.956945 -2.715588 0.955721 38 1 0 5.206591 0.030245 -1.210204 39 1 0 4.221883 -0.941382 -2.308688 40 1 0 3.658999 0.656955 -1.796866 41 1 0 -3.709607 1.156222 1.182288 42 1 0 -2.945700 2.249432 0.063055 43 1 0 -2.007186 1.318705 2.780535 44 1 0 -1.835667 2.894913 2.029609 45 1 0 -0.059647 0.451971 1.839306 46 1 0 0.384957 2.126751 2.086495 47 1 0 -0.132624 3.179557 -1.507518 48 1 0 -1.392481 3.292303 -0.273416 49 1 0 0.254659 3.781728 0.109474 50 1 0 -4.069013 -2.758672 1.139597 51 1 0 -4.620686 -1.069713 1.220239 52 1 0 -5.203692 -1.805629 -1.042635 53 1 0 -3.612083 -2.576816 -1.260500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4206792 0.1715047 0.1569937 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2555.5819665250 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2555.5003730465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000034 0.000025 Ang= -0.01 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2241 1703. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2262 1710. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86499990 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0067 D1PCM: C-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 0.000018430 -0.000017538 -0.000027656 2 6 -0.000006754 0.000029545 0.000009417 3 6 -0.000025566 0.000009503 -0.000015773 4 6 -0.000013063 -0.000000250 0.000021324 5 6 -0.000014174 0.000030445 0.000016088 6 6 0.000011275 -0.000016151 -0.000022749 7 6 0.000010361 -0.000001441 0.000015297 8 1 -0.000009661 -0.000003901 0.000008041 9 6 0.000004877 -0.000026852 0.000022427 10 6 -0.000000834 -0.000040626 -0.000032727 11 6 0.000018653 0.000010595 -0.000052317 12 6 0.000013225 0.000002645 0.000013146 13 8 0.000009110 0.000016940 0.000014200 14 6 0.000002345 0.000000216 -0.000005272 15 6 -0.000012899 0.000001001 -0.000003582 16 6 0.000033246 0.000052493 -0.000000759 17 6 -0.000002777 -0.000003225 0.000005113 18 6 -0.000000501 0.000002615 0.000003933 19 6 -0.000004836 -0.000024043 0.000007409 20 1 -0.000007081 -0.000005346 0.000005179 21 6 -0.000004514 0.000002482 -0.000009199 22 16 0.000023798 0.000017983 0.000005039 23 6 -0.000012830 -0.000026340 0.000031467 24 6 0.000003418 0.000008021 -0.000024525 25 16 -0.000017932 -0.000011571 0.000008707 26 1 -0.000005165 0.000003876 -0.000004466 27 1 0.000005760 0.000004480 -0.000004634 28 1 -0.000001030 0.000003080 -0.000007993 29 1 0.000005186 -0.000000671 0.000003025 30 1 -0.000005672 0.000001737 -0.000008698 31 1 -0.000002841 0.000013540 0.000005695 32 1 -0.000004541 -0.000001247 0.000000731 33 1 -0.000010547 -0.000009523 -0.000002147 34 1 0.000003482 0.000014715 0.000004520 35 1 -0.000004077 0.000002075 -0.000001474 36 1 -0.000000640 0.000000125 -0.000002433 37 1 0.000000097 0.000004196 -0.000006139 38 1 0.000000868 0.000001209 -0.000001765 39 1 -0.000000110 0.000000022 -0.000001683 40 1 0.000000525 -0.000002544 0.000010529 41 1 0.000006709 0.000004349 0.000002612 42 1 0.000000598 0.000001277 -0.000005000 43 1 0.000003460 -0.000005166 -0.000003283 44 1 0.000007690 -0.000004038 0.000004933 45 1 0.000004130 -0.000012699 0.000005828 46 1 0.000000078 -0.000006680 -0.000000461 47 1 -0.000004250 -0.000004772 0.000002987 48 1 -0.000003497 -0.000006714 0.000008244 49 1 0.000001429 -0.000003159 0.000004108 50 1 -0.000000638 -0.000005524 -0.000001556 51 1 -0.000004841 0.000002866 0.000002168 52 1 -0.000003967 -0.000001947 0.000006065 53 1 -0.000003511 -0.000000061 -0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052493 RMS 0.000012799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096268 RMS 0.000011733 Search for a local minimum. Step number 20 out of a maximum of 318 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 14 15 16 17 18 19 20 DE= -4.04D-07 DEPred=-5.69D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 1.28D-02 DXMaxT set to 2.87D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00084 0.00218 0.00234 0.00289 0.00309 Eigenvalues --- 0.00377 0.00522 0.00678 0.00885 0.01145 Eigenvalues --- 0.01189 0.01458 0.01721 0.01811 0.02127 Eigenvalues --- 0.02539 0.02767 0.03027 0.03237 0.03339 Eigenvalues --- 0.03403 0.03663 0.03762 0.04074 0.04182 Eigenvalues --- 0.04328 0.04523 0.04655 0.04699 0.04756 Eigenvalues --- 0.04787 0.04912 0.04994 0.05039 0.05167 Eigenvalues --- 0.05258 0.05284 0.05327 0.05448 0.05550 Eigenvalues --- 0.05574 0.05621 0.05749 0.05798 0.05915 Eigenvalues --- 0.05972 0.06122 0.06269 0.06448 0.06571 Eigenvalues --- 0.06782 0.07078 0.07581 0.07851 0.08065 Eigenvalues --- 0.08094 0.08254 0.08366 0.08456 0.08492 Eigenvalues --- 0.08943 0.09223 0.09732 0.10075 0.10126 Eigenvalues --- 0.10216 0.10492 0.10608 0.10816 0.10980 Eigenvalues --- 0.11050 0.11220 0.11617 0.12506 0.12571 Eigenvalues --- 0.12874 0.15287 0.15710 0.15882 0.15897 Eigenvalues --- 0.15989 0.15994 0.16001 0.16015 0.16085 Eigenvalues --- 0.16151 0.16335 0.17080 0.17645 0.18679 Eigenvalues --- 0.19256 0.20032 0.20474 0.20806 0.21267 Eigenvalues --- 0.21876 0.22077 0.23419 0.24402 0.24590 Eigenvalues --- 0.25069 0.25123 0.25212 0.25656 0.26334 Eigenvalues --- 0.26435 0.26965 0.27382 0.27586 0.27901 Eigenvalues --- 0.27995 0.28739 0.28940 0.29304 0.29914 Eigenvalues --- 0.30139 0.30463 0.31545 0.32364 0.33083 Eigenvalues --- 0.33406 0.33530 0.33671 0.33764 0.33900 Eigenvalues --- 0.33910 0.33965 0.33997 0.34009 0.34044 Eigenvalues --- 0.34062 0.34070 0.34081 0.34098 0.34155 Eigenvalues --- 0.34167 0.34209 0.34267 0.34281 0.34314 Eigenvalues --- 0.34350 0.34357 0.34554 0.34624 0.34833 Eigenvalues --- 0.35048 0.35363 0.35712 0.36553 0.37237 Eigenvalues --- 0.42483 0.54846 0.86144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.29052678D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74748 0.27584 0.01432 -0.07812 0.04048 Iteration 1 RMS(Cart)= 0.00181681 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86989 0.00001 0.00002 0.00005 0.00007 2.86996 R2 2.94140 -0.00001 0.00000 -0.00005 -0.00005 2.94135 R3 2.05646 0.00000 0.00000 -0.00001 -0.00001 2.05645 R4 2.07192 -0.00001 0.00000 -0.00001 -0.00001 2.07192 R5 2.53051 0.00002 0.00002 -0.00001 0.00002 2.53053 R6 2.88468 0.00000 0.00002 -0.00005 -0.00003 2.88465 R7 2.05063 0.00000 0.00000 0.00002 0.00001 2.05064 R8 2.83652 0.00002 0.00000 0.00002 0.00001 2.83654 R9 2.95390 0.00002 0.00000 0.00004 0.00004 2.95394 R10 2.92275 0.00001 0.00001 -0.00001 0.00000 2.92275 R11 2.06577 0.00000 0.00000 0.00000 0.00000 2.06576 R12 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R13 2.92786 -0.00001 -0.00002 -0.00010 -0.00012 2.92775 R14 2.06578 0.00001 0.00000 0.00002 0.00002 2.06580 R15 2.06445 -0.00001 -0.00001 0.00000 -0.00001 2.06444 R16 2.96684 0.00002 0.00000 0.00003 0.00004 2.96688 R17 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R18 2.92569 0.00000 0.00000 0.00001 0.00001 2.92569 R19 2.89820 0.00000 0.00001 -0.00003 -0.00001 2.89819 R20 2.99756 0.00002 -0.00001 0.00002 0.00001 2.99757 R21 2.05942 0.00001 0.00000 0.00003 0.00003 2.05945 R22 2.06571 0.00000 0.00000 0.00001 0.00000 2.06571 R23 3.02683 0.00001 0.00001 -0.00004 -0.00003 3.02680 R24 2.99576 -0.00004 0.00004 -0.00013 -0.00008 2.99568 R25 2.06643 0.00000 0.00001 -0.00002 -0.00002 2.06641 R26 2.96475 0.00004 0.00003 0.00007 0.00009 2.96484 R27 2.31640 0.00002 0.00000 0.00001 0.00001 2.31640 R28 2.91061 -0.00001 0.00000 -0.00003 -0.00002 2.91058 R29 2.95629 -0.00001 0.00005 -0.00008 -0.00003 2.95625 R30 2.06887 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R32 2.06300 0.00000 -0.00001 0.00001 0.00001 2.06301 R33 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R34 2.07070 0.00000 0.00000 0.00000 0.00000 2.07071 R35 2.05694 0.00000 -0.00001 0.00001 0.00000 2.05694 R36 2.90044 0.00000 0.00000 -0.00001 -0.00001 2.90043 R37 3.55929 -0.00001 -0.00008 0.00043 0.00035 3.55964 R38 3.57005 0.00001 -0.00002 0.00003 0.00001 3.57006 R39 2.92322 -0.00001 -0.00003 0.00003 0.00000 2.92323 R40 2.06602 -0.00001 0.00001 -0.00003 -0.00001 2.06600 R41 2.06784 0.00000 0.00000 0.00002 0.00002 2.06786 R42 2.92309 -0.00001 0.00000 0.00003 0.00003 2.92312 R43 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R44 2.06845 0.00000 0.00000 0.00000 0.00000 2.06844 R45 2.06252 0.00000 0.00000 0.00001 0.00001 2.06253 R46 2.06742 0.00000 0.00000 -0.00001 0.00000 2.06742 R47 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R48 2.05465 0.00000 -0.00001 0.00002 0.00001 2.05466 R49 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 R50 3.45739 0.00003 -0.00002 0.00013 0.00011 3.45751 R51 2.87874 -0.00002 0.00001 -0.00019 -0.00018 2.87856 R52 2.06676 0.00000 0.00001 0.00000 0.00001 2.06677 R53 2.06627 0.00000 -0.00001 0.00000 0.00000 2.06627 R54 3.47317 0.00000 0.00003 -0.00025 -0.00023 3.47295 R55 2.06708 0.00000 0.00000 0.00001 0.00001 2.06709 R56 2.06460 0.00000 -0.00001 0.00002 0.00001 2.06462 A1 1.80519 0.00000 0.00002 0.00002 0.00004 1.80523 A2 1.96840 0.00001 0.00009 -0.00009 0.00000 1.96840 A3 1.93575 -0.00001 -0.00006 0.00002 -0.00004 1.93572 A4 1.96700 0.00000 0.00001 0.00005 0.00007 1.96707 A5 1.93963 -0.00001 -0.00007 0.00002 -0.00005 1.93958 A6 1.85037 0.00000 0.00000 -0.00002 -0.00002 1.85035 A7 2.18960 0.00004 0.00007 -0.00005 0.00002 2.18962 A8 1.86268 0.00000 0.00000 0.00005 0.00005 1.86273 A9 2.17316 -0.00003 -0.00006 0.00001 -0.00005 2.17311 A10 2.06628 -0.00004 -0.00001 -0.00009 -0.00010 2.06618 A11 2.17504 0.00008 0.00004 0.00019 0.00023 2.17527 A12 2.03504 -0.00004 -0.00001 -0.00011 -0.00012 2.03492 A13 2.11967 0.00002 -0.00001 0.00013 0.00012 2.11979 A14 1.88365 -0.00001 -0.00001 -0.00006 -0.00008 1.88357 A15 1.87103 0.00000 0.00003 -0.00003 -0.00001 1.87102 A16 1.80259 -0.00001 0.00001 -0.00004 -0.00003 1.80256 A17 1.90532 0.00000 -0.00002 0.00001 0.00000 1.90531 A18 1.86746 0.00000 0.00000 -0.00002 -0.00002 1.86744 A19 1.82534 0.00000 -0.00004 0.00001 -0.00003 1.82531 A20 1.94037 0.00000 0.00002 0.00004 0.00006 1.94044 A21 1.96378 0.00000 0.00000 0.00000 0.00000 1.96378 A22 1.92519 0.00001 0.00004 -0.00001 0.00004 1.92522 A23 1.95154 -0.00001 -0.00004 0.00001 -0.00003 1.95151 A24 1.85928 0.00000 0.00002 -0.00006 -0.00004 1.85924 A25 1.96878 0.00001 -0.00003 0.00009 0.00006 1.96884 A26 1.98947 0.00001 0.00006 0.00006 0.00011 1.98958 A27 1.84350 0.00000 0.00002 -0.00002 -0.00001 1.84350 A28 1.79856 -0.00001 -0.00005 -0.00008 -0.00013 1.79843 A29 1.93523 -0.00001 -0.00001 -0.00001 -0.00002 1.93521 A30 1.93077 0.00000 0.00001 -0.00004 -0.00002 1.93075 A31 1.67445 0.00000 -0.00003 0.00003 0.00000 1.67446 A32 1.95914 0.00001 0.00003 -0.00004 -0.00001 1.95913 A33 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2.51745 D157 0.49298 0.00000 0.00001 -0.00048 -0.00046 0.49252 D158 0.59651 0.00001 0.00011 0.00042 0.00053 0.59705 D159 -1.53257 0.00001 0.00016 0.00041 0.00057 -1.53200 D160 2.73223 0.00001 0.00013 0.00043 0.00056 2.73280 D161 2.72175 0.00000 0.00006 0.00040 0.00046 2.72221 D162 0.59267 0.00000 0.00011 0.00039 0.00050 0.59317 D163 -1.42571 0.00000 0.00009 0.00040 0.00049 -1.42522 D164 -1.53327 0.00000 0.00009 0.00040 0.00049 -1.53278 D165 2.62083 0.00000 0.00014 0.00039 0.00053 2.62136 D166 0.60245 0.00000 0.00012 0.00040 0.00052 0.60297 D167 0.84012 0.00000 0.00014 -0.00162 -0.00148 0.83865 D168 2.93833 0.00000 0.00015 -0.00164 -0.00149 2.93684 D169 -1.27907 0.00000 0.00017 -0.00160 -0.00142 -1.28049 D170 -0.85565 0.00001 0.00019 -0.00127 -0.00107 -0.85673 D171 -2.91596 0.00000 0.00014 -0.00084 -0.00069 -2.91666 D172 1.24307 0.00001 0.00015 -0.00099 -0.00084 1.24223 D173 -2.90375 0.00000 0.00017 -0.00110 -0.00093 -2.90468 D174 1.31912 0.00000 0.00012 -0.00067 -0.00055 1.31857 D175 -0.80503 0.00000 0.00012 -0.00082 -0.00070 -0.80572 D176 1.25393 0.00000 0.00019 -0.00133 -0.00114 1.25279 D177 -0.80638 0.00000 0.00014 -0.00090 -0.00076 -0.80714 D178 -2.93053 0.00000 0.00014 -0.00105 -0.00091 -2.93143 D179 0.44821 0.00000 -0.00042 0.00358 0.00317 0.45138 D180 2.54857 0.00001 -0.00040 0.00343 0.00303 2.55160 D181 -1.66372 0.00000 -0.00038 0.00343 0.00305 -1.66067 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013841 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-1.930286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.523997 -1.638742 0.972236 2 6 0 2.026302 -1.260394 -0.410169 3 6 0 1.257552 -0.882560 -1.439465 4 6 0 2.704628 1.431199 0.629566 5 6 0 2.420216 -0.795965 1.925751 6 6 0 3.320316 0.037699 0.979632 7 6 0 3.504049 -0.908602 -0.259589 8 1 0 1.742425 -0.510362 -2.336081 9 6 0 -0.239577 -0.783988 -1.394958 10 6 0 -0.863908 0.557892 -0.824221 11 6 0 1.546449 1.569678 -0.386099 12 6 0 0.026609 1.601882 0.001942 13 8 0 1.830337 1.915248 -1.527390 14 6 0 4.363210 -2.138081 0.124047 15 6 0 4.175620 -0.242920 -1.467052 16 6 0 -2.234355 0.234392 -0.096055 17 6 0 -2.743745 1.416120 0.740472 18 6 0 -1.740220 1.822328 1.845391 19 6 0 -0.272070 1.471654 1.507296 20 1 0 -1.166240 1.129602 -1.705971 21 6 0 -0.346116 3.053098 -0.447877 22 16 0 -2.199297 -1.265767 1.042606 23 6 0 -3.930851 -1.760873 0.719884 24 6 0 -4.136923 -1.749438 -0.789336 25 16 0 -3.501272 -0.153629 -1.442685 26 1 0 0.463014 -1.436449 1.105005 27 1 0 1.652502 -2.712145 1.155015 28 1 0 3.495082 2.048526 0.194736 29 1 0 2.413183 1.902637 1.573405 30 1 0 3.032773 -1.439068 2.563110 31 1 0 1.836448 -0.160133 2.595365 32 1 0 4.288138 0.251868 1.449007 33 1 0 -0.637242 -1.616459 -0.814833 34 1 0 -0.648344 -0.904726 -2.401566 35 1 0 4.446526 -2.812508 -0.734324 36 1 0 5.374262 -1.820146 0.401853 37 1 0 3.956395 -2.715315 0.956575 38 1 0 5.205815 0.029200 -1.211249 39 1 0 4.220654 -0.942970 -2.308846 40 1 0 3.658096 0.655715 -1.797845 41 1 0 -3.709969 1.157562 1.181860 42 1 0 -2.946301 2.250222 0.061750 43 1 0 -2.007770 1.322042 2.779938 44 1 0 -1.835859 2.897427 2.027347 45 1 0 -0.060567 0.453647 1.839224 46 1 0 0.384596 2.128422 2.085523 47 1 0 -0.132446 3.179099 -1.509270 48 1 0 -1.392589 3.292644 -0.275565 49 1 0 0.254476 3.782335 0.107446 50 1 0 -4.064383 -2.762445 1.138420 51 1 0 -4.621217 -1.075069 1.218519 52 1 0 -5.198472 -1.812905 -1.045471 53 1 0 -3.603680 -2.578171 -1.261048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205024 0.1715578 0.1570146 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2555.5969372430 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2555.5153464845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000240 -0.000016 -0.000058 Ang= 0.03 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 2905 1332. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2365 1970. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86500025 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0067 D1PCM: C-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 0.000006860 0.000000004 -0.000000389 2 6 -0.000002612 -0.000002198 -0.000003515 3 6 -0.000017641 0.000017167 -0.000005555 4 6 -0.000013920 -0.000002362 0.000006248 5 6 -0.000001032 -0.000005202 -0.000015559 6 6 0.000012557 0.000002596 -0.000001500 7 6 0.000010221 0.000004041 0.000003639 8 1 -0.000005940 -0.000004107 0.000005330 9 6 0.000012269 -0.000010140 0.000010275 10 6 -0.000019533 -0.000033390 -0.000014189 11 6 0.000003704 0.000002801 -0.000020591 12 6 0.000026838 0.000002902 0.000010198 13 8 -0.000000311 0.000006803 0.000007183 14 6 -0.000004060 -0.000000408 0.000006508 15 6 -0.000012185 0.000001442 -0.000000185 16 6 -0.000000932 0.000025878 -0.000022335 17 6 -0.000002308 0.000000304 0.000006111 18 6 -0.000005667 0.000010509 0.000004375 19 6 -0.000000641 -0.000009505 -0.000004895 20 1 -0.000005186 -0.000000156 0.000005051 21 6 -0.000001386 -0.000000692 -0.000005807 22 16 0.000017466 0.000003811 0.000009622 23 6 0.000001553 -0.000009375 0.000009360 24 6 0.000014509 0.000007323 -0.000013085 25 16 -0.000008917 -0.000012406 0.000021965 26 1 0.000000398 0.000004721 0.000001892 27 1 -0.000001708 0.000000982 -0.000000902 28 1 0.000001681 0.000000470 -0.000002259 29 1 0.000003348 0.000001504 0.000000435 30 1 0.000004483 -0.000006807 -0.000006850 31 1 0.000002782 -0.000005693 -0.000009804 32 1 -0.000001863 -0.000000757 0.000000207 33 1 -0.000008315 0.000006459 0.000005618 34 1 -0.000002580 0.000013495 0.000006716 35 1 -0.000002178 0.000002336 -0.000001358 36 1 -0.000000166 -0.000000562 -0.000004169 37 1 0.000003685 0.000006138 0.000001680 38 1 0.000001170 0.000001546 -0.000002131 39 1 -0.000001036 0.000003002 -0.000000592 40 1 -0.000000483 0.000002365 -0.000002001 41 1 0.000001274 -0.000007979 0.000005039 42 1 0.000002769 -0.000004678 -0.000001347 43 1 0.000005321 -0.000001929 -0.000004138 44 1 0.000003339 0.000001077 0.000002646 45 1 -0.000000914 0.000009999 -0.000000292 46 1 -0.000000058 -0.000002982 -0.000001197 47 1 -0.000000279 -0.000001282 0.000001605 48 1 -0.000003526 -0.000004114 0.000007650 49 1 0.000003536 -0.000004764 0.000005536 50 1 -0.000001883 -0.000008462 -0.000006112 51 1 -0.000007070 0.000002937 0.000002276 52 1 -0.000006351 -0.000001641 0.000005673 53 1 0.000000917 -0.000001021 -0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033390 RMS 0.000007959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023710 RMS 0.000004770 Search for a local minimum. Step number 21 out of a maximum of 318 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 14 15 16 17 18 19 20 21 DE= -3.56D-07 DEPred=-1.93D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.20D-02 DXMaxT set to 2.87D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00158 0.00210 0.00228 0.00287 0.00293 Eigenvalues --- 0.00361 0.00523 0.00680 0.00900 0.01152 Eigenvalues --- 0.01194 0.01452 0.01721 0.01808 0.02128 Eigenvalues --- 0.02523 0.02830 0.03030 0.03210 0.03342 Eigenvalues --- 0.03406 0.03666 0.03761 0.04093 0.04194 Eigenvalues --- 0.04306 0.04472 0.04643 0.04690 0.04752 Eigenvalues --- 0.04781 0.04911 0.05006 0.05027 0.05167 Eigenvalues --- 0.05256 0.05266 0.05320 0.05455 0.05552 Eigenvalues --- 0.05584 0.05617 0.05727 0.05805 0.05949 Eigenvalues --- 0.05972 0.06161 0.06270 0.06428 0.06561 Eigenvalues --- 0.06805 0.07082 0.07554 0.07823 0.07997 Eigenvalues --- 0.08073 0.08265 0.08383 0.08455 0.08487 Eigenvalues --- 0.08925 0.09266 0.09748 0.10101 0.10139 Eigenvalues --- 0.10318 0.10458 0.10585 0.10816 0.10975 Eigenvalues --- 0.11064 0.11175 0.11630 0.12525 0.12566 Eigenvalues --- 0.12879 0.15251 0.15703 0.15878 0.15890 Eigenvalues --- 0.15990 0.15992 0.16002 0.16016 0.16092 Eigenvalues --- 0.16147 0.16330 0.17057 0.17586 0.18664 Eigenvalues --- 0.19162 0.20032 0.20467 0.20788 0.21325 Eigenvalues --- 0.21875 0.22013 0.23587 0.24401 0.24509 Eigenvalues --- 0.24837 0.25074 0.25248 0.25814 0.26338 Eigenvalues --- 0.26608 0.27022 0.27394 0.27584 0.27878 Eigenvalues --- 0.28001 0.28806 0.28933 0.29334 0.29842 Eigenvalues --- 0.30134 0.30516 0.31386 0.32260 0.33124 Eigenvalues --- 0.33408 0.33529 0.33671 0.33756 0.33896 Eigenvalues --- 0.33913 0.33962 0.33994 0.34013 0.34038 Eigenvalues --- 0.34064 0.34077 0.34079 0.34102 0.34156 Eigenvalues --- 0.34167 0.34199 0.34244 0.34289 0.34326 Eigenvalues --- 0.34348 0.34363 0.34561 0.34656 0.34775 Eigenvalues --- 0.35055 0.35520 0.35629 0.36562 0.37287 Eigenvalues --- 0.42034 0.54849 0.86115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.22587326D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68936 0.28629 0.04408 -0.06991 0.05018 Iteration 1 RMS(Cart)= 0.00107949 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86996 0.00000 -0.00004 0.00001 -0.00004 2.86992 R2 2.94135 0.00000 0.00006 -0.00003 0.00003 2.94137 R3 2.05645 -0.00001 0.00001 0.00000 0.00000 2.05645 R4 2.07192 0.00000 0.00001 -0.00001 0.00000 2.07192 R5 2.53053 -0.00001 -0.00001 -0.00001 -0.00002 2.53051 R6 2.88465 0.00000 0.00002 -0.00001 0.00001 2.88466 R7 2.05064 0.00000 -0.00001 0.00001 0.00000 2.05064 R8 2.83654 0.00001 0.00000 0.00002 0.00003 2.83657 R9 2.95394 -0.00001 -0.00002 -0.00003 -0.00005 2.95389 R10 2.92275 0.00000 0.00001 -0.00001 0.00000 2.92275 R11 2.06576 0.00000 0.00000 0.00000 0.00001 2.06577 R12 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R13 2.92775 0.00001 0.00007 -0.00003 0.00004 2.92779 R14 2.06580 -0.00001 -0.00001 0.00000 -0.00001 2.06580 R15 2.06444 0.00001 0.00000 0.00001 0.00001 2.06444 R16 2.96688 0.00002 0.00002 0.00002 0.00004 2.96691 R17 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R18 2.92569 0.00001 -0.00001 0.00001 0.00001 2.92570 R19 2.89819 -0.00001 -0.00001 -0.00002 -0.00003 2.89816 R20 2.99757 0.00002 0.00001 0.00007 0.00009 2.99765 R21 2.05945 0.00000 0.00000 0.00001 0.00001 2.05945 R22 2.06571 0.00000 0.00000 -0.00001 -0.00001 2.06570 R23 3.02680 0.00002 0.00004 0.00002 0.00006 3.02685 R24 2.99568 -0.00001 0.00001 -0.00006 -0.00005 2.99563 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.96484 0.00001 -0.00002 0.00002 0.00001 2.96485 R27 2.31640 0.00000 -0.00001 0.00001 0.00000 2.31640 R28 2.91058 0.00001 0.00002 0.00000 0.00002 2.91060 R29 2.95625 0.00000 -0.00001 -0.00003 -0.00004 2.95621 R30 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R32 2.06301 -0.00001 0.00000 0.00000 -0.00001 2.06300 R33 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R34 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R35 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 R36 2.90043 0.00000 0.00001 -0.00001 -0.00001 2.90042 R37 3.55964 -0.00001 -0.00015 -0.00008 -0.00022 3.55942 R38 3.57006 0.00002 0.00001 0.00012 0.00013 3.57019 R39 2.92323 0.00001 0.00003 -0.00001 0.00002 2.92324 R40 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R41 2.06786 0.00000 -0.00001 0.00000 -0.00001 2.06785 R42 2.92312 -0.00001 -0.00002 -0.00004 -0.00006 2.92306 R43 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R44 2.06844 0.00000 0.00000 0.00001 0.00001 2.06845 R45 2.06253 0.00001 0.00000 0.00001 0.00001 2.06254 R46 2.06742 0.00000 -0.00001 0.00000 -0.00001 2.06741 R47 2.05979 0.00000 0.00000 0.00001 0.00000 2.05979 R48 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R49 2.07085 0.00000 0.00000 -0.00001 -0.00001 2.07084 R50 3.45751 0.00001 -0.00002 0.00006 0.00004 3.45755 R51 2.87856 0.00000 0.00007 -0.00005 0.00002 2.87858 R52 2.06677 0.00000 -0.00001 0.00000 -0.00001 2.06676 R53 2.06627 0.00000 0.00000 0.00000 -0.00001 2.06626 R54 3.47295 -0.00001 0.00009 -0.00001 0.00009 3.47303 R55 2.06709 0.00000 0.00000 0.00001 0.00000 2.06709 R56 2.06462 0.00000 -0.00001 0.00000 -0.00001 2.06460 A1 1.80523 0.00001 -0.00002 0.00003 0.00000 1.80523 A2 1.96840 0.00000 0.00004 0.00000 0.00004 1.96844 A3 1.93572 0.00000 -0.00005 -0.00002 -0.00008 1.93564 A4 1.96707 0.00000 0.00006 0.00000 0.00006 1.96713 A5 1.93958 0.00000 -0.00003 -0.00001 -0.00004 1.93954 A6 1.85035 0.00000 0.00000 0.00000 0.00000 1.85035 A7 2.18962 -0.00001 0.00004 0.00000 0.00004 2.18966 A8 1.86273 0.00001 -0.00003 0.00005 0.00002 1.86275 A9 2.17311 0.00000 -0.00002 -0.00005 -0.00008 2.17303 A10 2.06618 0.00000 0.00001 -0.00004 -0.00003 2.06614 A11 2.17527 0.00000 -0.00001 0.00015 0.00015 2.17542 A12 2.03492 -0.00001 0.00000 -0.00010 -0.00010 2.03482 A13 2.11979 0.00000 0.00001 0.00002 0.00003 2.11982 A14 1.88357 0.00000 0.00003 -0.00002 0.00001 1.88358 A15 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A16 1.80256 0.00000 0.00000 0.00001 0.00001 1.80257 A17 1.90531 0.00000 -0.00001 0.00001 0.00000 1.90531 A18 1.86744 0.00000 -0.00002 -0.00004 -0.00006 1.86738 A19 1.82531 -0.00001 0.00001 -0.00002 -0.00001 1.82530 A20 1.94044 0.00000 -0.00001 0.00002 0.00001 1.94045 A21 1.96378 0.00001 0.00000 0.00000 0.00000 1.96378 A22 1.92522 0.00000 0.00003 0.00004 0.00007 1.92529 A23 1.95151 0.00000 -0.00002 0.00000 -0.00003 1.95148 A24 1.85924 0.00000 -0.00001 -0.00003 -0.00004 1.85920 A25 1.96884 -0.00001 0.00001 -0.00004 -0.00003 1.96881 A26 1.98958 0.00000 -0.00002 -0.00001 -0.00003 1.98955 A27 1.84350 0.00000 0.00000 0.00004 0.00004 1.84354 A28 1.79843 0.00001 0.00005 0.00001 0.00006 1.79849 A29 1.93521 0.00000 -0.00002 0.00001 -0.00001 1.93520 A30 1.93075 0.00000 -0.00003 -0.00001 -0.00003 1.93072 A31 1.67446 -0.00001 -0.00001 0.00000 -0.00002 1.67444 A32 1.95913 0.00000 0.00002 0.00002 0.00003 1.95916 A33 2.03339 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-0.00002 -0.00026 -0.00029 0.49223 D158 0.59705 0.00000 -0.00007 0.00015 0.00008 0.59713 D159 -1.53200 0.00000 -0.00005 0.00012 0.00007 -1.53193 D160 2.73280 0.00000 -0.00003 0.00014 0.00011 2.73290 D161 2.72221 0.00000 0.00000 0.00021 0.00021 2.72242 D162 0.59317 0.00000 0.00002 0.00019 0.00020 0.59337 D163 -1.42522 0.00000 0.00004 0.00020 0.00024 -1.42498 D164 -1.53278 0.00000 -0.00002 0.00021 0.00019 -1.53260 D165 2.62136 0.00000 -0.00001 0.00018 0.00018 2.62154 D166 0.60297 0.00000 0.00002 0.00020 0.00021 0.60318 D167 0.83865 0.00000 0.00063 0.00034 0.00097 0.83961 D168 2.93684 0.00000 0.00064 0.00038 0.00102 2.93786 D169 -1.28049 0.00000 0.00060 0.00033 0.00093 -1.27956 D170 -0.85673 0.00000 0.00044 0.00017 0.00061 -0.85612 D171 -2.91666 0.00000 0.00032 0.00005 0.00037 -2.91629 D172 1.24223 0.00000 0.00038 0.00011 0.00049 1.24272 D173 -2.90468 0.00000 0.00041 0.00009 0.00050 -2.90419 D174 1.31857 -0.00001 0.00028 -0.00003 0.00025 1.31882 D175 -0.80572 0.00000 0.00034 0.00003 0.00038 -0.80535 D176 1.25279 0.00000 0.00048 0.00014 0.00061 1.25340 D177 -0.80714 0.00000 0.00035 0.00002 0.00037 -0.80677 D178 -2.93143 0.00000 0.00041 0.00008 0.00049 -2.93094 D179 0.45138 0.00000 -0.00132 -0.00057 -0.00189 0.44949 D180 2.55160 0.00000 -0.00126 -0.00048 -0.00174 2.54986 D181 -1.66067 0.00000 -0.00129 -0.00051 -0.00181 -1.66248 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008324 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-7.826583D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.524310 -1.639071 0.971841 2 6 0 2.026670 -1.260338 -0.410418 3 6 0 1.258016 -0.882268 -1.439682 4 6 0 2.704787 1.431112 0.629913 5 6 0 2.420233 -0.796269 1.925636 6 6 0 3.320459 0.037579 0.979762 7 6 0 3.504380 -0.908432 -0.259677 8 1 0 1.742999 -0.509884 -2.336161 9 6 0 -0.239144 -0.783762 -1.395533 10 6 0 -0.863716 0.557817 -0.824225 11 6 0 1.546580 1.569797 -0.385694 12 6 0 0.026721 1.601619 0.002318 13 8 0 1.830439 1.915717 -1.526887 14 6 0 4.363695 -2.137901 0.123663 15 6 0 4.175934 -0.242400 -1.466937 16 6 0 -2.234145 0.233998 -0.096229 17 6 0 -2.743573 1.415229 0.740971 18 6 0 -1.739999 1.821081 1.845989 19 6 0 -0.271882 1.470663 1.507635 20 1 0 -1.166021 1.129798 -1.705809 21 6 0 -0.346296 3.052902 -0.446961 22 16 0 -2.199354 -1.266847 1.041340 23 6 0 -3.932126 -1.758964 0.720461 24 6 0 -4.139687 -1.747392 -0.788566 25 16 0 -3.500985 -0.153291 -1.443239 26 1 0 0.463243 -1.437162 1.104545 27 1 0 1.653155 -2.712477 1.154378 28 1 0 3.495244 2.048512 0.195181 29 1 0 2.413398 1.902434 1.573827 30 1 0 3.032663 -1.439346 2.563137 31 1 0 1.836244 -0.160527 2.595149 32 1 0 4.288229 0.251637 1.449294 33 1 0 -0.636962 -1.616626 -0.816070 34 1 0 -0.647491 -0.903980 -2.402367 35 1 0 4.446930 -2.812215 -0.734807 36 1 0 5.374764 -1.819915 0.401344 37 1 0 3.957102 -2.715280 0.956195 38 1 0 5.206051 0.029872 -1.210977 39 1 0 4.221182 -0.942266 -2.308872 40 1 0 3.658301 0.656225 -1.797600 41 1 0 -3.709742 1.156379 1.182304 42 1 0 -2.946376 2.249639 0.062710 43 1 0 -2.007432 1.320526 2.780426 44 1 0 -1.835673 2.896126 2.028268 45 1 0 -0.060264 0.452512 1.839062 46 1 0 0.384740 2.127196 2.086173 47 1 0 -0.132314 3.179407 -1.508232 48 1 0 -1.392931 3.291973 -0.274969 49 1 0 0.253837 3.782121 0.108871 50 1 0 -4.067113 -2.760208 1.139305 51 1 0 -4.620764 -1.071887 1.219725 52 1 0 -5.201630 -1.808659 -1.043614 53 1 0 -3.608754 -2.577447 -1.260546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205991 0.1715229 0.1569987 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2555.5660631036 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2555.4844727233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 0.000000 0.000028 Ang= -0.02 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2938 2870. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2940 2877. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86500017 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0067 D1PCM: C-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 -0.000002930 0.000008279 0.000004595 2 6 0.000002212 0.000000210 -0.000007951 3 6 -0.000006526 0.000005116 0.000003158 4 6 0.000000930 0.000002506 -0.000003386 5 6 0.000001744 -0.000007061 -0.000008997 6 6 -0.000000561 0.000002823 0.000004866 7 6 -0.000003996 0.000001865 -0.000006109 8 1 -0.000003367 -0.000001278 0.000002166 9 6 0.000000104 -0.000003505 0.000000667 10 6 -0.000008410 -0.000017523 0.000007117 11 6 -0.000004919 -0.000002561 0.000000761 12 6 0.000010567 -0.000001471 -0.000000348 13 8 0.000001039 0.000006235 0.000003187 14 6 -0.000003956 -0.000000999 0.000000729 15 6 0.000001025 0.000001989 0.000000083 16 6 -0.000003785 0.000009618 -0.000006301 17 6 0.000003120 0.000003935 -0.000001594 18 6 0.000001458 0.000000372 0.000005131 19 6 -0.000004780 -0.000004241 -0.000004880 20 1 0.000000359 -0.000001670 0.000000945 21 6 0.000002025 -0.000007197 -0.000002338 22 16 0.000006605 0.000002922 0.000001644 23 6 -0.000005239 0.000002512 0.000002834 24 6 0.000007046 -0.000003976 -0.000000774 25 16 -0.000000118 0.000003053 0.000012102 26 1 0.000003114 0.000002640 -0.000001270 27 1 -0.000002067 -0.000000924 -0.000003858 28 1 0.000000541 -0.000002096 0.000000338 29 1 0.000001396 -0.000002134 -0.000001323 30 1 0.000003031 -0.000002014 0.000000514 31 1 0.000001804 -0.000002187 -0.000003902 32 1 0.000001847 -0.000001338 -0.000002294 33 1 -0.000006099 0.000001824 0.000000648 34 1 -0.000002103 0.000006178 0.000000139 35 1 -0.000001031 0.000001910 -0.000002876 36 1 0.000000691 0.000000287 -0.000004138 37 1 0.000001008 0.000000028 -0.000003148 38 1 -0.000000278 0.000001645 -0.000000994 39 1 -0.000001093 0.000002990 -0.000001570 40 1 -0.000002335 0.000002101 0.000000090 41 1 0.000005414 -0.000001378 -0.000000114 42 1 0.000000916 -0.000000568 0.000003077 43 1 0.000001923 -0.000002993 0.000000794 44 1 0.000002202 -0.000000752 0.000002287 45 1 0.000004837 -0.000001010 -0.000002477 46 1 0.000004530 0.000000366 0.000000984 47 1 0.000000016 -0.000000357 0.000001612 48 1 -0.000000767 -0.000000653 0.000003036 49 1 0.000002658 -0.000001991 0.000002784 50 1 -0.000001456 -0.000001517 0.000000742 51 1 -0.000002172 0.000000387 0.000000533 52 1 -0.000005555 0.000000257 0.000001222 53 1 -0.000000617 0.000001346 0.000001857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017523 RMS 0.000003772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013285 RMS 0.000002381 Search for a local minimum. Step number 22 out of a maximum of 318 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 14 15 16 17 18 19 20 21 22 DE= 8.09D-08 DEPred=-7.83D-08 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.30D-03 DXMaxT set to 1.44D-01 ITU= -1 0 0 1 1 1 1 1 0 -1 1 1 0 1 -1 -1 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00167 0.00223 0.00229 0.00291 0.00313 Eigenvalues --- 0.00366 0.00522 0.00680 0.00999 0.01155 Eigenvalues --- 0.01206 0.01460 0.01721 0.01800 0.02150 Eigenvalues --- 0.02491 0.02823 0.03036 0.03208 0.03374 Eigenvalues --- 0.03414 0.03673 0.03747 0.04103 0.04181 Eigenvalues --- 0.04333 0.04542 0.04652 0.04702 0.04788 Eigenvalues --- 0.04843 0.04948 0.04974 0.05074 0.05170 Eigenvalues --- 0.05206 0.05261 0.05315 0.05459 0.05538 Eigenvalues --- 0.05602 0.05610 0.05699 0.05801 0.05939 Eigenvalues --- 0.05974 0.06159 0.06304 0.06428 0.06540 Eigenvalues --- 0.06826 0.07084 0.07550 0.07888 0.07919 Eigenvalues --- 0.08120 0.08264 0.08399 0.08468 0.08541 Eigenvalues --- 0.08859 0.09334 0.09681 0.10120 0.10219 Eigenvalues --- 0.10232 0.10502 0.10644 0.10828 0.10992 Eigenvalues --- 0.11088 0.11145 0.11635 0.12480 0.12566 Eigenvalues --- 0.12898 0.15369 0.15698 0.15834 0.15897 Eigenvalues --- 0.15988 0.15992 0.16005 0.16015 0.16097 Eigenvalues --- 0.16182 0.16278 0.17122 0.17539 0.18627 Eigenvalues --- 0.19249 0.20058 0.20446 0.20674 0.21320 Eigenvalues --- 0.21345 0.22005 0.23562 0.24231 0.24545 Eigenvalues --- 0.24760 0.25120 0.25235 0.25786 0.26345 Eigenvalues --- 0.26436 0.27030 0.27467 0.27602 0.27795 Eigenvalues --- 0.27954 0.28860 0.28967 0.29369 0.29814 Eigenvalues --- 0.30160 0.30682 0.31426 0.32249 0.33127 Eigenvalues --- 0.33402 0.33551 0.33678 0.33765 0.33899 Eigenvalues --- 0.33909 0.33961 0.33986 0.34009 0.34042 Eigenvalues --- 0.34066 0.34073 0.34082 0.34100 0.34163 Eigenvalues --- 0.34177 0.34209 0.34259 0.34295 0.34338 Eigenvalues --- 0.34354 0.34371 0.34587 0.34636 0.34803 Eigenvalues --- 0.35097 0.35513 0.35610 0.36640 0.37579 Eigenvalues --- 0.42871 0.55002 0.85963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.92177111D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92726 0.06451 -0.00777 -0.00356 0.01955 Iteration 1 RMS(Cart)= 0.00016072 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86992 0.00000 0.00000 -0.00001 -0.00001 2.86992 R2 2.94137 0.00000 0.00000 -0.00001 -0.00001 2.94136 R3 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05645 R4 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R5 2.53051 0.00000 0.00000 -0.00001 -0.00001 2.53050 R6 2.88466 0.00000 0.00000 -0.00002 -0.00001 2.88465 R7 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R8 2.83657 0.00000 0.00000 0.00001 0.00001 2.83658 R9 2.95389 0.00000 0.00000 0.00001 0.00001 2.95390 R10 2.92275 0.00000 0.00000 0.00001 0.00001 2.92276 R11 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R12 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R13 2.92779 0.00000 0.00001 -0.00001 0.00000 2.92779 R14 2.06580 0.00000 0.00000 -0.00001 -0.00001 2.06579 R15 2.06444 0.00000 0.00000 0.00001 0.00001 2.06445 R16 2.96691 0.00000 0.00000 0.00001 0.00001 2.96692 R17 2.07256 0.00000 0.00000 0.00000 0.00000 2.07255 R18 2.92570 0.00000 0.00000 0.00000 0.00000 2.92570 R19 2.89816 0.00000 0.00000 0.00000 0.00001 2.89817 R20 2.99765 0.00001 -0.00001 0.00004 0.00003 2.99769 R21 2.05945 0.00000 0.00000 0.00001 0.00001 2.05947 R22 2.06570 0.00000 0.00000 -0.00001 -0.00001 2.06569 R23 3.02685 0.00001 0.00001 0.00004 0.00005 3.02690 R24 2.99563 -0.00001 0.00001 -0.00006 -0.00005 2.99558 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.96485 0.00001 0.00000 0.00002 0.00002 2.96487 R27 2.31640 0.00000 0.00000 0.00000 0.00000 2.31640 R28 2.91060 0.00000 0.00000 0.00002 0.00002 2.91062 R29 2.95621 0.00000 0.00001 0.00000 0.00001 2.95622 R30 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R32 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R33 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R34 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R35 2.05695 0.00000 0.00000 0.00000 0.00000 2.05694 R36 2.90042 0.00001 0.00000 0.00000 0.00000 2.90043 R37 3.55942 0.00000 0.00001 -0.00002 -0.00001 3.55941 R38 3.57019 0.00000 -0.00002 0.00005 0.00002 3.57021 R39 2.92324 0.00000 -0.00001 -0.00001 -0.00001 2.92323 R40 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R41 2.06785 0.00000 0.00000 0.00000 0.00000 2.06786 R42 2.92306 -0.00001 0.00000 -0.00002 -0.00002 2.92304 R43 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R44 2.06845 0.00000 0.00000 0.00000 0.00000 2.06845 R45 2.06254 0.00000 0.00000 -0.00001 -0.00001 2.06253 R46 2.06741 0.00000 0.00000 0.00000 0.00000 2.06742 R47 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R48 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R49 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R50 3.45755 0.00000 0.00000 0.00002 0.00002 3.45756 R51 2.87858 0.00000 0.00000 0.00000 0.00000 2.87858 R52 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R53 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R54 3.47303 0.00000 -0.00001 -0.00001 -0.00002 3.47301 R55 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R56 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 A1 1.80523 0.00000 0.00000 0.00001 0.00001 1.80524 A2 1.96844 0.00000 0.00002 -0.00006 -0.00005 1.96839 A3 1.93564 0.00000 -0.00001 0.00004 0.00004 1.93568 A4 1.96713 0.00000 -0.00001 -0.00002 -0.00003 1.96711 A5 1.93954 0.00000 -0.00001 0.00004 0.00003 1.93957 A6 1.85035 0.00000 0.00000 0.00000 0.00000 1.85035 A7 2.18966 0.00000 0.00000 -0.00002 -0.00001 2.18965 A8 1.86275 0.00000 0.00000 0.00000 0.00000 1.86275 A9 2.17303 0.00000 0.00000 0.00003 0.00003 2.17306 A10 2.06614 0.00000 0.00001 0.00000 0.00001 2.06616 A11 2.17542 0.00000 -0.00002 0.00002 0.00000 2.17542 A12 2.03482 0.00000 0.00001 -0.00002 -0.00001 2.03480 A13 2.11982 0.00000 -0.00001 0.00002 0.00001 2.11983 A14 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A15 1.87102 0.00000 0.00000 -0.00001 0.00000 1.87101 A16 1.80257 0.00000 0.00000 -0.00001 -0.00001 1.80256 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.86738 0.00000 0.00000 0.00000 0.00000 1.86738 A19 1.82530 0.00000 0.00000 -0.00001 -0.00001 1.82529 A20 1.94045 0.00000 0.00000 -0.00001 -0.00002 1.94043 A21 1.96378 0.00000 0.00000 0.00002 0.00002 1.96380 A22 1.92529 0.00000 0.00000 -0.00002 -0.00002 1.92527 A23 1.95148 0.00000 0.00000 0.00002 0.00002 1.95150 A24 1.85920 0.00000 0.00001 0.00000 0.00001 1.85921 A25 1.96881 0.00000 -0.00001 -0.00002 -0.00003 1.96878 A26 1.98955 0.00000 0.00000 0.00001 0.00001 1.98956 A27 1.84354 0.00000 0.00000 -0.00001 -0.00001 1.84353 A28 1.79849 0.00000 0.00001 0.00001 0.00001 1.79850 A29 1.93520 0.00000 0.00000 0.00001 0.00001 1.93520 A30 1.93072 0.00000 0.00000 0.00001 0.00001 1.93072 A31 1.67444 0.00000 0.00000 -0.00001 -0.00001 1.67443 A32 1.95916 0.00000 0.00000 -0.00003 -0.00003 1.95913 A33 2.03339 0.00000 0.00000 0.00002 0.00003 2.03341 A34 1.92628 0.00000 0.00001 0.00003 0.00004 1.92632 A35 1.99441 0.00000 -0.00001 0.00000 -0.00001 1.99440 A36 1.87207 0.00000 0.00000 -0.00001 -0.00001 1.87206 A37 2.04745 0.00000 0.00000 0.00002 0.00002 2.04747 A38 1.90665 0.00000 -0.00002 0.00001 -0.00001 1.90664 A39 1.91589 0.00000 0.00001 -0.00006 -0.00004 1.91584 A40 1.88716 0.00000 0.00001 0.00000 0.00001 1.88717 A41 1.85215 0.00000 0.00000 0.00000 0.00001 1.85215 A42 1.84349 0.00000 -0.00001 0.00002 0.00001 1.84350 A43 2.11543 0.00000 -0.00001 0.00003 0.00002 2.11545 A44 1.91030 0.00000 -0.00001 0.00003 0.00002 1.91032 A45 1.83472 0.00000 0.00001 -0.00002 -0.00001 1.83471 A46 1.95706 0.00000 0.00000 -0.00002 -0.00002 1.95704 A47 1.80168 0.00000 0.00000 -0.00001 -0.00001 1.80167 A48 1.81120 0.00000 0.00002 -0.00003 -0.00001 1.81119 A49 2.17105 0.00000 0.00000 0.00000 0.00000 2.17105 A50 2.05242 0.00000 -0.00001 -0.00002 -0.00002 2.05240 A51 2.03627 0.00001 0.00000 0.00002 0.00002 2.03630 A52 1.97980 0.00000 -0.00001 0.00002 0.00001 1.97981 A53 1.91894 0.00000 -0.00001 0.00002 0.00001 1.91895 A54 1.90054 0.00000 0.00002 -0.00004 -0.00002 1.90053 A55 2.01284 0.00000 0.00001 -0.00007 -0.00006 2.01278 A56 1.75054 0.00001 -0.00001 0.00008 0.00007 1.75061 A57 1.88950 0.00000 -0.00001 -0.00002 -0.00002 1.88948 A58 1.91470 0.00000 0.00000 -0.00001 0.00000 1.91469 A59 1.92246 0.00000 0.00000 0.00000 0.00000 1.92246 A60 1.98461 0.00000 0.00000 0.00000 0.00000 1.98460 A61 1.88318 0.00000 0.00000 0.00000 0.00000 1.88318 A62 1.87606 0.00000 0.00000 0.00000 0.00000 1.87606 A63 1.87959 0.00000 0.00000 0.00001 0.00001 1.87960 A64 1.91311 0.00000 0.00000 0.00000 0.00000 1.91311 A65 1.92361 0.00000 0.00000 0.00001 0.00001 1.92362 A66 1.97081 0.00000 0.00000 0.00000 0.00000 1.97081 A67 1.87481 0.00000 0.00000 -0.00001 -0.00001 1.87480 A68 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A69 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A70 1.96084 0.00000 0.00000 0.00000 -0.00001 1.96083 A71 2.00883 0.00000 -0.00001 -0.00002 -0.00003 2.00880 A72 1.86935 0.00000 -0.00001 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2.72240 D162 0.59337 0.00000 -0.00003 -0.00002 -0.00005 0.59332 D163 -1.42498 0.00000 -0.00003 -0.00002 -0.00005 -1.42504 D164 -1.53260 0.00000 -0.00003 0.00001 -0.00002 -1.53262 D165 2.62154 0.00000 -0.00003 -0.00002 -0.00005 2.62148 D166 0.60318 0.00000 -0.00003 -0.00002 -0.00005 0.60313 D167 0.83961 0.00000 -0.00015 -0.00003 -0.00018 0.83943 D168 2.93786 0.00000 -0.00016 -0.00002 -0.00018 2.93768 D169 -1.27956 0.00000 -0.00016 -0.00005 -0.00021 -1.27977 D170 -0.85612 0.00000 0.00004 0.00006 0.00010 -0.85602 D171 -2.91629 0.00000 0.00002 0.00002 0.00004 -2.91625 D172 1.24272 0.00000 0.00004 0.00004 0.00008 1.24280 D173 -2.90419 0.00000 0.00003 0.00004 0.00007 -2.90412 D174 1.31882 0.00000 0.00001 0.00000 0.00001 1.31884 D175 -0.80535 0.00000 0.00003 0.00002 0.00005 -0.80529 D176 1.25340 0.00000 0.00005 0.00005 0.00010 1.25351 D177 -0.80677 0.00000 0.00004 0.00001 0.00005 -0.80673 D178 -2.93094 0.00000 0.00005 0.00004 0.00009 -2.93086 D179 0.44949 0.00000 0.00010 -0.00006 0.00004 0.44952 D180 2.54986 0.00000 0.00009 -0.00004 0.00006 2.54992 D181 -1.66248 0.00000 0.00009 -0.00005 0.00004 -1.66244 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-8.981112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5565 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5265 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,9) 1.501 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5631 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5467 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0932 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0932 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0925 -DE/DX = 0.0 ! ! R16 R(6,7) 1.57 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0967 -DE/DX = 0.0 ! ! R18 R(7,14) 1.5482 -DE/DX = 0.0 ! ! R19 R(7,15) 1.5336 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5863 -DE/DX = 0.0 ! ! R21 R(9,33) 1.0898 -DE/DX = 0.0 ! ! R22 R(9,34) 1.0931 -DE/DX = 0.0 ! ! R23 R(10,12) 1.6017 -DE/DX = 0.0 ! ! R24 R(10,16) 1.5852 -DE/DX = 0.0 ! ! R25 R(10,20) 1.0935 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5689 -DE/DX = 0.0 ! ! R27 R(11,13) 1.2258 -DE/DX = 0.0 ! ! R28 R(12,19) 1.5402 -DE/DX = 0.0 ! ! R29 R(12,21) 1.5644 -DE/DX = 0.0 ! ! R30 R(14,35) 1.0948 -DE/DX = 0.0 ! ! R31 R(14,36) 1.0957 -DE/DX = 0.0 ! ! R32 R(14,37) 1.0917 -DE/DX = 0.0 ! ! R33 R(15,38) 1.0958 -DE/DX = 0.0 ! ! R34 R(15,39) 1.0958 -DE/DX = 0.0 ! ! R35 R(15,40) 1.0885 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5348 -DE/DX = 0.0 ! ! R37 R(16,22) 1.8836 -DE/DX = 0.0 ! ! R38 R(16,25) 1.8893 -DE/DX = 0.0 ! ! R39 R(17,18) 1.5469 -DE/DX = 0.0 ! ! R40 R(17,41) 1.0933 -DE/DX = 0.0 ! ! R41 R(17,42) 1.0943 -DE/DX = 0.0 ! ! R42 R(18,19) 1.5468 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0933 -DE/DX = 0.0 ! ! R44 R(18,44) 1.0946 -DE/DX = 0.0 ! ! R45 R(19,45) 1.0914 -DE/DX = 0.0 ! ! R46 R(19,46) 1.094 -DE/DX = 0.0 ! ! R47 R(21,47) 1.09 -DE/DX = 0.0 ! ! R48 R(21,48) 1.0873 -DE/DX = 0.0 ! ! R49 R(21,49) 1.0958 -DE/DX = 0.0 ! ! R50 R(22,23) 1.8297 -DE/DX = 0.0 ! ! R51 R(23,24) 1.5233 -DE/DX = 0.0 ! ! R52 R(23,50) 1.0937 -DE/DX = 0.0 ! ! R53 R(23,51) 1.0934 -DE/DX = 0.0 ! ! R54 R(24,25) 1.8379 -DE/DX = 0.0 ! ! R55 R(24,52) 1.0939 -DE/DX = 0.0 ! ! R56 R(24,53) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4323 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.7832 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.904 -DE/DX = 0.0 ! ! A4 A(5,1,26) 112.7085 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.1277 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.0173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.4585 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.7277 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.5054 -DE/DX = 0.0 ! ! A10 A(2,3,8) 118.3812 -DE/DX = 0.0 ! ! A11 A(2,3,9) 124.6421 -DE/DX = 0.0 ! ! A12 A(8,3,9) 116.5865 -DE/DX = 0.0 ! ! A13 A(6,4,11) 121.4568 -DE/DX = 0.0 ! ! A14 A(6,4,28) 107.9211 -DE/DX = 0.0 ! ! A15 A(6,4,29) 107.2015 -DE/DX = 0.0 ! ! A16 A(11,4,28) 103.2797 -DE/DX = 0.0 ! ! A17 A(11,4,29) 109.1664 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.993 -DE/DX = 0.0 ! ! A19 A(1,5,6) 104.5819 -DE/DX = 0.0 ! ! A20 A(1,5,30) 111.1795 -DE/DX = 0.0 ! ! A21 A(1,5,31) 112.5165 -DE/DX = 0.0 ! ! A22 A(6,5,30) 110.311 -DE/DX = 0.0 ! ! A23 A(6,5,31) 111.8118 -DE/DX = 0.0 ! ! A24 A(30,5,31) 106.5242 -DE/DX = 0.0 ! ! A25 A(4,6,5) 112.8047 -DE/DX = 0.0 ! ! A26 A(4,6,7) 113.9929 -DE/DX = 0.0 ! ! A27 A(4,6,32) 105.6268 -DE/DX = 0.0 ! ! A28 A(5,6,7) 103.0461 -DE/DX = 0.0 ! ! A29 A(5,6,32) 110.8787 -DE/DX = 0.0 ! ! A30 A(7,6,32) 110.622 -DE/DX = 0.0 ! ! A31 A(2,7,6) 95.9385 -DE/DX = 0.0 ! ! A32 A(2,7,14) 112.2519 -DE/DX = 0.0 ! ! A33 A(2,7,15) 116.5046 -DE/DX = 0.0 ! ! A34 A(6,7,14) 110.3679 -DE/DX = 0.0 ! ! A35 A(6,7,15) 114.2712 -DE/DX = 0.0 ! ! A36 A(14,7,15) 107.2619 -DE/DX = 0.0 ! ! A37 A(3,9,10) 117.3101 -DE/DX = 0.0 ! ! A38 A(3,9,33) 109.2429 -DE/DX = 0.0 ! ! A39 A(3,9,34) 109.7724 -DE/DX = 0.0 ! ! A40 A(10,9,33) 108.1262 -DE/DX = 0.0 ! ! A41 A(10,9,34) 106.1202 -DE/DX = 0.0 ! ! A42 A(33,9,34) 105.6242 -DE/DX = 0.0 ! ! A43 A(9,10,12) 121.2051 -DE/DX = 0.0 ! ! A44 A(9,10,16) 109.4521 -DE/DX = 0.0 ! ! A45 A(9,10,20) 105.1219 -DE/DX = 0.0 ! ! A46 A(12,10,16) 112.1314 -DE/DX = 0.0 ! ! A47 A(12,10,20) 103.2289 -DE/DX = 0.0 ! ! A48 A(16,10,20) 103.7741 -DE/DX = 0.0 ! ! A49 A(4,11,12) 124.3918 -DE/DX = 0.0 ! ! A50 A(4,11,13) 117.5953 -DE/DX = 0.0 ! ! A51 A(12,11,13) 116.6698 -DE/DX = 0.0 ! ! A52 A(10,12,11) 113.4342 -DE/DX = 0.0 ! ! A53 A(10,12,19) 109.9469 -DE/DX = 0.0 ! ! A54 A(10,12,21) 108.8931 -DE/DX = 0.0 ! ! A55 A(11,12,19) 115.3272 -DE/DX = 0.0 ! ! A56 A(11,12,21) 100.2987 -DE/DX = 0.0 ! ! A57 A(19,12,21) 108.2605 -DE/DX = 0.0 ! ! A58 A(7,14,35) 109.7041 -DE/DX = 0.0 ! ! A59 A(7,14,36) 110.149 -DE/DX = 0.0 ! ! A60 A(7,14,37) 113.7096 -DE/DX = 0.0 ! ! A61 A(35,14,36) 107.898 -DE/DX = 0.0 ! ! A62 A(35,14,37) 107.4905 -DE/DX = 0.0 ! ! A63 A(36,14,37) 107.6925 -DE/DX = 0.0 ! ! A64 A(7,15,38) 109.613 -DE/DX = 0.0 ! ! A65 A(7,15,39) 110.2148 -DE/DX = 0.0 ! ! A66 A(7,15,40) 112.9189 -DE/DX = 0.0 ! ! A67 A(38,15,39) 107.4185 -DE/DX = 0.0 ! ! A68 A(38,15,40) 108.2326 -DE/DX = 0.0 ! ! A69 A(39,15,40) 108.2712 -DE/DX = 0.0 ! ! A70 A(10,16,17) 112.3477 -DE/DX = 0.0 ! ! A71 A(10,16,22) 115.0973 -DE/DX = 0.0 ! ! A72 A(10,16,25) 107.1058 -DE/DX = 0.0 ! ! A73 A(17,16,22) 106.8542 -DE/DX = 0.0 ! ! A74 A(17,16,25) 108.9118 -DE/DX = 0.0 ! ! A75 A(22,16,25) 106.239 -DE/DX = 0.0 ! ! A76 A(16,17,18) 112.1006 -DE/DX = 0.0 ! ! A77 A(16,17,41) 109.3474 -DE/DX = 0.0 ! ! A78 A(16,17,42) 108.0756 -DE/DX = 0.0 ! ! A79 A(18,17,41) 110.3092 -DE/DX = 0.0 ! ! A80 A(18,17,42) 111.2814 -DE/DX = 0.0 ! ! A81 A(41,17,42) 105.484 -DE/DX = 0.0 ! ! A82 A(17,18,19) 113.5819 -DE/DX = 0.0 ! ! A83 A(17,18,43) 109.3741 -DE/DX = 0.0 ! ! A84 A(17,18,44) 108.6588 -DE/DX = 0.0 ! ! A85 A(19,18,43) 108.3856 -DE/DX = 0.0 ! ! A86 A(19,18,44) 109.9918 -DE/DX = 0.0 ! ! A87 A(43,18,44) 106.6164 -DE/DX = 0.0 ! ! A88 A(12,19,18) 112.2426 -DE/DX = 0.0 ! ! A89 A(12,19,45) 109.7856 -DE/DX = 0.0 ! ! A90 A(12,19,46) 110.4536 -DE/DX = 0.0 ! ! A91 A(18,19,45) 109.2037 -DE/DX = 0.0 ! ! A92 A(18,19,46) 108.5437 -DE/DX = 0.0 ! ! A93 A(45,19,46) 106.4309 -DE/DX = 0.0 ! ! A94 A(12,21,47) 109.9066 -DE/DX = 0.0 ! ! A95 A(12,21,48) 112.8357 -DE/DX = 0.0 ! ! A96 A(12,21,49) 109.943 -DE/DX = 0.0 ! ! A97 A(47,21,48) 108.5102 -DE/DX = 0.0 ! ! A98 A(47,21,49) 108.0057 -DE/DX = 0.0 ! ! A99 A(48,21,49) 107.4949 -DE/DX = 0.0 ! ! A100 A(16,22,23) 95.2157 -DE/DX = 0.0 ! ! A101 A(22,23,24) 107.5019 -DE/DX = 0.0 ! ! A102 A(22,23,50) 107.215 -DE/DX = 0.0 ! ! A103 A(22,23,51) 110.3261 -DE/DX = 0.0 ! ! A104 A(24,23,50) 111.6861 -DE/DX = 0.0 ! ! A105 A(24,23,51) 111.2075 -DE/DX = 0.0 ! ! A106 A(50,23,51) 108.8242 -DE/DX = 0.0 ! ! A107 A(23,24,25) 108.187 -DE/DX = 0.0 ! ! A108 A(23,24,52) 111.2748 -DE/DX = 0.0 ! ! A109 A(23,24,53) 110.853 -DE/DX = 0.0 ! ! A110 A(25,24,52) 107.6326 -DE/DX = 0.0 ! ! A111 A(25,24,53) 109.6463 -DE/DX = 0.0 ! ! A112 A(52,24,53) 109.1779 -DE/DX = 0.0 ! ! A113 A(16,25,24) 99.0249 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -130.4278 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 29.6649 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -8.3683 -DE/DX = 0.0 ! ! D4 D(26,1,2,7) 151.7244 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 110.3686 -DE/DX = 0.0 ! ! D6 D(27,1,2,7) -89.5387 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 2.2903 -DE/DX = 0.0 ! ! D8 D(2,1,5,30) -116.7514 -DE/DX = 0.0 ! ! D9 D(2,1,5,31) 123.8542 -DE/DX = 0.0 ! ! D10 D(26,1,5,6) -119.8193 -DE/DX = 0.0 ! ! D11 D(26,1,5,30) 121.139 -DE/DX = 0.0 ! ! D12 D(26,1,5,31) 1.7446 -DE/DX = 0.0 ! ! D13 D(27,1,5,6) 121.3397 -DE/DX = 0.0 ! ! D14 D(27,1,5,30) 2.298 -DE/DX = 0.0 ! ! D15 D(27,1,5,31) -117.0964 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) 171.9545 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -0.6148 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) 15.2645 -DE/DX = 0.0 ! ! D19 D(7,2,3,9) -157.3048 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -48.0481 -DE/DX = 0.0 ! ! D21 D(1,2,7,14) 66.827 -DE/DX = 0.0 ! ! D22 D(1,2,7,15) -168.9576 -DE/DX = 0.0 ! ! D23 D(3,2,7,6) 112.2846 -DE/DX = 0.0 ! ! D24 D(3,2,7,14) -132.8404 -DE/DX = 0.0 ! ! D25 D(3,2,7,15) -8.6249 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 84.281 -DE/DX = 0.0 ! ! D27 D(2,3,9,33) -39.1621 -DE/DX = 0.0 ! ! D28 D(2,3,9,34) -154.5422 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -88.4091 -DE/DX = 0.0 ! ! D30 D(8,3,9,33) 148.1478 -DE/DX = 0.0 ! ! D31 D(8,3,9,34) 32.7677 -DE/DX = 0.0 ! ! D32 D(11,4,6,5) -76.1505 -DE/DX = 0.0 ! ! D33 D(11,4,6,7) 40.9256 -DE/DX = 0.0 ! ! D34 D(11,4,6,32) 162.5805 -DE/DX = 0.0 ! ! D35 D(28,4,6,5) 165.1083 -DE/DX = 0.0 ! ! D36 D(28,4,6,7) -77.8156 -DE/DX = 0.0 ! ! D37 D(28,4,6,32) 43.8392 -DE/DX = 0.0 ! ! D38 D(29,4,6,5) 50.169 -DE/DX = 0.0 ! ! D39 D(29,4,6,7) 167.2451 -DE/DX = 0.0 ! ! D40 D(29,4,6,32) -71.1 -DE/DX = 0.0 ! ! D41 D(6,4,11,12) 94.0335 -DE/DX = 0.0 ! ! D42 D(6,4,11,13) -99.6714 -DE/DX = 0.0 ! ! D43 D(28,4,11,12) -144.9679 -DE/DX = 0.0 ! ! D44 D(28,4,11,13) 21.3273 -DE/DX = 0.0 ! ! D45 D(29,4,11,12) -31.3934 -DE/DX = 0.0 ! ! D46 D(29,4,11,13) 134.9017 -DE/DX = 0.0 ! ! D47 D(1,5,6,4) 91.3668 -DE/DX = 0.0 ! ! D48 D(1,5,6,7) -32.0151 -DE/DX = 0.0 ! ! D49 D(1,5,6,32) -150.3957 -DE/DX = 0.0 ! ! D50 D(30,5,6,4) -149.0061 -DE/DX = 0.0 ! ! D51 D(30,5,6,7) 87.612 -DE/DX = 0.0 ! ! D52 D(30,5,6,32) -30.7686 -DE/DX = 0.0 ! ! D53 D(31,5,6,4) -30.6602 -DE/DX = 0.0 ! ! D54 D(31,5,6,7) -154.0422 -DE/DX = 0.0 ! ! D55 D(31,5,6,32) 87.5772 -DE/DX = 0.0 ! ! D56 D(4,6,7,2) -74.6898 -DE/DX = 0.0 ! ! D57 D(4,6,7,14) 168.904 -DE/DX = 0.0 ! ! D58 D(4,6,7,15) 47.9315 -DE/DX = 0.0 ! ! D59 D(5,6,7,2) 47.9 -DE/DX = 0.0 ! ! D60 D(5,6,7,14) -68.5062 -DE/DX = 0.0 ! ! D61 D(5,6,7,15) 170.5213 -DE/DX = 0.0 ! ! D62 D(32,6,7,2) 166.4599 -DE/DX = 0.0 ! ! D63 D(32,6,7,14) 50.0538 -DE/DX = 0.0 ! ! D64 D(32,6,7,15) -70.9187 -DE/DX = 0.0 ! ! D65 D(2,7,14,35) 71.7064 -DE/DX = 0.0 ! ! D66 D(2,7,14,36) -169.6655 -DE/DX = 0.0 ! ! D67 D(2,7,14,37) -48.688 -DE/DX = 0.0 ! ! D68 D(6,7,14,35) 177.4386 -DE/DX = 0.0 ! ! D69 D(6,7,14,36) -63.9332 -DE/DX = 0.0 ! ! D70 D(6,7,14,37) 57.0443 -DE/DX = 0.0 ! ! D71 D(15,7,14,35) -57.4957 -DE/DX = 0.0 ! ! D72 D(15,7,14,36) 61.1324 -DE/DX = 0.0 ! ! D73 D(15,7,14,37) -177.89 -DE/DX = 0.0 ! ! D74 D(2,7,15,38) 175.6598 -DE/DX = 0.0 ! ! D75 D(2,7,15,39) -66.3151 -DE/DX = 0.0 ! ! D76 D(2,7,15,40) 54.911 -DE/DX = 0.0 ! ! D77 D(6,7,15,38) 65.0695 -DE/DX = 0.0 ! ! D78 D(6,7,15,39) -176.9054 -DE/DX = 0.0 ! ! D79 D(6,7,15,40) -55.6794 -DE/DX = 0.0 ! ! D80 D(14,7,15,38) -57.6084 -DE/DX = 0.0 ! ! D81 D(14,7,15,39) 60.4167 -DE/DX = 0.0 ! ! D82 D(14,7,15,40) -178.3573 -DE/DX = 0.0 ! ! D83 D(3,9,10,12) -14.9536 -DE/DX = 0.0 ! ! D84 D(3,9,10,16) -147.8798 -DE/DX = 0.0 ! ! D85 D(3,9,10,20) 101.2039 -DE/DX = 0.0 ! ! D86 D(33,9,10,12) 109.0552 -DE/DX = 0.0 ! ! D87 D(33,9,10,16) -23.8711 -DE/DX = 0.0 ! ! D88 D(33,9,10,20) -134.7874 -DE/DX = 0.0 ! ! D89 D(34,9,10,12) -138.0152 -DE/DX = 0.0 ! ! D90 D(34,9,10,16) 89.0586 -DE/DX = 0.0 ! ! D91 D(34,9,10,20) -21.8577 -DE/DX = 0.0 ! ! D92 D(9,10,12,11) 27.8789 -DE/DX = 0.0 ! ! D93 D(9,10,12,19) -102.9124 -DE/DX = 0.0 ! ! D94 D(9,10,12,21) 138.6289 -DE/DX = 0.0 ! ! D95 D(16,10,12,11) 159.6897 -DE/DX = 0.0 ! ! D96 D(16,10,12,19) 28.8983 -DE/DX = 0.0 ! ! D97 D(16,10,12,21) -89.5603 -DE/DX = 0.0 ! ! D98 D(20,10,12,11) -89.232 -DE/DX = 0.0 ! ! D99 D(20,10,12,19) 139.9766 -DE/DX = 0.0 ! ! D100 D(20,10,12,21) 21.518 -DE/DX = 0.0 ! ! D101 D(9,10,16,17) 167.4911 -DE/DX = 0.0 ! ! D102 D(9,10,16,22) 44.8951 -DE/DX = 0.0 ! ! D103 D(9,10,16,25) -72.9599 -DE/DX = 0.0 ! ! D104 D(12,10,16,17) 30.031 -DE/DX = 0.0 ! ! D105 D(12,10,16,22) -92.565 -DE/DX = 0.0 ! ! D106 D(12,10,16,25) 149.58 -DE/DX = 0.0 ! ! D107 D(20,10,16,17) -80.7046 -DE/DX = 0.0 ! ! D108 D(20,10,16,22) 156.6993 -DE/DX = 0.0 ! ! D109 D(20,10,16,25) 38.8444 -DE/DX = 0.0 ! ! D110 D(4,11,12,10) -128.5726 -DE/DX = 0.0 ! ! D111 D(4,11,12,19) -0.5117 -DE/DX = 0.0 ! ! D112 D(4,11,12,21) 115.4859 -DE/DX = 0.0 ! ! D113 D(13,11,12,10) 65.0171 -DE/DX = 0.0 ! ! D114 D(13,11,12,19) -166.922 -DE/DX = 0.0 ! ! D115 D(13,11,12,21) -50.9243 -DE/DX = 0.0 ! ! D116 D(10,12,19,18) -62.9067 -DE/DX = 0.0 ! ! D117 D(10,12,19,45) 58.7471 -DE/DX = 0.0 ! ! D118 D(10,12,19,46) 175.812 -DE/DX = 0.0 ! ! D119 D(11,12,19,18) 167.3142 -DE/DX = 0.0 ! ! D120 D(11,12,19,45) -71.0321 -DE/DX = 0.0 ! ! D121 D(11,12,19,46) 46.0329 -DE/DX = 0.0 ! ! D122 D(21,12,19,18) 55.941 -DE/DX = 0.0 ! ! D123 D(21,12,19,45) 177.5948 -DE/DX = 0.0 ! ! D124 D(21,12,19,46) -65.3403 -DE/DX = 0.0 ! ! D125 D(10,12,21,47) -61.2478 -DE/DX = 0.0 ! ! D126 D(10,12,21,48) 60.0076 -DE/DX = 0.0 ! ! D127 D(10,12,21,49) 179.9935 -DE/DX = 0.0 ! ! D128 D(11,12,21,47) 58.0542 -DE/DX = 0.0 ! ! D129 D(11,12,21,48) 179.3095 -DE/DX = 0.0 ! ! D130 D(11,12,21,49) -60.7045 -DE/DX = 0.0 ! ! D131 D(19,12,21,47) 179.2392 -DE/DX = 0.0 ! ! D132 D(19,12,21,48) -59.5055 -DE/DX = 0.0 ! ! D133 D(19,12,21,49) 60.4805 -DE/DX = 0.0 ! ! D134 D(10,16,17,18) -59.9242 -DE/DX = 0.0 ! ! D135 D(10,16,17,41) 177.4185 -DE/DX = 0.0 ! ! D136 D(10,16,17,42) 63.0731 -DE/DX = 0.0 ! ! D137 D(22,16,17,18) 67.2131 -DE/DX = 0.0 ! ! D138 D(22,16,17,41) -55.4443 -DE/DX = 0.0 ! ! D139 D(22,16,17,42) -169.7897 -DE/DX = 0.0 ! ! D140 D(25,16,17,18) -178.4148 -DE/DX = 0.0 ! ! D141 D(25,16,17,41) 58.9279 -DE/DX = 0.0 ! ! D142 D(25,16,17,42) -55.4175 -DE/DX = 0.0 ! ! D143 D(10,16,22,23) -146.7937 -DE/DX = 0.0 ! ! D144 D(17,16,22,23) 87.7132 -DE/DX = 0.0 ! ! D145 D(25,16,22,23) -28.4526 -DE/DX = 0.0 ! ! D146 D(10,16,25,24) 129.0809 -DE/DX = 0.0 ! ! D147 D(17,16,25,24) -109.1861 -DE/DX = 0.0 ! ! D148 D(22,16,25,24) 5.5857 -DE/DX = 0.0 ! ! D149 D(16,17,18,19) 26.6102 -DE/DX = 0.0 ! ! D150 D(16,17,18,43) -94.6087 -DE/DX = 0.0 ! ! D151 D(16,17,18,44) 149.3711 -DE/DX = 0.0 ! ! D152 D(41,17,18,19) 148.7206 -DE/DX = 0.0 ! ! D153 D(41,17,18,43) 27.5018 -DE/DX = 0.0 ! ! D154 D(41,17,18,44) -88.5185 -DE/DX = 0.0 ! ! D155 D(42,17,18,19) -94.5579 -DE/DX = 0.0 ! ! D156 D(42,17,18,43) 144.2232 -DE/DX = 0.0 ! ! D157 D(42,17,18,44) 28.203 -DE/DX = 0.0 ! ! D158 D(17,18,19,12) 34.2128 -DE/DX = 0.0 ! ! D159 D(17,18,19,45) -87.7729 -DE/DX = 0.0 ! ! D160 D(17,18,19,46) 156.5838 -DE/DX = 0.0 ! ! D161 D(43,18,19,12) 155.9834 -DE/DX = 0.0 ! ! D162 D(43,18,19,45) 33.9977 -DE/DX = 0.0 ! ! D163 D(43,18,19,46) -81.6456 -DE/DX = 0.0 ! ! D164 D(44,18,19,12) -87.8112 -DE/DX = 0.0 ! ! D165 D(44,18,19,45) 150.203 -DE/DX = 0.0 ! ! D166 D(44,18,19,46) 34.5598 -DE/DX = 0.0 ! ! D167 D(16,22,23,24) 48.1062 -DE/DX = 0.0 ! ! D168 D(16,22,23,50) 168.3269 -DE/DX = 0.0 ! ! D169 D(16,22,23,51) -73.3135 -DE/DX = 0.0 ! ! D170 D(22,23,24,25) -49.0518 -DE/DX = 0.0 ! ! D171 D(22,23,24,52) -167.0913 -DE/DX = 0.0 ! ! D172 D(22,23,24,53) 71.2028 -DE/DX = 0.0 ! ! D173 D(50,23,24,25) -166.3976 -DE/DX = 0.0 ! ! D174 D(50,23,24,52) 75.563 -DE/DX = 0.0 ! ! D175 D(50,23,24,53) -46.1429 -DE/DX = 0.0 ! ! D176 D(51,23,24,25) 71.8148 -DE/DX = 0.0 ! ! D177 D(51,23,24,52) -46.2247 -DE/DX = 0.0 ! ! D178 D(51,23,24,53) -167.9306 -DE/DX = 0.0 ! ! D179 D(23,24,25,16) 25.7536 -DE/DX = 0.0 ! ! D180 D(52,24,25,16) 146.0963 -DE/DX = 0.0 ! ! D181 D(53,24,25,16) -95.2529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.524310 -1.639071 0.971841 2 6 0 2.026670 -1.260338 -0.410418 3 6 0 1.258016 -0.882268 -1.439682 4 6 0 2.704787 1.431112 0.629913 5 6 0 2.420233 -0.796269 1.925636 6 6 0 3.320459 0.037579 0.979762 7 6 0 3.504380 -0.908432 -0.259677 8 1 0 1.742999 -0.509884 -2.336161 9 6 0 -0.239144 -0.783762 -1.395533 10 6 0 -0.863716 0.557817 -0.824225 11 6 0 1.546580 1.569797 -0.385694 12 6 0 0.026721 1.601619 0.002318 13 8 0 1.830439 1.915717 -1.526887 14 6 0 4.363695 -2.137901 0.123663 15 6 0 4.175934 -0.242400 -1.466937 16 6 0 -2.234145 0.233998 -0.096229 17 6 0 -2.743573 1.415229 0.740971 18 6 0 -1.739999 1.821081 1.845989 19 6 0 -0.271882 1.470663 1.507635 20 1 0 -1.166021 1.129798 -1.705809 21 6 0 -0.346296 3.052902 -0.446961 22 16 0 -2.199354 -1.266847 1.041340 23 6 0 -3.932126 -1.758964 0.720461 24 6 0 -4.139687 -1.747392 -0.788566 25 16 0 -3.500985 -0.153291 -1.443239 26 1 0 0.463243 -1.437162 1.104545 27 1 0 1.653155 -2.712477 1.154378 28 1 0 3.495244 2.048512 0.195181 29 1 0 2.413398 1.902434 1.573827 30 1 0 3.032663 -1.439346 2.563137 31 1 0 1.836244 -0.160527 2.595149 32 1 0 4.288229 0.251637 1.449294 33 1 0 -0.636962 -1.616626 -0.816070 34 1 0 -0.647491 -0.903980 -2.402367 35 1 0 4.446930 -2.812215 -0.734807 36 1 0 5.374764 -1.819915 0.401344 37 1 0 3.957102 -2.715280 0.956195 38 1 0 5.206051 0.029872 -1.210977 39 1 0 4.221182 -0.942266 -2.308872 40 1 0 3.658301 0.656225 -1.797600 41 1 0 -3.709742 1.156379 1.182304 42 1 0 -2.946376 2.249639 0.062710 43 1 0 -2.007432 1.320526 2.780426 44 1 0 -1.835673 2.896126 2.028268 45 1 0 -0.060264 0.452512 1.839062 46 1 0 0.384740 2.127196 2.086173 47 1 0 -0.132314 3.179407 -1.508232 48 1 0 -1.392931 3.291973 -0.274969 49 1 0 0.253837 3.782121 0.108871 50 1 0 -4.067113 -2.760208 1.139305 51 1 0 -4.620764 -1.071887 1.219725 52 1 0 -5.201630 -1.808659 -1.043614 53 1 0 -3.608754 -2.577447 -1.260546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205991 0.1715229 0.1569987 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87832 -88.87500 -19.12943 -10.27542 -10.25972 Alpha occ. eigenvalues -- -10.22669 -10.22392 -10.21031 -10.21012 -10.19447 Alpha occ. eigenvalues -- -10.19411 -10.18891 -10.18735 -10.18307 -10.18227 Alpha occ. eigenvalues -- -10.17973 -10.17859 -10.17812 -10.17718 -10.17301 Alpha occ. eigenvalues -- -10.17265 -10.16981 -10.16106 -7.93923 -7.93600 Alpha occ. eigenvalues -- -5.90424 -5.90120 -5.90096 -5.89764 -5.89381 Alpha occ. eigenvalues -- -5.89046 -1.03311 -0.86715 -0.85704 -0.82574 Alpha occ. eigenvalues -- -0.78504 -0.77178 -0.75519 -0.75165 -0.73370 Alpha occ. eigenvalues -- -0.72874 -0.69706 -0.68047 -0.67161 -0.65450 Alpha occ. eigenvalues -- -0.64182 -0.61991 -0.59491 -0.58878 -0.58289 Alpha occ. eigenvalues -- -0.55414 -0.52152 -0.49740 -0.49338 -0.48914 Alpha occ. eigenvalues -- -0.48398 -0.47644 -0.46687 -0.46033 -0.45381 Alpha occ. eigenvalues -- -0.44504 -0.43917 -0.43436 -0.42340 -0.41613 Alpha occ. eigenvalues -- -0.41125 -0.40600 -0.39763 -0.39514 -0.39116 Alpha occ. eigenvalues -- -0.38843 -0.38290 -0.37818 -0.36862 -0.36575 Alpha occ. eigenvalues -- -0.36243 -0.35785 -0.35641 -0.35434 -0.34960 Alpha occ. eigenvalues -- -0.33653 -0.33568 -0.32823 -0.32535 -0.31984 Alpha occ. eigenvalues -- -0.31245 -0.30860 -0.30701 -0.30082 -0.29342 Alpha occ. eigenvalues -- -0.28699 -0.23836 -0.23454 -0.22842 -0.22169 Alpha virt. eigenvalues -- -0.01922 -0.00536 0.02057 0.03698 0.05769 Alpha virt. eigenvalues -- 0.06331 0.08017 0.08806 0.09845 0.10809 Alpha virt. eigenvalues -- 0.11541 0.12009 0.12098 0.12975 0.13556 Alpha virt. eigenvalues -- 0.13675 0.14308 0.14551 0.14842 0.15806 Alpha virt. eigenvalues -- 0.15879 0.16686 0.16703 0.17294 0.17460 Alpha virt. eigenvalues -- 0.18091 0.18434 0.18832 0.19042 0.19680 Alpha virt. eigenvalues -- 0.19926 0.20334 0.20671 0.21506 0.21546 Alpha virt. eigenvalues -- 0.22013 0.22753 0.23285 0.23918 0.24195 Alpha virt. eigenvalues -- 0.24416 0.24603 0.25150 0.25938 0.26270 Alpha virt. eigenvalues -- 0.26581 0.27557 0.28092 0.28380 0.29808 Alpha virt. eigenvalues -- 0.30906 0.31429 0.32094 0.33694 0.35184 Alpha virt. eigenvalues -- 0.36060 0.37041 0.37255 0.38789 0.40210 Alpha virt. eigenvalues -- 0.40848 0.42367 0.44036 0.45338 0.46083 Alpha virt. eigenvalues -- 0.47045 0.48057 0.48691 0.50147 0.50757 Alpha virt. eigenvalues -- 0.51778 0.52798 0.53413 0.53650 0.54778 Alpha virt. eigenvalues -- 0.55491 0.56614 0.57713 0.58181 0.58479 Alpha virt. eigenvalues -- 0.59066 0.59603 0.60632 0.60839 0.61887 Alpha virt. eigenvalues -- 0.62573 0.63425 0.63713 0.64127 0.64350 Alpha virt. eigenvalues -- 0.66026 0.66532 0.67053 0.68055 0.68483 Alpha virt. eigenvalues -- 0.69366 0.70185 0.70673 0.71892 0.72128 Alpha virt. eigenvalues -- 0.72580 0.73629 0.74952 0.75902 0.76671 Alpha virt. eigenvalues -- 0.77350 0.77655 0.78559 0.79821 0.80884 Alpha virt. eigenvalues -- 0.80998 0.81436 0.81947 0.82392 0.82958 Alpha virt. eigenvalues -- 0.83469 0.84469 0.84746 0.85368 0.85655 Alpha virt. eigenvalues -- 0.85868 0.86361 0.86581 0.87382 0.88000 Alpha virt. eigenvalues -- 0.88347 0.88578 0.88894 0.89348 0.89946 Alpha virt. eigenvalues -- 0.90282 0.90995 0.91433 0.91735 0.91989 Alpha virt. eigenvalues -- 0.92431 0.93086 0.93211 0.93954 0.94576 Alpha virt. eigenvalues -- 0.95422 0.95670 0.96165 0.96445 0.97122 Alpha virt. eigenvalues -- 0.98358 0.98494 0.99147 0.99947 1.00507 Alpha virt. eigenvalues -- 1.00863 1.01718 1.03220 1.03923 1.04659 Alpha virt. eigenvalues -- 1.05143 1.06149 1.07346 1.07967 1.09207 Alpha virt. eigenvalues -- 1.10429 1.12678 1.13178 1.14298 1.16995 Alpha virt. eigenvalues -- 1.17772 1.20494 1.21879 1.23368 1.25199 Alpha virt. eigenvalues -- 1.26227 1.27482 1.28975 1.32593 1.34005 Alpha virt. eigenvalues -- 1.34600 1.37189 1.38799 1.39542 1.41045 Alpha virt. eigenvalues -- 1.41997 1.43711 1.44205 1.45244 1.47497 Alpha virt. eigenvalues -- 1.48654 1.49867 1.51795 1.52621 1.53792 Alpha virt. eigenvalues -- 1.55007 1.56459 1.57455 1.58914 1.61352 Alpha virt. eigenvalues -- 1.62202 1.65407 1.65445 1.65980 1.67264 Alpha virt. eigenvalues -- 1.67954 1.70369 1.70517 1.71832 1.72247 Alpha virt. eigenvalues -- 1.73214 1.74188 1.74714 1.76095 1.77346 Alpha virt. eigenvalues -- 1.78157 1.79066 1.80819 1.81994 1.83180 Alpha virt. eigenvalues -- 1.83517 1.83989 1.84691 1.85111 1.86980 Alpha virt. eigenvalues -- 1.87407 1.87786 1.88320 1.89273 1.89539 Alpha virt. eigenvalues -- 1.91353 1.91998 1.92499 1.93535 1.93739 Alpha virt. eigenvalues -- 1.94281 1.95034 1.95687 1.96622 1.97579 Alpha virt. eigenvalues -- 1.98552 1.99691 2.00781 2.02022 2.03511 Alpha virt. eigenvalues -- 2.04013 2.04988 2.05470 2.05621 2.05806 Alpha virt. eigenvalues -- 2.07083 2.07160 2.08260 2.08651 2.09269 Alpha virt. eigenvalues -- 2.10337 2.11570 2.11805 2.12702 2.13002 Alpha virt. eigenvalues -- 2.13565 2.14431 2.14927 2.15685 2.16697 Alpha virt. eigenvalues -- 2.17200 2.17536 2.18980 2.20356 2.21887 Alpha virt. eigenvalues -- 2.23485 2.24229 2.25353 2.25711 2.26841 Alpha virt. eigenvalues -- 2.27145 2.28013 2.29148 2.30274 2.30857 Alpha virt. eigenvalues -- 2.32455 2.33489 2.34569 2.35335 2.35425 Alpha virt. eigenvalues -- 2.36728 2.37476 2.38976 2.39391 2.40391 Alpha virt. eigenvalues -- 2.41009 2.41300 2.42341 2.43480 2.44444 Alpha virt. eigenvalues -- 2.46526 2.47554 2.47954 2.48891 2.49711 Alpha virt. eigenvalues -- 2.50101 2.50797 2.51374 2.52991 2.53207 Alpha virt. eigenvalues -- 2.54953 2.55360 2.56963 2.57854 2.58696 Alpha virt. eigenvalues -- 2.59356 2.61305 2.61673 2.62963 2.63126 Alpha virt. eigenvalues -- 2.64270 2.64637 2.65171 2.66554 2.67267 Alpha virt. eigenvalues -- 2.68614 2.69362 2.70837 2.70887 2.71450 Alpha virt. eigenvalues -- 2.72713 2.73643 2.74934 2.75378 2.75820 Alpha virt. eigenvalues -- 2.77274 2.79204 2.79358 2.79889 2.80571 Alpha virt. eigenvalues -- 2.81563 2.82330 2.83212 2.84285 2.85302 Alpha virt. eigenvalues -- 2.85861 2.86550 2.87447 2.88279 2.88631 Alpha virt. eigenvalues -- 2.90003 2.90386 2.92509 2.93469 2.93765 Alpha virt. eigenvalues -- 2.95017 2.95879 2.99780 3.00171 3.02160 Alpha virt. eigenvalues -- 3.04707 3.05997 3.06957 3.10247 3.15302 Alpha virt. eigenvalues -- 3.21514 3.22549 3.23577 3.25965 3.26086 Alpha virt. eigenvalues -- 3.29613 3.30578 3.32524 3.33779 3.35766 Alpha virt. eigenvalues -- 3.36790 3.38209 3.39782 3.43638 3.43908 Alpha virt. eigenvalues -- 3.44813 3.45482 3.45640 3.46559 3.47238 Alpha virt. eigenvalues -- 3.48742 3.49575 3.50259 3.51114 3.51488 Alpha virt. eigenvalues -- 3.53362 3.54049 3.54713 3.56726 3.60637 Alpha virt. eigenvalues -- 3.93224 4.00120 4.14998 4.19362 4.27263 Alpha virt. eigenvalues -- 4.35997 4.37166 4.41540 4.44943 4.49433 Alpha virt. eigenvalues -- 4.53116 4.56789 4.57408 4.61171 4.62568 Alpha virt. eigenvalues -- 4.63559 4.69327 4.73706 4.80080 4.82250 Alpha virt. eigenvalues -- 4.88289 4.90681 4.96726 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.235058 2 C 0.117810 3 C -0.161293 4 C -0.251777 5 C -0.200663 6 C -0.056745 7 C 0.005355 8 H 0.096242 9 C -0.225475 10 C -0.036678 11 C 0.448043 12 C -0.026869 13 O -0.504313 14 C -0.314022 15 C -0.339911 16 C -0.294125 17 C -0.156106 18 C -0.196841 19 C -0.198629 20 H 0.128698 21 C -0.322419 22 S 0.092725 23 C -0.339933 24 C -0.329713 25 S 0.064012 26 H 0.108331 27 H 0.110348 28 H 0.121573 29 H 0.112771 30 H 0.102876 31 H 0.098637 32 H 0.090366 33 H 0.125629 34 H 0.112383 35 H 0.104803 36 H 0.101373 37 H 0.103618 38 H 0.092849 39 H 0.097825 40 H 0.129439 41 H 0.111454 42 H 0.117804 43 H 0.110307 44 H 0.108051 45 H 0.110339 46 H 0.101500 47 H 0.127200 48 H 0.106606 49 H 0.104818 50 H 0.158553 51 H 0.155264 52 H 0.156591 53 H 0.156375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016379 2 C 0.117810 3 C -0.065051 4 C -0.017433 5 C 0.000850 6 C 0.033621 7 C 0.005355 9 C 0.012537 10 C 0.092019 11 C 0.448043 12 C -0.026869 13 O -0.504313 14 C -0.004227 15 C -0.019798 16 C -0.294125 17 C 0.073152 18 C 0.021517 19 C 0.013210 21 C 0.016206 22 S 0.092725 23 C -0.026116 24 C -0.016746 25 S 0.064012 Electronic spatial extent (au): = 7777.5453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9362 Y= -1.2670 Z= 3.7381 Tot= 4.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.5989 YY= -151.6978 ZZ= -160.5556 XY= 4.9156 XZ= 2.5981 YZ= 5.8781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3519 YY= 0.2529 ZZ= -8.6048 XY= 4.9156 XZ= 2.5981 YZ= 5.8781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.7701 YYY= -3.1886 ZZZ= 4.5176 XYY= -30.2844 XXY= -46.7244 XXZ= 32.8391 XZZ= -0.0540 YZZ= -5.8595 YYZ= 13.7836 XYZ= 5.0845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6574.5527 YYYY= -2193.2815 ZZZZ= -1487.4026 XXXY= 241.9555 XXXZ= -27.2173 YYYX= 62.1875 YYYZ= 3.8936 ZZZX= -5.9232 ZZZY= 7.4331 XXYY= -1441.3410 XXZZ= -1423.2741 YYZZ= -619.3318 XXYZ= 31.5075 YYXZ= 22.5017 ZZXY= -2.3591 N-N= 2.555484472723D+03 E-N=-8.985903856260D+03 KE= 1.640908328120D+03 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\26-N ov-2013\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\17\\0,1\C,4.209729518,-4.7813924574,4.748 7911349\C,5.2212965418,-4.5699107571,5.8616486932\C,5.9343425763,-5.53 44690105,6.4569176353\C,7.2153518679,-3.7574029114,3.8245898067\C,4.62 71814172,-3.7330441979,3.676682177\C,5.8900639133,-3.0552016864,4.2649 376629\C,5.6278084453,-3.0993675177,5.8122725742\H,6.7202710682,-5.244 0097141,7.1464854915\C,5.8376149393,-6.9952232717,6.1252826359\C,6.702 2802149,-7.5232403545,4.9046818784\C,7.6672437623,-5.0959574405,4.4540 331343\C,7.3545056301,-6.5096720881,3.8497621587\O,8.5175073469,-5.050 352042,5.3358092305\C,4.4597047912,-2.1552632105,6.1879932113\C,6.8341 402835,-2.693652271,6.6679691143\C,5.9379169073,-8.7158117236,4.193038 2251\C,6.5536433848,-9.0750794421,2.8337976068\C,6.5275299451,-7.88205 40585,1.8494457802\C,6.529769204,-6.5024525497,2.5489742746\H,7.572143 5719,-8.0057221493,5.3588732875\C,8.8022700403,-6.9949032122,3.5095456 636\S,4.1000705905,-8.4251797856,3.9003536799\C,3.6176256924,-10.17629 48941,4.1205401299\C,4.2826265738,-10.6777904139,5.3959440339\S,6.0602 550732,-10.2150192815,5.3361582438\H,4.2127860158,-5.7994614868,4.3643 875921\H,3.1900327103,-4.5961815112,5.106611284\H,8.0447591914,-3.0816 487384,4.0491687373\H,7.1775515353,-3.8667611024,2.7361798239\H,3.8378 83022,-2.9932642335,3.5193324961\H,4.8262823174,-4.186843903,2.7030886 414\H,5.9752577061,-2.0185933076,3.9170242073\H,4.7952346355,-7.252990 7955,5.9390075952\H,6.1382471976,-7.5915843842,6.9906661252\H,4.256295 093,-2.2287212563,7.2612247607\H,4.7279465265,-1.1162985635,5.96645411 27\H,3.5293010886,-2.3771385809,5.661766977\H,7.0736862052,-1.63932908 3,6.4896162996\H,6.5964802659,-2.8005327205,7.7323042511\H,7.722694319 4,-3.2854178025,6.4556150525\H,6.0199497614,-9.929397104,2.4088578483\ H,7.5758547892,-9.425511548,3.0060980476\H,5.6347677591,-7.9490657621, 1.2219633967\H,7.3885280933,-7.9627890826,1.1784277886\H,5.5013051462, -6.2079108255,2.7652216691\H,6.924265418,-5.7587281799,1.8503027314\H, 9.4144101411,-6.9973283508,4.4114132969\H,8.8222243684,-7.9918668089,3 .076133413\H,9.2652192971,-6.312575679,2.7877593683\H,2.5268788886,-10 .2045683301,4.1954603352\H,3.9272054293,-10.7673560079,3.254301969\H,4 .2262955767,-11.7676279302,5.4708185027\H,3.8167042022,-10.2328604805, 6.2783262125\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.8650002\RMSD =4.374e-09\RMSF=3.772e-06\Dipole=-1.1859271,-0.4457101,-1.1775535\Quad rupole=-4.0260607,6.2732388,-2.2471782,4.3974064,-4.916049,-1.4613849\ PG=C01 [X(C20H30O1S2)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 12 hours 13 minutes 32.8 seconds. File lengths (MBytes): RWF= 285 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:21:46 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -- 17 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.209729518,-4.7813924574,4.7487911349 C,0,5.2212965418,-4.5699107571,5.8616486932 C,0,5.9343425763,-5.5344690105,6.4569176353 C,0,7.2153518679,-3.7574029114,3.8245898067 C,0,4.6271814172,-3.7330441979,3.676682177 C,0,5.8900639133,-3.0552016864,4.2649376629 C,0,5.6278084453,-3.0993675177,5.8122725742 H,0,6.7202710682,-5.2440097141,7.1464854915 C,0,5.8376149393,-6.9952232717,6.1252826359 C,0,6.7022802149,-7.5232403545,4.9046818784 C,0,7.6672437623,-5.0959574405,4.4540331343 C,0,7.3545056301,-6.5096720881,3.8497621587 O,0,8.5175073469,-5.050352042,5.3358092305 C,0,4.4597047912,-2.1552632105,6.1879932113 C,0,6.8341402835,-2.693652271,6.6679691143 C,0,5.9379169073,-8.7158117236,4.1930382251 C,0,6.5536433848,-9.0750794421,2.8337976068 C,0,6.5275299451,-7.8820540585,1.8494457802 C,0,6.529769204,-6.5024525497,2.5489742746 H,0,7.5721435719,-8.0057221493,5.3588732875 C,0,8.8022700403,-6.9949032122,3.5095456636 S,0,4.1000705905,-8.4251797856,3.9003536799 C,0,3.6176256924,-10.1762948941,4.1205401299 C,0,4.2826265738,-10.6777904139,5.3959440339 S,0,6.0602550732,-10.2150192815,5.3361582438 H,0,4.2127860158,-5.7994614868,4.3643875921 H,0,3.1900327103,-4.5961815112,5.106611284 H,0,8.0447591914,-3.0816487384,4.0491687373 H,0,7.1775515353,-3.8667611024,2.7361798239 H,0,3.837883022,-2.9932642335,3.5193324961 H,0,4.8262823174,-4.186843903,2.7030886414 H,0,5.9752577061,-2.0185933076,3.9170242073 H,0,4.7952346355,-7.2529907955,5.9390075952 H,0,6.1382471976,-7.5915843842,6.9906661252 H,0,4.256295093,-2.2287212563,7.2612247607 H,0,4.7279465265,-1.1162985635,5.9664541127 H,0,3.5293010886,-2.3771385809,5.661766977 H,0,7.0736862052,-1.639329083,6.4896162996 H,0,6.5964802659,-2.8005327205,7.7323042511 H,0,7.7226943194,-3.2854178025,6.4556150525 H,0,6.0199497614,-9.929397104,2.4088578483 H,0,7.5758547892,-9.425511548,3.0060980476 H,0,5.6347677591,-7.9490657621,1.2219633967 H,0,7.3885280933,-7.9627890826,1.1784277886 H,0,5.5013051462,-6.2079108255,2.7652216691 H,0,6.924265418,-5.7587281799,1.8503027314 H,0,9.4144101411,-6.9973283508,4.4114132969 H,0,8.8222243684,-7.9918668089,3.076133413 H,0,9.2652192971,-6.312575679,2.7877593683 H,0,2.5268788886,-10.2045683301,4.1954603352 H,0,3.9272054293,-10.7673560079,3.254301969 H,0,4.2262955767,-11.7676279302,5.4708185027 H,0,3.8167042022,-10.2328604805,6.2783262125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5565 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3391 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0852 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.501 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.5631 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5467 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0932 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0932 calculate D2E/DX2 analytically ! ! R15 R(5,31) 1.0925 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.57 calculate D2E/DX2 analytically ! ! R17 R(6,32) 1.0967 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.5482 calculate D2E/DX2 analytically ! ! R19 R(7,15) 1.5336 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.5863 calculate D2E/DX2 analytically ! ! R21 R(9,33) 1.0898 calculate D2E/DX2 analytically ! ! R22 R(9,34) 1.0931 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.6017 calculate D2E/DX2 analytically ! ! R24 R(10,16) 1.5852 calculate D2E/DX2 analytically ! ! R25 R(10,20) 1.0935 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.5689 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.2258 calculate D2E/DX2 analytically ! ! R28 R(12,19) 1.5402 calculate D2E/DX2 analytically ! ! R29 R(12,21) 1.5644 calculate D2E/DX2 analytically ! ! R30 R(14,35) 1.0948 calculate D2E/DX2 analytically ! ! R31 R(14,36) 1.0957 calculate D2E/DX2 analytically ! ! R32 R(14,37) 1.0917 calculate D2E/DX2 analytically ! ! R33 R(15,38) 1.0958 calculate D2E/DX2 analytically ! ! R34 R(15,39) 1.0958 calculate D2E/DX2 analytically ! ! R35 R(15,40) 1.0885 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.5348 calculate D2E/DX2 analytically ! ! R37 R(16,22) 1.8836 calculate D2E/DX2 analytically ! ! R38 R(16,25) 1.8893 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.5469 calculate D2E/DX2 analytically ! ! R40 R(17,41) 1.0933 calculate D2E/DX2 analytically ! ! R41 R(17,42) 1.0943 calculate D2E/DX2 analytically ! ! R42 R(18,19) 1.5468 calculate D2E/DX2 analytically ! ! R43 R(18,43) 1.0933 calculate D2E/DX2 analytically ! ! R44 R(18,44) 1.0946 calculate D2E/DX2 analytically ! ! R45 R(19,45) 1.0914 calculate D2E/DX2 analytically ! ! R46 R(19,46) 1.094 calculate D2E/DX2 analytically ! ! R47 R(21,47) 1.09 calculate D2E/DX2 analytically ! ! R48 R(21,48) 1.0873 calculate D2E/DX2 analytically ! ! R49 R(21,49) 1.0958 calculate D2E/DX2 analytically ! ! R50 R(22,23) 1.8297 calculate D2E/DX2 analytically ! ! R51 R(23,24) 1.5233 calculate D2E/DX2 analytically ! ! R52 R(23,50) 1.0937 calculate D2E/DX2 analytically ! ! R53 R(23,51) 1.0934 calculate D2E/DX2 analytically ! ! R54 R(24,25) 1.8379 calculate D2E/DX2 analytically ! ! R55 R(24,52) 1.0939 calculate D2E/DX2 analytically ! ! R56 R(24,53) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.4323 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 112.7832 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 110.904 calculate D2E/DX2 analytically ! ! A4 A(5,1,26) 112.7085 calculate D2E/DX2 analytically ! ! A5 A(5,1,27) 111.1277 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.0173 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.4585 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 106.7277 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 124.5054 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 118.3812 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 124.6421 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 116.5865 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 121.4568 calculate D2E/DX2 analytically ! ! A14 A(6,4,28) 107.9211 calculate D2E/DX2 analytically ! ! A15 A(6,4,29) 107.2015 calculate D2E/DX2 analytically ! ! A16 A(11,4,28) 103.2797 calculate D2E/DX2 analytically ! ! A17 A(11,4,29) 109.1664 calculate D2E/DX2 analytically ! ! A18 A(28,4,29) 106.993 calculate D2E/DX2 analytically ! ! A19 A(1,5,6) 104.5819 calculate D2E/DX2 analytically ! ! A20 A(1,5,30) 111.1795 calculate D2E/DX2 analytically ! ! A21 A(1,5,31) 112.5165 calculate D2E/DX2 analytically ! ! A22 A(6,5,30) 110.311 calculate D2E/DX2 analytically ! ! A23 A(6,5,31) 111.8118 calculate D2E/DX2 analytically ! ! A24 A(30,5,31) 106.5242 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 112.8047 calculate D2E/DX2 analytically ! ! A26 A(4,6,7) 113.9929 calculate D2E/DX2 analytically ! ! A27 A(4,6,32) 105.6268 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 103.0461 calculate D2E/DX2 analytically ! ! A29 A(5,6,32) 110.8787 calculate D2E/DX2 analytically ! ! A30 A(7,6,32) 110.622 calculate D2E/DX2 analytically ! ! A31 A(2,7,6) 95.9385 calculate D2E/DX2 analytically ! ! A32 A(2,7,14) 112.2519 calculate D2E/DX2 analytically ! ! A33 A(2,7,15) 116.5046 calculate D2E/DX2 analytically ! ! A34 A(6,7,14) 110.3679 calculate D2E/DX2 analytically ! ! A35 A(6,7,15) 114.2712 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 107.2619 calculate D2E/DX2 analytically ! ! A37 A(3,9,10) 117.3101 calculate D2E/DX2 analytically ! ! A38 A(3,9,33) 109.2429 calculate D2E/DX2 analytically ! ! A39 A(3,9,34) 109.7724 calculate D2E/DX2 analytically ! ! A40 A(10,9,33) 108.1262 calculate D2E/DX2 analytically ! ! A41 A(10,9,34) 106.1202 calculate D2E/DX2 analytically ! ! A42 A(33,9,34) 105.6242 calculate D2E/DX2 analytically ! ! A43 A(9,10,12) 121.2051 calculate D2E/DX2 analytically ! ! A44 A(9,10,16) 109.4521 calculate D2E/DX2 analytically ! ! A45 A(9,10,20) 105.1219 calculate D2E/DX2 analytically ! ! A46 A(12,10,16) 112.1314 calculate D2E/DX2 analytically ! ! A47 A(12,10,20) 103.2289 calculate D2E/DX2 analytically ! ! A48 A(16,10,20) 103.7741 calculate D2E/DX2 analytically ! ! A49 A(4,11,12) 124.3918 calculate D2E/DX2 analytically ! ! A50 A(4,11,13) 117.5953 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 116.6698 calculate D2E/DX2 analytically ! ! A52 A(10,12,11) 113.4342 calculate D2E/DX2 analytically ! ! A53 A(10,12,19) 109.9469 calculate D2E/DX2 analytically ! ! A54 A(10,12,21) 108.8931 calculate D2E/DX2 analytically ! ! A55 A(11,12,19) 115.3272 calculate D2E/DX2 analytically ! ! A56 A(11,12,21) 100.2987 calculate D2E/DX2 analytically ! ! A57 A(19,12,21) 108.2605 calculate D2E/DX2 analytically ! ! A58 A(7,14,35) 109.7041 calculate D2E/DX2 analytically ! ! A59 A(7,14,36) 110.149 calculate D2E/DX2 analytically ! ! A60 A(7,14,37) 113.7096 calculate D2E/DX2 analytically ! ! A61 A(35,14,36) 107.898 calculate D2E/DX2 analytically ! ! A62 A(35,14,37) 107.4905 calculate D2E/DX2 analytically ! ! A63 A(36,14,37) 107.6925 calculate D2E/DX2 analytically ! ! A64 A(7,15,38) 109.613 calculate D2E/DX2 analytically ! ! A65 A(7,15,39) 110.2148 calculate D2E/DX2 analytically ! ! A66 A(7,15,40) 112.9189 calculate D2E/DX2 analytically ! ! A67 A(38,15,39) 107.4185 calculate D2E/DX2 analytically ! ! A68 A(38,15,40) 108.2326 calculate D2E/DX2 analytically ! ! A69 A(39,15,40) 108.2712 calculate D2E/DX2 analytically ! ! A70 A(10,16,17) 112.3477 calculate D2E/DX2 analytically ! ! A71 A(10,16,22) 115.0973 calculate D2E/DX2 analytically ! ! A72 A(10,16,25) 107.1058 calculate D2E/DX2 analytically ! ! A73 A(17,16,22) 106.8542 calculate D2E/DX2 analytically ! ! A74 A(17,16,25) 108.9118 calculate D2E/DX2 analytically ! ! A75 A(22,16,25) 106.239 calculate D2E/DX2 analytically ! ! A76 A(16,17,18) 112.1006 calculate D2E/DX2 analytically ! ! A77 A(16,17,41) 109.3474 calculate D2E/DX2 analytically ! ! A78 A(16,17,42) 108.0756 calculate D2E/DX2 analytically ! ! A79 A(18,17,41) 110.3092 calculate D2E/DX2 analytically ! ! A80 A(18,17,42) 111.2814 calculate D2E/DX2 analytically ! ! A81 A(41,17,42) 105.484 calculate D2E/DX2 analytically ! ! A82 A(17,18,19) 113.5819 calculate D2E/DX2 analytically ! ! A83 A(17,18,43) 109.3741 calculate D2E/DX2 analytically ! ! A84 A(17,18,44) 108.6588 calculate D2E/DX2 analytically ! ! A85 A(19,18,43) 108.3856 calculate D2E/DX2 analytically ! ! A86 A(19,18,44) 109.9918 calculate D2E/DX2 analytically ! ! A87 A(43,18,44) 106.6164 calculate D2E/DX2 analytically ! ! A88 A(12,19,18) 112.2426 calculate D2E/DX2 analytically ! ! A89 A(12,19,45) 109.7856 calculate D2E/DX2 analytically ! ! A90 A(12,19,46) 110.4536 calculate D2E/DX2 analytically ! ! A91 A(18,19,45) 109.2037 calculate D2E/DX2 analytically ! ! A92 A(18,19,46) 108.5437 calculate D2E/DX2 analytically ! ! A93 A(45,19,46) 106.4309 calculate D2E/DX2 analytically ! ! A94 A(12,21,47) 109.9066 calculate D2E/DX2 analytically ! ! A95 A(12,21,48) 112.8357 calculate D2E/DX2 analytically ! ! A96 A(12,21,49) 109.943 calculate D2E/DX2 analytically ! ! A97 A(47,21,48) 108.5102 calculate D2E/DX2 analytically ! ! A98 A(47,21,49) 108.0057 calculate D2E/DX2 analytically ! ! A99 A(48,21,49) 107.4949 calculate D2E/DX2 analytically ! ! A100 A(16,22,23) 95.2157 calculate D2E/DX2 analytically ! ! A101 A(22,23,24) 107.5019 calculate D2E/DX2 analytically ! ! A102 A(22,23,50) 107.215 calculate D2E/DX2 analytically ! ! A103 A(22,23,51) 110.3261 calculate D2E/DX2 analytically ! ! A104 A(24,23,50) 111.6861 calculate D2E/DX2 analytically ! ! A105 A(24,23,51) 111.2075 calculate D2E/DX2 analytically ! ! A106 A(50,23,51) 108.8242 calculate D2E/DX2 analytically ! ! A107 A(23,24,25) 108.187 calculate D2E/DX2 analytically ! ! A108 A(23,24,52) 111.2748 calculate D2E/DX2 analytically ! ! A109 A(23,24,53) 110.853 calculate D2E/DX2 analytically ! ! A110 A(25,24,52) 107.6326 calculate D2E/DX2 analytically ! ! A111 A(25,24,53) 109.6463 calculate D2E/DX2 analytically ! ! A112 A(52,24,53) 109.1779 calculate D2E/DX2 analytically ! ! A113 A(16,25,24) 99.0249 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -130.4278 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) 29.6649 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -8.3683 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,7) 151.7244 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,3) 110.3686 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,7) -89.5387 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 2.2903 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,30) -116.7514 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,31) 123.8542 calculate D2E/DX2 analytically ! ! D10 D(26,1,5,6) -119.8193 calculate D2E/DX2 analytically ! ! D11 D(26,1,5,30) 121.139 calculate D2E/DX2 analytically ! ! D12 D(26,1,5,31) 1.7446 calculate D2E/DX2 analytically ! ! D13 D(27,1,5,6) 121.3397 calculate D2E/DX2 analytically ! ! D14 D(27,1,5,30) 2.298 calculate D2E/DX2 analytically ! ! D15 D(27,1,5,31) -117.0964 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,8) 171.9545 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -0.6148 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,8) 15.2645 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,9) -157.3048 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -48.0481 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,14) 66.827 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,15) -168.9576 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,6) 112.2846 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,14) -132.8404 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,15) -8.6249 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,10) 84.281 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,33) -39.1621 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,34) -154.5422 calculate D2E/DX2 analytically ! ! D29 D(8,3,9,10) -88.4091 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,33) 148.1478 calculate D2E/DX2 analytically ! ! D31 D(8,3,9,34) 32.7677 calculate D2E/DX2 analytically ! ! D32 D(11,4,6,5) -76.1505 calculate D2E/DX2 analytically ! ! D33 D(11,4,6,7) 40.9256 calculate D2E/DX2 analytically ! ! D34 D(11,4,6,32) 162.5805 calculate D2E/DX2 analytically ! ! D35 D(28,4,6,5) 165.1083 calculate D2E/DX2 analytically ! ! D36 D(28,4,6,7) -77.8156 calculate D2E/DX2 analytically ! ! D37 D(28,4,6,32) 43.8392 calculate D2E/DX2 analytically ! ! D38 D(29,4,6,5) 50.169 calculate D2E/DX2 analytically ! ! D39 D(29,4,6,7) 167.2451 calculate D2E/DX2 analytically ! ! D40 D(29,4,6,32) -71.1 calculate D2E/DX2 analytically ! ! D41 D(6,4,11,12) 94.0335 calculate D2E/DX2 analytically ! ! D42 D(6,4,11,13) -99.6714 calculate D2E/DX2 analytically ! ! D43 D(28,4,11,12) -144.9679 calculate D2E/DX2 analytically ! ! D44 D(28,4,11,13) 21.3273 calculate D2E/DX2 analytically ! ! D45 D(29,4,11,12) -31.3934 calculate D2E/DX2 analytically ! ! D46 D(29,4,11,13) 134.9017 calculate D2E/DX2 analytically ! ! D47 D(1,5,6,4) 91.3668 calculate D2E/DX2 analytically ! ! D48 D(1,5,6,7) -32.0151 calculate D2E/DX2 analytically ! ! D49 D(1,5,6,32) -150.3957 calculate D2E/DX2 analytically ! ! D50 D(30,5,6,4) -149.0061 calculate D2E/DX2 analytically ! ! D51 D(30,5,6,7) 87.612 calculate D2E/DX2 analytically ! ! D52 D(30,5,6,32) -30.7686 calculate D2E/DX2 analytically ! ! D53 D(31,5,6,4) -30.6602 calculate D2E/DX2 analytically ! ! D54 D(31,5,6,7) -154.0422 calculate D2E/DX2 analytically ! ! D55 D(31,5,6,32) 87.5772 calculate D2E/DX2 analytically ! ! D56 D(4,6,7,2) -74.6898 calculate D2E/DX2 analytically ! ! D57 D(4,6,7,14) 168.904 calculate D2E/DX2 analytically ! ! D58 D(4,6,7,15) 47.9315 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,2) 47.9 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,14) -68.5062 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,15) 170.5213 calculate D2E/DX2 analytically ! ! D62 D(32,6,7,2) 166.4599 calculate D2E/DX2 analytically ! ! D63 D(32,6,7,14) 50.0538 calculate D2E/DX2 analytically ! ! D64 D(32,6,7,15) -70.9187 calculate D2E/DX2 analytically ! ! D65 D(2,7,14,35) 71.7064 calculate D2E/DX2 analytically ! ! D66 D(2,7,14,36) -169.6655 calculate D2E/DX2 analytically ! ! D67 D(2,7,14,37) -48.688 calculate D2E/DX2 analytically ! ! D68 D(6,7,14,35) 177.4386 calculate D2E/DX2 analytically ! ! D69 D(6,7,14,36) -63.9332 calculate D2E/DX2 analytically ! ! D70 D(6,7,14,37) 57.0443 calculate D2E/DX2 analytically ! ! D71 D(15,7,14,35) -57.4957 calculate D2E/DX2 analytically ! ! D72 D(15,7,14,36) 61.1324 calculate D2E/DX2 analytically ! ! D73 D(15,7,14,37) -177.89 calculate D2E/DX2 analytically ! ! D74 D(2,7,15,38) 175.6598 calculate D2E/DX2 analytically ! ! D75 D(2,7,15,39) -66.3151 calculate D2E/DX2 analytically ! ! D76 D(2,7,15,40) 54.911 calculate D2E/DX2 analytically ! ! D77 D(6,7,15,38) 65.0695 calculate D2E/DX2 analytically ! ! D78 D(6,7,15,39) -176.9054 calculate D2E/DX2 analytically ! ! D79 D(6,7,15,40) -55.6794 calculate D2E/DX2 analytically ! ! D80 D(14,7,15,38) -57.6084 calculate D2E/DX2 analytically ! ! D81 D(14,7,15,39) 60.4167 calculate D2E/DX2 analytically ! ! D82 D(14,7,15,40) -178.3573 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,12) -14.9536 calculate D2E/DX2 analytically ! ! D84 D(3,9,10,16) -147.8798 calculate D2E/DX2 analytically ! ! D85 D(3,9,10,20) 101.2039 calculate D2E/DX2 analytically ! ! D86 D(33,9,10,12) 109.0552 calculate D2E/DX2 analytically ! ! D87 D(33,9,10,16) -23.8711 calculate D2E/DX2 analytically ! ! D88 D(33,9,10,20) -134.7874 calculate D2E/DX2 analytically ! ! D89 D(34,9,10,12) -138.0152 calculate D2E/DX2 analytically ! ! D90 D(34,9,10,16) 89.0586 calculate D2E/DX2 analytically ! ! D91 D(34,9,10,20) -21.8577 calculate D2E/DX2 analytically ! ! D92 D(9,10,12,11) 27.8789 calculate D2E/DX2 analytically ! ! D93 D(9,10,12,19) -102.9124 calculate D2E/DX2 analytically ! ! D94 D(9,10,12,21) 138.6289 calculate D2E/DX2 analytically ! ! D95 D(16,10,12,11) 159.6897 calculate D2E/DX2 analytically ! ! D96 D(16,10,12,19) 28.8983 calculate D2E/DX2 analytically ! ! D97 D(16,10,12,21) -89.5603 calculate D2E/DX2 analytically ! ! D98 D(20,10,12,11) -89.232 calculate D2E/DX2 analytically ! ! D99 D(20,10,12,19) 139.9766 calculate D2E/DX2 analytically ! ! D100 D(20,10,12,21) 21.518 calculate D2E/DX2 analytically ! ! D101 D(9,10,16,17) 167.4911 calculate D2E/DX2 analytically ! ! D102 D(9,10,16,22) 44.8951 calculate D2E/DX2 analytically ! ! D103 D(9,10,16,25) -72.9599 calculate D2E/DX2 analytically ! ! D104 D(12,10,16,17) 30.031 calculate D2E/DX2 analytically ! ! D105 D(12,10,16,22) -92.565 calculate D2E/DX2 analytically ! ! D106 D(12,10,16,25) 149.58 calculate D2E/DX2 analytically ! ! D107 D(20,10,16,17) -80.7046 calculate D2E/DX2 analytically ! ! D108 D(20,10,16,22) 156.6993 calculate D2E/DX2 analytically ! ! D109 D(20,10,16,25) 38.8444 calculate D2E/DX2 analytically ! ! D110 D(4,11,12,10) -128.5726 calculate D2E/DX2 analytically ! ! D111 D(4,11,12,19) -0.5117 calculate D2E/DX2 analytically ! ! D112 D(4,11,12,21) 115.4859 calculate D2E/DX2 analytically ! ! D113 D(13,11,12,10) 65.0171 calculate D2E/DX2 analytically ! ! D114 D(13,11,12,19) -166.922 calculate D2E/DX2 analytically ! ! D115 D(13,11,12,21) -50.9243 calculate D2E/DX2 analytically ! ! D116 D(10,12,19,18) -62.9067 calculate D2E/DX2 analytically ! ! D117 D(10,12,19,45) 58.7471 calculate D2E/DX2 analytically ! ! D118 D(10,12,19,46) 175.812 calculate D2E/DX2 analytically ! ! D119 D(11,12,19,18) 167.3142 calculate D2E/DX2 analytically ! ! D120 D(11,12,19,45) -71.0321 calculate D2E/DX2 analytically ! ! D121 D(11,12,19,46) 46.0329 calculate D2E/DX2 analytically ! ! D122 D(21,12,19,18) 55.941 calculate D2E/DX2 analytically ! ! D123 D(21,12,19,45) 177.5948 calculate D2E/DX2 analytically ! ! D124 D(21,12,19,46) -65.3403 calculate D2E/DX2 analytically ! ! D125 D(10,12,21,47) -61.2478 calculate D2E/DX2 analytically ! ! D126 D(10,12,21,48) 60.0076 calculate D2E/DX2 analytically ! ! D127 D(10,12,21,49) 179.9935 calculate D2E/DX2 analytically ! ! D128 D(11,12,21,47) 58.0542 calculate D2E/DX2 analytically ! ! D129 D(11,12,21,48) 179.3095 calculate D2E/DX2 analytically ! ! D130 D(11,12,21,49) -60.7045 calculate D2E/DX2 analytically ! ! D131 D(19,12,21,47) 179.2392 calculate D2E/DX2 analytically ! ! D132 D(19,12,21,48) -59.5055 calculate D2E/DX2 analytically ! ! D133 D(19,12,21,49) 60.4805 calculate D2E/DX2 analytically ! ! D134 D(10,16,17,18) -59.9242 calculate D2E/DX2 analytically ! ! D135 D(10,16,17,41) 177.4185 calculate D2E/DX2 analytically ! ! D136 D(10,16,17,42) 63.0731 calculate D2E/DX2 analytically ! ! D137 D(22,16,17,18) 67.2131 calculate D2E/DX2 analytically ! ! D138 D(22,16,17,41) -55.4443 calculate D2E/DX2 analytically ! ! D139 D(22,16,17,42) -169.7897 calculate D2E/DX2 analytically ! ! D140 D(25,16,17,18) -178.4148 calculate D2E/DX2 analytically ! ! D141 D(25,16,17,41) 58.9279 calculate D2E/DX2 analytically ! ! D142 D(25,16,17,42) -55.4175 calculate D2E/DX2 analytically ! ! D143 D(10,16,22,23) -146.7937 calculate D2E/DX2 analytically ! ! D144 D(17,16,22,23) 87.7132 calculate D2E/DX2 analytically ! ! D145 D(25,16,22,23) -28.4526 calculate D2E/DX2 analytically ! ! D146 D(10,16,25,24) 129.0809 calculate D2E/DX2 analytically ! ! D147 D(17,16,25,24) -109.1861 calculate D2E/DX2 analytically ! ! D148 D(22,16,25,24) 5.5857 calculate D2E/DX2 analytically ! ! D149 D(16,17,18,19) 26.6102 calculate D2E/DX2 analytically ! ! D150 D(16,17,18,43) -94.6087 calculate D2E/DX2 analytically ! ! D151 D(16,17,18,44) 149.3711 calculate D2E/DX2 analytically ! ! D152 D(41,17,18,19) 148.7206 calculate D2E/DX2 analytically ! ! D153 D(41,17,18,43) 27.5018 calculate D2E/DX2 analytically ! ! D154 D(41,17,18,44) -88.5185 calculate D2E/DX2 analytically ! ! D155 D(42,17,18,19) -94.5579 calculate D2E/DX2 analytically ! ! D156 D(42,17,18,43) 144.2232 calculate D2E/DX2 analytically ! ! D157 D(42,17,18,44) 28.203 calculate D2E/DX2 analytically ! ! D158 D(17,18,19,12) 34.2128 calculate D2E/DX2 analytically ! ! D159 D(17,18,19,45) -87.7729 calculate D2E/DX2 analytically ! ! D160 D(17,18,19,46) 156.5838 calculate D2E/DX2 analytically ! ! D161 D(43,18,19,12) 155.9834 calculate D2E/DX2 analytically ! ! D162 D(43,18,19,45) 33.9977 calculate D2E/DX2 analytically ! ! D163 D(43,18,19,46) -81.6456 calculate D2E/DX2 analytically ! ! D164 D(44,18,19,12) -87.8112 calculate D2E/DX2 analytically ! ! D165 D(44,18,19,45) 150.203 calculate D2E/DX2 analytically ! ! D166 D(44,18,19,46) 34.5598 calculate D2E/DX2 analytically ! ! D167 D(16,22,23,24) 48.1062 calculate D2E/DX2 analytically ! ! D168 D(16,22,23,50) 168.3269 calculate D2E/DX2 analytically ! ! D169 D(16,22,23,51) -73.3135 calculate D2E/DX2 analytically ! ! D170 D(22,23,24,25) -49.0518 calculate D2E/DX2 analytically ! ! D171 D(22,23,24,52) -167.0913 calculate D2E/DX2 analytically ! ! D172 D(22,23,24,53) 71.2028 calculate D2E/DX2 analytically ! ! D173 D(50,23,24,25) -166.3976 calculate D2E/DX2 analytically ! ! D174 D(50,23,24,52) 75.563 calculate D2E/DX2 analytically ! ! D175 D(50,23,24,53) -46.1429 calculate D2E/DX2 analytically ! ! D176 D(51,23,24,25) 71.8148 calculate D2E/DX2 analytically ! ! D177 D(51,23,24,52) -46.2247 calculate D2E/DX2 analytically ! ! D178 D(51,23,24,53) -167.9306 calculate D2E/DX2 analytically ! ! D179 D(23,24,25,16) 25.7536 calculate D2E/DX2 analytically ! ! D180 D(52,24,25,16) 146.0963 calculate D2E/DX2 analytically ! ! D181 D(53,24,25,16) -95.2529 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 1.524310 -1.639071 0.971841 2 6 0 2.026670 -1.260338 -0.410418 3 6 0 1.258016 -0.882268 -1.439682 4 6 0 2.704787 1.431112 0.629913 5 6 0 2.420233 -0.796269 1.925636 6 6 0 3.320459 0.037579 0.979762 7 6 0 3.504380 -0.908432 -0.259677 8 1 0 1.742999 -0.509884 -2.336161 9 6 0 -0.239144 -0.783762 -1.395533 10 6 0 -0.863716 0.557817 -0.824225 11 6 0 1.546580 1.569797 -0.385694 12 6 0 0.026721 1.601619 0.002318 13 8 0 1.830439 1.915717 -1.526887 14 6 0 4.363695 -2.137901 0.123663 15 6 0 4.175934 -0.242400 -1.466937 16 6 0 -2.234145 0.233998 -0.096229 17 6 0 -2.743573 1.415229 0.740971 18 6 0 -1.739999 1.821081 1.845989 19 6 0 -0.271882 1.470663 1.507635 20 1 0 -1.166021 1.129798 -1.705809 21 6 0 -0.346296 3.052902 -0.446961 22 16 0 -2.199354 -1.266847 1.041340 23 6 0 -3.932126 -1.758964 0.720461 24 6 0 -4.139687 -1.747392 -0.788566 25 16 0 -3.500985 -0.153291 -1.443239 26 1 0 0.463243 -1.437162 1.104545 27 1 0 1.653155 -2.712477 1.154378 28 1 0 3.495244 2.048512 0.195181 29 1 0 2.413398 1.902434 1.573827 30 1 0 3.032663 -1.439346 2.563137 31 1 0 1.836244 -0.160527 2.595149 32 1 0 4.288229 0.251637 1.449294 33 1 0 -0.636962 -1.616626 -0.816070 34 1 0 -0.647491 -0.903980 -2.402367 35 1 0 4.446930 -2.812215 -0.734807 36 1 0 5.374764 -1.819915 0.401344 37 1 0 3.957102 -2.715280 0.956195 38 1 0 5.206051 0.029872 -1.210977 39 1 0 4.221182 -0.942266 -2.308872 40 1 0 3.658301 0.656225 -1.797600 41 1 0 -3.709742 1.156379 1.182304 42 1 0 -2.946376 2.249639 0.062710 43 1 0 -2.007432 1.320526 2.780426 44 1 0 -1.835673 2.896126 2.028268 45 1 0 -0.060264 0.452512 1.839062 46 1 0 0.384740 2.127196 2.086173 47 1 0 -0.132314 3.179407 -1.508232 48 1 0 -1.392931 3.291973 -0.274969 49 1 0 0.253837 3.782121 0.108871 50 1 0 -4.067113 -2.760208 1.139305 51 1 0 -4.620764 -1.071887 1.219725 52 1 0 -5.201630 -1.808659 -1.043614 53 1 0 -3.608754 -2.577447 -1.260546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4205991 0.1715229 0.1569987 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2555.5660631036 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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. Nuclear repulsion after empirical dispersion term = 2555.4844727233 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2938 2870. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2593 1491. Error on total polarization charges = 0.01126 SCF Done: E(RB3LYP) = -1651.86500017 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.21D+01 1.13D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.55D-01 1.84D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 1.47D-03 1.18D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.89D-06 5.77D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 2.12D-08 5.87D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 6.70D-11 1.86D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.94D-13 7.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.2682 Anisotropy = 20.7051 XX= 157.5592 YX= 3.3141 ZX= 1.2613 XY= 12.8734 YY= 157.9353 ZY= 3.7004 XZ= -3.7815 YZ= 4.1029 ZZ= 177.3102 Eigenvalues: 149.1798 165.5533 178.0716 2 C Isotropic = 48.1933 Anisotropy = 136.9135 XX= -1.1256 YX= -18.0301 ZX= 38.4623 XY= -12.8204 YY= 115.8471 ZY= 47.6999 XZ= 39.5059 YZ= 53.9489 ZZ= 29.8583 Eigenvalues: -39.4585 44.5694 139.4689 3 C Isotropic = 62.0890 Anisotropy = 155.4415 XX= -3.0595 YX= -5.2276 ZX= 42.0178 XY= -10.1038 YY= 142.5659 ZY= 57.0201 XZ= 41.6131 YZ= 46.3028 ZZ= 46.7607 Eigenvalues: -33.3147 53.8651 165.7167 4 C Isotropic = 144.1660 Anisotropy = 22.1212 XX= 146.5319 YX= -0.4462 ZX= 17.0440 XY= 4.9992 YY= 146.4819 ZY= -8.7876 XZ= 13.3935 YZ= -2.7038 ZZ= 139.4841 Eigenvalues: 125.6958 147.8886 158.9134 5 C Isotropic = 161.4464 Anisotropy = 25.3049 XX= 161.2272 YX= 14.3019 ZX= -10.1520 XY= 12.2341 YY= 162.5472 ZY= -3.3708 XZ= -7.3548 YZ= -0.0718 ZZ= 160.5649 Eigenvalues: 146.4391 159.5839 178.3164 6 C Isotropic = 140.9218 Anisotropy = 21.4776 XX= 139.6746 YX= -3.1586 ZX= -4.0032 XY= 5.9744 YY= 138.5064 ZY= 14.5740 XZ= 0.5848 YZ= 12.1049 ZZ= 144.5843 Eigenvalues: 127.4790 140.0461 155.2402 7 C Isotropic = 141.6194 Anisotropy = 11.1878 XX= 143.7800 YX= 8.4621 ZX= -8.5170 XY= 0.3118 YY= 140.4238 ZY= 8.3402 XZ= -4.4256 YZ= 5.6057 ZZ= 140.6544 Eigenvalues: 129.4322 146.3481 149.0780 8 H Isotropic = 26.3743 Anisotropy = 6.3291 XX= 29.7902 YX= -1.2467 ZX= 2.8104 XY= -1.1890 YY= 23.6741 ZY= 0.6364 XZ= 0.8889 YZ= 1.2623 ZZ= 25.6586 Eigenvalues: 22.7852 25.7440 30.5937 9 C Isotropic = 160.3355 Anisotropy = 24.1033 XX= 168.5996 YX= -1.9133 ZX= -8.6184 XY= -1.7478 YY= 168.3810 ZY= 8.1116 XZ= -6.8173 YZ= 15.6852 ZZ= 144.0259 Eigenvalues: 137.7978 166.8044 176.4044 10 C Isotropic = 128.4057 Anisotropy = 35.6991 XX= 142.3244 YX= 11.5914 ZX= 8.9168 XY= 3.4221 YY= 126.5897 ZY= 18.1364 XZ= 9.4261 YZ= 14.6345 ZZ= 116.3030 Eigenvalues: 104.0203 128.9917 152.2051 11 C Isotropic = -26.9568 Anisotropy = 192.9616 XX= -91.5553 YX= -0.3191 ZX= -10.0522 XY= -2.6543 YY= 89.1315 ZY= 47.7300 XZ= -7.6093 YZ= 47.0872 ZZ= -78.4466 Eigenvalues: -99.4444 -83.1102 101.6843 12 C Isotropic = 135.0296 Anisotropy = 27.4864 XX= 151.1901 YX= -1.7305 ZX= -8.1475 XY= -4.6141 YY= 133.0748 ZY= 7.7437 XZ= -4.3158 YZ= 4.1769 ZZ= 120.8239 Eigenvalues: 117.7446 133.9903 153.3539 13 O Isotropic = -272.3052 Anisotropy = 905.5391 XX= -401.1797 YX= -47.1705 ZX= 173.9142 XY= -54.3463 YY= 230.4290 ZY= 354.0423 XZ= 95.9592 YZ= 274.0248 ZZ= -646.1648 Eigenvalues: -799.1591 -349.1440 331.3876 14 C Isotropic = 165.8828 Anisotropy = 39.3610 XX= 166.0785 YX= -18.1730 ZX= 6.4231 XY= -17.1670 YY= 177.4410 ZY= -6.1379 XZ= 4.6159 YZ= -6.2948 ZZ= 154.1290 Eigenvalues: 151.8688 153.6563 192.1235 15 C Isotropic = 171.8069 Anisotropy = 25.2914 XX= 168.3148 YX= 6.5897 ZX= -12.1601 XY= -2.4148 YY= 169.8019 ZY= -9.3034 XZ= -6.9788 YZ= -11.3643 ZZ= 177.3039 Eigenvalues: 159.8101 166.9427 188.6678 16 C Isotropic = 97.2400 Anisotropy = 41.7392 XX= 90.8687 YX= -0.2498 ZX= 19.3027 XY= 16.4645 YY= 100.7380 ZY= -25.6000 XZ= 25.4202 YZ= -15.4313 ZZ= 100.1132 Eigenvalues: 62.4349 104.2190 125.0661 17 C Isotropic = 150.6828 Anisotropy = 33.8677 XX= 140.7319 YX= -1.1075 ZX= 6.4117 XY= 0.2067 YY= 157.0263 ZY= 14.7043 XZ= 10.1281 YZ= 18.6159 ZZ= 154.2902 Eigenvalues: 133.0730 145.7141 173.2613 18 C Isotropic = 169.0193 Anisotropy = 15.3838 XX= 176.5588 YX= 2.6854 ZX= 3.5604 XY= -0.9861 YY= 160.1783 ZY= 6.8959 XZ= 4.1582 YZ= 6.8600 ZZ= 170.3208 Eigenvalues: 156.6536 171.1291 179.2752 19 C Isotropic = 163.3644 Anisotropy = 9.8109 XX= 167.4242 YX= 0.8525 ZX= -4.3873 XY= 1.6455 YY= 154.7179 ZY= -1.0162 XZ= 1.7751 YZ= -6.2556 ZZ= 167.9512 Eigenvalues: 153.7269 166.4614 169.9050 20 H Isotropic = 28.3259 Anisotropy = 2.9771 XX= 27.5643 YX= 1.5984 ZX= 1.8636 XY= 2.6589 YY= 28.4086 ZY= -1.1934 XZ= 0.7728 YZ= -1.6741 ZZ= 29.0049 Eigenvalues: 24.9058 29.7612 30.3107 21 C Isotropic = 158.3138 Anisotropy = 37.9652 XX= 142.8347 YX= -6.4946 ZX= 0.2013 XY= -4.3010 YY= 179.5794 ZY= -13.7945 XZ= -2.9169 YZ= -6.9025 ZZ= 152.5271 Eigenvalues: 141.1556 150.1618 183.6239 22 S Isotropic = 421.1869 Anisotropy = 334.7205 XX= 399.4702 YX= 149.8388 ZX= -20.5099 XY= 98.7908 YY= 473.1461 ZY= -133.2011 XZ= -81.5483 YZ= -138.9335 ZZ= 390.9444 Eigenvalues: 273.9836 345.2431 644.3339 23 C Isotropic = 146.7143 Anisotropy = 40.3179 XX= 158.1647 YX= 25.4338 ZX= 15.9267 XY= 17.4344 YY= 119.6749 ZY= -6.5170 XZ= 9.8801 YZ= -22.4033 ZZ= 162.3035 Eigenvalues: 104.1923 162.3578 173.5929 24 C Isotropic = 147.9931 Anisotropy = 32.3327 XX= 133.0415 YX= 18.8872 ZX= 7.2808 XY= 25.5341 YY= 149.6494 ZY= -16.0031 XZ= 26.8019 YZ= -1.9419 ZZ= 161.2884 Eigenvalues: 110.4333 163.9978 169.5482 25 S Isotropic = 374.4980 Anisotropy = 465.9554 XX= 461.1626 YX= 168.8277 ZX= 184.7151 XY= 172.7543 YY= 264.2015 ZY= 79.9342 XZ= 180.9182 YZ= 41.5136 ZZ= 398.1299 Eigenvalues: 155.7394 282.6197 685.1350 26 H Isotropic = 29.1285 Anisotropy = 13.2938 XX= 37.6980 YX= -2.3410 ZX= 1.8012 XY= -0.9405 YY= 24.7472 ZY= -0.6609 XZ= 0.1820 YZ= -0.7759 ZZ= 24.9403 Eigenvalues: 24.0890 25.3055 37.9910 27 H Isotropic = 29.4853 Anisotropy = 8.8371 XX= 28.7622 YX= 0.0566 ZX= 0.3442 XY= 0.3375 YY= 34.7729 ZY= -2.9382 XZ= 0.4287 YZ= -2.0803 ZZ= 24.9209 Eigenvalues: 24.2789 28.8003 35.3767 28 H Isotropic = 29.3342 Anisotropy = 6.9401 XX= 28.9782 YX= 1.4090 ZX= -1.9757 XY= 3.3838 YY= 32.5137 ZY= -1.9217 XZ= 0.5141 YZ= -0.3173 ZZ= 26.5106 Eigenvalues: 26.2596 27.7820 33.9609 29 H Isotropic = 29.2100 Anisotropy = 3.8208 XX= 31.0434 YX= -0.3095 ZX= 1.2766 XY= -0.4678 YY= 29.5694 ZY= 4.1415 XZ= -1.2857 YZ= 1.9746 ZZ= 27.0171 Eigenvalues: 24.9722 30.9006 31.7571 30 H Isotropic = 29.5311 Anisotropy = 9.4761 XX= 28.5793 YX= -2.0147 ZX= 2.5309 XY= -2.2351 YY= 27.7747 ZY= -3.6317 XZ= 2.8766 YZ= -3.5975 ZZ= 32.2393 Eigenvalues: 25.5843 27.1605 35.8485 31 H Isotropic = 30.1314 Anisotropy = 6.2115 XX= 30.8334 YX= -2.9956 ZX= -0.9072 XY= -2.1673 YY= 27.9252 ZY= 2.2540 XZ= -1.3160 YZ= 2.4152 ZZ= 31.6357 Eigenvalues: 25.9872 30.1347 34.2725 32 H Isotropic = 29.7887 Anisotropy = 7.6333 XX= 33.3425 YX= 0.8701 ZX= 2.6335 XY= 1.4879 YY= 28.2183 ZY= 0.7204 XZ= 3.3049 YZ= 0.2487 ZZ= 27.8053 Eigenvalues: 26.5137 27.9748 34.8775 33 H Isotropic = 28.4184 Anisotropy = 8.0679 XX= 32.4326 YX= 0.0531 ZX= -4.1228 XY= 1.5756 YY= 27.3289 ZY= -1.9617 XZ= -2.0370 YZ= -0.0490 ZZ= 25.4938 Eigenvalues: 24.1835 27.2748 33.7971 34 H Isotropic = 29.0101 Anisotropy = 8.3162 XX= 29.2972 YX= -1.2174 ZX= 0.9686 XY= -0.1425 YY= 24.5573 ZY= 4.3432 XZ= 0.5595 YZ= 2.9418 ZZ= 33.1759 Eigenvalues: 23.0928 29.3834 34.5543 35 H Isotropic = 30.8240 Anisotropy = 9.7629 XX= 28.8309 YX= -3.2521 ZX= -1.7729 XY= -3.5993 YY= 33.9777 ZY= 3.8303 XZ= -1.2750 YZ= 2.5846 ZZ= 29.6635 Eigenvalues: 27.1152 28.0243 37.3326 36 H Isotropic = 30.8345 Anisotropy = 9.8802 XX= 36.4994 YX= -1.2012 ZX= 1.8440 XY= -2.8761 YY= 28.1961 ZY= -0.8971 XZ= 2.0921 YZ= -0.5039 ZZ= 27.8082 Eigenvalues: 27.2470 27.8353 37.4213 37 H Isotropic = 30.1582 Anisotropy = 7.7053 XX= 29.4791 YX= -3.2776 ZX= -1.1332 XY= -2.5126 YY= 32.0186 ZY= -4.7424 XZ= -2.2575 YZ= -3.4842 ZZ= 28.9767 Eigenvalues: 24.2665 30.9129 35.2950 38 H Isotropic = 30.8696 Anisotropy = 9.4635 XX= 35.9008 YX= 2.5834 ZX= -1.4760 XY= 2.5044 YY= 28.1188 ZY= -1.1351 XZ= -2.2434 YZ= -1.1566 ZZ= 28.5892 Eigenvalues: 27.0593 28.3710 37.1786 39 H Isotropic = 30.7690 Anisotropy = 9.2483 XX= 28.9794 YX= -1.0046 ZX= -2.8130 XY= -1.1088 YY= 28.2806 ZY= 2.2692 XZ= -2.6069 YZ= 2.7412 ZZ= 35.0472 Eigenvalues: 27.4122 27.9603 36.9346 40 H Isotropic = 29.1720 Anisotropy = 8.9887 XX= 28.1294 YX= -2.7408 ZX= -1.7590 XY= -4.6064 YY= 31.1945 ZY= -4.3071 XZ= -1.4974 YZ= -4.7506 ZZ= 28.1920 Eigenvalues: 22.5990 29.7524 35.1644 41 H Isotropic = 29.5932 Anisotropy = 6.1879 XX= 33.0592 YX= 0.1280 ZX= -2.0089 XY= -0.4017 YY= 28.8330 ZY= 2.6605 XZ= -1.6124 YZ= 2.5968 ZZ= 26.8876 Eigenvalues: 24.8104 30.2508 33.7185 42 H Isotropic = 29.5192 Anisotropy = 7.4445 XX= 28.9984 YX= -2.0500 ZX= 2.0306 XY= -1.6940 YY= 33.3085 ZY= -1.5163 XZ= 1.3192 YZ= -1.4032 ZZ= 26.2506 Eigenvalues: 25.4178 28.6576 34.4821 43 H Isotropic = 29.7251 Anisotropy = 9.1049 XX= 28.3988 YX= 0.9230 ZX= -2.7661 XY= 0.8126 YY= 25.9410 ZY= 0.6301 XZ= -2.5399 YZ= -0.5600 ZZ= 34.8356 Eigenvalues: 25.5687 27.8116 35.7950 44 H Isotropic = 30.0614 Anisotropy = 10.5654 XX= 28.0804 YX= -1.4720 ZX= -0.7291 XY= -1.7379 YY= 33.9138 ZY= 4.7638 XZ= -0.8997 YZ= 5.0839 ZZ= 28.1901 Eigenvalues: 25.3531 27.7261 37.1050 45 H Isotropic = 29.7979 Anisotropy = 8.0078 XX= 31.9177 YX= -3.1437 ZX= 1.5853 XY= -3.2574 YY= 30.4699 ZY= -1.2205 XZ= 1.5627 YZ= -2.2591 ZZ= 27.0061 Eigenvalues: 26.2666 27.9907 35.1364 46 H Isotropic = 30.1356 Anisotropy = 8.3744 XX= 33.5189 YX= 1.3915 ZX= 2.3311 XY= 0.6687 YY= 28.0303 ZY= 4.2970 XZ= 3.1158 YZ= 3.1802 ZZ= 28.8576 Eigenvalues: 24.5451 30.1432 35.7186 47 H Isotropic = 30.2582 Anisotropy = 8.5465 XX= 27.6842 YX= 0.3656 ZX= -1.5470 XY= -0.7904 YY= 30.2142 ZY= -5.3479 XZ= -2.1360 YZ= -2.5734 ZZ= 32.8761 Eigenvalues: 26.1782 28.6404 35.9558 48 H Isotropic = 30.2710 Anisotropy = 5.6881 XX= 31.9663 YX= -0.6969 ZX= -1.3866 XY= -2.3750 YY= 32.7228 ZY= -2.4522 XZ= -1.4661 YZ= -2.0865 ZZ= 26.1240 Eigenvalues: 24.9398 31.8102 34.0631 49 H Isotropic = 31.1105 Anisotropy = 9.9951 XX= 28.6437 YX= 2.6121 ZX= 0.7285 XY= 1.9783 YY= 37.0554 ZY= 1.6235 XZ= 0.8167 YZ= 0.3763 ZZ= 27.6324 Eigenvalues: 27.2077 28.3499 37.7739 50 H Isotropic = 28.4951 Anisotropy = 13.1970 XX= 27.0676 YX= 5.1404 ZX= -1.1212 XY= 5.2734 YY= 31.0141 ZY= -4.2919 XZ= -1.6951 YZ= -6.1354 ZZ= 27.4037 Eigenvalues: 22.3613 25.8309 37.2931 51 H Isotropic = 28.3772 Anisotropy = 11.2363 XX= 33.7377 YX= 0.1705 ZX= -4.2971 XY= 0.1398 YY= 23.9423 ZY= 1.6449 XZ= -4.0697 YZ= 2.0626 ZZ= 27.4514 Eigenvalues: 22.7591 26.5043 35.8680 52 H Isotropic = 28.7119 Anisotropy = 13.5608 XX= 34.5156 YX= 4.6719 ZX= 3.1725 XY= 4.3961 YY= 25.7032 ZY= 0.1597 XZ= 5.0493 YZ= 0.6023 ZZ= 25.9169 Eigenvalues: 22.9359 25.4474 37.7524 53 H Isotropic = 28.5190 Anisotropy = 10.7070 XX= 24.6242 YX= 1.2208 ZX= -0.7606 XY= 1.4710 YY= 33.9460 ZY= 3.5487 XZ= -1.0463 YZ= 3.9648 ZZ= 26.9868 Eigenvalues: 23.5316 26.3684 35.6570 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 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= 4.7113, EpsInf= 2.0906) 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=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 1.97D+02 3.55D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.28D+01 5.69D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.05D-01 5.23D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 4.83D-04 1.82D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 7.04D-07 5.47D-05. 89 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 6.95D-10 1.65D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 6.13D-13 6.25D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 8.50D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 892 with 162 vectors. Isotropic polarizability for W= 0.000000 300.70 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.184114D+02 0.109321D+02 0.152664D+02 2 -0.572491D+01 -0.283096D+01 0.372538D+02 3 0.534616D+02 0.134499D+02 -0.119460D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.125382D+02 0.203608D+02 0.117307D+03 2 -0.608990D+02 0.128526D+02 0.771299D+02 3 -0.147041D+02 -0.148292D+01 -0.253908D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.425396D+01 -0.636906D+01 -0.435658D+01 2 -0.636906D+01 0.644585D+01 -0.322005D+01 3 -0.435658D+01 -0.322005D+01 0.144254D+01 OR G Eigenvalues: -9.7531 3.7941 9.5934 Iso= -1.2115 Eigenvectors: (1) 0.807714 0.403099 0.430244 (2) -0.459725 -0.026271 0.887673 (3) -0.369123 0.914779 -0.164095 w= 0.000000 a.u., Optical Rotation Beta= -1.2115 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -133.57 deg. AAT (total): -0.0029 0.0784 -0.1863 0.3400 -0.0627 0.3263 0.1802 -0.1127 0.0629 0.0670 0.0627 0.0851 0.1093 -0.0712 -0.2780 -0.1622 -0.3067 -0.1687 0.0041 -0.1472 0.0831 -0.3136 0.0885 -0.2345 -0.0054 0.3321 0.0417 -0.3528 -0.0593 0.6725 0.7245 0.2217 -1.2846 -0.0933 0.1326 -0.0273 -0.0433 -0.1233 -0.0680 0.1047 0.0441 0.0155 0.0024 -0.0864 0.1119 0.0468 0.0867 -0.1108 -0.2692 -0.0351 0.5749 0.0180 -0.1566 0.0403 -0.0778 -0.1919 0.2141 0.0643 0.1348 -0.0873 0.0224 -0.0275 -0.0836 -0.0528 -0.1345 -0.1155 -0.1774 0.0030 -0.0234 0.0477 -0.0943 -0.0021 -0.1105 0.1343 -0.0515 0.0155 -0.1522 0.4714 0.0898 -0.2461 0.2280 0.0106 0.0794 0.0075 0.0726 0.0910 -0.1000 -0.0405 0.0384 -0.1723 0.1621 -0.1125 -1.7110 0.4942 0.1181 0.5979 1.3376 -0.5976 -0.1934 0.0189 -0.1038 0.4828 -0.1709 -0.3554 0.9354 0.0511 -0.1189 0.3714 0.2232 0.7917 1.1212 -1.4750 -0.2682 -0.8826 -1.6678 0.8604 -0.0154 0.0381 0.0255 0.0344 0.0675 -0.0027 0.0219 0.0600 -0.0806 -0.0461 0.0311 0.1148 0.1280 -0.1777 -0.1320 -0.1331 -0.0567 0.0211 0.1025 0.1569 -0.1483 -0.2282 -0.2202 0.0038 -0.4990 0.1412 0.4304 -0.0358 -0.0664 0.0849 0.1261 -0.0839 0.1029 -0.0652 -0.0932 -0.0067 0.0217 0.0028 -0.0634 -0.0169 0.0396 -0.0259 -0.0450 -0.0010 0.0155 0.0504 -0.0047 -0.0784 -0.0914 -0.0506 -0.0127 -0.1461 0.1535 0.1517 0.0068 0.0090 -0.1104 -0.0470 0.1351 -0.0837 -0.0121 0.0124 0.0848 0.0370 0.0012 0.0451 -0.0637 0.0653 0.0243 0.0741 -0.1444 0.0074 -0.0090 0.0267 -0.3034 -0.1336 0.3105 -0.0719 0.0552 0.3383 -0.2205 -0.0268 -0.2920 0.3357 0.2979 -0.0762 0.5130 0.3307 0.0878 0.2667 0.0404 0.3216 -0.3130 -0.2426 0.2422 -0.3855 -0.7272 -0.1249 -0.1497 0.1908 -0.0740 0.3979 0.2834 -0.4288 -0.1308 0.5822 -0.1477 -0.7240 0.0553 -0.0571 -0.0802 -0.1772 -0.0329 0.0422 0.0154 0.0625 0.1135 0.0747 0.0163 0.0307 0.2222 0.0578 -0.0249 -0.0247 -0.1170 -0.0093 -0.0364 0.0579 -0.0993 -0.0712 0.1371 -0.0738 0.1198 0.0231 -0.0919 0.0493 0.0766 0.1284 -0.0976 -0.2253 0.1201 -0.0525 0.0251 0.2427 -0.2312 -0.0003 0.0841 0.0652 0.0464 -0.0716 -0.0416 -0.1585 -0.1338 0.0500 -0.0516 -0.1167 -0.0321 0.0648 0.2022 -0.0759 0.2632 0.2886 -0.0866 0.0007 0.0916 -0.0384 0.0559 0.0228 -0.1067 0.0185 0.0012 -0.0229 0.0762 0.1352 0.2537 -0.1621 0.0174 -0.0361 -0.1163 0.0231 -0.0791 0.0691 -0.1700 -0.0074 0.1162 0.0103 -0.0274 0.0861 0.1490 -0.0518 -0.0094 -0.1114 0.1815 0.2537 0.2306 -0.1091 0.0568 0.2107 -0.2735 0.0934 0.1715 -0.3265 -0.0212 0.0254 0.0494 0.0210 -0.2064 -0.0968 -0.0639 -0.0628 -0.0142 -0.2470 -0.2781 -0.1703 0.0594 0.2581 0.3650 -0.0652 0.2485 -0.1927 -0.0298 0.0725 0.2064 0.0118 -0.1198 -0.0345 -0.0101 -0.1885 0.0970 0.0426 0.2882 -0.1191 -0.1855 0.2541 -0.2089 -0.0549 -0.0694 -0.1713 0.0489 -0.1214 -0.0203 0.1802 0.0237 0.1735 0.0792 0.0833 0.2412 -0.0846 -0.0053 -0.0483 -0.0584 0.0495 -0.0854 -0.0345 -0.1419 -0.2365 0.2022 0.1333 0.1817 -0.0396 -0.1482 -0.1026 0.0807 0.0730 0.1379 -0.0298 0.0677 -0.0033 -0.3511 -0.0242 -0.0851 -0.0632 -0.0695 -0.0953 0.1572 -0.0466 0.1711 0.1753 0.0020 0.1175 -0.0149 0.1393 0.1128 0.1922 0.0725 -0.0848 -0.1841 0.0103 -0.0263 -0.0029 -0.0386 -0.0200 -0.0714 -0.1592 0.1362 0.0800 -0.1344 0.1061 0.0150 -0.2095 -0.1418 0.1717 0.0449 0.0624 -0.2040 -0.0683 -0.0368 0.0788 0.0728 0.2145 -0.0594 -0.0579 -0.3157 0.1534 0.1186 -0.0347 -0.1493 0.0838 0.0086 -0.2002 -0.0003 0.2232 0.0230 -0.0654 0.1584 0.0624 -0.0002 0.2142 -0.0150 0.1279 0.1034 -0.0967 -0.0233 -0.1953 -0.0793 0.0446 -0.4151 0.0015 -0.1614 -0.0307 0.1102 0.0075 0.0981 0.0149 -0.0311 -0.0559 -0.0266 0.0550 -0.1579 0.0360 0.1652 -0.0769 -0.0835 0.0300 -0.0140 -0.0209 -0.0755 0.5380 -0.0118 -0.1001 -0.0002 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87832 -88.87500 -19.12943 -10.27542 -10.25972 Alpha occ. eigenvalues -- -10.22669 -10.22392 -10.21031 -10.21012 -10.19447 Alpha occ. eigenvalues -- -10.19411 -10.18892 -10.18735 -10.18307 -10.18227 Alpha occ. eigenvalues -- -10.17973 -10.17859 -10.17812 -10.17718 -10.17301 Alpha occ. eigenvalues -- -10.17265 -10.16981 -10.16106 -7.93923 -7.93600 Alpha occ. eigenvalues -- -5.90424 -5.90120 -5.90096 -5.89764 -5.89381 Alpha occ. eigenvalues -- -5.89046 -1.03311 -0.86715 -0.85704 -0.82574 Alpha occ. eigenvalues -- -0.78504 -0.77178 -0.75519 -0.75165 -0.73370 Alpha occ. eigenvalues -- -0.72874 -0.69706 -0.68047 -0.67161 -0.65450 Alpha occ. eigenvalues -- -0.64182 -0.61991 -0.59491 -0.58878 -0.58289 Alpha occ. eigenvalues -- -0.55414 -0.52152 -0.49740 -0.49338 -0.48914 Alpha occ. eigenvalues -- -0.48398 -0.47644 -0.46687 -0.46033 -0.45381 Alpha occ. eigenvalues -- -0.44504 -0.43917 -0.43436 -0.42340 -0.41613 Alpha occ. eigenvalues -- -0.41125 -0.40600 -0.39763 -0.39514 -0.39116 Alpha occ. eigenvalues -- -0.38843 -0.38290 -0.37818 -0.36862 -0.36575 Alpha occ. eigenvalues -- -0.36243 -0.35785 -0.35641 -0.35434 -0.34960 Alpha occ. eigenvalues -- -0.33653 -0.33568 -0.32823 -0.32535 -0.31984 Alpha occ. eigenvalues -- -0.31245 -0.30860 -0.30701 -0.30082 -0.29342 Alpha occ. eigenvalues -- -0.28699 -0.23836 -0.23454 -0.22842 -0.22169 Alpha virt. eigenvalues -- -0.01922 -0.00536 0.02057 0.03698 0.05769 Alpha virt. eigenvalues -- 0.06331 0.08017 0.08806 0.09845 0.10809 Alpha virt. eigenvalues -- 0.11541 0.12009 0.12098 0.12975 0.13556 Alpha virt. eigenvalues -- 0.13675 0.14308 0.14551 0.14842 0.15806 Alpha virt. eigenvalues -- 0.15879 0.16686 0.16703 0.17294 0.17460 Alpha virt. eigenvalues -- 0.18091 0.18434 0.18832 0.19042 0.19680 Alpha virt. eigenvalues -- 0.19926 0.20334 0.20671 0.21506 0.21546 Alpha virt. eigenvalues -- 0.22013 0.22753 0.23285 0.23918 0.24195 Alpha virt. eigenvalues -- 0.24416 0.24603 0.25150 0.25938 0.26270 Alpha virt. eigenvalues -- 0.26581 0.27557 0.28092 0.28380 0.29808 Alpha virt. eigenvalues -- 0.30906 0.31429 0.32094 0.33694 0.35184 Alpha virt. eigenvalues -- 0.36060 0.37041 0.37255 0.38789 0.40210 Alpha virt. eigenvalues -- 0.40848 0.42367 0.44036 0.45338 0.46083 Alpha virt. eigenvalues -- 0.47045 0.48057 0.48691 0.50147 0.50757 Alpha virt. eigenvalues -- 0.51778 0.52798 0.53413 0.53650 0.54778 Alpha virt. eigenvalues -- 0.55491 0.56614 0.57713 0.58181 0.58479 Alpha virt. eigenvalues -- 0.59066 0.59603 0.60632 0.60839 0.61887 Alpha virt. eigenvalues -- 0.62573 0.63425 0.63713 0.64127 0.64350 Alpha virt. eigenvalues -- 0.66026 0.66532 0.67053 0.68055 0.68483 Alpha virt. eigenvalues -- 0.69366 0.70185 0.70673 0.71892 0.72128 Alpha virt. eigenvalues -- 0.72580 0.73629 0.74952 0.75902 0.76671 Alpha virt. eigenvalues -- 0.77350 0.77655 0.78559 0.79821 0.80884 Alpha virt. eigenvalues -- 0.80998 0.81436 0.81947 0.82392 0.82958 Alpha virt. eigenvalues -- 0.83469 0.84469 0.84746 0.85368 0.85655 Alpha virt. eigenvalues -- 0.85868 0.86361 0.86581 0.87382 0.88000 Alpha virt. eigenvalues -- 0.88347 0.88578 0.88894 0.89348 0.89946 Alpha virt. eigenvalues -- 0.90282 0.90995 0.91433 0.91735 0.91989 Alpha virt. eigenvalues -- 0.92431 0.93086 0.93211 0.93954 0.94576 Alpha virt. eigenvalues -- 0.95422 0.95670 0.96165 0.96445 0.97122 Alpha virt. eigenvalues -- 0.98358 0.98494 0.99147 0.99947 1.00507 Alpha virt. eigenvalues -- 1.00863 1.01718 1.03220 1.03923 1.04659 Alpha virt. eigenvalues -- 1.05143 1.06149 1.07346 1.07967 1.09207 Alpha virt. eigenvalues -- 1.10429 1.12678 1.13178 1.14298 1.16995 Alpha virt. eigenvalues -- 1.17772 1.20494 1.21879 1.23368 1.25199 Alpha virt. eigenvalues -- 1.26227 1.27482 1.28975 1.32593 1.34005 Alpha virt. eigenvalues -- 1.34600 1.37189 1.38799 1.39542 1.41045 Alpha virt. eigenvalues -- 1.41997 1.43711 1.44205 1.45244 1.47497 Alpha virt. eigenvalues -- 1.48654 1.49867 1.51795 1.52621 1.53792 Alpha virt. eigenvalues -- 1.55007 1.56459 1.57455 1.58914 1.61352 Alpha virt. eigenvalues -- 1.62202 1.65407 1.65445 1.65980 1.67264 Alpha virt. eigenvalues -- 1.67954 1.70369 1.70517 1.71832 1.72247 Alpha virt. eigenvalues -- 1.73214 1.74188 1.74714 1.76095 1.77346 Alpha virt. eigenvalues -- 1.78157 1.79066 1.80819 1.81994 1.83180 Alpha virt. eigenvalues -- 1.83517 1.83989 1.84691 1.85111 1.86980 Alpha virt. eigenvalues -- 1.87407 1.87786 1.88320 1.89273 1.89539 Alpha virt. eigenvalues -- 1.91353 1.91998 1.92499 1.93535 1.93739 Alpha virt. eigenvalues -- 1.94281 1.95034 1.95687 1.96622 1.97579 Alpha virt. eigenvalues -- 1.98552 1.99691 2.00781 2.02022 2.03511 Alpha virt. eigenvalues -- 2.04013 2.04988 2.05470 2.05621 2.05806 Alpha virt. eigenvalues -- 2.07083 2.07160 2.08260 2.08651 2.09269 Alpha virt. eigenvalues -- 2.10337 2.11570 2.11805 2.12702 2.13002 Alpha virt. eigenvalues -- 2.13565 2.14431 2.14927 2.15685 2.16697 Alpha virt. eigenvalues -- 2.17200 2.17536 2.18980 2.20356 2.21887 Alpha virt. eigenvalues -- 2.23485 2.24229 2.25353 2.25711 2.26841 Alpha virt. eigenvalues -- 2.27145 2.28013 2.29148 2.30274 2.30857 Alpha virt. eigenvalues -- 2.32455 2.33489 2.34569 2.35335 2.35425 Alpha virt. eigenvalues -- 2.36728 2.37476 2.38976 2.39391 2.40391 Alpha virt. eigenvalues -- 2.41009 2.41300 2.42341 2.43480 2.44444 Alpha virt. eigenvalues -- 2.46526 2.47554 2.47954 2.48891 2.49711 Alpha virt. eigenvalues -- 2.50101 2.50797 2.51374 2.52991 2.53207 Alpha virt. eigenvalues -- 2.54953 2.55360 2.56963 2.57854 2.58696 Alpha virt. eigenvalues -- 2.59356 2.61305 2.61673 2.62963 2.63126 Alpha virt. eigenvalues -- 2.64270 2.64637 2.65171 2.66554 2.67267 Alpha virt. eigenvalues -- 2.68614 2.69362 2.70837 2.70887 2.71450 Alpha virt. eigenvalues -- 2.72713 2.73643 2.74934 2.75378 2.75820 Alpha virt. eigenvalues -- 2.77274 2.79204 2.79358 2.79889 2.80571 Alpha virt. eigenvalues -- 2.81563 2.82330 2.83212 2.84285 2.85302 Alpha virt. eigenvalues -- 2.85861 2.86550 2.87447 2.88279 2.88631 Alpha virt. eigenvalues -- 2.90003 2.90386 2.92509 2.93469 2.93765 Alpha virt. eigenvalues -- 2.95017 2.95878 2.99780 3.00171 3.02160 Alpha virt. eigenvalues -- 3.04707 3.05997 3.06957 3.10247 3.15302 Alpha virt. eigenvalues -- 3.21514 3.22549 3.23577 3.25965 3.26086 Alpha virt. eigenvalues -- 3.29613 3.30578 3.32524 3.33779 3.35766 Alpha virt. eigenvalues -- 3.36790 3.38209 3.39782 3.43638 3.43908 Alpha virt. eigenvalues -- 3.44813 3.45482 3.45640 3.46559 3.47238 Alpha virt. eigenvalues -- 3.48742 3.49575 3.50259 3.51114 3.51488 Alpha virt. eigenvalues -- 3.53362 3.54049 3.54713 3.56726 3.60637 Alpha virt. eigenvalues -- 3.93224 4.00120 4.14998 4.19362 4.27263 Alpha virt. eigenvalues -- 4.35997 4.37166 4.41540 4.44943 4.49433 Alpha virt. eigenvalues -- 4.53116 4.56789 4.57408 4.61171 4.62568 Alpha virt. eigenvalues -- 4.63559 4.69327 4.73706 4.80080 4.82250 Alpha virt. eigenvalues -- 4.88289 4.90681 4.96726 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.235059 2 C 0.117808 3 C -0.161291 4 C -0.251777 5 C -0.200663 6 C -0.056746 7 C 0.005354 8 H 0.096242 9 C -0.225475 10 C -0.036678 11 C 0.448042 12 C -0.026869 13 O -0.504312 14 C -0.314022 15 C -0.339911 16 C -0.294123 17 C -0.156107 18 C -0.196841 19 C -0.198629 20 H 0.128697 21 C -0.322418 22 S 0.092725 23 C -0.339933 24 C -0.329713 25 S 0.064012 26 H 0.108332 27 H 0.110348 28 H 0.121573 29 H 0.112771 30 H 0.102877 31 H 0.098637 32 H 0.090367 33 H 0.125629 34 H 0.112382 35 H 0.104803 36 H 0.101373 37 H 0.103618 38 H 0.092849 39 H 0.097825 40 H 0.129439 41 H 0.111454 42 H 0.117804 43 H 0.110307 44 H 0.108050 45 H 0.110339 46 H 0.101500 47 H 0.127200 48 H 0.106606 49 H 0.104818 50 H 0.158553 51 H 0.155264 52 H 0.156591 53 H 0.156375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016379 2 C 0.117808 3 C -0.065049 4 C -0.017433 5 C 0.000851 6 C 0.033621 7 C 0.005354 9 C 0.012537 10 C 0.092020 11 C 0.448042 12 C -0.026869 13 O -0.504312 14 C -0.004227 15 C -0.019798 16 C -0.294123 17 C 0.073151 18 C 0.021517 19 C 0.013209 21 C 0.016206 22 S 0.092725 23 C -0.026116 24 C -0.016747 25 S 0.064012 APT charges: 1 1 C 0.070228 2 C -0.031840 3 C -0.044799 4 C -0.112524 5 C 0.069512 6 C 0.157977 7 C 0.133594 8 H 0.011180 9 C 0.063376 10 C 0.066044 11 C 0.984703 12 C -0.081188 13 O -0.902581 14 C 0.084719 15 C 0.018766 16 C 0.418152 17 C -0.004989 18 C 0.132631 19 C 0.047130 20 H -0.052527 21 C 0.042587 22 S -0.294886 23 C 0.171806 24 C 0.125302 25 S -0.299716 26 H -0.011935 27 H -0.053495 28 H -0.033554 29 H -0.005718 30 H -0.059725 31 H -0.032883 32 H -0.088186 33 H 0.022660 34 H -0.042046 35 H -0.038488 36 H -0.053663 37 H -0.015339 38 H -0.039459 39 H -0.036148 40 H 0.058737 41 H -0.035335 42 H -0.036140 43 H -0.044177 44 H -0.063298 45 H -0.018843 46 H -0.041763 47 H 0.019018 48 H -0.002576 49 H -0.032189 50 H 0.002386 51 H -0.046310 52 H -0.011075 53 H -0.033113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004799 2 C -0.031840 3 C -0.033619 4 C -0.151797 5 C -0.023097 6 C 0.069791 7 C 0.133594 9 C 0.043990 10 C 0.013517 11 C 0.984703 12 C -0.081188 13 O -0.902581 14 C -0.022772 15 C 0.001896 16 C 0.418152 17 C -0.076464 18 C 0.025156 19 C -0.013476 21 C 0.026840 22 S -0.294886 23 C 0.127883 24 C 0.081114 25 S -0.299716 Electronic spatial extent (au): = 7777.5453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9362 Y= -1.2670 Z= 3.7381 Tot= 4.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.5989 YY= -151.6978 ZZ= -160.5556 XY= 4.9156 XZ= 2.5981 YZ= 5.8781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3519 YY= 0.2529 ZZ= -8.6048 XY= 4.9156 XZ= 2.5981 YZ= 5.8781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.7697 YYY= -3.1886 ZZZ= 4.5176 XYY= -30.2843 XXY= -46.7243 XXZ= 32.8391 XZZ= -0.0539 YZZ= -5.8595 YYZ= 13.7836 XYZ= 5.0844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6574.5528 YYYY= -2193.2816 ZZZZ= -1487.4025 XXXY= 241.9552 XXXZ= -27.2176 YYYX= 62.1874 YYYZ= 3.8936 ZZZX= -5.9232 ZZZY= 7.4330 XXYY= -1441.3410 XXZZ= -1423.2740 YYZZ= -619.3317 XXYZ= 31.5074 YYXZ= 22.5017 ZZXY= -2.3591 N-N= 2.555484472723D+03 E-N=-8.985903849888D+03 KE= 1.640908325056D+03 Exact polarizability: 339.562 6.279 283.243 14.224 -10.118 279.307 Approx polarizability: 369.465 7.932 344.551 21.572 -24.582 361.041 D2PCM: C-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 --- -14.9357 -2.4401 -0.0033 -0.0031 0.0015 7.7777 Low frequencies --- 37.3912 50.9242 78.4758 Diagonal vibrational polarizability: 27.8749499 53.3700327 47.8109756 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 37.2130 50.7045 78.4144 Red. masses -- 3.6390 4.2853 4.1209 Frc consts -- 0.0030 0.0065 0.0149 IR Inten -- 3.2698 1.3165 0.3252 Dip. str. -- 350.5387 103.5794 16.5428 Rot. str. -- 0.7351 3.9092 1.0776 E-M angle -- 87.3036 64.8805 73.4818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.09 0.03 0.09 -0.10 0.12 0.03 2 6 -0.05 0.00 -0.01 0.03 -0.02 0.06 -0.05 0.02 0.03 3 6 -0.04 0.01 -0.01 -0.01 -0.07 0.07 0.00 0.01 -0.02 4 6 -0.01 -0.03 0.02 0.03 0.04 -0.09 0.03 0.05 -0.10 5 6 -0.04 -0.04 -0.01 0.10 0.10 0.02 -0.09 0.12 0.02 6 6 -0.03 -0.04 0.00 0.06 0.07 -0.05 -0.04 0.05 0.00 7 6 -0.04 -0.03 -0.01 0.03 0.01 -0.01 -0.04 -0.03 0.06 8 1 -0.03 0.01 -0.01 -0.05 -0.10 0.04 0.06 -0.06 -0.01 9 6 -0.04 0.04 -0.02 -0.01 -0.08 0.13 0.00 0.07 -0.11 10 6 -0.02 0.04 0.01 0.00 -0.04 0.04 0.00 0.03 -0.02 11 6 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.00 0.02 -0.07 12 6 0.00 0.04 0.00 0.01 -0.04 0.03 0.02 0.01 -0.01 13 8 0.02 0.01 0.01 -0.08 -0.08 -0.07 -0.05 -0.01 -0.09 14 6 -0.07 -0.06 -0.02 0.07 0.05 0.02 -0.10 -0.04 0.14 15 6 -0.03 -0.04 0.00 -0.03 -0.03 -0.07 0.01 -0.11 0.04 16 6 -0.01 0.04 0.02 -0.03 0.02 0.02 0.03 -0.02 0.02 17 6 -0.01 0.06 0.00 0.01 0.02 0.05 0.04 -0.06 0.09 18 6 -0.01 0.08 -0.01 0.03 -0.04 0.05 0.07 -0.07 0.06 19 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.06 -0.03 0.00 20 1 -0.03 0.04 0.02 0.05 -0.07 0.01 -0.05 0.07 0.02 21 6 0.02 0.03 -0.03 0.01 -0.03 0.06 0.00 0.02 0.05 22 16 0.03 0.07 0.07 -0.11 0.00 0.01 0.09 -0.09 -0.08 23 6 0.12 -0.17 -0.08 -0.06 -0.07 -0.16 0.07 -0.06 -0.01 24 6 0.25 -0.15 -0.10 0.06 0.01 -0.17 -0.02 0.03 0.00 25 16 -0.02 0.01 0.05 -0.03 0.11 0.00 -0.02 0.05 0.04 26 1 -0.06 0.02 -0.02 0.08 0.00 0.12 -0.10 0.18 -0.01 27 1 -0.09 -0.01 -0.03 0.13 0.04 0.14 -0.16 0.12 0.09 28 1 0.01 -0.03 0.03 0.01 0.03 -0.16 0.05 -0.03 -0.18 29 1 -0.01 -0.04 0.02 0.07 0.09 -0.10 0.08 0.14 -0.13 30 1 -0.06 -0.06 -0.02 0.13 0.15 0.04 -0.12 0.12 0.05 31 1 -0.03 -0.03 0.00 0.10 0.13 0.00 -0.07 0.17 -0.01 32 1 -0.03 -0.06 0.00 0.07 0.10 -0.09 -0.04 0.04 0.01 33 1 -0.05 0.04 -0.03 0.03 -0.04 0.22 -0.08 0.03 -0.23 34 1 -0.04 0.07 -0.02 -0.07 -0.17 0.16 0.08 0.19 -0.16 35 1 -0.08 -0.05 -0.03 0.04 0.00 0.05 -0.10 -0.09 0.18 36 1 -0.06 -0.08 -0.01 0.07 0.08 -0.05 -0.10 -0.07 0.16 37 1 -0.09 -0.06 -0.03 0.12 0.09 0.07 -0.16 0.01 0.16 38 1 -0.02 -0.07 0.00 -0.02 0.00 -0.12 0.01 -0.12 0.05 39 1 -0.04 -0.03 -0.01 -0.05 -0.07 -0.04 0.01 -0.15 0.08 40 1 0.00 -0.02 0.01 -0.06 -0.06 -0.09 0.04 -0.11 -0.02 41 1 -0.01 0.05 0.01 0.01 0.03 0.05 0.06 -0.10 0.11 42 1 -0.02 0.04 -0.01 0.03 0.04 0.07 0.00 -0.04 0.12 43 1 -0.01 0.11 0.00 0.03 -0.06 0.04 0.12 -0.10 0.06 44 1 0.00 0.09 -0.04 0.06 -0.04 0.08 0.05 -0.08 0.09 45 1 -0.01 0.07 0.02 0.00 -0.07 0.01 0.07 -0.03 -0.03 46 1 0.00 0.07 -0.01 0.05 -0.09 0.04 0.07 -0.04 -0.01 47 1 0.03 0.02 -0.03 -0.04 -0.02 0.05 -0.03 0.06 0.05 48 1 0.01 0.03 -0.05 0.02 -0.01 0.11 0.00 0.01 0.09 49 1 0.01 0.04 -0.03 0.04 -0.05 0.04 0.01 0.01 0.06 50 1 0.24 -0.20 -0.12 -0.04 -0.09 -0.22 0.09 -0.09 -0.07 51 1 -0.02 -0.28 -0.12 -0.13 -0.12 -0.18 0.10 -0.09 0.07 52 1 0.28 -0.35 -0.19 0.09 -0.07 -0.27 -0.03 0.06 0.06 53 1 0.45 -0.03 -0.09 0.18 0.09 -0.18 -0.07 0.04 -0.08 4 5 6 A A A Frequencies -- 118.7643 135.9108 159.3344 Red. masses -- 4.8606 3.1172 5.2107 Frc consts -- 0.0404 0.0339 0.0779 IR Inten -- 1.6944 0.9871 0.1779 Dip. str. -- 56.9178 28.9750 4.4545 Rot. str. -- 4.4305 -1.7404 2.2106 E-M angle -- 71.5622 102.7382 65.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.03 -0.04 0.17 0.07 -0.02 -0.12 -0.07 2 6 -0.04 0.01 0.01 -0.03 0.08 0.04 0.00 -0.07 -0.05 3 6 -0.03 0.00 0.00 -0.02 0.00 0.01 0.00 0.02 -0.01 4 6 0.04 0.02 -0.05 0.04 0.00 0.06 0.00 0.00 -0.08 5 6 0.02 0.07 -0.01 0.12 0.02 0.04 -0.14 -0.01 -0.06 6 6 0.03 0.02 -0.05 0.09 0.00 0.00 -0.09 -0.02 -0.03 7 6 -0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.02 -0.04 -0.01 8 1 -0.02 -0.05 -0.02 -0.02 -0.05 -0.02 -0.03 0.08 0.00 9 6 -0.02 0.06 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.04 10 6 0.01 0.06 0.03 0.01 -0.03 0.03 0.02 -0.01 0.07 11 6 -0.02 -0.01 0.02 0.04 0.03 0.04 -0.01 0.09 -0.05 12 6 0.00 0.00 0.10 0.01 0.01 0.00 0.00 0.06 -0.01 13 8 -0.11 -0.06 -0.01 0.08 0.07 0.06 -0.03 0.17 -0.03 14 6 -0.07 -0.04 -0.03 -0.11 -0.09 -0.10 0.02 0.01 0.07 15 6 -0.06 -0.08 -0.08 -0.04 -0.03 -0.05 -0.01 -0.06 -0.01 16 6 0.01 0.02 -0.02 0.01 -0.04 0.03 0.04 -0.03 0.10 17 6 -0.03 0.02 -0.07 -0.01 -0.05 0.03 0.02 -0.05 0.12 18 6 -0.07 -0.05 0.02 0.00 0.02 0.00 0.06 0.03 0.05 19 6 -0.05 -0.06 0.08 0.01 0.09 0.00 0.05 0.07 0.00 20 1 0.03 0.11 0.05 -0.01 -0.04 0.03 -0.03 -0.04 0.07 21 6 0.07 0.07 0.22 -0.04 -0.04 -0.10 -0.14 0.00 -0.08 22 16 0.00 0.06 0.04 -0.03 -0.07 0.00 -0.07 -0.05 0.09 23 6 0.00 0.08 0.02 -0.04 -0.02 -0.04 -0.08 0.05 -0.05 24 6 0.06 -0.04 0.01 -0.03 0.01 -0.04 0.04 0.04 -0.06 25 16 0.15 -0.13 -0.11 0.04 -0.01 -0.01 0.19 -0.01 -0.02 26 1 -0.02 0.13 0.03 0.00 0.36 0.09 -0.05 -0.24 -0.10 27 1 -0.08 0.08 0.06 -0.23 0.15 0.07 0.10 -0.11 -0.06 28 1 0.02 0.00 -0.12 0.01 0.05 0.09 0.05 -0.07 -0.11 29 1 0.09 0.05 -0.05 0.02 -0.05 0.08 0.05 0.06 -0.09 30 1 0.01 0.06 -0.01 0.13 -0.07 -0.07 -0.16 0.06 0.04 31 1 0.06 0.11 -0.01 0.24 0.03 0.14 -0.22 0.00 -0.15 32 1 0.04 0.00 -0.08 0.12 0.00 -0.06 -0.11 -0.04 0.02 33 1 -0.06 0.06 -0.05 0.01 -0.03 0.03 0.03 -0.01 0.06 34 1 -0.01 0.11 -0.02 -0.03 -0.03 0.03 -0.04 0.00 0.06 35 1 -0.13 -0.07 -0.02 -0.18 -0.03 -0.15 0.04 -0.06 0.13 36 1 -0.04 -0.08 -0.08 -0.08 -0.20 -0.09 0.01 0.07 0.04 37 1 -0.06 0.00 0.00 -0.15 -0.11 -0.14 0.05 0.07 0.13 38 1 -0.04 -0.12 -0.14 0.02 -0.17 -0.13 -0.04 0.01 0.00 39 1 -0.14 -0.10 -0.07 -0.20 0.00 -0.08 0.04 -0.09 0.02 40 1 -0.04 -0.06 -0.07 0.04 0.04 0.03 -0.05 -0.09 -0.06 41 1 -0.07 0.06 -0.13 0.01 -0.07 0.05 0.06 -0.10 0.17 42 1 0.06 0.04 -0.08 -0.05 -0.06 0.02 -0.07 -0.07 0.12 43 1 -0.14 -0.10 -0.03 0.03 0.04 0.02 0.13 0.06 0.09 44 1 -0.07 -0.06 0.08 -0.06 0.02 -0.03 0.03 0.03 0.01 45 1 -0.08 -0.07 0.07 0.09 0.13 0.07 0.08 0.07 -0.02 46 1 -0.06 -0.09 0.14 -0.02 0.17 -0.05 0.06 0.08 -0.03 47 1 -0.02 0.13 0.21 0.00 -0.09 -0.10 -0.10 -0.02 -0.07 48 1 0.11 0.15 0.34 -0.06 -0.09 -0.17 -0.17 -0.11 -0.15 49 1 0.18 -0.03 0.22 -0.11 0.03 -0.12 -0.24 0.09 -0.08 50 1 -0.05 0.13 0.11 -0.08 -0.02 -0.05 -0.18 0.07 -0.04 51 1 0.00 0.15 -0.07 -0.03 0.00 -0.03 -0.07 0.11 -0.12 52 1 0.07 -0.03 -0.02 -0.03 0.05 -0.05 0.06 0.09 -0.15 53 1 0.05 -0.10 0.11 -0.06 -0.01 -0.04 0.04 0.00 -0.01 7 8 9 A A A Frequencies -- 162.9886 176.7956 190.3574 Red. masses -- 4.0149 5.5893 3.1782 Frc consts -- 0.0628 0.1029 0.0679 IR Inten -- 0.6557 10.3631 1.3111 Dip. str. -- 16.0485 233.8445 27.4772 Rot. str. -- 2.8382 -22.3016 0.2144 E-M angle -- 68.5039 107.0498 89.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 -0.11 0.05 -0.01 0.00 0.02 0.04 -0.08 2 6 0.00 0.10 -0.08 0.03 0.04 0.00 0.08 0.00 -0.07 3 6 0.00 0.00 -0.12 0.03 0.11 0.03 0.07 0.06 -0.04 4 6 0.03 0.03 0.00 0.10 0.00 -0.06 0.00 -0.03 -0.04 5 6 -0.09 0.03 -0.04 0.01 0.05 -0.01 0.06 -0.03 -0.06 6 6 -0.02 0.03 0.03 0.06 0.00 -0.01 0.05 -0.02 -0.05 7 6 0.00 0.08 0.00 0.04 -0.04 0.01 0.09 -0.05 -0.02 8 1 -0.02 -0.02 -0.14 0.02 0.16 0.04 0.05 0.07 -0.05 9 6 -0.01 -0.05 -0.05 0.02 0.01 0.03 0.05 0.07 0.01 10 6 0.01 -0.06 0.01 -0.02 0.00 -0.05 -0.01 0.03 0.05 11 6 0.04 -0.05 -0.02 0.07 0.08 -0.04 -0.04 -0.01 0.01 12 6 0.05 -0.08 0.00 0.02 -0.02 -0.04 -0.04 0.06 0.04 13 8 0.04 -0.08 -0.03 0.09 0.33 0.04 -0.08 -0.06 -0.02 14 6 -0.07 0.02 -0.02 -0.04 -0.09 0.06 0.05 -0.06 0.08 15 6 0.12 0.15 0.10 0.08 -0.12 -0.01 0.19 -0.09 0.02 16 6 0.01 -0.03 0.03 -0.05 0.00 -0.05 -0.03 -0.01 0.03 17 6 0.06 0.01 0.00 0.00 0.02 -0.06 -0.05 0.00 0.00 18 6 0.07 -0.03 0.00 0.03 -0.09 -0.04 -0.08 0.05 0.01 19 6 0.05 -0.07 0.00 0.02 -0.14 -0.06 -0.06 0.11 0.05 20 1 -0.01 -0.04 0.03 -0.01 -0.01 -0.06 -0.03 0.03 0.05 21 6 0.09 -0.06 0.01 0.00 0.01 0.08 -0.03 0.05 0.01 22 16 -0.10 0.00 0.09 -0.08 0.04 0.02 -0.04 -0.02 0.01 23 6 -0.10 0.01 0.00 -0.07 -0.01 0.03 -0.04 -0.03 -0.01 24 6 0.02 -0.03 -0.01 -0.02 -0.10 0.03 -0.04 -0.01 -0.01 25 16 0.01 -0.02 0.03 -0.13 -0.06 0.01 -0.03 0.00 0.02 26 1 -0.08 0.21 -0.16 0.04 -0.09 0.01 0.04 0.16 -0.10 27 1 -0.20 0.11 -0.12 0.14 0.00 -0.01 -0.10 0.03 -0.06 28 1 0.04 0.01 -0.01 0.11 -0.04 -0.09 -0.03 0.00 -0.05 29 1 0.02 0.07 -0.02 0.13 0.05 -0.07 0.02 -0.05 -0.02 30 1 -0.14 -0.03 -0.05 -0.03 0.09 0.07 0.07 -0.07 -0.10 31 1 -0.07 0.03 -0.02 -0.02 0.09 -0.08 0.09 -0.05 -0.01 32 1 -0.03 -0.01 0.07 0.06 -0.01 0.00 0.04 0.02 -0.04 33 1 0.04 -0.06 -0.04 0.09 0.03 0.10 0.08 0.04 0.00 34 1 -0.06 -0.04 -0.03 0.02 -0.09 0.04 0.03 0.07 0.02 35 1 -0.05 0.07 -0.06 -0.16 -0.17 0.12 0.34 0.05 0.02 36 1 -0.08 -0.05 0.07 0.01 -0.15 -0.04 -0.05 -0.05 0.42 37 1 -0.16 -0.02 -0.09 -0.03 0.02 0.15 -0.17 -0.19 -0.11 38 1 0.05 0.24 0.27 0.11 -0.20 -0.04 0.21 -0.20 0.05 39 1 0.32 0.16 0.10 0.00 -0.14 0.01 0.14 -0.07 -0.01 40 1 0.08 0.10 0.03 0.15 -0.08 -0.01 0.27 -0.04 0.03 41 1 0.04 0.07 -0.01 -0.01 0.06 -0.06 -0.06 -0.01 -0.01 42 1 0.11 0.01 -0.02 0.05 0.04 -0.04 -0.05 -0.02 -0.02 43 1 0.05 -0.02 0.00 0.01 -0.13 -0.07 -0.08 0.06 0.02 44 1 0.10 -0.02 0.01 0.09 -0.09 0.02 -0.14 0.05 -0.01 45 1 0.01 -0.08 0.00 -0.05 -0.19 -0.15 -0.01 0.13 0.09 46 1 0.08 -0.10 0.01 0.05 -0.24 0.02 -0.09 0.17 0.02 47 1 0.02 -0.08 -0.01 -0.01 0.11 0.09 -0.06 0.02 0.00 48 1 0.12 0.01 0.09 0.01 0.00 0.11 -0.02 0.07 0.03 49 1 0.18 -0.09 -0.04 0.01 -0.03 0.13 0.00 0.06 -0.02 50 1 -0.14 0.03 0.03 -0.04 0.01 0.09 -0.03 -0.04 -0.02 51 1 -0.12 0.05 -0.07 -0.10 0.00 -0.02 -0.05 -0.05 0.00 52 1 0.04 -0.07 -0.10 -0.01 -0.18 -0.01 -0.04 0.00 -0.01 53 1 0.08 -0.02 0.04 0.06 -0.07 0.08 -0.04 -0.01 -0.02 10 11 12 A A A Frequencies -- 205.9545 209.2711 214.1265 Red. masses -- 1.4620 1.6783 2.9247 Frc consts -- 0.0365 0.0433 0.0790 IR Inten -- 0.1680 0.2096 2.3936 Dip. str. -- 3.2538 3.9966 44.5958 Rot. str. -- -3.7634 -0.3608 9.2821 E-M angle -- 160.8520 94.0505 45.4986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.03 0.04 -0.03 0.00 -0.03 -0.02 2 6 -0.02 -0.02 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 3 6 -0.01 -0.01 0.01 0.00 -0.04 -0.04 0.00 0.03 -0.01 4 6 -0.04 0.00 0.02 0.01 0.03 0.03 0.05 0.04 0.05 5 6 0.02 -0.04 0.01 -0.02 0.02 -0.03 -0.06 0.04 -0.02 6 6 -0.03 0.00 0.00 -0.01 0.02 -0.02 0.00 0.02 -0.01 7 6 -0.02 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.02 8 1 0.00 -0.01 0.02 -0.01 -0.04 -0.05 0.01 0.04 0.01 9 6 -0.01 0.00 -0.01 0.00 -0.04 -0.02 0.00 0.06 -0.05 10 6 -0.01 0.01 -0.01 0.02 -0.03 -0.01 0.00 0.02 0.03 11 6 0.00 0.01 -0.02 0.02 0.01 0.04 0.06 0.00 0.05 12 6 0.00 0.02 -0.03 0.01 -0.05 0.02 0.04 0.02 0.02 13 8 0.02 0.03 -0.01 0.03 0.00 0.04 0.08 -0.04 0.04 14 6 0.04 0.05 0.04 0.03 0.06 0.06 0.06 0.09 0.04 15 6 -0.05 -0.01 -0.02 -0.03 -0.05 -0.07 -0.08 -0.05 -0.10 16 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.04 17 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.03 18 6 0.03 -0.10 0.03 0.01 0.05 -0.03 -0.01 0.10 -0.04 19 6 0.04 0.01 -0.02 -0.02 -0.08 0.01 -0.01 0.06 0.01 20 1 -0.02 0.00 -0.01 0.04 -0.02 -0.01 -0.06 0.05 0.07 21 6 0.04 0.03 -0.03 -0.04 -0.06 0.04 0.15 0.05 0.00 22 16 -0.01 0.01 0.01 0.01 0.02 0.01 -0.05 -0.08 0.00 23 6 -0.01 0.02 0.00 0.01 0.02 0.01 -0.05 -0.10 -0.02 24 6 0.02 -0.01 0.00 0.02 0.01 0.01 -0.09 -0.02 -0.01 25 16 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.03 0.03 26 1 -0.01 0.06 0.01 -0.02 0.08 -0.05 -0.02 -0.13 -0.03 27 1 -0.09 -0.01 0.02 -0.08 0.03 -0.01 0.11 -0.02 -0.02 28 1 -0.04 0.02 0.07 0.00 0.04 0.05 0.05 0.03 0.05 29 1 -0.09 -0.04 0.02 0.01 0.00 0.05 0.05 0.02 0.06 30 1 0.06 -0.07 -0.06 -0.03 0.00 -0.03 -0.11 0.09 0.07 31 1 0.05 -0.08 0.08 -0.01 0.02 -0.02 -0.12 0.08 -0.11 32 1 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 33 1 -0.02 0.01 -0.02 0.00 -0.04 -0.02 -0.05 0.02 -0.12 34 1 0.01 0.01 -0.02 -0.02 -0.03 -0.02 0.04 0.14 -0.07 35 1 0.37 0.20 -0.05 0.30 0.14 0.02 -0.03 -0.04 0.13 36 1 -0.08 0.14 0.36 -0.07 0.14 0.32 0.08 0.16 -0.13 37 1 -0.12 -0.14 -0.17 -0.11 -0.06 -0.08 0.18 0.21 0.18 38 1 0.01 -0.17 -0.12 0.05 -0.23 -0.19 -0.02 -0.13 -0.23 39 1 -0.24 0.03 -0.06 -0.26 -0.04 -0.09 -0.23 -0.09 -0.08 40 1 0.03 0.08 0.08 0.07 0.04 0.02 -0.04 -0.02 -0.07 41 1 0.01 0.06 -0.03 0.02 -0.05 0.03 -0.01 0.08 -0.04 42 1 0.11 0.03 0.01 -0.08 -0.02 0.01 0.06 -0.03 -0.11 43 1 0.06 -0.24 -0.03 -0.03 0.16 0.02 -0.03 0.17 -0.01 44 1 -0.02 -0.13 0.18 0.08 0.07 -0.14 -0.01 0.11 -0.12 45 1 0.14 0.03 -0.03 -0.12 -0.10 0.00 -0.06 0.05 0.03 46 1 0.01 0.07 -0.05 0.02 -0.15 0.05 -0.01 0.04 0.04 47 1 -0.18 -0.04 -0.08 0.23 0.04 0.11 0.05 -0.02 -0.03 48 1 0.10 0.15 0.21 -0.12 -0.21 -0.25 0.20 0.18 0.13 49 1 0.24 -0.01 -0.20 -0.29 -0.03 0.26 0.31 0.00 -0.10 50 1 -0.03 0.03 0.02 0.01 0.03 0.02 -0.02 -0.13 -0.07 51 1 -0.01 0.03 -0.03 0.01 0.03 0.00 -0.06 -0.14 0.03 52 1 0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.10 0.06 0.01 53 1 0.04 -0.01 0.02 0.04 0.02 0.02 -0.15 -0.04 -0.06 13 14 15 A A A Frequencies -- 236.3112 246.7151 253.9128 Red. masses -- 2.2509 2.0516 1.8711 Frc consts -- 0.0741 0.0736 0.0711 IR Inten -- 0.0876 2.2561 1.4056 Dip. str. -- 1.4791 36.4809 22.0842 Rot. str. -- -2.8110 2.9548 -13.1515 E-M angle -- 137.3216 78.6214 135.7479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.07 -0.04 0.02 0.01 -0.06 0.05 0.03 2 6 0.02 0.00 -0.06 -0.01 -0.03 0.00 0.00 -0.06 0.02 3 6 0.01 -0.06 -0.07 -0.02 -0.05 0.00 0.02 -0.07 -0.01 4 6 0.02 0.03 0.04 0.04 -0.02 -0.06 0.03 -0.04 -0.02 5 6 -0.06 0.03 -0.05 -0.02 0.00 0.00 0.03 -0.02 0.01 6 6 0.00 0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.04 -0.01 7 6 0.01 0.00 -0.02 -0.01 -0.02 0.00 0.01 -0.04 0.00 8 1 -0.04 -0.06 -0.10 -0.04 -0.07 -0.02 0.06 -0.15 -0.02 9 6 0.01 -0.09 0.05 -0.01 -0.07 0.07 0.02 0.02 -0.09 10 6 0.04 -0.06 0.02 0.02 -0.03 0.02 0.01 0.00 0.00 11 6 0.00 0.02 0.07 0.00 0.02 -0.01 0.01 0.01 0.01 12 6 -0.01 -0.03 0.04 0.02 -0.02 0.02 0.01 0.01 0.02 13 8 0.00 0.03 0.07 -0.04 0.12 0.00 -0.01 0.06 0.02 14 6 -0.01 0.01 0.05 0.01 -0.01 -0.02 0.11 0.03 0.01 15 6 0.01 -0.06 -0.05 -0.02 0.05 0.03 -0.05 0.01 -0.01 16 6 0.02 -0.01 -0.03 0.01 0.00 0.00 0.01 -0.02 0.00 17 6 0.00 -0.01 -0.04 0.01 0.04 -0.05 0.01 -0.01 -0.01 18 6 -0.08 -0.07 0.04 -0.01 0.09 -0.05 -0.01 0.03 -0.01 19 6 -0.03 0.05 0.05 -0.01 -0.01 0.02 0.01 0.04 0.02 20 1 0.10 -0.08 -0.01 0.06 -0.05 0.00 0.00 0.03 0.03 21 6 -0.02 -0.05 -0.04 0.03 0.00 0.05 -0.01 0.00 0.02 22 16 0.04 0.02 -0.01 0.02 0.00 -0.01 -0.02 -0.02 -0.01 23 6 0.04 0.03 0.01 0.05 -0.10 -0.01 -0.05 0.07 0.01 24 6 0.03 0.03 0.01 -0.07 0.04 0.00 0.04 -0.04 0.00 25 16 -0.02 0.04 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 26 1 -0.03 0.07 -0.10 -0.03 0.08 -0.01 -0.03 0.21 -0.01 27 1 -0.06 0.04 -0.05 -0.10 0.01 0.04 -0.21 0.04 0.08 28 1 0.00 0.03 0.02 0.05 -0.08 -0.11 0.04 -0.07 -0.06 29 1 0.04 0.00 0.06 0.08 0.04 -0.07 0.07 -0.01 -0.02 30 1 -0.11 0.03 0.00 -0.02 -0.01 -0.01 0.04 -0.08 -0.05 31 1 -0.07 0.06 -0.09 0.00 0.01 0.01 0.10 -0.02 0.07 32 1 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.04 -0.03 33 1 0.09 -0.06 0.13 0.03 -0.03 0.14 -0.08 -0.02 -0.21 34 1 -0.09 -0.16 0.10 -0.07 -0.13 0.10 0.10 0.15 -0.14 35 1 -0.18 -0.14 0.16 0.24 0.13 -0.12 0.14 0.00 0.04 36 1 0.05 0.00 -0.16 -0.08 0.02 0.24 0.09 0.13 -0.04 37 1 0.09 0.19 0.22 -0.13 -0.18 -0.21 0.18 0.04 0.05 38 1 0.00 -0.01 -0.07 -0.08 0.18 0.10 -0.17 0.37 0.10 39 1 0.03 -0.11 0.00 0.13 0.05 0.04 0.29 -0.08 0.09 40 1 -0.02 -0.09 -0.10 -0.11 -0.02 -0.01 -0.27 -0.18 -0.18 41 1 -0.04 0.01 -0.12 0.00 0.06 -0.06 0.01 -0.01 -0.01 42 1 0.07 0.01 -0.04 0.02 0.00 -0.10 0.00 -0.02 -0.02 43 1 -0.08 -0.21 -0.04 -0.06 0.18 -0.02 -0.01 0.04 0.00 44 1 -0.16 -0.10 0.16 0.04 0.11 -0.14 -0.02 0.03 -0.03 45 1 0.06 0.09 0.12 -0.09 -0.02 0.04 0.03 0.06 0.07 46 1 -0.09 0.15 0.00 0.01 -0.04 0.03 -0.01 0.08 0.00 47 1 -0.29 -0.19 -0.11 -0.14 -0.03 0.02 0.02 0.03 0.03 48 1 0.04 0.06 0.22 0.08 0.08 0.23 -0.02 -0.03 -0.01 49 1 0.18 -0.03 -0.29 0.18 -0.04 -0.06 -0.05 0.01 0.06 50 1 0.04 0.03 0.01 0.16 -0.16 -0.12 -0.13 0.11 0.09 51 1 0.05 0.03 0.02 0.02 -0.22 0.12 -0.02 0.16 -0.09 52 1 0.03 -0.01 0.02 -0.11 0.16 0.11 0.07 -0.13 -0.09 53 1 0.05 0.04 0.01 -0.21 0.01 -0.11 0.15 -0.02 0.08 16 17 18 A A A Frequencies -- 267.7574 274.0264 295.5565 Red. masses -- 2.0248 2.4080 1.8974 Frc consts -- 0.0855 0.1065 0.0977 IR Inten -- 1.6476 3.7739 0.5315 Dip. str. -- 24.5486 54.9417 7.1742 Rot. str. -- -12.6330 10.1039 1.4068 E-M angle -- 138.7366 64.8328 77.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.02 -0.01 -0.02 0.07 -0.03 0.01 2 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 -0.04 0.03 -0.01 3 6 -0.01 -0.02 -0.02 -0.06 -0.02 0.00 -0.07 0.03 0.02 4 6 -0.02 -0.01 0.03 0.04 0.02 0.01 0.02 0.02 0.02 5 6 0.04 -0.02 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 6 6 0.01 0.00 -0.02 -0.02 0.00 -0.02 0.03 0.02 -0.04 7 6 0.00 -0.01 -0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.04 8 1 -0.01 -0.06 -0.03 -0.12 -0.01 -0.03 -0.07 0.04 0.02 9 6 -0.02 0.02 -0.03 -0.04 -0.04 0.16 -0.08 0.03 -0.03 10 6 -0.01 0.02 -0.02 0.01 0.04 0.03 -0.05 0.01 0.01 11 6 0.01 0.00 0.00 0.05 0.03 0.01 0.02 -0.02 0.03 12 6 -0.01 0.02 -0.02 0.03 0.07 0.01 -0.01 -0.04 0.00 13 8 0.05 -0.02 0.01 0.07 -0.05 -0.01 0.05 0.00 0.05 14 6 0.04 0.03 0.04 -0.02 0.02 0.01 -0.05 0.02 0.05 15 6 0.01 -0.03 -0.02 0.00 0.01 0.00 0.04 -0.03 -0.02 16 6 -0.02 0.03 -0.01 -0.02 0.02 -0.01 -0.03 0.02 0.03 17 6 -0.01 0.02 0.01 0.00 -0.01 0.04 -0.05 0.00 0.06 18 6 0.00 -0.09 0.04 0.02 -0.03 0.03 0.00 0.03 0.02 19 6 0.01 -0.01 -0.02 0.05 0.08 0.01 -0.03 -0.06 0.00 20 1 -0.02 0.02 -0.02 0.06 0.00 -0.02 -0.07 0.04 0.03 21 6 -0.02 0.01 -0.02 0.05 0.08 0.03 0.01 -0.06 -0.06 22 16 -0.03 0.07 0.05 0.01 -0.02 -0.07 0.02 0.01 -0.02 23 6 0.04 -0.13 -0.01 -0.01 0.02 0.01 0.01 0.03 0.00 24 6 -0.10 0.04 0.00 0.00 -0.06 0.01 0.02 0.00 0.00 25 16 0.03 -0.01 -0.02 -0.04 -0.05 -0.03 0.02 -0.01 -0.02 26 1 -0.01 0.12 -0.01 -0.02 -0.01 -0.02 0.05 -0.15 0.08 27 1 -0.10 0.03 0.00 -0.01 0.00 -0.01 0.19 -0.02 -0.02 28 1 -0.02 0.02 0.06 0.06 -0.01 0.00 0.00 0.04 0.01 29 1 -0.04 -0.05 0.04 0.07 0.03 0.01 0.04 -0.01 0.04 30 1 0.05 -0.06 -0.06 -0.06 0.02 0.00 0.07 0.06 0.01 31 1 0.08 -0.04 0.05 -0.06 0.02 -0.05 0.03 0.03 -0.04 32 1 0.02 0.00 -0.04 -0.01 -0.05 -0.01 0.06 0.00 -0.09 33 1 -0.05 0.02 -0.05 0.07 0.05 0.36 -0.10 0.01 -0.08 34 1 0.00 0.04 -0.04 -0.20 -0.22 0.25 -0.03 0.08 -0.05 35 1 0.00 -0.05 0.11 0.11 0.06 -0.01 0.15 0.06 0.04 36 1 0.05 0.08 -0.05 -0.07 0.04 0.15 -0.12 0.05 0.27 37 1 0.11 0.11 0.13 -0.10 -0.05 -0.07 -0.18 -0.04 -0.05 38 1 -0.06 0.18 0.06 -0.07 0.18 0.09 -0.07 0.25 0.14 39 1 0.22 -0.11 0.06 0.19 -0.04 0.05 0.37 -0.15 0.09 40 1 -0.10 -0.14 -0.16 -0.09 -0.08 -0.11 -0.10 -0.19 -0.24 41 1 -0.02 0.02 -0.01 0.01 -0.01 0.06 -0.02 -0.04 0.10 42 1 0.02 0.06 0.06 -0.01 0.02 0.07 -0.10 0.00 0.08 43 1 0.03 -0.22 -0.02 0.07 -0.10 0.01 0.01 0.09 0.06 44 1 -0.03 -0.12 0.17 -0.04 -0.04 0.09 0.05 0.04 -0.04 45 1 0.09 0.00 -0.04 0.13 0.10 0.02 -0.09 -0.08 -0.03 46 1 -0.01 0.02 -0.03 0.01 0.15 -0.01 0.01 -0.12 0.03 47 1 0.16 0.07 0.02 0.30 0.19 0.09 -0.17 -0.19 -0.11 48 1 -0.07 -0.08 -0.21 -0.02 -0.02 -0.21 0.06 0.02 0.11 49 1 -0.18 0.03 0.13 -0.14 0.07 0.25 0.16 -0.04 -0.26 50 1 0.20 -0.21 -0.16 -0.03 0.05 0.07 -0.02 0.05 0.03 51 1 -0.04 -0.31 0.13 0.02 0.08 -0.03 0.02 0.06 -0.02 52 1 -0.13 0.18 0.13 0.01 -0.10 -0.01 0.02 -0.02 -0.01 53 1 -0.26 0.01 -0.12 0.04 -0.06 0.05 0.03 -0.01 0.02 19 20 21 A A A Frequencies -- 297.3128 308.7622 330.1795 Red. masses -- 2.0441 3.1433 3.7661 Frc consts -- 0.1065 0.1766 0.2419 IR Inten -- 0.3975 2.0031 2.4272 Dip. str. -- 5.3340 25.8810 29.3261 Rot. str. -- -2.6793 -22.1383 0.1616 E-M angle -- 111.2878 166.1162 89.3602 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.07 0.06 -0.03 -0.09 0.09 -0.01 2 6 0.00 -0.03 0.03 0.02 0.03 0.00 0.00 0.04 0.01 3 6 0.02 -0.01 0.02 0.01 0.09 0.02 0.00 0.17 0.06 4 6 0.13 0.02 -0.04 0.05 -0.06 -0.03 0.06 -0.08 -0.05 5 6 -0.08 0.09 0.01 -0.04 -0.04 0.01 -0.06 0.01 0.01 6 6 0.03 -0.01 0.01 0.01 -0.04 0.05 0.02 -0.06 0.03 7 6 0.00 -0.02 0.00 0.03 0.00 0.03 0.02 -0.03 0.01 8 1 0.05 -0.01 0.04 -0.01 0.11 0.01 -0.04 0.19 0.05 9 6 0.01 0.03 -0.06 0.00 0.03 0.04 0.00 0.06 0.12 10 6 0.02 0.00 0.02 -0.03 0.00 0.04 -0.05 0.05 -0.01 11 6 0.05 0.01 0.04 0.00 -0.06 0.00 0.03 -0.08 -0.04 12 6 0.02 0.00 0.04 0.01 -0.06 0.04 -0.02 -0.01 -0.05 13 8 0.01 -0.03 0.02 -0.04 -0.01 0.00 0.06 -0.02 -0.02 14 6 0.02 -0.03 -0.08 0.09 0.04 0.01 0.12 0.02 -0.04 15 6 -0.02 0.04 0.02 -0.02 0.01 0.01 -0.04 -0.01 -0.02 16 6 0.00 0.00 -0.01 -0.05 0.06 0.01 -0.03 -0.01 0.01 17 6 -0.02 -0.01 -0.01 -0.01 0.03 0.12 -0.12 -0.06 -0.01 18 6 -0.05 -0.07 0.04 0.09 0.07 0.07 -0.12 -0.08 -0.04 19 6 -0.01 0.05 0.04 0.07 -0.01 0.05 -0.11 -0.10 -0.07 20 1 0.02 0.03 0.04 0.02 0.02 0.04 -0.08 0.01 -0.03 21 6 -0.02 -0.05 -0.06 -0.03 -0.10 -0.04 0.08 0.00 -0.07 22 16 -0.02 0.04 0.01 -0.01 0.08 -0.08 0.04 -0.05 0.05 23 6 0.00 -0.02 0.00 0.02 -0.01 -0.01 0.02 0.03 0.02 24 6 -0.02 0.00 0.00 -0.04 -0.06 0.00 0.05 0.06 0.01 25 16 -0.02 0.00 -0.01 -0.02 -0.07 -0.07 0.03 0.06 0.02 26 1 -0.01 -0.18 0.00 -0.05 0.17 -0.08 -0.07 0.21 -0.06 27 1 0.17 -0.02 0.07 -0.19 0.04 -0.03 -0.22 0.08 0.02 28 1 0.14 -0.08 -0.17 0.06 -0.12 -0.11 0.06 -0.14 -0.12 29 1 0.25 0.12 -0.06 0.10 0.04 -0.07 0.08 0.01 -0.09 30 1 -0.15 0.17 0.16 -0.08 -0.10 -0.02 -0.14 -0.05 0.03 31 1 -0.15 0.18 -0.14 0.00 -0.03 0.04 -0.03 0.07 -0.01 32 1 0.03 -0.07 0.03 -0.01 -0.05 0.09 0.01 -0.07 0.07 33 1 -0.06 -0.02 -0.18 0.05 0.01 0.04 0.12 0.10 0.24 34 1 0.10 0.15 -0.11 0.00 0.01 0.05 -0.05 -0.11 0.16 35 1 0.18 0.13 -0.20 -0.01 -0.05 0.06 0.17 0.04 -0.05 36 1 -0.04 -0.04 0.13 0.12 0.09 -0.17 0.09 0.11 -0.05 37 1 -0.09 -0.21 -0.25 0.22 0.11 0.12 0.18 -0.02 -0.03 38 1 0.00 -0.02 0.00 0.06 -0.16 -0.11 -0.06 0.09 -0.05 39 1 -0.07 0.10 -0.03 -0.23 0.07 -0.05 0.01 -0.04 0.01 40 1 0.01 0.08 0.09 0.07 0.10 0.12 -0.11 -0.06 -0.06 41 1 -0.04 -0.01 -0.05 0.06 -0.04 0.23 -0.12 -0.10 -0.03 42 1 0.01 0.02 0.02 -0.13 0.06 0.19 -0.12 -0.06 -0.01 43 1 -0.04 -0.19 -0.02 0.11 0.17 0.12 -0.08 -0.10 -0.04 44 1 -0.13 -0.09 0.15 0.15 0.09 -0.02 -0.10 -0.08 -0.01 45 1 0.05 0.07 0.07 0.04 0.00 0.09 -0.18 -0.14 -0.16 46 1 -0.06 0.11 0.02 0.11 0.00 0.00 -0.10 -0.20 0.03 47 1 0.05 -0.10 -0.05 -0.20 -0.23 -0.09 0.14 -0.01 -0.06 48 1 -0.06 -0.12 -0.16 -0.01 -0.09 0.09 0.07 0.03 -0.12 49 1 -0.12 0.03 -0.06 0.05 -0.03 -0.23 0.08 -0.02 -0.04 50 1 0.04 -0.03 -0.02 0.09 -0.01 0.02 -0.04 0.03 0.00 51 1 -0.02 -0.05 0.02 -0.01 -0.04 0.00 0.05 0.05 0.02 52 1 -0.02 0.01 0.02 -0.05 -0.04 0.04 0.06 0.02 -0.01 53 1 -0.03 0.00 -0.01 -0.07 -0.07 0.00 0.08 0.07 0.02 22 23 24 A A A Frequencies -- 351.5053 362.2923 372.7481 Red. masses -- 2.5608 2.7354 3.1673 Frc consts -- 0.1864 0.2115 0.2593 IR Inten -- 3.7710 3.6724 1.8035 Dip. str. -- 42.7990 40.4384 19.3025 Rot. str. -- 7.8083 -8.7035 5.3434 E-M angle -- 74.1090 110.4098 73.6560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.02 0.03 -0.01 0.00 -0.02 -0.01 2 6 -0.01 0.08 0.01 0.05 -0.02 0.01 0.03 0.02 0.01 3 6 0.03 0.18 0.02 0.09 0.03 0.01 0.07 0.05 0.00 4 6 0.01 -0.02 -0.04 -0.04 0.04 0.07 0.01 0.04 0.04 5 6 0.04 -0.08 0.01 -0.05 0.04 0.00 -0.02 -0.03 0.01 6 6 0.00 0.01 0.03 -0.01 0.02 0.01 -0.01 0.02 0.04 7 6 -0.03 0.04 0.02 0.02 -0.02 0.01 0.00 0.02 0.02 8 1 0.02 0.26 0.06 0.10 0.03 0.01 0.07 0.07 0.02 9 6 0.04 0.03 0.01 0.11 0.03 0.04 0.08 0.01 0.00 10 6 0.02 -0.04 0.03 0.04 0.03 -0.02 0.04 0.00 -0.02 11 6 -0.02 -0.05 0.00 -0.04 0.06 0.07 0.03 0.03 0.00 12 6 0.02 -0.06 0.04 -0.03 0.07 0.00 0.03 0.02 0.00 13 8 -0.09 0.00 -0.01 -0.03 -0.07 0.04 0.04 -0.07 -0.03 14 6 -0.09 0.03 0.06 0.00 -0.06 -0.07 -0.04 -0.02 -0.02 15 6 -0.09 -0.02 -0.05 -0.06 -0.05 -0.05 -0.07 -0.03 -0.04 16 6 0.03 -0.03 -0.01 0.03 0.03 -0.01 0.02 -0.05 -0.05 17 6 0.09 0.04 -0.10 0.07 0.06 -0.01 -0.03 -0.16 0.04 18 6 0.01 -0.02 -0.02 0.06 0.00 0.02 0.04 0.02 -0.06 19 6 0.05 0.04 0.06 -0.01 -0.10 -0.03 0.05 0.03 -0.01 20 1 0.03 -0.01 0.04 0.04 -0.01 -0.04 0.05 0.00 -0.02 21 6 0.02 -0.08 -0.03 -0.09 0.05 -0.07 -0.06 0.02 0.08 22 16 0.00 -0.01 0.00 -0.03 0.01 -0.05 0.02 0.02 0.12 23 6 0.00 -0.01 0.00 -0.03 -0.02 0.01 0.03 0.00 -0.01 24 6 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.03 0.03 -0.01 25 16 -0.01 0.01 0.01 0.02 -0.02 0.06 -0.09 0.02 -0.11 26 1 0.02 -0.07 0.03 -0.02 0.06 -0.07 0.00 -0.03 -0.02 27 1 0.05 -0.05 -0.12 -0.06 0.03 0.05 0.00 -0.02 -0.04 28 1 0.02 -0.09 -0.12 -0.05 0.07 0.08 0.04 0.02 0.05 29 1 0.05 0.08 -0.08 -0.02 -0.01 0.11 0.01 0.04 0.03 30 1 0.08 -0.10 -0.06 -0.08 0.05 0.03 0.00 -0.04 -0.01 31 1 0.05 -0.14 0.08 -0.07 0.06 -0.04 -0.03 -0.06 0.03 32 1 -0.01 0.01 0.03 -0.03 0.02 0.04 -0.02 0.00 0.06 33 1 0.12 -0.01 0.01 0.14 0.05 0.09 0.11 0.02 0.04 34 1 0.04 0.01 0.01 0.07 -0.04 0.06 0.06 -0.03 0.01 35 1 -0.03 0.02 0.07 0.04 0.05 -0.16 -0.01 0.05 -0.07 36 1 -0.10 0.01 0.15 -0.01 -0.13 0.04 -0.04 -0.07 0.06 37 1 -0.16 0.03 0.03 -0.08 -0.17 -0.18 -0.10 -0.08 -0.09 38 1 -0.14 0.19 -0.07 -0.12 0.21 -0.06 -0.12 0.16 -0.07 39 1 0.03 -0.14 0.06 0.12 -0.17 0.05 0.04 -0.14 0.06 40 1 -0.22 -0.14 -0.18 -0.23 -0.20 -0.19 -0.20 -0.15 -0.16 41 1 0.01 0.17 -0.18 0.04 0.11 -0.04 0.08 -0.34 0.18 42 1 0.23 0.03 -0.16 0.13 0.07 -0.02 -0.27 -0.16 0.11 43 1 -0.06 -0.09 -0.08 0.02 0.01 0.01 0.09 0.18 0.04 44 1 -0.03 -0.03 0.04 0.15 0.01 0.02 0.02 0.04 -0.22 45 1 0.12 0.09 0.16 -0.13 -0.19 -0.22 0.08 0.05 0.02 46 1 0.00 0.15 -0.02 0.09 -0.30 0.09 0.01 0.08 -0.03 47 1 0.23 -0.09 0.02 -0.17 -0.06 -0.10 -0.31 0.04 0.03 48 1 -0.03 -0.14 -0.25 -0.07 0.07 -0.01 -0.02 0.02 0.34 49 1 -0.14 -0.04 0.09 -0.04 0.11 -0.20 0.07 0.02 -0.06 50 1 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.02 -0.01 -0.06 51 1 0.01 -0.01 0.00 -0.04 -0.03 0.00 0.01 -0.03 0.01 52 1 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.05 0.01 0.07 53 1 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.06 0.03 -0.05 25 26 27 A A A Frequencies -- 396.6232 406.5803 412.3445 Red. masses -- 2.4921 4.1958 2.9475 Frc consts -- 0.2310 0.4087 0.2953 IR Inten -- 5.6151 4.6141 2.4544 Dip. str. -- 56.4789 45.2735 23.7466 Rot. str. -- 17.3359 0.3184 -3.3167 E-M angle -- 57.3475 88.6404 100.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 0.02 0.02 0.06 0.01 -0.03 2 6 -0.02 0.00 -0.01 -0.03 -0.05 -0.02 0.07 0.00 -0.03 3 6 -0.02 -0.05 -0.04 -0.06 -0.01 0.01 0.09 -0.07 -0.07 4 6 0.16 0.05 -0.04 0.02 -0.01 0.01 -0.01 -0.05 -0.02 5 6 0.08 -0.12 0.00 0.02 0.04 -0.03 0.03 0.01 -0.01 6 6 0.01 -0.02 0.02 0.02 -0.03 -0.06 0.04 -0.01 0.00 7 6 -0.03 0.02 0.01 -0.02 -0.05 -0.04 0.03 0.00 0.01 8 1 -0.02 -0.05 -0.04 -0.06 -0.02 0.00 0.08 -0.13 -0.10 9 6 -0.01 0.01 0.01 -0.05 0.05 0.03 0.08 -0.03 -0.02 10 6 0.04 0.04 0.00 -0.02 0.04 0.02 0.02 0.00 -0.03 11 6 0.06 0.09 0.02 -0.06 0.03 0.11 -0.04 -0.04 0.02 12 6 0.03 0.08 0.02 -0.03 0.07 0.04 -0.02 0.01 -0.02 13 8 0.01 -0.06 -0.03 -0.11 0.00 0.09 -0.08 0.06 0.04 14 6 -0.05 0.04 0.09 0.03 0.00 0.03 -0.08 -0.05 0.10 15 6 -0.05 0.06 0.04 0.04 0.04 0.04 -0.12 0.09 -0.01 16 6 0.02 0.01 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 17 6 -0.04 -0.01 -0.03 0.12 0.04 -0.04 -0.05 -0.06 0.11 18 6 -0.04 -0.02 -0.03 0.10 -0.01 0.01 -0.02 0.00 0.06 19 6 -0.03 -0.06 -0.01 0.04 -0.08 0.01 -0.05 -0.01 -0.02 20 1 0.04 0.03 -0.01 -0.04 0.06 0.03 0.02 -0.02 -0.04 21 6 -0.09 0.04 -0.03 0.02 0.06 -0.13 0.18 0.05 -0.08 22 16 -0.02 0.00 -0.02 0.06 -0.09 0.12 -0.01 0.04 0.00 23 6 -0.02 -0.01 0.01 0.05 0.01 -0.01 -0.01 0.00 0.00 24 6 0.00 -0.01 0.02 -0.02 0.02 -0.02 -0.01 -0.01 0.00 25 16 0.01 0.00 0.04 -0.08 0.00 -0.14 0.00 -0.01 -0.01 26 1 0.02 0.03 0.03 -0.01 0.06 0.02 0.05 -0.01 -0.04 27 1 -0.07 -0.05 -0.08 -0.05 0.03 0.07 0.07 0.01 -0.05 28 1 0.22 -0.14 -0.20 -0.02 -0.01 -0.07 -0.04 -0.02 -0.04 29 1 0.33 0.21 -0.07 0.15 -0.02 0.06 -0.01 -0.04 -0.02 30 1 0.17 -0.19 -0.15 0.00 0.04 -0.01 0.00 0.03 0.04 31 1 0.13 -0.22 0.14 0.04 0.08 -0.05 0.00 0.03 -0.05 32 1 0.03 -0.07 0.00 0.04 -0.05 -0.10 0.04 0.02 -0.01 33 1 -0.01 0.04 0.04 -0.07 0.07 0.05 0.09 -0.01 0.02 34 1 -0.06 0.00 0.03 -0.07 0.05 0.04 0.04 -0.06 0.00 35 1 -0.10 -0.06 0.16 0.03 -0.08 0.09 -0.09 -0.11 0.14 36 1 -0.04 0.04 0.02 0.02 0.06 -0.02 -0.07 -0.15 0.18 37 1 -0.04 0.13 0.15 0.07 0.07 0.10 -0.21 0.03 0.09 38 1 -0.01 -0.04 0.00 0.06 -0.10 0.10 -0.12 0.18 -0.14 39 1 -0.15 0.14 -0.03 -0.02 0.18 -0.07 -0.18 0.15 -0.06 40 1 0.00 0.12 0.14 0.12 0.14 0.18 -0.25 0.06 0.10 41 1 -0.03 -0.05 -0.03 0.05 0.21 -0.09 0.00 -0.19 0.15 42 1 -0.07 -0.01 -0.02 0.28 0.04 -0.10 -0.15 -0.02 0.18 43 1 -0.05 -0.01 -0.03 0.02 0.04 0.01 0.05 0.05 0.11 44 1 -0.01 -0.01 -0.03 0.17 0.01 -0.04 -0.02 0.01 0.00 45 1 -0.11 -0.12 -0.14 -0.06 -0.16 -0.17 -0.08 -0.03 -0.08 46 1 -0.01 -0.19 0.12 0.12 -0.25 0.11 -0.02 -0.07 0.00 47 1 -0.24 -0.03 -0.07 0.16 -0.10 -0.12 0.35 0.02 -0.05 48 1 -0.08 -0.01 0.08 0.00 0.10 -0.30 0.16 0.14 -0.23 49 1 -0.06 0.13 -0.17 -0.03 0.12 -0.16 0.17 -0.01 0.01 50 1 0.01 -0.02 0.01 -0.06 0.01 -0.04 0.02 0.00 0.01 51 1 -0.03 -0.03 0.02 0.10 0.06 -0.02 -0.02 -0.01 0.00 52 1 0.01 0.00 -0.02 -0.04 -0.01 0.08 -0.01 -0.01 0.00 53 1 0.02 0.00 0.02 -0.05 0.02 -0.05 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 431.2669 435.3630 462.9631 Red. masses -- 2.5622 3.1145 3.7691 Frc consts -- 0.2808 0.3478 0.4760 IR Inten -- 5.0172 3.7459 3.1996 Dip. str. -- 46.4109 34.3250 27.5713 Rot. str. -- 0.5380 -11.4196 2.2138 E-M angle -- 88.9403 117.3681 82.3899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.06 -0.05 0.02 0.05 0.02 -0.05 2 6 0.00 0.11 0.02 0.01 -0.12 0.02 0.07 0.05 -0.01 3 6 -0.02 -0.08 -0.04 0.04 -0.01 0.05 0.03 -0.08 -0.05 4 6 0.04 0.03 -0.01 -0.06 0.15 -0.02 -0.03 -0.03 -0.02 5 6 -0.02 -0.08 0.07 0.01 -0.05 -0.04 -0.01 -0.02 0.03 6 6 -0.02 0.03 0.14 -0.11 0.09 -0.04 0.02 0.00 0.07 7 6 0.02 0.08 0.07 -0.03 0.01 0.00 0.07 0.01 0.05 8 1 -0.04 -0.14 -0.08 0.08 0.05 0.10 0.00 -0.20 -0.12 9 6 -0.04 -0.07 -0.04 0.05 0.03 0.03 0.01 0.00 -0.01 10 6 -0.02 -0.01 -0.03 0.05 0.00 0.08 -0.03 0.00 0.07 11 6 -0.03 0.01 0.03 0.04 0.10 -0.05 0.05 0.00 -0.12 12 6 -0.03 0.03 -0.02 0.06 -0.02 0.07 0.00 0.01 0.00 13 8 -0.08 0.03 0.03 0.02 0.04 -0.08 0.13 0.01 -0.10 14 6 0.03 0.05 -0.09 -0.02 0.01 -0.06 0.00 -0.06 0.03 15 6 0.07 -0.13 -0.03 0.04 -0.04 0.01 -0.08 0.03 -0.02 16 6 -0.01 0.01 0.01 0.00 0.00 0.02 -0.06 0.07 0.09 17 6 0.00 0.01 0.04 -0.05 -0.02 0.03 -0.03 0.20 0.02 18 6 0.00 0.01 0.04 -0.06 -0.01 0.04 -0.06 0.06 0.11 19 6 -0.03 0.00 -0.02 -0.04 -0.06 0.09 -0.05 -0.02 0.05 20 1 -0.02 -0.03 -0.03 0.07 0.01 0.09 -0.04 -0.02 0.07 21 6 0.06 0.07 -0.04 0.13 -0.06 -0.08 -0.08 -0.02 0.02 22 16 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.08 0.03 23 6 0.01 0.01 -0.01 0.01 0.00 0.01 0.03 0.00 0.01 24 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 25 16 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.03 0.00 -0.08 26 1 0.00 -0.10 0.01 -0.03 0.14 -0.04 0.04 -0.03 -0.07 27 1 0.09 -0.02 -0.16 -0.23 -0.05 0.12 0.09 0.01 -0.12 28 1 0.08 -0.17 -0.22 -0.01 0.16 0.10 0.00 0.02 0.10 29 1 0.19 0.27 -0.08 -0.16 0.08 -0.02 -0.18 -0.05 -0.05 30 1 0.01 -0.13 -0.01 0.19 -0.08 -0.24 -0.04 -0.03 0.05 31 1 -0.03 -0.16 0.15 0.07 -0.20 0.15 -0.05 -0.03 0.00 32 1 -0.05 0.04 0.19 -0.13 0.11 -0.02 -0.01 0.05 0.11 33 1 -0.07 -0.05 -0.03 0.01 -0.01 -0.06 -0.05 -0.04 -0.10 34 1 -0.04 -0.05 -0.04 0.09 0.12 0.00 0.02 0.11 -0.03 35 1 0.01 0.18 -0.20 -0.12 0.05 -0.11 -0.03 -0.03 0.01 36 1 0.04 0.03 -0.10 0.02 -0.05 -0.13 0.01 -0.16 0.08 37 1 0.09 -0.09 -0.16 0.03 -0.04 -0.07 -0.08 -0.06 -0.01 38 1 0.09 -0.13 -0.08 0.03 -0.07 0.09 -0.08 0.15 -0.17 39 1 0.04 -0.33 0.14 0.08 -0.06 0.03 -0.13 -0.01 0.01 40 1 0.11 -0.18 -0.24 0.10 -0.02 -0.04 -0.22 -0.05 0.00 41 1 -0.01 0.01 0.03 -0.05 -0.05 0.00 -0.13 0.37 -0.09 42 1 0.02 0.02 0.05 -0.04 -0.01 0.04 0.18 0.19 -0.06 43 1 0.02 0.00 0.05 -0.09 0.04 0.06 -0.09 -0.09 0.02 44 1 0.00 0.01 0.04 -0.03 0.00 -0.02 -0.01 0.03 0.27 45 1 -0.04 -0.02 -0.08 -0.11 -0.09 0.05 -0.15 -0.06 -0.01 46 1 0.02 -0.05 -0.01 -0.06 -0.13 0.19 0.00 -0.12 0.10 47 1 0.15 0.07 -0.02 0.26 -0.21 -0.07 -0.13 0.00 0.01 48 1 0.05 0.12 -0.11 0.11 -0.03 -0.23 -0.08 -0.06 0.05 49 1 0.06 0.02 0.02 0.08 0.00 -0.11 -0.11 0.02 0.00 50 1 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.06 0.01 0.00 51 1 0.02 0.02 -0.01 0.00 -0.02 0.02 0.07 0.05 0.01 52 1 -0.01 0.00 0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 53 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 467.4324 486.6405 506.8238 Red. masses -- 3.5370 2.7709 3.6460 Frc consts -- 0.4553 0.3866 0.5518 IR Inten -- 0.7833 5.5671 0.4527 Dip. str. -- 6.6856 45.6384 3.5632 Rot. str. -- 4.3594 35.0629 7.7133 E-M angle -- 57.7740 21.6436 48.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.05 -0.01 0.03 0.01 -0.08 2 6 0.00 0.01 0.00 -0.05 0.12 -0.02 -0.02 0.03 -0.06 3 6 0.00 -0.01 -0.01 -0.04 -0.07 -0.10 -0.05 0.06 -0.05 4 6 -0.01 -0.01 0.01 -0.06 -0.07 0.03 0.04 0.19 0.05 5 6 0.00 0.01 0.01 0.00 0.03 0.05 0.05 0.02 -0.07 6 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.03 0.08 0.00 7 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 -0.11 0.10 8 1 0.00 -0.02 -0.01 -0.06 -0.26 -0.19 -0.09 0.08 -0.07 9 6 0.00 0.01 -0.01 -0.03 0.10 0.04 -0.07 -0.02 -0.02 10 6 0.01 0.02 -0.01 0.07 0.08 0.08 -0.06 -0.02 -0.03 11 6 -0.01 -0.01 0.01 0.03 0.00 -0.06 0.01 0.09 0.04 12 6 0.01 0.00 0.01 0.09 0.05 0.08 0.00 -0.06 -0.03 13 8 -0.03 0.01 0.01 -0.05 0.04 -0.07 -0.06 -0.02 -0.01 14 6 0.00 0.00 0.00 0.05 -0.01 -0.01 0.15 -0.16 0.02 15 6 0.01 -0.01 0.00 -0.01 -0.04 0.04 -0.14 -0.06 0.16 16 6 -0.04 0.04 -0.07 0.05 -0.02 -0.02 -0.05 0.01 0.01 17 6 -0.01 0.00 0.00 0.00 -0.08 -0.05 -0.03 0.02 0.00 18 6 0.03 0.00 -0.02 0.00 -0.05 -0.06 0.02 -0.01 -0.03 19 6 0.03 0.01 0.00 0.04 -0.04 0.08 0.02 0.02 -0.04 20 1 0.06 0.03 -0.01 0.08 0.12 0.10 -0.07 0.00 -0.02 21 6 0.01 -0.01 0.00 0.00 -0.02 -0.05 0.04 -0.05 0.02 22 16 -0.09 -0.06 -0.05 -0.01 0.03 -0.01 0.01 -0.01 0.00 23 6 -0.05 -0.12 0.22 -0.01 0.00 -0.01 0.00 0.01 -0.01 24 6 0.13 0.05 0.20 -0.02 -0.01 -0.01 0.00 0.01 -0.01 25 16 0.03 0.08 -0.10 -0.01 0.00 0.03 0.02 0.00 0.01 26 1 0.00 -0.03 0.01 0.01 -0.20 0.11 0.02 -0.08 0.00 27 1 0.04 0.00 -0.01 0.28 0.05 -0.17 0.14 0.02 -0.13 28 1 -0.02 0.01 0.02 -0.05 0.06 0.24 0.02 0.24 0.10 29 1 -0.02 -0.02 0.01 -0.28 -0.20 0.02 0.03 0.09 0.10 30 1 -0.01 0.01 0.02 -0.07 0.02 0.12 0.12 -0.03 -0.19 31 1 -0.01 0.02 -0.01 -0.03 0.08 -0.02 0.06 -0.10 0.05 32 1 0.00 0.00 0.00 0.03 0.00 0.01 0.03 0.06 0.01 33 1 -0.01 0.02 -0.01 -0.02 0.13 0.10 0.00 -0.01 0.04 34 1 -0.01 0.02 -0.01 -0.17 0.10 0.10 -0.11 -0.09 0.00 35 1 0.01 0.01 -0.01 0.10 0.02 -0.02 0.12 -0.06 -0.07 36 1 0.00 0.01 0.00 0.02 0.09 -0.02 0.15 -0.09 -0.07 37 1 0.01 0.00 -0.01 0.11 -0.05 -0.01 0.28 -0.28 0.01 38 1 0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.14 0.05 0.08 39 1 0.01 -0.01 0.00 -0.02 -0.06 0.05 -0.14 0.02 0.10 40 1 0.01 -0.01 -0.01 -0.02 -0.05 0.02 -0.26 -0.09 0.27 41 1 0.02 -0.04 0.04 0.03 -0.13 -0.03 -0.02 0.04 0.03 42 1 -0.06 0.03 0.05 -0.06 -0.09 -0.04 -0.03 0.02 0.00 43 1 0.04 0.02 -0.01 -0.06 0.04 -0.04 0.04 -0.03 -0.04 44 1 0.03 0.00 -0.04 0.00 -0.03 -0.15 0.02 -0.01 0.00 45 1 0.05 0.03 0.02 0.01 -0.06 0.02 0.10 0.07 0.05 46 1 0.01 0.05 -0.02 -0.04 -0.07 0.20 -0.01 0.12 -0.13 47 1 0.01 -0.02 0.00 -0.01 -0.16 -0.07 0.08 0.00 0.03 48 1 0.01 -0.02 0.00 -0.02 -0.09 -0.10 0.05 -0.02 0.00 49 1 0.01 0.00 -0.01 -0.06 0.11 -0.16 0.05 -0.09 0.07 50 1 0.17 -0.26 -0.04 0.02 0.01 0.01 -0.02 0.01 0.00 51 1 -0.15 -0.36 0.42 -0.02 -0.01 -0.02 0.02 0.02 -0.01 52 1 0.21 -0.20 -0.04 -0.02 0.02 0.00 0.00 0.01 0.00 53 1 0.39 0.14 0.33 -0.04 -0.02 -0.02 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 519.6925 542.6013 554.6910 Red. masses -- 3.1667 3.8244 3.2365 Frc consts -- 0.5039 0.6634 0.5867 IR Inten -- 0.1210 1.2613 10.2897 Dip. str. -- 0.9287 9.2739 74.0046 Rot. str. -- -1.2628 -7.0035 19.1134 E-M angle -- 120.8177 122.8109 75.9702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 -0.02 0.02 0.05 0.02 -0.02 2 6 0.10 -0.04 0.01 0.02 -0.07 0.00 0.03 -0.03 -0.04 3 6 -0.07 -0.08 0.12 0.03 -0.09 -0.03 0.04 -0.06 -0.07 4 6 0.02 0.04 0.05 0.01 0.03 0.02 -0.09 -0.02 -0.13 5 6 -0.05 -0.03 -0.01 -0.01 -0.01 0.02 0.03 0.03 -0.01 6 6 0.03 0.02 0.07 -0.03 0.03 0.02 -0.11 0.08 -0.01 7 6 0.13 0.05 0.00 0.01 0.03 -0.01 -0.01 0.00 0.04 8 1 -0.14 -0.08 0.07 0.07 -0.21 -0.06 0.04 -0.19 -0.13 9 6 -0.10 0.03 0.05 0.03 0.15 0.04 0.03 0.11 0.05 10 6 -0.06 0.01 0.12 0.04 0.18 -0.14 -0.06 0.04 0.08 11 6 0.00 0.01 0.01 0.01 -0.04 0.03 -0.10 -0.09 0.03 12 6 0.03 0.01 0.01 0.05 -0.09 -0.03 -0.07 -0.01 0.02 13 8 -0.07 0.01 0.00 -0.08 0.03 0.03 0.16 -0.01 0.13 14 6 -0.01 -0.06 0.04 -0.03 0.03 -0.01 0.00 -0.01 -0.01 15 6 0.04 0.06 -0.11 0.03 0.01 -0.03 -0.04 -0.01 0.05 16 6 -0.07 -0.04 0.05 -0.01 0.17 -0.09 -0.04 -0.06 0.03 17 6 -0.06 -0.03 -0.05 -0.08 0.11 0.01 0.00 -0.04 -0.04 18 6 0.05 -0.07 -0.15 0.01 0.00 -0.03 0.04 -0.03 -0.07 19 6 0.08 -0.02 -0.05 0.03 0.02 -0.06 0.05 -0.01 0.02 20 1 -0.09 0.02 0.14 0.10 0.20 -0.15 -0.11 0.04 0.10 21 6 0.01 0.01 0.00 0.02 -0.16 0.02 -0.02 -0.01 0.01 22 16 0.01 0.02 -0.02 0.02 -0.08 0.06 0.00 0.02 -0.01 23 6 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.01 0.01 0.00 24 6 0.01 0.02 -0.01 -0.03 -0.03 -0.02 0.01 0.02 0.00 25 16 0.01 0.01 0.01 0.01 -0.02 0.03 0.01 0.01 0.00 26 1 0.01 0.16 -0.22 0.01 0.02 -0.01 0.04 -0.03 0.00 27 1 -0.19 -0.01 0.02 -0.04 -0.02 0.06 0.09 0.02 -0.01 28 1 0.02 0.05 0.07 0.01 0.01 0.00 -0.11 -0.23 -0.48 29 1 -0.01 0.04 0.04 0.01 0.06 0.01 0.20 0.28 -0.19 30 1 -0.09 -0.04 0.02 0.02 0.00 0.00 0.16 0.02 -0.14 31 1 -0.09 -0.05 -0.03 -0.02 -0.04 0.04 0.04 -0.08 0.12 32 1 -0.02 0.02 0.18 -0.03 0.00 0.03 -0.12 0.19 -0.04 33 1 -0.30 -0.05 -0.20 0.03 0.30 0.26 0.06 0.11 0.07 34 1 0.09 0.27 -0.06 -0.07 -0.08 0.11 -0.06 0.10 0.09 35 1 -0.09 -0.08 0.04 -0.07 0.03 -0.02 -0.07 0.05 -0.07 36 1 0.04 -0.26 0.11 -0.02 -0.04 0.00 0.02 -0.05 -0.06 37 1 -0.18 0.01 0.00 -0.08 0.03 -0.03 0.03 -0.07 -0.04 38 1 0.05 0.15 -0.25 0.04 -0.02 -0.04 -0.02 -0.04 0.01 39 1 -0.03 0.02 -0.08 0.02 -0.02 -0.01 -0.09 -0.01 0.05 40 1 -0.08 0.00 -0.09 0.05 0.01 -0.06 -0.03 -0.01 0.07 41 1 -0.04 0.04 0.04 -0.01 -0.04 0.09 -0.01 0.05 -0.01 42 1 -0.06 -0.06 -0.10 -0.25 0.15 0.11 0.05 -0.07 -0.09 43 1 0.05 -0.05 -0.14 0.05 -0.14 -0.10 0.00 0.04 -0.04 44 1 0.07 -0.07 -0.15 0.02 -0.03 0.14 0.05 -0.02 -0.14 45 1 0.15 0.00 -0.04 0.13 0.10 0.11 0.12 0.02 0.05 46 1 -0.01 0.05 -0.02 -0.02 0.18 -0.19 0.02 0.06 -0.03 47 1 0.03 -0.01 0.00 -0.05 -0.14 0.01 0.00 -0.05 0.01 48 1 0.00 -0.02 -0.03 0.01 -0.26 0.08 -0.01 0.04 -0.01 49 1 -0.02 0.03 0.00 -0.02 -0.11 0.00 0.01 -0.02 -0.01 50 1 0.01 0.02 0.00 -0.12 0.03 0.02 0.02 0.00 -0.01 51 1 0.02 0.02 0.00 0.02 0.07 -0.08 0.00 -0.01 0.02 52 1 0.01 0.01 0.00 -0.03 0.04 -0.01 0.01 0.00 0.00 53 1 0.01 0.02 -0.01 -0.07 -0.04 -0.05 0.02 0.02 0.01 37 38 39 A A A Frequencies -- 579.0706 629.0965 639.7226 Red. masses -- 4.0080 3.1302 3.6949 Frc consts -- 0.7918 0.7299 0.8909 IR Inten -- 4.5254 4.8950 0.8333 Dip. str. -- 31.1770 31.0418 5.1965 Rot. str. -- 4.3946 -3.2305 3.9962 E-M angle -- 60.6293 99.6999 67.4314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.02 -0.01 0.07 0.02 -0.02 -0.10 2 6 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 0.06 -0.13 -0.03 3 6 0.13 0.00 -0.10 0.04 -0.04 -0.08 -0.02 -0.07 0.05 4 6 0.05 -0.02 0.06 0.07 0.09 0.07 0.09 -0.03 0.04 5 6 0.02 0.02 0.01 -0.02 -0.04 0.09 0.04 0.02 -0.13 6 6 0.02 -0.05 -0.04 -0.01 -0.04 0.04 0.14 0.04 0.02 7 6 -0.12 -0.01 -0.02 0.00 -0.04 -0.07 -0.02 0.09 0.11 8 1 0.19 -0.03 -0.08 0.09 -0.25 -0.14 -0.05 -0.01 0.06 9 6 0.14 -0.01 0.01 0.04 0.14 0.04 -0.02 0.08 0.05 10 6 0.00 -0.08 0.18 -0.09 0.02 -0.02 -0.03 0.06 -0.02 11 6 0.02 0.01 0.03 0.02 0.07 -0.02 0.04 -0.12 -0.04 12 6 0.04 0.01 -0.03 -0.08 -0.07 -0.06 -0.03 -0.01 -0.04 13 8 -0.09 0.00 0.00 -0.02 0.01 -0.05 -0.03 0.04 -0.01 14 6 -0.06 0.11 -0.04 0.01 -0.03 0.01 -0.09 0.14 -0.04 15 6 -0.02 -0.06 0.06 0.04 0.04 -0.09 -0.07 -0.08 0.15 16 6 -0.12 -0.01 0.16 0.00 -0.14 0.10 0.05 -0.06 0.03 17 6 -0.16 0.10 0.02 0.09 -0.06 0.02 0.09 -0.06 0.00 18 6 0.04 -0.04 -0.12 -0.02 0.03 0.06 -0.02 0.02 0.05 19 6 0.05 -0.01 -0.14 -0.06 0.01 -0.04 -0.05 0.02 -0.03 20 1 -0.06 -0.13 0.18 -0.29 0.02 0.05 -0.12 0.05 0.01 21 6 0.01 0.02 0.01 0.01 -0.08 0.02 -0.03 -0.01 0.00 22 16 0.02 0.00 -0.01 -0.01 0.04 -0.02 -0.01 0.02 -0.01 23 6 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 24 6 0.01 0.01 -0.01 0.02 0.04 0.00 0.01 0.02 0.00 25 16 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 26 1 -0.01 -0.08 0.10 -0.02 -0.06 0.12 0.05 0.18 -0.20 27 1 0.07 0.00 0.01 0.02 -0.02 0.00 -0.16 -0.01 0.05 28 1 0.04 0.03 0.12 0.12 0.05 0.10 0.01 0.16 0.16 29 1 0.01 -0.11 0.09 0.06 0.08 0.08 -0.12 -0.15 0.03 30 1 -0.01 0.03 0.05 -0.03 -0.04 0.11 -0.05 0.02 -0.05 31 1 0.03 0.07 -0.04 -0.02 -0.02 0.08 -0.03 0.03 -0.20 32 1 0.08 -0.13 -0.13 0.01 -0.10 0.02 0.16 -0.07 0.03 33 1 0.25 -0.12 -0.07 0.17 0.20 0.22 -0.12 0.12 0.04 34 1 0.05 0.08 0.04 -0.12 -0.09 0.13 0.02 0.08 0.04 35 1 0.00 0.11 -0.04 0.06 -0.11 0.08 -0.19 0.26 -0.15 36 1 -0.09 0.23 -0.07 -0.01 0.00 0.05 -0.05 0.06 -0.09 37 1 0.03 0.07 -0.02 -0.03 0.04 0.04 -0.05 0.02 -0.10 38 1 -0.03 -0.14 0.20 0.04 0.03 -0.04 -0.05 -0.11 0.10 39 1 0.05 -0.06 0.07 0.08 0.10 -0.13 -0.11 -0.21 0.25 40 1 0.10 -0.01 0.01 0.05 0.06 -0.04 -0.02 -0.11 0.02 41 1 -0.14 0.20 0.13 -0.03 0.17 -0.12 0.02 0.04 -0.10 42 1 -0.14 0.05 -0.06 0.35 -0.12 -0.12 0.22 -0.08 -0.06 43 1 0.12 -0.19 -0.18 0.01 0.09 0.10 0.01 0.04 0.07 44 1 0.08 -0.07 0.08 -0.06 0.04 -0.05 -0.07 0.03 -0.01 45 1 0.09 0.00 -0.17 -0.04 0.04 0.03 -0.09 0.00 -0.04 46 1 -0.01 0.01 -0.09 0.01 0.04 -0.16 0.01 -0.03 -0.05 47 1 0.00 0.10 0.02 0.04 0.00 0.04 -0.06 0.06 0.01 48 1 0.00 -0.04 0.04 0.03 0.01 0.01 -0.03 -0.04 0.03 49 1 -0.02 0.00 0.07 0.04 -0.16 0.09 -0.04 -0.02 0.04 50 1 -0.02 0.03 0.01 0.07 -0.02 -0.04 0.05 -0.02 -0.03 51 1 0.06 0.05 -0.01 -0.02 -0.05 0.06 -0.03 -0.04 0.04 52 1 0.00 -0.01 0.03 0.03 -0.03 -0.01 0.01 -0.02 -0.02 53 1 0.00 0.01 -0.01 0.06 0.05 0.03 0.03 0.02 0.02 40 41 42 A A A Frequencies -- 663.0948 675.3936 679.8315 Red. masses -- 3.4054 5.7327 3.5432 Frc consts -- 0.8822 1.5407 0.9648 IR Inten -- 8.8191 3.8358 5.9481 Dip. str. -- 53.0584 22.6575 34.9050 Rot. str. -- 21.1620 13.5196 8.0801 E-M angle -- 61.1285 42.1210 55.1404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.04 -0.01 0.00 -0.13 -0.05 -0.01 2 6 -0.04 0.13 0.09 -0.02 0.06 0.06 -0.05 0.17 0.19 3 6 -0.04 -0.03 0.08 0.01 -0.02 0.03 0.07 -0.10 0.07 4 6 -0.03 0.01 -0.04 0.00 0.00 -0.02 0.05 0.02 -0.01 5 6 -0.02 -0.02 -0.09 -0.01 -0.01 -0.06 -0.04 -0.05 -0.17 6 6 -0.03 0.04 -0.06 0.01 0.01 -0.04 0.09 0.00 -0.10 7 6 0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 0.02 0.02 8 1 -0.05 -0.17 0.02 0.03 -0.08 0.02 0.15 -0.35 0.01 9 6 0.01 0.05 0.07 0.02 0.00 0.01 0.09 0.02 0.03 10 6 0.15 -0.01 0.08 0.01 0.01 -0.01 -0.08 0.01 -0.04 11 6 -0.01 -0.06 0.04 0.00 -0.01 0.01 -0.02 -0.01 -0.02 12 6 0.06 -0.01 -0.07 0.01 0.00 0.00 -0.09 -0.02 0.02 13 8 -0.02 0.00 0.06 0.00 0.00 0.01 0.03 0.00 -0.01 14 6 0.04 -0.05 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 15 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.17 0.00 0.09 0.01 0.02 -0.02 -0.11 -0.01 -0.07 17 6 0.04 0.00 0.02 -0.01 0.02 0.00 -0.02 0.00 -0.01 18 6 -0.03 0.05 0.01 0.01 0.01 0.01 0.02 -0.03 0.00 19 6 -0.08 0.05 -0.17 0.01 0.01 0.00 0.03 -0.03 0.08 20 1 0.09 -0.05 0.08 0.02 0.00 -0.02 -0.03 -0.01 -0.07 21 6 0.01 -0.06 0.02 0.00 0.00 0.00 -0.02 0.04 -0.01 22 16 -0.01 0.01 -0.01 -0.11 -0.05 -0.01 0.01 -0.01 0.01 23 6 -0.02 -0.01 0.01 0.21 0.14 -0.08 0.02 -0.01 0.01 24 6 -0.03 -0.05 0.01 0.21 0.37 -0.01 -0.02 -0.06 0.00 25 16 -0.03 0.01 -0.04 -0.07 -0.18 0.06 0.03 0.04 0.01 26 1 -0.08 -0.18 0.05 -0.05 -0.09 0.03 -0.16 -0.27 0.07 27 1 0.12 0.00 -0.18 0.05 -0.01 -0.07 0.12 -0.06 -0.23 28 1 -0.07 0.02 -0.09 -0.02 0.04 0.00 -0.02 0.17 0.07 29 1 0.00 0.00 -0.03 -0.01 -0.04 0.00 -0.01 -0.15 0.05 30 1 0.06 -0.06 -0.22 0.00 -0.03 -0.09 -0.06 -0.09 -0.20 31 1 0.05 -0.08 0.03 0.03 -0.02 -0.02 0.06 -0.01 -0.12 32 1 -0.06 0.06 0.00 -0.01 0.01 0.00 0.05 -0.07 0.00 33 1 -0.14 0.00 -0.10 -0.02 0.00 -0.01 0.03 0.03 0.02 34 1 0.09 0.25 0.01 0.06 0.01 -0.01 0.17 -0.03 0.01 35 1 0.04 -0.06 0.02 0.00 0.00 0.00 0.00 0.02 0.00 36 1 0.04 -0.04 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 37 1 0.05 -0.05 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 38 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.05 39 1 0.03 0.07 -0.06 0.01 0.01 -0.01 0.04 0.03 -0.02 40 1 0.00 0.03 0.03 0.00 0.01 0.01 0.02 0.02 0.02 41 1 0.05 -0.09 -0.02 0.01 -0.03 0.03 -0.03 0.07 0.00 42 1 -0.01 -0.05 -0.01 -0.07 0.03 0.03 0.04 0.03 0.02 43 1 0.13 -0.22 -0.08 0.01 -0.03 -0.01 -0.07 0.17 0.08 44 1 -0.15 -0.01 0.26 0.00 0.00 0.05 0.11 0.01 -0.20 45 1 -0.23 -0.01 -0.27 -0.01 0.00 -0.01 0.17 0.03 0.17 46 1 0.02 -0.13 -0.10 0.02 -0.01 0.01 -0.02 0.12 -0.03 47 1 -0.08 0.12 0.03 -0.01 0.00 0.00 0.06 -0.06 -0.01 48 1 0.01 -0.18 0.15 0.00 -0.01 0.00 0.00 0.17 -0.09 49 1 -0.03 -0.10 0.11 0.00 0.01 -0.01 0.05 0.01 -0.04 50 1 0.05 -0.01 0.05 0.27 -0.03 -0.49 -0.06 0.04 0.11 51 1 -0.04 -0.03 0.01 0.09 -0.14 0.13 0.05 0.08 -0.07 52 1 -0.03 -0.06 0.01 0.18 0.36 0.15 -0.03 -0.03 0.03 53 1 -0.01 -0.05 0.02 0.05 0.26 0.00 -0.04 -0.05 -0.04 43 44 45 A A A Frequencies -- 686.3730 725.0589 763.9798 Red. masses -- 3.6343 3.0201 3.2964 Frc consts -- 1.0088 0.9355 1.1336 IR Inten -- 1.8433 4.6364 8.9821 Dip. str. -- 10.7138 25.5105 46.9033 Rot. str. -- -4.5114 -13.5877 25.1395 E-M angle -- 99.8198 117.8601 49.3328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.13 0.09 -0.10 -0.02 -0.03 0.04 2 6 -0.01 0.03 0.03 0.10 0.07 0.01 0.00 0.04 0.04 3 6 0.01 -0.01 0.01 -0.01 -0.03 0.12 0.01 -0.02 0.00 4 6 0.00 0.00 -0.01 -0.03 -0.01 0.01 -0.08 -0.13 -0.07 5 6 -0.01 -0.01 -0.03 0.00 -0.04 0.06 0.02 -0.01 -0.07 6 6 0.00 0.00 -0.02 -0.05 -0.11 -0.04 -0.01 -0.07 -0.09 7 6 0.00 0.00 0.00 -0.05 -0.05 -0.06 0.09 0.09 0.10 8 1 0.02 -0.03 0.01 -0.10 -0.19 0.00 0.04 0.09 0.05 9 6 0.01 -0.01 0.00 0.02 0.03 0.08 -0.04 -0.02 -0.07 10 6 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.05 -0.11 11 6 0.00 0.00 0.00 -0.05 0.19 0.01 -0.02 0.22 0.07 12 6 0.00 0.00 0.01 -0.07 -0.03 -0.02 0.09 0.05 0.02 13 8 0.00 0.00 0.00 0.02 -0.03 -0.04 0.00 -0.04 0.00 14 6 0.00 0.00 0.00 -0.05 0.06 -0.03 0.01 0.03 0.01 15 6 0.00 0.00 0.00 -0.04 -0.05 0.06 0.01 0.01 0.04 16 6 0.00 0.00 0.02 0.00 0.03 -0.06 -0.01 -0.07 0.13 17 6 -0.02 0.02 0.00 0.02 0.00 0.00 -0.03 -0.01 0.02 18 6 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 19 6 0.02 -0.01 0.01 -0.02 0.00 -0.02 0.02 0.02 -0.01 20 1 -0.01 0.00 -0.01 0.07 -0.06 -0.05 -0.18 0.11 -0.02 21 6 0.00 0.01 0.00 0.03 -0.08 0.02 0.05 -0.11 0.04 22 16 0.15 0.04 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 23 6 -0.33 -0.07 0.01 0.00 0.00 0.00 0.01 0.00 0.01 24 6 0.01 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 16 -0.03 -0.07 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 26 1 -0.02 -0.03 0.01 0.13 0.17 -0.21 0.01 0.09 0.08 27 1 0.01 -0.01 -0.03 0.00 0.06 -0.21 -0.11 -0.04 0.05 28 1 -0.01 0.01 0.00 0.05 -0.16 -0.05 -0.02 -0.19 -0.03 29 1 0.00 -0.03 0.00 0.18 0.02 0.06 0.10 -0.20 0.03 30 1 -0.01 -0.01 -0.03 -0.11 0.01 0.21 -0.02 0.10 0.08 31 1 0.01 0.00 -0.02 -0.10 0.04 -0.11 0.02 0.14 -0.22 32 1 0.00 0.00 0.00 0.00 -0.07 -0.16 -0.09 0.12 -0.01 33 1 0.01 -0.01 0.00 -0.21 -0.05 -0.19 0.05 0.11 0.18 34 1 0.03 -0.02 0.00 0.28 0.25 -0.05 -0.13 -0.29 0.00 35 1 0.00 0.00 0.00 0.06 0.00 0.02 -0.15 0.13 -0.08 36 1 0.00 0.00 0.00 -0.10 0.21 -0.03 0.07 -0.17 0.00 37 1 0.00 0.00 0.00 0.00 0.09 0.01 -0.06 -0.02 -0.06 38 1 0.00 0.00 0.01 -0.05 -0.09 0.16 0.05 0.05 -0.18 39 1 0.01 0.01 0.00 0.00 0.01 0.02 -0.14 -0.14 0.15 40 1 0.00 0.00 0.00 -0.01 -0.02 0.09 -0.07 -0.07 -0.04 41 1 -0.01 0.00 0.01 0.03 -0.06 0.00 -0.08 0.16 0.00 42 1 -0.03 0.01 -0.01 -0.02 0.03 0.05 0.11 -0.08 -0.10 43 1 -0.01 -0.01 -0.01 0.01 0.03 0.03 0.04 -0.05 -0.04 44 1 0.03 0.00 0.01 0.02 0.01 -0.03 -0.05 -0.01 0.04 45 1 0.03 -0.01 0.02 0.03 0.02 0.03 -0.04 0.00 -0.04 46 1 0.00 0.00 0.01 0.00 0.05 -0.11 0.00 -0.03 0.07 47 1 0.01 -0.02 0.00 0.11 -0.08 0.04 0.01 -0.16 0.02 48 1 0.00 0.01 -0.01 0.06 0.09 -0.02 0.04 -0.20 0.03 49 1 0.00 0.02 -0.02 0.12 -0.18 0.05 -0.01 0.00 -0.03 50 1 -0.22 -0.22 -0.32 -0.01 0.00 -0.01 0.04 0.00 0.01 51 1 -0.31 -0.21 0.22 -0.01 0.00 -0.01 0.01 0.00 0.02 52 1 0.12 -0.02 -0.50 0.00 0.02 -0.01 -0.01 -0.05 0.02 53 1 0.28 0.21 0.18 -0.01 0.00 0.00 0.02 0.01 0.01 46 47 48 A A A Frequencies -- 779.2162 788.8999 804.6429 Red. masses -- 2.4659 1.7084 1.9634 Frc consts -- 0.8821 0.6264 0.7490 IR Inten -- 10.7917 26.4740 8.5916 Dip. str. -- 55.2506 133.8765 42.5969 Rot. str. -- 14.2624 -48.4465 14.1896 E-M angle -- 32.5092 116.0187 65.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.04 -0.01 0.00 0.00 0.04 -0.05 -0.03 2 6 -0.07 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.07 0.05 3 6 -0.01 0.00 -0.09 -0.02 0.01 0.00 0.01 -0.02 0.03 4 6 -0.03 0.05 -0.01 0.00 -0.01 0.00 -0.04 0.10 -0.03 5 6 0.04 -0.05 0.00 0.00 0.01 0.00 0.01 -0.08 0.04 6 6 0.16 -0.02 0.02 0.01 -0.01 0.01 0.05 0.03 0.00 7 6 0.04 0.04 0.05 0.01 0.01 0.01 -0.04 -0.05 -0.06 8 1 0.00 0.13 -0.03 -0.03 0.10 0.03 0.04 -0.06 0.03 9 6 -0.02 0.03 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.04 10 6 0.04 -0.03 0.11 0.11 0.02 0.00 -0.01 0.04 -0.07 11 6 -0.10 0.07 -0.03 -0.01 0.02 0.01 -0.02 -0.08 0.00 12 6 -0.12 -0.03 0.00 -0.01 -0.04 -0.04 0.07 0.00 0.00 13 8 0.05 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 0.03 14 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 15 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 16 6 0.07 0.06 -0.04 0.09 0.06 0.10 0.04 -0.02 0.10 17 6 0.02 0.02 -0.03 -0.05 0.02 0.04 -0.03 0.01 0.00 18 6 0.02 0.01 -0.02 -0.04 -0.08 0.01 -0.01 0.00 -0.02 19 6 -0.01 0.00 -0.01 -0.01 -0.09 -0.02 0.04 -0.01 0.04 20 1 0.09 -0.04 0.08 0.06 -0.02 -0.01 -0.11 0.06 -0.02 21 6 0.00 -0.03 0.01 -0.02 0.04 -0.01 0.00 0.03 -0.01 22 16 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 23 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 25 16 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 26 1 -0.02 0.13 0.14 -0.01 -0.02 0.00 0.10 0.32 -0.07 27 1 -0.27 -0.12 0.04 0.01 0.00 0.02 -0.34 -0.11 -0.15 28 1 -0.10 0.05 -0.13 0.00 -0.04 -0.03 -0.11 0.12 -0.11 29 1 0.07 0.09 0.00 0.02 0.01 0.00 -0.06 0.16 -0.06 30 1 -0.17 0.08 0.34 -0.01 0.00 0.01 -0.13 0.10 0.35 31 1 -0.09 0.15 -0.31 0.03 0.03 0.00 -0.26 0.00 -0.27 32 1 0.16 0.04 0.00 0.00 0.01 0.01 0.09 0.04 -0.09 33 1 0.04 -0.02 -0.02 -0.04 0.01 -0.01 0.02 0.05 0.09 34 1 -0.16 0.15 0.05 -0.02 0.04 0.00 0.01 -0.18 -0.02 35 1 -0.03 0.03 -0.02 -0.01 0.00 0.00 0.12 -0.08 0.04 36 1 0.04 -0.07 0.02 0.01 -0.02 0.00 -0.05 0.13 -0.01 37 1 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.04 0.03 0.03 38 1 0.02 0.04 -0.08 0.01 0.01 -0.03 -0.05 -0.05 0.16 39 1 -0.04 -0.05 0.05 -0.01 -0.02 0.02 0.08 0.09 -0.08 40 1 -0.02 -0.02 -0.03 0.00 0.00 -0.01 0.02 0.03 0.08 41 1 0.14 -0.22 0.08 -0.17 0.13 -0.17 -0.03 0.04 0.02 42 1 -0.23 0.04 0.07 0.20 0.06 0.01 -0.03 -0.05 -0.07 43 1 0.00 -0.11 -0.09 -0.11 0.34 0.21 -0.03 -0.05 -0.06 44 1 0.01 -0.02 0.10 0.23 0.01 -0.38 -0.01 -0.01 0.05 45 1 -0.03 0.00 -0.01 0.38 0.08 0.23 0.00 -0.01 0.07 46 1 0.03 -0.01 -0.06 -0.20 0.31 -0.25 0.00 -0.01 0.08 47 1 0.13 -0.06 0.03 0.00 0.04 -0.01 -0.06 0.01 -0.02 48 1 0.04 0.20 -0.06 -0.01 0.11 -0.02 -0.03 -0.12 0.02 49 1 0.13 -0.17 0.05 0.02 -0.01 0.00 -0.08 0.13 -0.05 50 1 0.01 0.00 -0.01 0.06 -0.01 -0.01 0.06 0.00 0.00 51 1 -0.02 -0.02 0.00 -0.02 -0.03 0.03 -0.01 -0.02 0.03 52 1 0.00 0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.05 0.01 53 1 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.02 0.00 0.02 49 50 51 A A A Frequencies -- 825.4267 852.7083 872.5876 Red. masses -- 1.9781 2.4276 2.7286 Frc consts -- 0.7941 1.0400 1.2241 IR Inten -- 8.1737 7.3837 11.6189 Dip. str. -- 39.5047 34.5446 53.1208 Rot. str. -- 39.1334 5.2566 9.8213 E-M angle -- 54.5298 82.4035 78.0646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.08 0.04 -0.09 -0.03 -0.02 -0.01 2 6 0.02 -0.04 0.00 -0.03 -0.09 0.00 0.04 0.02 0.00 3 6 0.01 0.00 0.04 0.00 -0.02 0.03 0.04 -0.01 -0.02 4 6 0.03 -0.02 0.04 -0.09 0.01 0.01 0.04 0.02 -0.10 5 6 -0.02 0.03 -0.02 0.01 0.03 0.00 -0.04 0.00 0.10 6 6 0.00 -0.02 0.02 0.18 0.02 0.13 0.02 0.02 -0.03 7 6 0.00 -0.01 -0.01 -0.04 -0.04 -0.03 0.01 -0.02 -0.01 8 1 0.03 -0.06 0.02 0.02 0.18 0.13 0.02 0.16 0.04 9 6 0.00 -0.01 -0.02 0.02 -0.03 0.00 -0.01 -0.08 -0.02 10 6 -0.06 0.00 -0.05 0.04 0.04 -0.04 -0.07 0.07 0.03 11 6 -0.03 0.02 -0.02 -0.09 0.05 -0.01 0.03 -0.01 0.01 12 6 -0.06 -0.03 0.01 0.03 0.07 0.00 -0.06 0.08 0.08 13 8 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.02 14 6 -0.02 0.02 0.00 -0.03 0.01 -0.01 -0.02 0.02 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.00 16 6 0.15 0.01 0.13 -0.04 -0.03 0.02 0.01 0.09 0.02 17 6 -0.01 0.05 -0.05 -0.04 -0.02 0.01 0.11 0.00 0.06 18 6 0.00 0.03 -0.05 -0.01 0.00 0.01 0.03 -0.07 -0.11 19 6 0.04 -0.04 0.08 0.03 0.03 0.00 -0.12 0.04 -0.06 20 1 -0.21 0.01 0.01 0.05 0.02 -0.05 -0.03 0.06 0.00 21 6 -0.01 0.03 -0.01 0.03 -0.08 0.03 0.00 -0.07 0.06 22 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 23 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.02 0.07 -0.03 24 6 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.07 -0.02 -0.01 25 16 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 26 1 -0.05 -0.17 -0.06 -0.15 -0.33 -0.10 -0.05 -0.08 -0.11 27 1 0.22 0.08 0.03 0.29 0.09 -0.01 0.01 -0.02 -0.02 28 1 0.04 -0.04 0.02 -0.16 -0.06 -0.22 -0.01 0.25 0.12 29 1 0.07 -0.01 0.05 0.04 0.23 -0.06 -0.21 -0.21 -0.07 30 1 0.01 -0.11 -0.20 -0.17 -0.26 -0.12 0.03 -0.07 -0.04 31 1 0.12 -0.03 0.16 0.15 0.02 0.14 0.01 -0.07 0.22 32 1 0.00 -0.07 0.04 0.20 0.07 0.07 0.04 0.02 -0.07 33 1 0.02 0.05 0.07 -0.03 0.00 0.00 -0.02 -0.08 -0.02 34 1 0.01 -0.14 -0.01 0.06 -0.03 -0.01 -0.01 -0.05 -0.03 35 1 -0.01 0.00 0.01 0.09 -0.07 0.06 0.02 -0.01 0.01 36 1 -0.02 0.02 0.00 -0.08 0.13 0.01 -0.03 0.06 0.00 37 1 -0.02 0.03 0.00 0.01 0.06 0.04 -0.01 0.04 0.01 38 1 0.00 0.00 0.01 -0.03 -0.03 0.12 -0.02 0.01 0.03 39 1 0.01 0.01 -0.01 0.11 0.09 -0.11 0.02 0.02 -0.02 40 1 0.00 0.00 0.00 0.06 0.05 0.02 -0.02 -0.01 0.04 41 1 0.18 -0.29 0.16 -0.12 0.15 -0.07 0.12 0.05 0.10 42 1 -0.41 -0.06 -0.06 0.14 -0.03 -0.05 0.14 0.05 0.12 43 1 -0.14 -0.24 -0.24 0.05 0.04 0.05 0.10 0.02 -0.05 44 1 0.01 -0.03 0.24 -0.03 0.01 -0.03 0.01 -0.06 -0.20 45 1 0.04 -0.01 0.16 -0.01 -0.02 -0.13 -0.04 0.05 -0.10 46 1 0.04 0.03 0.00 0.04 -0.07 0.10 -0.24 0.07 0.03 47 1 0.09 -0.06 0.00 0.00 -0.09 0.02 0.05 -0.27 0.05 48 1 0.00 0.15 -0.08 0.03 -0.13 0.03 0.00 0.03 -0.07 49 1 0.06 -0.01 -0.03 -0.01 -0.03 0.00 0.02 0.00 -0.07 50 1 0.16 0.00 -0.01 -0.03 0.00 0.01 0.25 -0.02 -0.15 51 1 -0.05 -0.08 0.07 0.02 0.02 -0.01 -0.06 -0.14 0.14 52 1 -0.02 -0.10 -0.01 0.00 0.00 0.01 -0.03 -0.25 -0.11 53 1 0.04 -0.01 0.05 0.00 0.01 -0.01 0.15 0.04 0.12 52 53 54 A A A Frequencies -- 877.5175 887.5215 910.5487 Red. masses -- 1.7109 2.7301 2.2266 Frc consts -- 0.7762 1.2670 1.0877 IR Inten -- 8.2493 4.1347 9.2545 Dip. str. -- 37.5031 18.5854 40.5467 Rot. str. -- -15.6228 -41.2318 -23.5647 E-M angle -- 100.5972 175.1557 136.1125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.09 -0.02 -0.01 0.02 -0.03 0.00 2 6 0.02 0.00 0.00 0.05 -0.02 -0.05 0.03 0.07 0.01 3 6 0.01 0.00 0.01 -0.02 0.03 0.00 0.01 -0.08 -0.04 4 6 0.01 0.01 -0.04 0.00 0.07 -0.13 0.07 -0.02 0.00 5 6 -0.02 0.00 0.04 -0.05 -0.03 0.20 -0.03 0.03 0.04 6 6 0.01 0.00 -0.01 0.07 -0.03 -0.11 -0.04 0.02 -0.04 7 6 0.01 -0.01 -0.01 0.08 -0.01 0.02 -0.03 0.02 -0.01 8 1 0.01 0.04 0.02 -0.11 -0.13 -0.12 -0.02 0.57 0.22 9 6 -0.01 -0.02 -0.02 -0.03 0.04 0.03 0.01 -0.05 0.00 10 6 -0.02 0.02 0.00 0.02 -0.05 -0.03 0.01 0.10 0.02 11 6 0.01 0.00 0.01 -0.01 0.02 0.05 -0.01 -0.03 -0.02 12 6 -0.02 0.01 0.02 0.05 -0.05 -0.04 -0.10 0.06 0.00 13 8 0.01 0.00 0.01 0.00 -0.02 0.05 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 -0.02 0.07 -0.01 0.01 -0.04 0.01 15 6 0.00 -0.01 0.00 0.01 -0.02 0.04 -0.01 0.00 0.00 16 6 0.03 0.03 0.04 -0.01 -0.05 -0.02 0.05 -0.03 0.00 17 6 0.04 0.01 0.02 -0.06 0.00 -0.04 -0.12 -0.03 -0.07 18 6 0.01 -0.02 -0.05 -0.02 0.05 0.07 0.00 0.04 0.09 19 6 -0.04 0.00 -0.01 0.06 -0.03 0.01 0.12 0.01 -0.02 20 1 -0.07 0.03 0.02 0.02 -0.04 -0.02 -0.02 0.05 0.00 21 6 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.01 -0.07 0.02 22 16 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.05 -0.13 0.04 0.01 0.01 0.00 -0.01 0.00 0.01 24 6 0.14 0.03 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 25 16 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 26 1 -0.02 -0.04 -0.06 -0.15 -0.26 -0.13 0.03 0.09 -0.11 27 1 0.02 0.00 -0.01 0.09 -0.01 -0.09 -0.11 -0.04 0.05 28 1 -0.01 0.09 0.04 -0.11 0.35 0.06 0.04 0.10 0.11 29 1 -0.07 -0.08 -0.02 -0.12 -0.26 -0.01 0.00 -0.17 0.05 30 1 0.00 -0.04 -0.02 -0.07 -0.16 0.08 0.10 0.05 -0.06 31 1 0.01 -0.03 0.09 0.10 0.02 0.29 -0.02 -0.06 0.13 32 1 0.02 0.01 -0.03 0.12 0.04 -0.25 -0.02 -0.05 -0.05 33 1 0.00 0.01 0.04 -0.07 0.01 -0.04 -0.07 -0.01 -0.02 34 1 -0.02 -0.07 -0.01 0.02 0.07 0.01 -0.03 0.04 0.00 35 1 0.00 0.00 0.01 -0.12 0.09 -0.04 0.07 -0.05 0.02 36 1 -0.02 0.02 0.00 0.02 -0.08 0.01 -0.01 0.05 -0.01 37 1 -0.01 0.03 0.00 -0.12 0.09 -0.05 0.07 -0.05 0.03 38 1 -0.01 0.01 0.01 0.03 0.07 -0.13 -0.02 -0.02 0.04 39 1 0.00 0.01 -0.01 -0.09 -0.04 0.06 0.01 -0.03 0.03 40 1 -0.01 -0.01 0.02 -0.12 -0.08 0.09 0.04 0.02 -0.05 41 1 0.08 -0.02 0.07 -0.07 -0.03 -0.07 -0.17 -0.03 -0.20 42 1 -0.02 0.00 0.03 -0.07 -0.03 -0.07 -0.02 -0.06 -0.15 43 1 0.00 -0.03 -0.06 -0.04 -0.01 0.03 0.00 0.04 0.09 44 1 0.01 -0.02 -0.03 0.00 0.04 0.13 0.03 0.05 0.08 45 1 0.00 0.02 0.03 0.04 -0.02 0.04 0.09 -0.05 -0.20 46 1 -0.09 0.05 -0.01 0.13 -0.03 -0.06 0.27 -0.11 -0.06 47 1 0.02 -0.08 0.01 -0.06 0.17 -0.03 0.10 -0.14 0.04 48 1 0.00 0.03 -0.03 -0.01 -0.05 0.06 0.02 0.12 -0.05 49 1 0.01 0.01 -0.03 -0.04 0.04 0.03 0.09 -0.15 0.02 50 1 -0.44 0.02 0.27 0.02 0.00 -0.01 0.01 0.00 0.03 51 1 0.08 0.23 -0.27 0.01 -0.01 0.02 -0.02 -0.01 -0.01 52 1 0.06 0.49 0.22 0.00 -0.04 -0.02 0.00 0.06 0.02 53 1 -0.30 -0.11 -0.23 0.03 0.01 0.01 -0.04 -0.03 -0.02 55 56 57 A A A Frequencies -- 917.5571 934.8375 947.0821 Red. masses -- 2.3768 1.9717 2.0687 Frc consts -- 1.1790 1.0152 1.0933 IR Inten -- 4.0216 2.7768 17.1579 Dip. str. -- 17.4851 11.8501 72.2744 Rot. str. -- 1.8701 -2.5307 38.5796 E-M angle -- 80.7422 97.4206 61.3969 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 -0.06 -0.01 -0.03 0.01 -0.02 0.04 2 6 -0.03 0.01 0.00 0.02 0.03 -0.01 0.03 0.06 0.03 3 6 -0.05 -0.07 0.00 0.03 -0.08 -0.04 0.04 -0.09 -0.05 4 6 0.01 -0.04 -0.07 -0.03 0.02 0.08 -0.03 -0.03 -0.06 5 6 0.00 0.02 0.02 0.04 0.02 0.06 -0.02 0.02 -0.05 6 6 0.01 0.02 0.03 -0.02 -0.05 -0.07 0.03 0.02 0.07 7 6 -0.04 0.02 0.01 -0.04 0.06 0.02 0.05 -0.07 -0.04 8 1 -0.04 0.40 0.21 -0.05 0.48 0.16 0.06 0.46 0.20 9 6 0.02 0.06 0.01 0.03 -0.02 0.07 -0.03 0.05 0.01 10 6 0.15 -0.01 -0.07 -0.06 0.05 -0.01 -0.09 -0.04 0.06 11 6 0.03 0.03 0.02 -0.02 -0.02 -0.02 0.02 0.07 0.04 12 6 -0.03 -0.09 0.04 0.06 -0.05 -0.05 0.07 -0.06 -0.05 13 8 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.02 14 6 0.01 -0.04 0.01 0.04 -0.04 0.03 -0.05 0.03 -0.05 15 6 0.00 0.02 -0.02 -0.01 0.03 0.00 -0.01 -0.05 0.01 16 6 -0.11 -0.13 0.01 -0.02 0.04 0.02 0.00 0.03 -0.04 17 6 0.01 0.03 0.05 0.08 -0.02 0.02 0.05 0.01 -0.03 18 6 0.05 0.04 -0.05 -0.02 -0.01 -0.04 -0.03 0.00 0.04 19 6 -0.07 -0.03 0.01 -0.02 -0.01 0.05 -0.01 -0.03 0.00 20 1 0.17 0.01 -0.06 -0.07 0.00 -0.04 -0.15 0.01 0.10 21 6 -0.04 0.07 -0.01 0.02 0.03 -0.03 0.02 0.04 -0.04 22 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.06 -0.06 -0.09 -0.12 -0.07 0.03 0.06 -0.01 27 1 -0.03 0.00 -0.01 0.05 0.00 -0.06 -0.04 -0.01 0.15 28 1 0.02 0.06 0.09 0.00 -0.14 -0.11 -0.01 0.01 0.03 29 1 -0.14 -0.14 -0.06 0.19 0.15 0.08 -0.07 -0.08 -0.05 30 1 0.02 0.00 -0.02 -0.02 -0.01 0.09 0.04 0.00 -0.13 31 1 -0.05 -0.06 0.05 0.13 0.16 0.01 0.00 -0.06 0.05 32 1 0.00 0.06 0.04 0.09 -0.09 -0.28 -0.09 0.13 0.28 33 1 -0.05 0.12 0.04 -0.12 -0.07 -0.12 0.02 0.04 0.03 34 1 -0.01 0.05 0.02 0.15 0.16 0.00 -0.14 0.03 0.05 35 1 0.07 -0.04 0.02 -0.03 0.02 -0.03 0.13 -0.12 0.08 36 1 -0.02 0.06 -0.01 0.07 -0.11 0.00 -0.12 0.21 0.02 37 1 0.08 -0.06 0.03 0.05 -0.10 0.00 -0.05 0.17 0.04 38 1 0.00 -0.02 0.03 0.01 -0.06 0.01 -0.05 0.06 0.06 39 1 0.02 -0.02 0.01 -0.04 -0.11 0.12 0.06 0.12 -0.13 40 1 0.07 0.04 -0.08 0.09 0.03 -0.15 -0.09 -0.03 0.19 41 1 0.08 0.15 0.28 0.10 -0.01 0.07 0.09 -0.15 -0.03 42 1 -0.06 -0.06 -0.04 0.02 -0.02 0.03 -0.09 0.04 0.06 43 1 0.08 -0.22 -0.18 -0.08 -0.03 -0.06 -0.09 0.05 0.04 44 1 0.00 -0.01 0.24 -0.11 -0.02 -0.04 0.01 0.01 -0.02 45 1 -0.08 0.04 0.26 -0.08 0.00 0.12 0.04 0.01 0.08 46 1 -0.07 0.10 -0.14 -0.06 0.01 0.07 -0.03 0.04 -0.06 47 1 0.09 -0.07 0.00 -0.12 0.18 -0.04 -0.11 0.24 -0.05 48 1 -0.02 0.24 -0.11 -0.01 -0.21 0.09 0.01 -0.17 0.12 49 1 0.06 0.02 -0.06 -0.09 0.08 0.03 -0.07 0.04 0.06 50 1 -0.05 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.02 51 1 0.08 0.04 0.02 0.00 0.00 -0.01 -0.03 -0.02 0.01 52 1 -0.01 -0.11 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 53 1 0.08 0.07 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 58 59 60 A A A Frequencies -- 948.8550 966.7551 972.4866 Red. masses -- 2.6750 2.1067 1.5405 Frc consts -- 1.4190 1.1601 0.8584 IR Inten -- 3.6984 1.3430 1.5767 Dip. str. -- 15.5497 5.5421 6.4680 Rot. str. -- 1.8404 -10.6576 8.2462 E-M angle -- 85.3441 132.9836 76.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.12 0.09 0.14 0.00 -0.04 -0.05 0.00 2 6 0.06 0.05 -0.02 -0.01 -0.06 0.05 0.01 0.02 -0.01 3 6 0.00 0.00 -0.02 0.01 -0.03 0.05 -0.01 0.01 -0.01 4 6 -0.01 0.09 0.08 -0.02 0.06 -0.05 -0.01 -0.03 0.01 5 6 -0.05 -0.04 -0.06 -0.06 -0.09 -0.02 0.01 0.04 0.01 6 6 -0.03 -0.09 -0.04 0.02 -0.07 -0.04 0.00 0.03 0.02 7 6 0.12 -0.05 -0.06 -0.04 0.08 -0.01 0.02 0.06 -0.09 8 1 -0.07 0.20 0.02 0.20 0.14 0.22 -0.05 -0.12 -0.09 9 6 -0.03 -0.05 -0.03 -0.02 0.02 -0.10 0.00 0.01 0.02 10 6 0.11 0.09 0.00 0.00 -0.02 0.09 -0.01 -0.02 -0.02 11 6 -0.08 -0.07 -0.06 -0.01 0.00 0.00 0.02 0.01 0.00 12 6 -0.03 -0.05 0.01 0.01 -0.03 0.01 0.00 0.02 0.01 13 8 0.02 0.02 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.02 0.08 -0.06 0.05 -0.03 0.01 0.08 -0.02 -0.08 15 6 0.00 -0.06 0.08 -0.04 0.04 0.01 -0.08 0.00 0.07 16 6 -0.05 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.02 0.00 17 6 -0.01 -0.04 0.04 0.00 0.00 -0.01 0.00 0.02 -0.01 18 6 0.02 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 0.01 19 6 0.00 0.02 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.01 20 1 0.19 0.09 -0.02 -0.03 0.08 0.16 -0.02 -0.03 -0.02 21 6 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 24 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.07 0.12 0.06 -0.03 0.00 -0.04 -0.03 -0.03 27 1 0.11 0.06 0.20 0.22 0.15 0.01 -0.07 -0.06 0.02 28 1 -0.03 -0.01 -0.11 -0.05 0.12 -0.02 0.01 -0.06 0.00 29 1 0.17 0.18 0.09 -0.06 -0.02 -0.02 -0.01 0.02 -0.02 30 1 -0.04 -0.08 -0.11 -0.23 -0.23 -0.01 0.07 0.06 -0.02 31 1 0.11 0.03 0.01 -0.07 -0.08 -0.04 0.06 0.03 0.06 32 1 -0.08 -0.18 0.11 0.05 -0.12 -0.08 -0.01 0.07 0.05 33 1 -0.07 0.00 0.01 0.17 0.13 0.19 -0.02 -0.02 -0.03 34 1 -0.09 0.01 -0.01 -0.26 -0.24 0.03 0.05 0.03 0.00 35 1 -0.01 -0.09 0.07 -0.02 -0.09 0.05 0.11 -0.38 0.21 36 1 -0.03 -0.01 0.08 0.08 -0.19 0.09 0.06 -0.22 0.24 37 1 -0.24 0.28 -0.03 -0.09 0.04 -0.01 -0.35 0.39 0.00 38 1 -0.01 0.10 -0.09 -0.01 -0.16 0.11 -0.06 -0.23 0.24 39 1 -0.09 0.03 0.00 -0.01 -0.18 0.19 -0.01 -0.18 0.22 40 1 -0.21 -0.13 0.25 0.18 0.07 -0.24 0.16 0.05 -0.16 41 1 -0.07 0.21 0.06 -0.02 -0.04 -0.07 0.02 -0.03 0.01 42 1 0.17 -0.08 -0.05 0.02 0.05 0.04 -0.05 0.01 0.00 43 1 0.10 -0.11 -0.09 0.04 0.04 0.05 -0.02 0.01 0.01 44 1 -0.14 -0.02 0.05 0.01 0.01 -0.03 0.05 0.01 0.02 45 1 -0.16 -0.01 0.04 -0.02 0.00 -0.03 0.06 0.01 0.00 46 1 0.05 -0.06 0.05 0.01 -0.01 -0.03 -0.03 0.04 -0.04 47 1 0.03 -0.02 0.00 -0.02 0.06 -0.01 0.01 -0.08 0.01 48 1 -0.01 0.09 -0.04 0.00 -0.01 0.02 0.00 -0.01 -0.03 49 1 0.02 -0.03 0.00 -0.02 0.01 0.02 0.00 0.04 -0.04 50 1 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.04 0.01 0.04 51 1 0.04 0.02 0.00 -0.03 -0.03 0.01 0.06 0.04 -0.01 52 1 0.00 -0.04 -0.01 0.00 0.03 -0.01 0.00 -0.05 -0.03 53 1 0.03 0.03 0.01 -0.02 -0.03 0.01 0.04 0.05 -0.01 61 62 63 A A A Frequencies -- 974.4652 978.6559 980.5476 Red. masses -- 1.5764 1.7738 2.0656 Frc consts -- 0.8820 1.0009 1.1701 IR Inten -- 2.9626 1.2041 3.0811 Dip. str. -- 12.1286 4.9085 12.5355 Rot. str. -- -1.8410 -9.3991 -10.1059 E-M angle -- 103.7394 137.6872 116.9424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.02 -0.06 -0.06 -0.05 -0.05 -0.08 2 6 -0.01 -0.01 -0.02 0.02 0.02 0.04 0.04 0.02 0.05 3 6 0.00 0.00 -0.02 0.01 0.01 0.03 0.03 0.00 0.04 4 6 -0.02 0.02 -0.01 0.02 -0.06 0.03 -0.03 -0.03 0.08 5 6 0.02 -0.02 -0.02 0.00 0.06 0.05 0.04 0.06 0.05 6 6 0.00 -0.02 0.02 0.01 0.05 -0.01 -0.02 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 0.00 8 1 -0.06 0.03 -0.04 0.09 -0.14 0.01 0.13 -0.07 0.07 9 6 0.02 -0.03 0.04 -0.04 0.03 -0.06 -0.05 -0.02 -0.08 10 6 -0.04 0.02 -0.02 0.06 -0.02 0.02 -0.01 0.03 0.09 11 6 0.02 0.00 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.02 12 6 0.02 -0.02 0.05 -0.01 -0.04 -0.03 0.02 -0.06 0.06 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 15 6 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.01 16 6 0.00 -0.04 -0.03 -0.04 0.03 0.01 0.01 -0.01 -0.07 17 6 -0.02 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 -0.01 18 6 0.01 0.04 0.02 0.00 -0.02 -0.05 -0.01 0.05 0.04 19 6 -0.01 -0.04 -0.06 0.01 0.04 0.05 -0.02 -0.04 -0.10 20 1 -0.01 0.00 -0.04 0.09 0.04 0.05 -0.02 0.13 0.16 21 6 0.01 0.04 0.04 -0.03 -0.01 -0.05 0.00 0.06 0.04 22 16 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 23 6 -0.06 0.09 -0.01 -0.05 0.07 -0.04 0.02 -0.02 0.01 24 6 0.08 -0.07 0.01 0.06 -0.06 0.03 -0.03 0.02 -0.01 25 16 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 26 1 -0.01 -0.04 0.11 -0.02 0.03 -0.21 -0.07 -0.05 -0.24 27 1 0.06 0.02 0.01 -0.12 -0.07 -0.05 -0.06 -0.06 -0.11 28 1 0.01 -0.02 -0.01 0.00 -0.06 0.00 0.02 -0.20 -0.08 29 1 -0.05 0.06 -0.04 0.12 -0.07 0.07 0.17 0.14 0.06 30 1 -0.04 0.00 0.04 0.11 0.05 -0.07 0.06 0.04 0.02 31 1 0.02 0.05 -0.08 0.01 -0.03 0.15 0.11 0.11 0.06 32 1 -0.02 0.00 0.04 0.03 0.06 -0.07 0.04 0.05 -0.16 33 1 -0.04 -0.09 -0.09 0.06 0.11 0.12 0.08 0.08 0.15 34 1 0.13 0.09 -0.02 -0.18 -0.14 0.02 -0.24 -0.21 0.02 35 1 0.01 -0.02 0.01 0.00 -0.04 0.02 -0.07 0.10 -0.05 36 1 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.02 -0.04 37 1 -0.02 0.03 0.00 -0.04 0.04 0.00 0.01 -0.04 -0.03 38 1 0.00 0.00 -0.01 -0.03 -0.04 0.08 -0.02 0.04 0.03 39 1 -0.01 -0.01 0.02 0.04 0.01 -0.01 0.05 0.10 -0.11 40 1 0.00 -0.01 -0.01 0.03 0.02 0.00 -0.04 -0.01 0.11 41 1 -0.05 0.02 -0.04 -0.03 0.11 0.04 -0.03 -0.05 -0.10 42 1 0.04 -0.03 -0.04 0.12 0.00 0.02 0.03 -0.01 -0.01 43 1 0.09 -0.07 -0.02 0.02 -0.01 -0.04 0.11 -0.05 0.02 44 1 0.03 0.03 0.13 -0.11 -0.03 -0.07 0.00 0.04 0.13 45 1 0.03 0.03 0.11 -0.13 -0.02 -0.03 0.03 0.03 0.10 46 1 -0.01 0.08 -0.19 0.04 -0.10 0.17 0.01 0.09 -0.29 47 1 0.02 -0.26 0.01 0.01 0.24 -0.01 0.04 -0.26 0.01 48 1 -0.04 -0.04 -0.11 0.02 0.14 0.07 -0.04 0.01 -0.13 49 1 -0.06 0.25 -0.16 0.07 -0.24 0.14 -0.05 0.25 -0.17 50 1 0.28 -0.04 -0.19 0.18 -0.04 -0.23 -0.07 0.01 0.07 51 1 -0.33 -0.22 0.04 -0.26 -0.17 0.02 0.10 0.06 0.01 52 1 0.02 0.31 0.16 0.01 0.21 0.17 0.00 -0.08 -0.10 53 1 -0.28 -0.31 0.03 -0.21 -0.25 0.06 0.09 0.10 -0.01 64 65 66 A A A Frequencies -- 991.1855 1002.3460 1017.2275 Red. masses -- 2.1660 2.4024 1.5246 Frc consts -- 1.2538 1.4221 0.9295 IR Inten -- 1.7241 6.9471 18.1684 Dip. str. -- 6.9391 27.6499 71.2535 Rot. str. -- 5.9987 11.0934 -12.5060 E-M angle -- 44.3973 79.8443 96.3861 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 0.03 -0.06 0.03 2 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 0.03 -0.01 3 6 0.00 0.00 0.00 0.04 0.05 -0.02 0.00 0.02 0.01 4 6 0.00 0.00 0.00 0.00 -0.03 -0.06 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.04 -0.02 6 6 0.00 0.00 0.00 0.03 0.02 0.05 0.04 -0.03 -0.01 7 6 0.00 0.00 0.00 -0.04 0.01 0.01 -0.04 0.03 0.01 8 1 0.01 -0.01 0.00 0.03 -0.22 -0.14 -0.02 -0.20 -0.10 9 6 0.00 0.01 0.00 0.00 -0.08 0.03 -0.01 0.01 -0.01 10 6 0.01 0.00 0.00 -0.05 0.10 0.03 0.01 -0.02 0.01 11 6 0.00 0.00 0.00 0.01 0.07 0.03 -0.09 0.01 -0.02 12 6 0.00 0.00 -0.01 0.01 -0.15 -0.01 0.02 0.00 0.01 13 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.07 -0.02 15 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.03 0.06 0.03 16 6 -0.01 -0.01 -0.01 0.00 0.15 0.03 0.00 -0.01 -0.01 17 6 0.00 0.01 0.01 0.00 -0.13 0.02 0.01 0.01 0.01 18 6 0.01 -0.01 -0.01 -0.02 0.06 -0.03 -0.01 0.01 0.00 19 6 -0.01 0.01 0.02 0.08 -0.01 -0.01 -0.01 -0.01 -0.01 20 1 0.02 0.00 0.00 0.08 0.07 -0.03 0.01 0.00 0.02 21 6 0.00 -0.01 -0.01 -0.04 0.06 -0.02 0.04 0.01 0.01 22 16 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 6 0.03 0.03 0.22 0.01 -0.02 0.01 0.00 0.00 0.00 24 6 0.00 0.00 -0.23 -0.02 0.02 -0.01 0.00 0.00 0.00 25 16 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.02 0.02 0.07 0.04 0.10 -0.15 27 1 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.12 -0.05 0.21 28 1 0.00 0.00 0.00 0.00 0.07 0.08 -0.09 0.09 -0.06 29 1 0.01 -0.01 0.01 -0.07 -0.16 -0.02 0.10 -0.07 0.08 30 1 0.01 0.00 -0.01 0.01 0.01 -0.01 0.07 -0.03 -0.20 31 1 0.00 -0.01 0.02 -0.06 -0.05 -0.03 0.04 -0.07 0.18 32 1 0.00 0.00 -0.01 -0.02 0.10 0.11 0.08 -0.16 -0.02 33 1 0.00 0.01 0.01 -0.05 -0.14 -0.09 0.01 0.02 0.02 34 1 -0.02 -0.01 0.00 0.08 0.09 -0.02 -0.03 -0.01 0.00 35 1 0.00 0.00 0.00 0.07 -0.06 0.03 0.26 -0.14 0.07 36 1 0.00 0.00 0.00 -0.03 0.05 0.01 -0.17 0.36 -0.06 37 1 0.00 0.00 0.00 0.04 -0.01 0.03 0.21 -0.05 0.12 38 1 0.00 0.00 0.00 -0.02 -0.10 0.10 0.11 0.02 -0.25 39 1 0.00 0.00 0.00 0.05 -0.04 0.04 -0.19 -0.21 0.24 40 1 0.00 0.00 0.00 0.12 0.07 -0.14 -0.01 -0.04 -0.19 41 1 0.00 0.04 0.03 -0.15 0.09 -0.18 0.01 0.01 0.01 42 1 0.02 0.02 0.02 0.29 -0.15 -0.10 0.00 0.01 0.02 43 1 0.01 0.01 0.00 0.11 -0.14 -0.10 0.00 0.00 0.00 44 1 0.01 -0.01 -0.02 -0.36 0.01 0.07 0.01 0.01 0.01 45 1 -0.03 0.00 -0.01 -0.22 -0.03 0.16 0.02 0.01 0.03 46 1 -0.02 -0.01 0.05 0.25 -0.10 -0.11 -0.04 0.03 -0.04 47 1 -0.01 0.06 0.00 0.05 0.01 -0.01 -0.05 -0.05 -0.01 48 1 0.01 0.01 0.03 -0.02 0.17 -0.06 0.00 -0.18 0.01 49 1 0.01 -0.05 0.04 0.03 0.00 -0.02 -0.07 0.15 -0.05 50 1 0.39 0.07 0.44 -0.04 0.02 0.09 0.00 0.00 0.00 51 1 -0.05 -0.06 0.25 0.07 0.05 -0.02 0.00 0.00 0.00 52 1 0.05 0.34 -0.52 0.00 -0.04 -0.08 0.00 0.00 0.00 53 1 -0.11 -0.09 -0.22 0.06 0.08 -0.03 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1026.6400 1037.3334 1057.2484 Red. masses -- 1.8625 2.6363 2.1159 Frc consts -- 1.1566 1.6714 1.3935 IR Inten -- 21.2490 4.3418 34.7819 Dip. str. -- 82.5709 16.6978 131.2453 Rot. str. -- -65.0190 -32.9317 57.6228 E-M angle -- 127.8799 173.2588 69.3100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.07 -0.01 -0.01 0.01 -0.03 -0.05 0.06 2 6 -0.02 -0.02 0.01 0.02 -0.01 0.00 0.15 0.06 -0.02 3 6 -0.01 -0.02 0.04 0.02 0.07 0.01 0.07 0.01 -0.02 4 6 -0.04 0.07 -0.04 -0.01 0.00 -0.02 -0.07 0.05 -0.03 5 6 0.11 0.03 0.00 0.01 0.00 -0.02 0.00 0.00 -0.04 6 6 -0.07 -0.08 0.04 0.00 -0.01 0.02 0.01 -0.09 0.02 7 6 0.02 -0.02 0.01 -0.02 0.00 0.01 -0.03 0.03 0.00 8 1 0.04 0.02 0.09 0.00 -0.25 -0.14 -0.06 -0.06 -0.12 9 6 0.03 -0.01 -0.03 -0.01 -0.14 -0.03 -0.10 0.03 0.02 10 6 -0.01 0.02 0.02 0.06 0.22 0.10 -0.01 -0.05 -0.04 11 6 0.10 -0.02 0.03 0.02 0.02 0.02 0.08 -0.01 0.03 12 6 -0.02 -0.01 0.00 -0.04 0.03 -0.06 0.02 0.00 0.02 13 8 -0.02 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 14 6 -0.04 -0.02 -0.06 0.00 0.00 0.01 -0.02 -0.02 0.05 15 6 0.05 0.04 0.04 -0.02 0.00 -0.02 -0.06 0.00 -0.04 16 6 0.01 0.01 0.00 -0.08 -0.09 -0.01 0.04 -0.02 -0.01 17 6 -0.02 -0.01 -0.02 0.05 0.01 -0.07 -0.05 0.01 0.00 18 6 0.02 -0.01 0.00 0.04 0.03 0.06 0.05 -0.01 0.00 19 6 0.01 0.02 0.01 -0.07 -0.06 0.03 -0.03 0.03 0.01 20 1 -0.05 0.04 0.05 0.00 0.14 0.07 -0.01 0.03 0.01 21 6 -0.04 -0.01 -0.02 0.03 -0.04 -0.07 -0.05 0.00 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.07 -0.09 -0.02 -0.01 -0.02 0.00 -0.05 -0.05 -0.16 27 1 0.05 0.00 -0.17 0.01 0.00 0.04 0.00 -0.01 0.28 28 1 0.09 -0.03 0.06 0.01 0.00 0.01 0.00 -0.05 -0.04 29 1 -0.20 0.13 -0.12 -0.06 0.00 -0.04 -0.19 0.22 -0.15 30 1 0.03 0.10 0.14 -0.02 0.00 0.01 -0.05 -0.07 -0.06 31 1 0.18 0.24 -0.14 0.05 0.05 -0.03 0.29 0.23 -0.01 32 1 -0.10 0.02 0.04 -0.02 0.01 0.05 0.02 -0.13 0.02 33 1 0.05 0.05 0.06 -0.05 -0.11 -0.01 -0.14 0.03 -0.01 34 1 0.03 -0.12 -0.01 -0.05 0.00 -0.03 -0.10 0.04 0.02 35 1 0.22 -0.20 0.11 -0.02 0.03 -0.02 -0.04 0.15 -0.08 36 1 -0.15 0.25 0.03 0.01 -0.01 -0.01 0.00 0.06 -0.10 37 1 0.02 0.14 0.08 0.02 -0.04 0.00 0.16 -0.20 0.01 38 1 0.13 0.10 -0.35 -0.03 -0.06 0.10 -0.10 -0.15 0.29 39 1 -0.22 -0.17 0.20 0.06 0.01 -0.02 0.15 0.03 -0.05 40 1 -0.11 -0.10 -0.09 0.07 0.04 -0.04 0.16 0.11 -0.08 41 1 -0.02 -0.01 -0.03 0.19 -0.04 0.21 -0.07 0.01 -0.05 42 1 0.00 0.01 -0.01 -0.23 -0.12 -0.15 0.02 0.03 0.00 43 1 0.03 0.01 0.02 -0.21 -0.01 -0.03 0.15 0.00 0.04 44 1 0.01 -0.01 -0.02 0.23 0.03 0.14 0.10 -0.01 0.02 45 1 -0.03 -0.01 -0.06 0.19 0.02 0.09 -0.04 0.01 -0.04 46 1 0.02 -0.04 0.06 -0.09 0.13 -0.17 -0.08 -0.02 0.12 47 1 0.04 0.10 0.01 -0.12 0.35 -0.05 0.08 0.05 0.02 48 1 0.00 0.18 0.00 0.04 -0.21 0.20 0.00 0.23 -0.02 49 1 0.07 -0.17 0.07 -0.03 -0.17 0.17 0.08 -0.15 0.05 50 1 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 0.01 51 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.01 53 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.01 0.00 70 71 72 A A A Frequencies -- 1069.3358 1076.6345 1098.2542 Red. masses -- 2.3450 2.1156 2.1476 Frc consts -- 1.5799 1.4448 1.5262 IR Inten -- 8.3956 26.4424 6.7625 Dip. str. -- 31.3218 97.9806 24.5648 Rot. str. -- -18.0091 -18.1614 22.9405 E-M angle -- 114.6713 115.5681 73.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 0.03 0.07 0.08 -0.07 -0.02 2 6 -0.03 -0.01 0.00 0.03 -0.01 -0.02 -0.09 0.05 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.01 0.00 4 6 0.04 -0.02 0.00 -0.06 -0.08 0.07 -0.07 0.02 -0.01 5 6 0.01 0.01 0.01 -0.08 -0.08 0.00 -0.07 0.08 0.00 6 6 -0.01 0.02 0.01 0.07 0.15 -0.08 0.06 -0.08 0.02 7 6 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.02 -0.02 -0.04 8 1 -0.02 0.02 0.01 -0.05 0.01 -0.03 -0.13 -0.03 -0.02 9 6 0.03 -0.02 0.01 0.01 -0.01 0.01 0.13 -0.02 -0.01 10 6 -0.06 0.02 0.01 -0.03 0.03 0.01 -0.04 0.04 0.03 11 6 -0.06 0.03 -0.02 0.13 0.00 0.02 0.07 0.01 0.03 12 6 -0.01 -0.06 0.04 0.03 -0.01 0.00 0.03 -0.01 0.00 13 8 0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.01 14 6 0.01 0.01 -0.01 -0.03 -0.05 -0.02 0.05 0.05 0.04 15 6 0.01 0.00 0.00 0.02 0.00 0.05 0.03 -0.01 0.02 16 6 0.13 -0.03 -0.06 0.01 -0.01 -0.01 0.01 0.01 -0.02 17 6 -0.14 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.01 18 6 0.18 -0.02 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 19 6 -0.13 0.05 0.06 -0.02 0.00 0.00 0.01 -0.01 -0.01 20 1 -0.08 0.06 0.04 -0.07 0.05 0.04 -0.10 0.02 0.04 21 6 0.04 0.02 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 -0.01 22 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.02 0.07 -0.03 -0.06 0.08 0.12 0.20 -0.15 27 1 -0.01 -0.01 -0.09 0.08 0.05 0.12 -0.17 -0.06 0.20 28 1 0.02 0.02 0.04 -0.03 -0.24 -0.13 -0.08 -0.04 -0.11 29 1 0.07 -0.12 0.06 0.13 0.16 0.00 -0.14 0.22 -0.13 30 1 0.06 0.05 0.00 -0.19 -0.17 0.03 0.02 -0.09 -0.26 31 1 -0.07 -0.07 0.01 -0.22 -0.19 -0.02 0.04 -0.09 0.25 32 1 -0.02 0.01 0.04 0.16 0.32 -0.35 0.15 -0.22 -0.11 33 1 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 0.16 -0.01 0.01 34 1 0.08 0.01 -0.01 0.06 -0.01 -0.02 0.25 -0.10 -0.05 35 1 -0.01 -0.02 0.01 0.16 -0.09 0.03 -0.21 0.12 -0.05 36 1 0.01 -0.04 0.02 -0.10 0.19 -0.03 0.16 -0.28 0.02 37 1 -0.04 0.04 -0.01 0.11 -0.01 0.07 -0.13 -0.02 -0.10 38 1 0.01 0.01 -0.02 0.05 0.08 -0.15 0.04 0.07 -0.11 39 1 0.00 0.00 -0.01 -0.13 -0.03 0.07 -0.07 0.02 -0.01 40 1 -0.01 0.00 0.01 -0.11 -0.08 0.05 -0.10 -0.06 0.07 41 1 -0.25 0.11 -0.20 0.00 -0.03 -0.01 -0.02 -0.01 -0.04 42 1 0.14 0.06 -0.02 -0.02 0.01 -0.01 0.03 0.01 0.02 43 1 0.50 -0.05 0.06 0.05 0.00 0.02 0.03 -0.02 -0.01 44 1 0.31 -0.03 0.11 0.07 0.00 0.02 -0.02 0.01 0.03 45 1 -0.21 0.05 0.13 -0.02 0.02 0.03 0.00 0.00 0.04 46 1 -0.19 0.03 0.15 -0.05 0.02 0.02 -0.03 0.01 0.01 47 1 -0.13 0.23 -0.05 0.10 0.04 0.02 0.05 0.05 0.01 48 1 0.02 -0.21 0.14 0.00 0.28 -0.04 0.00 0.15 -0.01 49 1 -0.10 0.04 0.08 0.10 -0.19 0.05 0.05 -0.11 0.04 50 1 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 51 1 0.03 0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 52 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 53 1 0.04 0.05 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 73 74 75 A A A Frequencies -- 1112.2679 1115.4668 1131.1113 Red. masses -- 3.3263 2.1464 1.3083 Frc consts -- 2.4246 1.5735 0.9862 IR Inten -- 6.8748 7.3842 8.7626 Dip. str. -- 24.6579 26.4093 30.9055 Rot. str. -- -29.8600 3.6730 -0.2326 E-M angle -- 156.6018 83.9672 90.3524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 0.04 0.01 -0.03 -0.01 0.00 0.01 2 6 0.05 0.00 -0.06 -0.06 -0.02 0.08 0.02 0.01 -0.02 3 6 -0.07 -0.01 0.03 0.10 0.02 -0.04 -0.03 -0.01 0.01 4 6 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 5 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 7 6 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.00 0.02 -0.02 8 1 -0.23 0.00 -0.06 0.34 0.00 0.08 -0.06 0.01 0.00 9 6 0.07 -0.03 -0.03 -0.11 0.00 0.05 0.03 0.02 -0.02 10 6 -0.06 0.05 0.07 -0.04 -0.02 -0.02 0.00 -0.04 0.01 11 6 -0.05 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.01 0.02 0.11 -0.02 -0.01 0.05 -0.01 13 8 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 0.01 0.02 -0.02 0.00 -0.01 0.01 15 6 -0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 -0.01 0.01 16 6 0.13 -0.15 -0.17 0.05 -0.02 -0.06 -0.02 0.07 0.01 17 6 0.00 0.10 0.19 -0.01 -0.03 0.09 0.00 -0.06 0.00 18 6 -0.15 0.04 -0.11 -0.02 0.09 -0.05 0.03 0.04 0.00 19 6 0.11 -0.05 -0.02 0.01 -0.09 0.02 -0.02 -0.04 0.02 20 1 -0.20 0.16 0.19 0.10 -0.11 -0.13 -0.02 -0.08 -0.01 21 6 -0.02 -0.02 -0.04 -0.01 -0.04 -0.02 0.01 -0.01 0.00 22 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.01 -0.02 24 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 26 1 -0.05 -0.08 0.10 0.05 0.06 -0.09 -0.02 -0.02 -0.02 27 1 0.04 0.01 0.00 -0.02 -0.01 -0.08 0.01 0.01 0.04 28 1 0.02 0.07 0.05 -0.02 -0.01 -0.05 0.02 0.00 0.02 29 1 0.05 -0.13 0.05 -0.05 0.08 -0.03 -0.04 0.02 -0.03 30 1 0.00 0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.01 0.03 31 1 0.07 0.10 -0.08 -0.09 -0.10 0.04 0.05 0.05 -0.03 32 1 -0.09 0.06 0.14 0.05 -0.07 -0.10 -0.01 0.00 0.01 33 1 0.04 0.07 0.08 -0.03 -0.17 -0.13 0.05 0.06 0.04 34 1 0.17 -0.15 -0.05 -0.26 0.24 0.09 0.04 -0.07 -0.02 35 1 0.05 0.01 -0.01 -0.02 -0.04 0.03 0.01 0.01 -0.01 36 1 -0.03 0.08 -0.04 0.01 -0.06 0.05 0.00 0.01 -0.02 37 1 0.08 -0.06 0.03 -0.09 0.09 -0.02 0.03 -0.03 0.01 38 1 -0.05 -0.04 0.13 0.05 0.04 -0.14 -0.01 0.01 0.02 39 1 0.06 0.03 -0.04 -0.05 -0.04 0.05 0.00 0.02 -0.02 40 1 0.03 0.03 0.03 -0.02 -0.02 -0.05 -0.02 -0.01 0.04 41 1 -0.08 0.24 0.10 -0.11 0.14 -0.03 -0.05 0.00 -0.08 42 1 0.20 0.22 0.28 0.17 -0.13 -0.09 0.06 -0.12 -0.10 43 1 -0.08 -0.05 -0.13 -0.02 -0.16 -0.18 0.02 -0.08 -0.07 44 1 -0.14 0.01 0.05 0.08 0.04 0.27 0.03 0.02 0.12 45 1 0.13 -0.04 0.00 0.22 -0.01 0.14 0.08 0.00 0.08 46 1 -0.05 0.02 0.07 -0.22 0.15 0.02 -0.08 0.07 -0.03 47 1 0.02 0.14 -0.01 0.04 0.08 0.01 -0.02 0.02 0.00 48 1 0.02 0.08 0.05 0.02 0.07 0.04 0.01 -0.06 0.03 49 1 0.04 -0.17 0.09 0.05 -0.16 0.07 -0.01 0.00 0.02 50 1 -0.03 -0.01 -0.02 0.02 0.01 0.04 -0.22 -0.07 -0.24 51 1 0.08 0.03 0.03 -0.03 0.00 -0.05 0.39 0.10 0.31 52 1 0.02 0.04 -0.10 0.00 0.00 -0.01 0.07 0.24 -0.36 53 1 0.01 -0.02 0.07 0.02 0.04 -0.03 -0.10 -0.33 0.40 76 77 78 A A A Frequencies -- 1132.4656 1157.7790 1172.7720 Red. masses -- 1.7376 1.6801 1.4051 Frc consts -- 1.3129 1.3269 1.1386 IR Inten -- 6.0858 4.8205 0.2428 Dip. str. -- 21.4387 16.6102 0.8260 Rot. str. -- -13.4046 -1.0865 -4.3912 E-M angle -- 99.1389 93.1296 137.0830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.00 3 6 0.07 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 -0.01 -0.05 0.03 0.01 -0.04 0.04 0.00 0.00 0.00 8 1 0.14 -0.01 -0.01 -0.08 0.07 -0.01 -0.01 0.01 0.00 9 6 -0.06 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.06 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 11 6 0.01 0.01 0.01 -0.08 -0.02 -0.02 -0.01 0.00 0.00 12 6 0.02 -0.08 0.00 0.16 0.03 0.01 0.02 -0.01 0.02 13 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 16 6 0.04 -0.10 0.00 -0.05 0.02 0.02 -0.02 -0.01 0.01 17 6 0.00 0.08 -0.01 0.03 -0.02 -0.04 0.01 0.00 -0.01 18 6 -0.02 -0.07 0.01 0.00 0.02 0.04 0.00 0.00 0.01 19 6 0.02 0.07 -0.01 -0.03 -0.02 -0.04 -0.01 0.01 -0.01 20 1 -0.04 0.09 0.01 -0.09 0.13 0.11 0.07 0.03 -0.01 21 6 -0.02 0.02 0.01 -0.09 -0.02 -0.01 -0.01 0.00 0.00 22 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 6 0.02 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.04 -0.12 24 6 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 0.13 25 16 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 26 1 0.04 0.05 0.01 0.01 0.01 0.22 0.00 0.00 0.01 27 1 -0.03 -0.01 -0.07 -0.02 -0.03 -0.26 0.00 0.00 -0.02 28 1 -0.04 0.00 -0.04 -0.16 0.14 -0.13 -0.02 0.01 -0.02 29 1 0.05 -0.01 0.03 0.16 -0.12 0.13 0.03 -0.01 0.02 30 1 0.05 0.02 -0.07 0.20 0.18 -0.01 0.01 0.01 0.00 31 1 -0.11 -0.12 0.05 -0.10 -0.09 0.03 0.00 0.00 0.00 32 1 0.03 -0.02 -0.04 -0.05 -0.14 0.16 -0.01 0.00 0.03 33 1 -0.12 -0.10 -0.08 -0.06 0.04 0.03 0.01 0.00 0.00 34 1 -0.07 0.16 0.03 0.16 -0.09 -0.05 0.02 -0.02 -0.01 35 1 -0.04 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.01 -0.05 0.04 -0.02 0.02 0.00 0.00 0.01 0.00 37 1 -0.07 0.07 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.01 -0.06 -0.01 -0.07 0.06 0.00 -0.01 0.01 39 1 -0.01 -0.04 0.04 0.05 -0.04 0.03 0.01 0.00 0.00 40 1 0.03 0.01 -0.08 0.08 0.05 -0.09 0.01 0.01 -0.01 41 1 0.08 0.01 0.13 0.04 -0.17 -0.11 0.03 0.01 0.04 42 1 -0.11 0.17 0.14 -0.06 -0.03 -0.03 -0.03 -0.04 -0.05 43 1 -0.02 0.12 0.11 0.11 0.00 0.06 -0.03 0.01 0.01 44 1 -0.05 -0.03 -0.19 0.11 0.03 0.07 0.03 0.00 0.00 45 1 -0.14 0.00 -0.10 0.06 0.03 0.06 0.03 0.00 -0.04 46 1 0.12 -0.10 0.05 -0.23 0.07 0.09 -0.01 0.00 0.00 47 1 0.04 -0.07 0.01 0.20 -0.01 0.05 0.02 0.01 0.00 48 1 -0.02 0.09 -0.06 -0.01 0.36 -0.05 0.00 0.03 0.00 49 1 0.03 0.03 -0.05 0.17 -0.26 0.04 0.01 -0.02 0.01 50 1 -0.18 -0.06 -0.19 -0.06 -0.02 -0.06 0.49 0.15 0.46 51 1 0.34 0.09 0.25 -0.01 -0.01 0.02 -0.01 0.03 -0.22 52 1 0.05 0.15 -0.24 -0.01 -0.03 0.05 0.11 0.37 -0.48 53 1 -0.08 -0.27 0.33 -0.01 -0.01 -0.02 0.07 0.07 0.14 79 80 81 A A A Frequencies -- 1177.6321 1186.0508 1192.6964 Red. masses -- 1.5434 2.1113 2.1319 Frc consts -- 1.2611 1.7498 1.7868 IR Inten -- 10.7660 52.8123 14.6796 Dip. str. -- 36.4713 177.6392 49.1011 Rot. str. -- -1.5531 -37.2585 -0.9721 E-M angle -- 91.2026 102.9601 90.6663 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 0.02 -0.01 -0.02 0.02 0.00 0.00 2 6 -0.08 -0.02 0.02 -0.05 0.00 0.03 -0.01 0.00 -0.01 3 6 -0.04 0.01 -0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.01 4 6 -0.03 0.03 0.01 0.05 -0.01 -0.01 -0.05 0.02 0.02 5 6 -0.02 -0.01 0.04 0.03 -0.03 0.01 -0.02 0.01 0.01 6 6 0.02 -0.03 -0.08 -0.04 0.03 0.02 0.03 -0.02 -0.04 7 6 0.06 0.05 0.05 -0.06 0.13 -0.05 0.05 -0.09 0.05 8 1 0.07 -0.06 0.01 0.16 -0.08 0.02 -0.08 0.06 -0.01 9 6 0.03 0.00 0.01 -0.01 -0.01 0.04 0.01 0.02 0.00 10 6 -0.01 0.02 0.01 -0.05 0.01 -0.05 -0.04 -0.03 -0.04 11 6 0.04 -0.04 0.00 -0.10 0.01 -0.02 0.06 -0.02 0.00 12 6 0.02 0.02 -0.05 0.07 -0.04 0.14 -0.08 -0.03 0.21 13 8 -0.01 0.01 -0.01 0.02 0.00 0.00 0.01 0.01 -0.03 14 6 -0.03 -0.02 -0.01 0.03 -0.03 0.00 -0.03 0.02 0.00 15 6 -0.03 -0.02 -0.02 0.04 -0.07 0.03 -0.03 0.05 -0.02 16 6 0.01 -0.01 0.00 -0.01 -0.01 0.04 0.01 0.02 0.03 17 6 -0.01 0.00 0.00 0.03 0.01 -0.02 0.01 -0.01 0.02 18 6 0.02 -0.01 0.00 -0.04 0.00 0.02 -0.03 0.01 -0.01 19 6 -0.02 0.00 0.02 0.00 0.01 -0.07 0.01 0.01 -0.06 20 1 -0.02 -0.12 -0.08 0.25 0.18 -0.04 0.36 0.14 -0.06 21 6 -0.02 0.00 0.02 -0.03 0.00 -0.05 0.03 0.01 -0.08 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.05 0.06 -0.25 -0.01 -0.02 -0.29 0.03 0.04 0.08 27 1 -0.04 0.00 0.08 0.02 0.05 0.28 -0.05 -0.03 -0.08 28 1 -0.06 0.01 -0.09 0.08 0.03 0.11 -0.02 -0.07 -0.06 29 1 0.28 -0.15 0.19 -0.05 -0.07 -0.01 0.16 0.00 0.09 30 1 -0.11 -0.14 0.01 -0.19 -0.16 0.08 0.01 0.00 -0.04 31 1 0.26 0.23 0.06 0.17 0.19 -0.07 -0.03 -0.05 0.06 32 1 -0.30 0.33 0.42 -0.02 -0.06 0.02 -0.07 0.19 0.09 33 1 0.12 -0.10 -0.06 0.02 -0.10 -0.07 0.02 0.02 0.00 34 1 -0.04 0.09 0.03 0.01 0.06 0.02 0.12 -0.08 -0.03 35 1 0.09 -0.04 0.01 0.06 -0.09 0.04 -0.02 0.05 -0.02 36 1 -0.07 0.12 0.00 0.03 -0.07 0.04 -0.04 0.07 -0.02 37 1 0.07 0.02 0.06 0.01 0.00 0.01 -0.01 0.02 0.00 38 1 -0.06 -0.04 0.14 -0.01 0.20 -0.09 0.00 -0.14 0.08 39 1 0.10 0.05 -0.06 -0.06 0.14 -0.15 0.07 -0.09 0.10 40 1 0.07 0.06 0.03 -0.18 -0.10 0.26 0.14 0.09 -0.18 41 1 0.00 0.01 0.01 0.05 -0.11 -0.04 0.00 0.02 0.02 42 1 0.00 0.01 0.00 -0.06 -0.03 -0.04 0.01 -0.14 -0.14 43 1 0.01 0.00 0.00 0.07 0.03 0.06 -0.13 -0.01 -0.05 44 1 0.00 -0.01 0.00 0.09 0.02 0.01 0.14 0.02 0.04 45 1 -0.05 0.01 0.06 0.12 0.00 -0.17 0.23 -0.02 -0.31 46 1 -0.02 0.00 0.04 -0.09 0.01 0.04 0.09 -0.01 -0.13 47 1 0.04 -0.10 0.02 0.04 0.18 -0.01 -0.13 0.32 -0.07 48 1 -0.02 0.07 -0.07 0.02 0.12 0.09 0.04 -0.12 0.19 49 1 0.04 0.00 -0.04 0.04 -0.16 0.09 -0.10 -0.04 0.14 50 1 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.05 -0.02 -0.04 51 1 0.00 0.00 0.00 0.04 0.01 0.04 0.04 0.01 0.05 52 1 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.01 -0.03 0.05 53 1 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.02 -0.04 0.02 82 83 84 A A A Frequencies -- 1211.4723 1225.5007 1239.5129 Red. masses -- 1.5818 1.8792 1.3579 Frc consts -- 1.3678 1.6628 1.2292 IR Inten -- 4.6524 2.0627 1.3903 Dip. str. -- 15.3204 6.7149 4.4748 Rot. str. -- 39.5493 -9.3280 9.3464 E-M angle -- 18.7352 127.6740 37.0733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 -0.01 -0.04 0.02 0.00 0.01 2 6 -0.01 0.06 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 -0.01 0.00 -0.02 -0.01 0.01 -0.01 0.03 0.01 -0.02 4 6 0.04 0.01 -0.01 -0.02 0.03 -0.01 0.00 0.00 0.01 5 6 0.06 -0.03 -0.02 0.00 0.02 -0.01 -0.02 0.00 0.00 6 6 -0.05 0.04 0.03 -0.04 -0.05 0.00 0.01 0.01 -0.02 7 6 0.00 -0.15 0.03 0.00 0.06 0.22 -0.01 -0.01 0.00 8 1 -0.11 0.01 -0.07 -0.12 -0.02 -0.08 0.00 0.01 -0.03 9 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.02 10 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.05 -0.02 -0.03 11 6 -0.05 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.03 0.01 -0.02 -0.01 0.01 0.00 -0.04 0.07 0.07 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.05 0.00 0.00 -0.02 -0.09 0.00 0.00 0.00 15 6 0.00 0.06 -0.01 0.00 -0.05 -0.08 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.01 0.03 17 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.05 18 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.07 -0.01 20 1 -0.09 0.02 0.05 -0.09 0.02 0.06 -0.25 0.04 0.12 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.04 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.04 -0.05 -0.27 0.05 0.07 0.17 0.03 0.04 0.00 27 1 0.09 0.10 0.56 0.02 0.03 0.22 -0.04 -0.04 -0.13 28 1 0.12 -0.01 0.11 0.07 -0.06 0.03 0.01 -0.02 0.01 29 1 0.08 -0.15 0.09 0.02 -0.03 0.03 -0.02 0.05 -0.02 30 1 -0.27 -0.22 0.10 -0.02 -0.04 -0.06 -0.06 -0.06 -0.02 31 1 -0.04 0.00 -0.13 -0.08 -0.10 0.02 0.11 0.09 0.03 32 1 0.00 0.30 -0.18 0.20 -0.08 -0.47 -0.04 0.03 0.07 33 1 -0.04 0.04 0.02 -0.08 0.08 0.05 -0.17 0.06 0.03 34 1 0.07 -0.05 -0.02 0.10 -0.05 -0.03 0.08 -0.02 -0.02 35 1 -0.12 0.05 -0.01 0.16 -0.26 0.13 0.00 -0.01 0.00 36 1 0.03 -0.07 0.01 -0.10 0.08 0.19 0.00 -0.01 0.01 37 1 -0.09 0.03 -0.06 -0.08 0.28 0.08 -0.01 0.01 0.00 38 1 0.06 -0.11 -0.07 -0.07 0.10 0.12 0.01 0.01 -0.02 39 1 0.00 -0.12 0.13 0.19 0.22 -0.29 -0.01 0.00 0.01 40 1 0.09 0.04 -0.22 0.06 0.07 0.16 0.00 0.00 -0.01 41 1 0.00 -0.05 -0.05 -0.01 -0.01 -0.02 0.01 -0.14 -0.14 42 1 0.00 0.03 0.03 0.01 0.00 0.01 0.01 0.31 0.32 43 1 0.07 0.00 0.02 -0.01 -0.01 -0.02 0.39 0.00 0.09 44 1 -0.01 0.00 0.01 0.01 0.00 0.01 -0.43 -0.01 -0.08 45 1 0.00 0.00 0.03 0.02 0.00 -0.01 -0.08 -0.01 0.25 46 1 -0.07 0.02 0.05 0.00 0.01 -0.01 0.10 0.04 -0.22 47 1 0.03 -0.04 0.01 -0.01 0.01 0.00 -0.06 0.15 -0.03 48 1 -0.01 0.04 -0.02 0.00 -0.01 0.01 0.04 -0.05 0.11 49 1 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.04 -0.07 0.09 50 1 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.02 0.06 51 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 52 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.03 85 86 87 A A A Frequencies -- 1251.2893 1253.1739 1265.5337 Red. masses -- 1.2899 1.2556 1.3290 Frc consts -- 1.1899 1.1618 1.2541 IR Inten -- 0.9477 3.5649 3.3608 Dip. str. -- 3.0215 11.3487 10.5945 Rot. str. -- 6.1008 -8.2363 5.5072 E-M angle -- 60.0821 110.2411 72.8634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 -0.03 0.03 -0.02 0.01 -0.02 0.01 2 6 0.03 0.02 -0.01 -0.01 0.01 0.01 0.03 0.00 -0.01 3 6 -0.06 -0.02 0.03 0.02 0.01 -0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 5 6 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.01 0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.03 0.01 -0.02 0.02 0.03 7 6 0.05 0.00 0.01 -0.04 0.03 -0.02 -0.03 -0.02 0.00 8 1 0.04 -0.04 0.07 -0.01 -0.01 -0.04 0.00 0.02 0.02 9 6 0.03 0.02 -0.03 -0.01 0.00 0.01 -0.01 0.02 0.00 10 6 -0.05 0.03 0.00 0.01 -0.03 0.00 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 0.05 -0.01 0.01 -0.03 -0.01 -0.01 12 6 0.02 0.03 0.01 0.00 0.03 0.03 0.06 0.06 0.02 13 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 14 6 -0.02 0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.00 15 6 -0.02 0.00 -0.01 0.02 -0.02 0.01 0.01 0.00 0.00 16 6 0.01 -0.03 0.03 0.02 0.02 -0.02 0.05 0.02 -0.03 17 6 0.00 0.02 -0.03 -0.02 -0.01 0.00 -0.04 0.00 -0.01 18 6 0.00 0.00 0.01 0.02 -0.01 0.00 0.04 -0.04 0.04 19 6 0.01 -0.03 -0.01 -0.02 0.00 0.01 -0.04 -0.01 -0.01 20 1 0.36 -0.17 -0.27 -0.17 0.02 0.09 0.05 -0.04 -0.04 21 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.05 -0.06 -0.03 -0.09 -0.12 -0.26 0.05 0.08 0.18 27 1 0.08 0.07 0.21 0.11 0.11 0.33 -0.05 -0.06 -0.16 28 1 -0.03 0.02 -0.03 -0.23 0.14 -0.19 0.00 0.04 0.03 29 1 -0.02 0.02 -0.01 0.21 -0.14 0.14 0.07 -0.08 0.05 30 1 0.17 0.17 0.04 0.26 0.26 0.09 -0.20 -0.19 -0.04 31 1 -0.18 -0.15 -0.04 -0.26 -0.21 -0.08 0.19 0.16 0.02 32 1 0.07 -0.10 -0.11 -0.06 -0.09 0.18 0.04 0.06 -0.12 33 1 0.38 -0.21 -0.11 -0.14 0.07 0.03 0.09 -0.04 -0.01 34 1 -0.24 0.12 0.07 0.10 -0.08 -0.02 0.04 -0.04 -0.02 35 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.01 36 1 -0.03 0.05 -0.02 0.03 -0.05 0.01 0.01 -0.03 0.02 37 1 0.03 0.00 0.02 -0.01 -0.02 -0.02 -0.03 0.01 -0.01 38 1 -0.02 -0.05 0.07 0.00 0.07 -0.04 0.01 0.01 -0.03 39 1 0.05 -0.01 0.01 -0.04 0.04 -0.04 -0.01 0.00 0.00 40 1 0.04 0.04 -0.01 -0.05 -0.04 0.06 -0.01 -0.01 -0.01 41 1 0.04 -0.04 0.01 0.00 0.12 0.12 0.06 0.34 0.40 42 1 -0.04 0.11 0.09 0.02 -0.03 -0.04 -0.04 -0.15 -0.20 43 1 0.22 0.03 0.09 -0.13 0.00 -0.04 -0.16 0.05 0.03 44 1 -0.24 -0.01 -0.07 -0.05 -0.01 -0.04 -0.22 -0.03 -0.14 45 1 -0.09 0.01 0.18 -0.04 0.00 0.04 -0.15 0.02 0.17 46 1 0.01 0.03 -0.07 0.19 -0.01 -0.23 0.26 -0.02 -0.34 47 1 0.00 0.05 0.00 -0.01 0.05 0.00 0.06 0.03 0.01 48 1 0.01 0.02 0.02 0.01 0.01 0.03 0.01 0.06 0.04 49 1 0.01 -0.05 0.02 -0.01 -0.02 0.03 0.04 -0.08 0.02 50 1 0.05 0.01 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.02 51 1 0.07 0.03 0.05 -0.01 0.00 0.00 0.02 0.01 0.01 52 1 -0.01 -0.05 0.08 0.00 0.00 0.00 0.00 -0.01 0.02 53 1 -0.02 -0.06 0.07 0.00 0.01 -0.02 0.00 0.01 -0.02 88 89 90 A A A Frequencies -- 1278.8753 1279.7019 1285.9923 Red. masses -- 1.4505 1.4712 1.6629 Frc consts -- 1.3977 1.4195 1.6203 IR Inten -- 10.3594 7.0432 5.5484 Dip. str. -- 32.3158 21.9567 17.2123 Rot. str. -- -20.7450 -14.3293 -2.7996 E-M angle -- 105.7187 98.5056 94.2266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.02 -0.03 -0.04 0.00 0.00 -0.06 2 6 0.01 0.00 0.00 0.03 0.01 -0.01 -0.08 -0.01 0.02 3 6 0.00 0.00 -0.01 0.02 -0.01 0.02 0.01 0.01 -0.02 4 6 0.01 -0.02 0.01 -0.03 0.05 -0.04 0.03 0.00 0.02 5 6 -0.02 -0.04 -0.01 0.02 0.06 -0.01 0.01 0.02 0.04 6 6 0.01 0.04 -0.01 -0.01 -0.06 0.07 0.00 -0.02 -0.05 7 6 -0.07 -0.04 0.06 -0.02 0.04 -0.08 0.14 0.04 -0.04 8 1 -0.11 0.04 -0.06 0.08 -0.03 0.04 0.09 -0.02 0.01 9 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.03 10 6 -0.02 0.00 0.03 0.00 0.00 0.01 0.01 -0.02 0.00 11 6 0.01 0.01 0.01 0.03 -0.03 0.01 -0.06 0.01 -0.01 12 6 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.02 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 14 6 0.02 0.01 -0.02 0.01 0.00 0.03 -0.05 -0.02 0.02 15 6 0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.00 0.01 16 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 17 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 18 6 0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 20 1 0.18 0.00 -0.04 0.06 -0.02 -0.03 -0.17 0.11 0.15 21 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.07 -0.03 -0.05 -0.03 -0.02 -0.03 -0.04 -0.02 -0.03 24 6 0.03 0.05 -0.06 0.02 0.03 -0.03 0.02 0.03 -0.04 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 -0.05 -0.28 0.06 0.10 0.44 0.02 0.03 0.12 27 1 -0.02 -0.02 -0.16 0.00 -0.01 0.04 0.02 0.05 0.24 28 1 -0.10 0.06 -0.06 0.01 0.00 -0.01 0.19 -0.13 0.14 29 1 -0.03 0.04 -0.03 0.31 -0.31 0.24 -0.27 0.23 -0.19 30 1 0.07 0.07 0.02 -0.18 -0.17 -0.05 0.00 -0.03 0.00 31 1 0.14 0.14 -0.05 -0.09 -0.11 0.06 -0.18 -0.16 0.05 32 1 -0.01 -0.08 0.08 -0.01 0.27 -0.10 -0.02 -0.06 0.03 33 1 -0.08 0.09 0.05 -0.03 0.03 0.03 -0.15 0.07 0.04 34 1 0.09 -0.10 -0.04 0.00 0.01 -0.01 0.16 -0.04 -0.04 35 1 -0.04 -0.07 0.04 -0.02 0.04 -0.02 0.09 0.09 -0.05 36 1 0.01 -0.05 0.08 0.04 -0.04 -0.04 -0.05 0.11 -0.10 37 1 -0.08 0.08 -0.02 0.03 -0.08 -0.02 0.12 -0.07 0.06 38 1 0.03 0.05 -0.07 0.00 0.04 -0.01 -0.04 -0.11 0.12 39 1 -0.01 0.04 -0.04 -0.06 0.00 0.00 0.07 -0.07 0.07 40 1 0.00 -0.01 -0.03 -0.06 -0.04 0.06 0.05 0.05 0.01 41 1 0.00 0.02 0.01 -0.04 -0.12 -0.16 0.02 0.18 0.19 42 1 0.01 0.00 0.01 0.04 0.09 0.13 -0.01 -0.09 -0.10 43 1 -0.03 -0.01 -0.02 -0.02 -0.03 -0.05 -0.08 0.01 0.00 44 1 0.02 0.01 0.01 0.13 0.01 0.06 -0.07 0.00 -0.03 45 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 46 1 -0.05 0.01 0.05 -0.01 0.01 0.01 0.01 0.00 -0.03 47 1 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.01 48 1 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.01 0.01 49 1 0.01 0.03 -0.03 0.00 0.01 -0.01 0.02 -0.02 0.00 50 1 0.30 0.07 0.31 0.16 0.04 0.18 0.19 0.04 0.18 51 1 0.26 0.09 0.22 0.13 0.05 0.10 0.16 0.06 0.13 52 1 -0.05 -0.26 0.36 -0.03 -0.13 0.18 -0.03 -0.15 0.22 53 1 -0.09 -0.20 0.24 -0.05 -0.13 0.16 -0.05 -0.11 0.13 91 92 93 A A A Frequencies -- 1300.1404 1309.5174 1316.3735 Red. masses -- 1.1864 1.3387 1.2288 Frc consts -- 1.1816 1.3526 1.2546 IR Inten -- 2.7553 0.9237 5.0575 Dip. str. -- 8.4544 2.8140 15.3272 Rot. str. -- -2.4382 -7.6367 26.2799 E-M angle -- 106.4283 130.2598 57.0302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 0.00 0.02 2 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.01 0.01 3 6 0.03 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 -0.03 4 6 -0.01 0.02 -0.01 0.03 -0.06 0.03 0.00 0.01 0.00 5 6 0.01 0.02 0.00 -0.02 -0.04 0.03 0.01 0.01 0.00 6 6 0.02 -0.03 0.00 -0.03 0.05 -0.02 0.02 -0.02 -0.02 7 6 -0.03 0.02 -0.01 0.00 -0.03 0.00 0.01 0.01 0.00 8 1 -0.03 0.02 -0.03 0.17 -0.04 0.07 0.01 0.03 -0.03 9 6 -0.02 0.01 -0.01 -0.04 0.01 0.01 -0.05 0.03 0.00 10 6 -0.02 0.00 0.03 -0.01 0.01 0.02 -0.04 0.02 0.05 11 6 0.02 -0.01 0.00 0.03 0.02 0.01 -0.03 0.00 -0.01 12 6 -0.04 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 0.03 -0.03 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.02 17 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 18 6 -0.02 0.01 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.02 19 6 0.03 -0.04 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 20 1 0.24 -0.02 -0.07 0.19 0.00 -0.05 0.45 -0.08 -0.17 21 6 0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.01 24 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.09 0.10 0.44 -0.02 -0.02 -0.12 27 1 0.00 0.00 0.00 0.05 0.06 0.35 0.00 -0.01 -0.05 28 1 0.07 -0.07 0.01 -0.39 0.30 -0.25 0.18 -0.13 0.13 29 1 0.05 -0.07 0.05 -0.06 0.10 -0.07 -0.07 0.05 -0.05 30 1 0.00 0.00 -0.01 -0.03 -0.03 0.05 0.01 -0.01 -0.02 31 1 -0.09 -0.09 0.02 0.22 0.22 0.00 -0.09 -0.08 0.01 32 1 -0.05 0.13 0.06 -0.02 -0.19 0.08 -0.02 0.05 0.04 33 1 -0.18 0.15 0.08 -0.07 0.05 0.04 -0.13 0.10 0.04 34 1 0.18 -0.16 -0.07 0.20 -0.13 -0.08 0.37 -0.34 -0.14 35 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 36 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 38 1 0.00 0.03 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.01 39 1 -0.03 0.02 -0.02 0.00 -0.01 0.02 0.01 0.00 0.00 40 1 -0.02 -0.02 0.02 0.01 0.00 -0.03 0.00 0.00 0.01 41 1 0.09 0.15 0.23 0.00 -0.04 -0.04 -0.04 -0.16 -0.18 42 1 -0.13 -0.17 -0.24 0.00 0.02 0.02 0.05 0.12 0.14 43 1 0.40 0.05 0.18 0.02 0.00 0.00 -0.18 -0.01 -0.07 44 1 -0.33 0.00 -0.06 0.00 0.00 0.00 0.16 -0.01 0.01 45 1 0.13 -0.02 -0.01 -0.01 0.00 0.02 -0.22 0.02 0.18 46 1 -0.32 0.05 0.29 -0.01 -0.01 0.03 0.16 -0.01 -0.17 47 1 -0.02 -0.04 -0.01 -0.03 0.00 0.00 0.02 0.00 0.01 48 1 -0.01 -0.05 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 49 1 0.00 0.03 -0.01 -0.01 0.03 -0.01 0.03 -0.02 -0.01 50 1 -0.03 -0.02 -0.06 -0.03 -0.01 -0.02 -0.08 -0.01 -0.06 51 1 0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.06 -0.02 -0.05 52 1 0.01 0.04 -0.04 0.00 0.01 -0.03 0.01 0.04 -0.07 53 1 0.02 0.06 -0.09 0.00 0.01 0.00 0.01 0.02 -0.02 94 95 96 A A A Frequencies -- 1323.8807 1332.1877 1343.7647 Red. masses -- 1.2051 1.3430 1.3549 Frc consts -- 1.2444 1.4043 1.4415 IR Inten -- 37.6438 0.8889 8.6462 Dip. str. -- 113.4362 2.6619 25.6691 Rot. str. -- -31.7015 2.7999 46.9080 E-M angle -- 126.6810 71.7840 33.7671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.04 0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.11 -0.08 0.00 0.02 0.01 -0.02 6 6 0.00 0.00 0.00 0.05 -0.02 0.03 -0.03 0.00 0.04 7 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.05 0.01 -0.01 8 1 0.02 0.00 0.01 0.25 -0.05 0.13 0.17 -0.01 0.08 9 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.06 0.03 0.03 10 6 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.02 0.01 11 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.06 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.04 20 1 0.01 -0.01 -0.01 -0.10 0.01 0.04 -0.05 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 -0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.02 0.03 0.02 0.10 -0.03 -0.05 -0.17 27 1 0.00 0.00 0.00 0.04 0.05 0.15 -0.06 -0.04 -0.13 28 1 0.00 0.00 0.00 0.26 -0.17 0.19 -0.11 0.09 -0.07 29 1 0.00 0.00 0.00 0.04 -0.02 0.03 0.06 -0.07 0.04 30 1 0.01 0.01 0.00 0.45 0.42 -0.03 -0.07 -0.04 0.01 31 1 0.01 0.01 0.00 0.26 0.24 0.01 -0.01 -0.03 -0.01 32 1 0.01 0.00 -0.01 0.08 0.34 -0.17 0.08 -0.07 -0.16 33 1 -0.01 0.01 0.01 0.07 -0.08 -0.03 0.25 -0.23 -0.13 34 1 -0.01 0.02 0.00 0.12 -0.07 -0.03 0.32 -0.27 -0.09 35 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.05 0.02 -0.01 36 1 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.03 37 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.04 -0.02 0.02 38 1 0.00 0.00 0.00 0.01 0.01 -0.05 -0.01 -0.03 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.01 0.01 40 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.03 0.01 41 1 -0.01 -0.01 -0.03 0.00 0.03 0.02 0.04 0.15 0.19 42 1 0.00 0.05 0.07 0.00 0.00 0.00 0.10 0.24 0.28 43 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.04 -0.03 -0.04 44 1 0.06 0.00 0.02 0.01 0.00 0.00 -0.10 0.03 0.04 45 1 -0.01 0.00 0.00 0.03 0.00 -0.03 0.37 -0.04 -0.32 46 1 0.03 0.00 -0.03 0.00 -0.01 0.01 -0.01 -0.01 0.01 47 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 48 1 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.05 49 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.04 -0.03 50 1 0.13 0.00 -0.08 0.01 0.00 0.01 -0.01 -0.01 -0.01 51 1 0.42 0.11 0.51 -0.01 0.00 -0.01 -0.01 0.00 -0.02 52 1 0.02 0.15 0.05 0.00 -0.01 0.01 0.00 0.00 -0.01 53 1 0.09 0.34 -0.58 0.00 -0.01 0.02 0.00 0.01 0.00 97 98 99 A A A Frequencies -- 1348.6218 1357.3122 1365.6420 Red. masses -- 1.6042 1.3697 1.2007 Frc consts -- 1.7190 1.4868 1.3193 IR Inten -- 5.9719 5.5792 4.8250 Dip. str. -- 17.6657 16.3984 14.0950 Rot. str. -- -3.3256 -18.2981 27.8386 E-M angle -- 98.7599 139.3874 21.7321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.06 0.02 -0.01 0.03 0.02 -0.03 0.00 0.00 0.01 3 6 0.01 -0.01 0.03 -0.02 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 5 6 0.02 0.02 0.04 0.03 0.02 0.01 0.00 0.00 0.00 6 6 0.06 0.01 -0.10 0.01 0.01 -0.04 0.00 -0.02 0.00 7 6 -0.11 -0.02 0.04 -0.04 -0.01 0.02 -0.01 0.01 0.00 8 1 -0.10 -0.01 -0.03 0.16 -0.03 0.09 -0.06 0.01 -0.02 9 6 -0.01 0.01 -0.01 -0.08 0.04 0.03 0.00 0.00 0.02 10 6 -0.01 0.00 0.00 0.06 0.02 -0.01 -0.01 -0.04 -0.03 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.03 -0.02 -0.01 -0.03 0.01 0.01 -0.03 0.02 -0.05 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.01 17 6 -0.02 -0.05 -0.05 0.03 0.04 0.05 -0.02 0.01 0.02 18 6 0.02 0.03 0.00 -0.04 -0.03 -0.01 0.09 0.01 0.02 19 6 -0.04 0.00 0.02 0.04 0.01 -0.01 0.00 -0.02 -0.02 20 1 0.03 -0.01 -0.02 -0.25 0.03 0.10 0.24 0.64 0.32 21 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.02 0.28 -0.01 -0.01 0.00 0.00 0.00 -0.02 27 1 0.02 0.03 0.18 0.00 -0.01 0.00 0.01 0.00 -0.01 28 1 0.25 -0.24 0.14 0.05 -0.06 0.02 -0.06 0.05 -0.05 29 1 -0.11 0.10 -0.07 -0.02 0.01 -0.01 -0.03 0.01 -0.01 30 1 -0.07 -0.06 0.04 -0.11 -0.11 0.02 0.02 0.01 -0.02 31 1 -0.12 -0.12 0.05 -0.09 -0.09 0.01 -0.02 -0.01 0.00 32 1 -0.19 -0.06 0.44 -0.06 -0.10 0.17 -0.02 0.15 -0.03 33 1 0.14 -0.07 -0.02 0.43 -0.36 -0.17 0.17 -0.16 -0.09 34 1 -0.08 0.04 0.01 0.26 -0.21 -0.08 0.00 0.01 0.02 35 1 -0.11 -0.04 0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.08 0.00 0.01 0.03 0.00 0.00 0.01 37 1 -0.11 0.06 -0.03 -0.04 0.03 -0.01 0.00 0.00 0.00 38 1 0.02 0.07 -0.05 0.00 0.03 -0.03 0.00 0.00 0.01 39 1 -0.08 0.04 -0.04 -0.01 0.03 -0.02 -0.01 0.00 0.00 40 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 41 1 0.02 0.12 0.15 -0.02 -0.09 -0.13 -0.07 -0.08 -0.13 42 1 0.10 0.22 0.26 -0.11 -0.24 -0.27 -0.01 0.02 0.02 43 1 -0.10 -0.03 -0.07 0.14 0.03 0.08 -0.32 0.00 -0.10 44 1 -0.08 0.02 0.02 0.13 -0.02 -0.01 -0.32 -0.01 -0.09 45 1 0.24 -0.02 -0.19 -0.21 0.01 0.15 -0.03 0.01 0.07 46 1 0.02 -0.01 -0.03 0.00 0.01 0.02 -0.16 0.04 0.09 47 1 0.01 0.00 0.01 0.00 -0.04 -0.01 -0.02 0.03 0.01 48 1 0.00 0.03 -0.03 0.00 -0.06 0.04 0.00 -0.01 -0.04 49 1 0.01 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.05 -0.06 50 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.02 0.00 -0.01 51 1 -0.01 0.00 -0.02 0.05 0.01 0.06 0.01 0.00 0.01 52 1 0.00 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.01 -0.01 53 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.03 100 101 102 A A A Frequencies -- 1377.4503 1383.5993 1389.0989 Red. masses -- 1.3551 1.3406 1.4170 Frc consts -- 1.5149 1.5120 1.6109 IR Inten -- 6.4960 3.0974 1.4084 Dip. str. -- 18.8137 8.9310 4.0447 Rot. str. -- -3.0489 2.7972 -8.9822 E-M angle -- 95.9511 70.2123 125.6114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 2 6 0.01 0.00 0.01 -0.01 -0.01 0.04 0.00 -0.01 0.02 3 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.08 -0.03 0.06 -0.03 0.01 -0.02 0.01 -0.01 0.01 5 6 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 6 6 0.00 -0.10 -0.01 0.00 0.04 0.01 0.00 -0.02 0.00 7 6 -0.04 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 8 1 -0.13 0.02 -0.06 -0.20 0.05 -0.10 -0.11 0.02 -0.06 9 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 -0.03 -0.02 -0.01 -0.01 0.00 11 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.01 -0.02 0.03 -0.05 0.04 0.00 -0.05 13 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.02 0.02 -0.01 -0.01 -0.01 17 6 0.00 -0.03 -0.03 0.01 -0.04 -0.05 0.02 0.06 0.06 18 6 -0.05 0.00 0.00 -0.10 -0.01 -0.02 -0.02 -0.01 -0.05 19 6 0.02 0.01 -0.01 0.02 0.00 0.02 -0.08 0.00 0.11 20 1 -0.04 -0.03 -0.01 0.19 0.42 0.21 0.09 0.14 0.06 21 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.03 0.02 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.02 -0.02 0.02 0.04 0.02 0.01 0.00 0.03 27 1 0.03 0.00 -0.04 0.04 0.01 0.03 -0.01 0.00 0.01 28 1 -0.24 0.27 -0.13 0.09 -0.09 0.05 -0.01 0.04 0.04 29 1 -0.23 0.26 -0.18 0.09 -0.10 0.07 -0.04 0.08 -0.05 30 1 0.05 0.00 -0.08 0.03 0.02 0.01 0.02 0.03 0.00 31 1 -0.10 -0.07 -0.02 0.07 0.07 -0.01 0.00 -0.01 0.01 32 1 -0.14 0.64 -0.08 0.06 -0.22 0.01 -0.02 0.10 -0.02 33 1 0.09 -0.06 -0.04 0.09 -0.08 -0.05 0.02 -0.01 -0.01 34 1 -0.01 -0.03 0.00 -0.03 0.01 0.02 -0.03 0.01 0.01 35 1 -0.05 -0.02 0.01 0.05 -0.01 0.01 0.00 0.00 0.00 36 1 -0.01 0.01 0.04 0.01 -0.04 -0.02 0.00 0.00 0.00 37 1 -0.01 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 38 1 -0.01 0.02 0.06 0.00 -0.02 0.02 0.00 0.00 0.03 39 1 -0.06 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.01 40 1 -0.05 -0.02 0.05 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 41 1 0.05 0.11 0.16 0.10 0.17 0.27 -0.03 -0.20 -0.21 42 1 0.03 0.06 0.08 0.05 0.07 0.09 -0.07 -0.19 -0.24 43 1 0.11 0.00 0.04 0.30 -0.01 0.10 0.37 0.01 0.08 44 1 0.25 0.01 0.07 0.43 0.01 0.13 -0.12 -0.03 -0.03 45 1 -0.09 0.01 0.07 -0.16 0.01 0.15 0.34 -0.05 -0.31 46 1 0.04 -0.01 -0.01 0.09 0.00 -0.06 0.37 -0.06 -0.34 47 1 0.00 0.00 0.00 -0.04 0.09 0.01 0.00 0.12 0.03 48 1 0.01 -0.01 0.02 0.01 0.05 -0.07 0.01 0.13 -0.10 49 1 -0.01 0.00 0.01 -0.04 0.09 -0.09 -0.02 0.11 -0.13 50 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.02 51 1 -0.01 0.00 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.03 52 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 53 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1395.7865 1419.3839 1420.7671 Red. masses -- 1.3983 1.2042 1.2577 Frc consts -- 1.6050 1.4294 1.4958 IR Inten -- 1.7622 8.7058 8.5934 Dip. str. -- 5.0366 24.4690 24.1295 Rot. str. -- 1.8060 3.7672 -0.7251 E-M angle -- 85.4106 77.8443 92.4313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.00 0.00 0.00 -0.01 -0.01 0.02 2 6 0.02 0.04 -0.12 -0.01 0.00 0.01 0.01 0.02 -0.04 3 6 -0.07 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 7 6 -0.01 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 8 1 0.63 -0.15 0.33 -0.05 0.01 -0.03 0.21 -0.05 0.11 9 6 0.05 -0.04 0.02 0.01 0.00 0.00 0.01 -0.01 0.01 10 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 12 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.03 -0.02 0.00 0.03 -0.04 0.01 -0.06 0.08 -0.02 15 6 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.03 0.02 -0.05 16 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 19 6 0.00 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 20 1 0.11 0.21 0.10 0.11 0.16 0.06 0.06 0.10 0.05 21 6 0.01 -0.02 0.01 -0.03 0.10 -0.03 -0.01 0.04 -0.01 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.05 -0.08 -0.09 0.00 -0.01 0.00 -0.01 0.02 -0.02 27 1 -0.05 -0.03 -0.03 -0.01 0.00 0.00 0.02 0.00 0.00 28 1 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 29 1 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.04 -0.02 30 1 -0.08 -0.06 0.02 0.00 0.01 0.02 -0.02 -0.03 -0.01 31 1 -0.08 -0.10 0.01 0.02 0.00 0.02 -0.04 -0.01 -0.03 32 1 -0.04 0.06 0.04 0.01 -0.01 -0.02 -0.03 0.00 0.05 33 1 -0.24 0.16 0.11 -0.01 0.00 -0.01 -0.06 0.04 0.03 34 1 -0.02 0.13 0.03 -0.03 0.01 0.02 -0.01 0.05 0.01 35 1 -0.12 0.05 -0.06 -0.13 0.12 -0.12 0.29 -0.25 0.26 36 1 -0.03 0.13 0.02 -0.05 0.20 -0.01 0.11 -0.44 0.02 37 1 -0.12 0.09 0.00 -0.14 0.12 0.03 0.31 -0.25 -0.05 38 1 0.01 0.04 -0.15 0.02 0.01 -0.11 -0.04 -0.02 0.22 39 1 0.12 0.06 -0.05 0.08 0.07 -0.04 -0.15 -0.15 0.10 40 1 0.11 0.04 -0.05 0.07 0.01 -0.07 -0.14 0.00 0.16 41 1 0.03 0.03 0.08 -0.03 0.07 -0.05 -0.01 0.04 -0.02 42 1 0.02 0.01 0.01 -0.06 0.01 0.04 -0.03 0.01 0.02 43 1 0.09 0.00 0.03 0.09 0.03 0.03 0.05 0.01 0.01 44 1 0.11 0.00 0.03 0.03 -0.01 0.05 0.02 0.00 0.02 45 1 -0.04 0.00 0.03 0.09 0.00 -0.04 0.04 0.00 -0.02 46 1 0.06 0.00 -0.06 0.11 -0.04 -0.07 0.06 -0.02 -0.04 47 1 -0.02 0.10 0.02 0.16 -0.48 -0.05 0.07 -0.21 -0.02 48 1 0.01 0.08 -0.05 -0.08 -0.42 0.20 -0.04 -0.18 0.09 49 1 -0.04 0.08 -0.08 0.22 -0.34 0.26 0.10 -0.15 0.11 50 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 52 1 0.00 0.00 -0.01 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 0.00 106 107 108 A A A Frequencies -- 1440.4330 1476.1700 1485.5548 Red. masses -- 1.2001 1.0788 1.0742 Frc consts -- 1.4671 1.3851 1.3967 IR Inten -- 10.4113 8.5157 3.3493 Dip. str. -- 28.8349 23.0140 8.9943 Rot. str. -- -3.0525 2.4580 2.9585 E-M angle -- 98.2715 86.0223 76.9034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.09 0.01 -0.04 0.00 0.00 0.00 0.03 0.00 0.01 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 15 6 -0.06 -0.03 0.09 0.00 0.00 0.00 0.00 0.01 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 0.01 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 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 20 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.01 0.06 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.04 0.02 0.00 0.00 0.00 0.06 0.49 -0.12 27 1 0.04 0.00 0.00 0.00 0.00 0.00 0.51 0.03 -0.09 28 1 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.01 -0.08 -0.12 29 1 -0.06 0.00 -0.01 0.00 0.01 0.00 -0.11 -0.09 0.02 30 1 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.10 0.13 0.22 31 1 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.11 -0.13 0.21 32 1 -0.03 0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 34 1 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 35 1 0.21 -0.13 0.15 0.00 0.00 0.00 -0.04 0.12 -0.11 36 1 0.08 -0.27 -0.03 0.00 0.00 0.00 -0.04 -0.08 0.20 37 1 0.18 -0.16 -0.03 0.00 0.00 0.00 0.16 0.12 0.15 38 1 0.09 0.02 -0.53 0.00 0.00 0.00 0.01 -0.07 0.02 39 1 0.38 0.31 -0.19 0.00 0.00 0.00 -0.01 0.03 -0.02 40 1 0.29 0.03 -0.29 0.00 0.00 0.00 -0.06 -0.05 -0.04 41 1 0.00 0.00 0.00 -0.05 0.07 -0.08 -0.01 0.00 -0.01 42 1 0.00 0.00 0.00 -0.11 -0.01 0.03 -0.01 -0.01 0.00 43 1 0.00 0.00 0.00 0.01 -0.04 -0.02 0.02 -0.08 -0.04 44 1 -0.01 0.00 0.00 0.01 0.01 -0.05 0.02 0.02 -0.09 45 1 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.15 0.08 0.13 46 1 0.01 0.00 -0.01 0.00 0.01 -0.01 0.09 -0.18 0.09 47 1 0.00 0.00 0.00 0.00 0.04 0.01 -0.07 0.00 -0.01 48 1 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.00 0.01 -0.05 49 1 0.00 0.00 0.00 0.04 0.00 -0.04 0.00 -0.02 0.03 50 1 0.00 0.00 0.00 0.39 -0.23 -0.36 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.16 0.46 -0.35 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.07 -0.29 -0.21 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.31 -0.09 -0.16 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1489.1209 1489.6550 1493.3692 Red. masses -- 1.0902 1.0891 1.0679 Frc consts -- 1.4244 1.4239 1.4032 IR Inten -- 1.8402 11.3774 7.5592 Dip. str. -- 4.9301 30.4695 20.1936 Rot. str. -- 2.2125 -3.5670 -1.3090 E-M angle -- 80.3619 99.1017 95.8896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.02 -0.03 -0.05 -0.03 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 18 6 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.02 0.03 19 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 21 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.03 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.02 24 6 0.03 0.03 0.05 0.02 0.02 0.03 0.01 0.01 0.02 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.04 0.01 0.01 0.12 -0.03 -0.01 -0.09 0.02 27 1 -0.04 0.00 0.01 0.13 0.01 -0.02 -0.09 -0.01 0.02 28 1 0.01 -0.15 -0.22 -0.02 0.31 0.47 0.00 -0.07 -0.11 29 1 -0.20 -0.17 0.04 0.42 0.36 -0.08 -0.10 -0.08 0.02 30 1 -0.01 0.02 0.03 0.02 -0.03 -0.04 0.00 0.00 0.00 31 1 0.03 -0.01 0.03 -0.04 0.00 -0.04 0.00 0.01 0.00 32 1 0.00 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 33 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 34 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 35 1 0.04 0.03 -0.02 -0.08 -0.05 0.03 0.04 0.00 0.01 36 1 0.01 -0.03 -0.01 -0.02 0.05 0.04 0.02 -0.01 -0.05 37 1 0.00 0.03 0.02 0.01 -0.05 -0.04 -0.03 0.00 -0.01 38 1 0.00 -0.01 0.04 0.01 0.03 -0.08 -0.01 0.01 0.02 39 1 -0.04 0.03 -0.02 0.09 -0.05 0.05 -0.03 0.01 -0.01 40 1 -0.02 -0.03 -0.04 0.05 0.06 0.08 0.00 -0.01 -0.02 41 1 0.07 -0.14 0.09 0.02 -0.03 0.03 -0.11 0.23 -0.12 42 1 0.18 0.01 -0.05 0.04 0.00 -0.01 -0.27 -0.01 0.07 43 1 -0.03 0.15 0.07 0.00 -0.05 -0.02 0.07 -0.31 -0.13 44 1 -0.04 -0.03 0.16 0.01 0.01 -0.05 0.09 0.07 -0.33 45 1 -0.04 -0.03 -0.05 0.10 0.06 0.10 -0.01 0.01 0.02 46 1 -0.01 0.04 -0.03 0.02 -0.11 0.09 0.02 -0.01 0.00 47 1 0.05 -0.11 -0.01 -0.09 -0.03 -0.02 -0.06 0.23 0.04 48 1 0.05 0.09 0.14 0.00 0.03 -0.06 -0.11 -0.23 -0.27 49 1 -0.15 0.05 0.08 -0.02 -0.03 0.06 0.34 -0.12 -0.20 50 1 -0.15 0.10 0.14 -0.10 0.07 0.09 -0.15 0.09 0.13 51 1 -0.06 -0.19 0.16 -0.04 -0.13 0.10 -0.07 -0.18 0.13 52 1 0.12 -0.39 -0.28 0.06 -0.21 -0.15 0.04 -0.13 -0.10 53 1 -0.44 -0.12 -0.24 -0.24 -0.07 -0.13 -0.16 -0.04 -0.08 112 113 114 A A A Frequencies -- 1500.4269 1503.4458 1508.8690 Red. masses -- 1.0597 1.0600 1.0534 Frc consts -- 1.4057 1.4116 1.4130 IR Inten -- 3.1535 8.5299 1.8484 Dip. str. -- 8.3845 22.6341 4.8871 Rot. str. -- 4.6598 -1.9276 0.4328 E-M angle -- 68.0529 96.1123 86.2629 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 5 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.01 8 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 9 6 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 0.03 -0.02 -0.02 0.01 -0.02 -0.02 -0.03 15 6 0.01 -0.02 0.00 0.01 -0.02 0.01 0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.01 19 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 21 6 0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.10 0.01 0.01 0.10 -0.02 -0.03 -0.25 0.06 27 1 -0.09 -0.01 0.02 0.11 0.01 -0.01 -0.27 -0.02 0.05 28 1 0.00 0.01 0.01 -0.01 0.10 0.14 -0.01 0.08 0.11 29 1 0.00 0.02 -0.01 0.12 0.12 -0.03 0.10 0.09 -0.02 30 1 -0.05 0.06 0.10 -0.05 0.05 0.09 -0.01 0.01 0.01 31 1 0.06 -0.06 0.10 0.05 -0.06 0.10 0.01 -0.02 0.02 32 1 -0.01 0.03 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 1 0.36 0.11 -0.03 0.28 0.19 -0.11 0.12 0.30 -0.24 36 1 0.13 -0.10 -0.39 0.09 -0.15 -0.18 -0.01 -0.28 0.27 37 1 -0.25 0.12 -0.01 -0.08 0.20 0.12 0.29 0.32 0.36 38 1 -0.08 0.25 0.09 -0.06 0.18 0.07 0.07 -0.23 0.00 39 1 -0.23 0.03 -0.05 -0.18 0.04 -0.05 0.06 0.09 -0.06 40 1 0.18 0.04 -0.11 0.13 0.02 -0.12 -0.21 -0.15 -0.10 41 1 0.04 -0.09 0.05 -0.05 0.12 -0.07 0.02 -0.03 0.02 42 1 0.10 -0.01 -0.04 -0.13 0.01 0.06 0.04 0.00 -0.01 43 1 0.03 -0.15 -0.06 -0.05 0.23 0.10 0.01 -0.05 -0.02 44 1 0.05 0.04 -0.16 -0.06 -0.06 0.25 0.02 0.01 -0.05 45 1 0.13 0.09 0.16 -0.09 -0.05 -0.08 -0.05 -0.02 -0.02 46 1 0.09 -0.18 0.09 -0.07 0.10 -0.03 -0.02 0.04 -0.02 47 1 -0.25 -0.15 -0.07 0.34 0.19 0.10 -0.11 -0.04 -0.03 48 1 0.03 0.12 -0.09 -0.02 -0.14 0.15 0.00 0.03 -0.07 49 1 -0.12 -0.05 0.22 0.13 0.09 -0.28 -0.01 -0.04 0.07 50 1 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.00 0.00 0.00 51 1 0.02 0.04 -0.02 -0.02 -0.03 0.02 0.00 0.01 0.00 52 1 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 53 1 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1516.6217 1518.0870 1518.8954 Red. masses -- 1.0596 1.0693 1.0863 Frc consts -- 1.4360 1.4519 1.4766 IR Inten -- 6.6001 3.0216 3.5177 Dip. str. -- 17.3612 7.9405 9.2394 Rot. str. -- -14.3722 -5.6861 -3.9709 E-M angle -- 121.1471 131.1779 148.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 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 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.02 0.02 0.02 0.01 0.00 -0.01 8 1 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.04 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 19 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 20 1 0.03 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 21 6 -0.01 -0.02 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.10 0.01 -0.01 -0.07 0.00 -0.01 -0.02 -0.06 27 1 -0.10 -0.01 0.02 -0.06 0.00 0.01 0.00 0.00 -0.01 28 1 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 29 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 30 1 -0.04 0.04 0.07 -0.09 0.10 0.17 0.04 -0.03 -0.06 31 1 0.04 -0.04 0.07 0.09 -0.10 0.16 -0.03 0.04 -0.06 32 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 -0.01 33 1 0.03 0.01 0.04 0.06 0.02 0.07 0.38 0.17 0.56 34 1 0.03 0.03 -0.02 0.04 0.07 -0.03 0.33 0.55 -0.22 35 1 0.04 -0.01 0.01 0.16 -0.02 0.04 -0.03 0.00 -0.01 36 1 0.02 0.00 -0.06 0.08 0.01 -0.26 -0.02 0.01 0.04 37 1 -0.05 0.00 -0.02 -0.21 0.01 -0.09 0.03 0.00 0.01 38 1 0.05 -0.15 -0.06 0.13 -0.34 -0.15 -0.02 0.06 0.04 39 1 0.15 -0.03 0.03 0.36 -0.08 0.09 -0.08 0.03 -0.03 40 1 -0.12 -0.02 0.10 -0.28 -0.04 0.25 0.05 0.00 -0.06 41 1 -0.10 0.19 -0.12 0.03 -0.05 0.03 0.00 -0.01 0.00 42 1 -0.23 0.00 0.08 0.07 0.00 -0.02 0.01 0.00 0.00 43 1 0.04 -0.20 -0.09 -0.05 0.21 0.09 0.00 0.00 0.00 44 1 0.06 0.05 -0.22 -0.05 -0.05 0.23 0.00 0.00 0.00 45 1 0.13 0.08 0.13 0.08 0.07 0.13 0.03 0.01 0.02 46 1 0.07 -0.16 0.10 0.06 -0.13 0.07 0.02 -0.02 0.01 47 1 0.37 -0.09 0.05 -0.08 0.11 0.01 0.00 0.01 0.00 48 1 0.12 0.17 0.48 -0.06 -0.11 -0.18 -0.01 -0.02 -0.01 49 1 -0.30 0.24 -0.03 0.16 -0.07 -0.08 0.02 -0.01 -0.01 50 1 -0.03 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 51 1 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 118 119 120 A A A Frequencies -- 1522.8618 1528.4939 1531.2238 Red. masses -- 1.0826 1.0760 1.0781 Frc consts -- 1.4792 1.4812 1.4893 IR Inten -- 5.9582 19.5751 4.4558 Dip. str. -- 15.6087 51.0913 11.6089 Rot. str. -- -20.5826 28.4072 -1.8301 E-M angle -- 166.2199 53.0458 94.4935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 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 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 15 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.03 0.01 -0.01 -0.02 0.00 0.00 0.01 19 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.02 -0.01 0.03 20 1 0.01 0.01 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.25 -0.05 0.01 0.04 -0.01 -0.01 -0.10 0.02 27 1 0.26 0.02 -0.04 0.05 0.00 -0.01 -0.11 0.00 0.02 28 1 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.04 0.05 29 1 0.01 0.02 -0.01 -0.02 -0.01 0.00 0.04 0.06 -0.02 30 1 0.06 -0.07 -0.11 0.03 -0.03 -0.05 -0.20 0.24 0.42 31 1 -0.06 0.06 -0.10 -0.03 0.03 -0.05 0.23 -0.24 0.40 32 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 33 1 0.03 0.02 0.05 0.00 0.01 0.01 0.04 0.02 0.05 34 1 0.03 0.05 -0.02 0.00 0.01 0.00 0.02 0.06 -0.02 35 1 0.22 0.08 -0.04 0.03 0.02 -0.01 -0.12 -0.09 0.06 36 1 0.08 -0.03 -0.26 0.01 0.00 -0.03 -0.04 0.02 0.11 37 1 -0.21 0.12 -0.01 -0.03 0.02 0.00 0.09 -0.12 -0.04 38 1 0.07 -0.18 -0.06 0.01 -0.03 0.00 -0.03 0.15 -0.06 39 1 0.17 -0.04 0.04 0.01 0.01 -0.01 0.03 -0.10 0.07 40 1 -0.16 -0.03 0.12 -0.03 -0.02 0.00 0.15 0.13 0.12 41 1 0.02 -0.05 0.04 -0.19 0.39 -0.23 -0.01 0.03 -0.01 42 1 0.05 0.00 -0.02 -0.49 -0.02 0.14 -0.04 0.00 0.01 43 1 0.05 -0.21 -0.08 -0.05 0.22 0.10 0.01 -0.06 -0.02 44 1 0.04 0.05 -0.23 -0.05 -0.06 0.25 0.03 0.01 -0.06 45 1 -0.25 -0.17 -0.31 -0.03 -0.02 -0.03 -0.24 -0.12 -0.19 46 1 -0.15 0.35 -0.18 0.00 0.03 -0.04 -0.12 0.26 -0.13 47 1 -0.03 -0.10 -0.02 -0.34 -0.13 -0.09 -0.08 -0.07 -0.03 48 1 0.02 0.05 0.04 0.04 0.25 -0.16 0.01 0.05 -0.02 49 1 -0.07 -0.01 0.09 -0.18 -0.03 0.25 -0.04 -0.02 0.08 50 1 0.00 0.00 0.00 -0.04 0.02 0.03 -0.01 0.00 0.00 51 1 0.00 0.00 0.00 -0.03 -0.06 0.03 -0.01 -0.01 0.00 52 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1545.7073 1726.5312 1739.6162 Red. masses -- 1.0529 10.1702 8.0048 Frc consts -- 1.4821 17.8619 14.2728 IR Inten -- 3.2625 169.5258 9.5309 Dip. str. -- 8.4203 391.7137 21.8569 Rot. str. -- 5.7009 -40.3161 -13.6853 E-M angle -- 75.6050 94.7170 107.4101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.06 2 6 -0.01 0.00 0.00 0.13 -0.05 0.17 0.31 -0.13 0.41 3 6 0.00 0.00 0.00 -0.14 0.05 -0.14 -0.35 0.13 -0.35 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.04 0.00 0.00 0.01 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 7 6 0.03 0.01 0.02 -0.02 0.00 -0.01 -0.05 0.01 -0.03 8 1 0.05 0.00 0.02 0.19 -0.02 0.00 0.47 0.02 -0.01 9 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.01 0.03 10 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 11 6 0.00 0.00 0.00 -0.16 -0.17 0.64 0.05 0.07 -0.20 12 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.10 0.12 -0.42 -0.03 -0.04 0.13 14 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.02 0.02 0.03 0.00 -0.01 0.01 0.01 0.00 0.01 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 0.02 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.03 0.02 21 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.01 0.01 0.00 0.08 0.01 -0.02 0.20 27 1 0.01 0.00 0.00 0.02 0.00 -0.05 0.02 0.00 -0.11 28 1 -0.01 0.08 0.10 0.14 -0.03 0.22 -0.05 0.01 -0.08 29 1 0.08 0.08 -0.02 -0.13 0.10 -0.12 0.02 -0.02 0.03 30 1 -0.06 0.07 0.11 -0.01 -0.01 0.00 -0.01 0.01 0.00 31 1 0.05 -0.07 0.11 0.00 0.00 -0.01 0.01 -0.01 0.01 32 1 0.01 -0.01 -0.03 0.00 -0.06 0.01 -0.02 0.03 0.00 33 1 -0.01 0.01 0.00 -0.05 0.00 -0.03 -0.14 0.03 -0.03 34 1 0.01 0.00 0.00 0.09 -0.05 -0.01 0.21 -0.05 -0.03 35 1 -0.06 -0.17 0.14 0.01 -0.01 0.01 0.02 0.00 0.00 36 1 -0.01 0.14 -0.10 -0.01 0.00 0.00 -0.01 -0.01 -0.01 37 1 -0.09 -0.18 -0.17 0.00 0.00 0.00 0.01 0.00 0.00 38 1 0.04 -0.29 0.22 -0.01 0.07 -0.03 0.02 0.01 -0.06 39 1 -0.20 0.34 -0.27 -0.04 0.03 -0.03 0.00 -0.01 0.02 40 1 -0.28 -0.34 -0.46 0.08 0.02 -0.09 -0.02 -0.01 0.03 41 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 45 1 -0.04 -0.02 -0.04 -0.01 0.00 0.03 0.00 0.00 -0.01 46 1 -0.03 0.05 -0.02 0.00 0.00 0.02 0.00 0.01 -0.01 47 1 0.00 -0.01 0.00 -0.12 0.06 0.01 0.03 -0.02 0.00 48 1 0.00 0.00 0.00 0.00 0.10 -0.11 0.00 -0.04 0.04 49 1 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 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 -0.01 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 0.00 124 125 126 A A A Frequencies -- 3038.1852 3043.0047 3046.1877 Red. masses -- 1.0411 1.0613 1.0641 Frc consts -- 5.6622 5.7900 5.8174 IR Inten -- 26.2650 13.2295 98.5335 Dip. str. -- 34.4882 17.3439 129.0430 Rot. str. -- 10.9985 9.5069 -38.1754 E-M angle -- 78.7146 70.7221 133.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 -0.05 -0.01 -0.02 7 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 0.03 -0.02 0.00 -0.02 0.02 0.00 15 6 -0.04 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 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 1 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 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 -0.03 0.01 0.00 0.06 -0.02 -0.01 27 1 0.00 -0.02 0.00 0.03 -0.21 0.04 -0.04 0.30 -0.05 28 1 0.00 0.00 0.00 -0.09 -0.07 0.05 -0.13 -0.10 0.08 29 1 0.00 0.00 -0.01 0.03 -0.05 -0.10 0.05 -0.07 -0.16 30 1 0.01 -0.01 0.01 -0.07 0.07 -0.06 -0.06 0.06 -0.05 31 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.03 -0.04 -0.03 32 1 -0.05 -0.01 -0.02 0.56 0.12 0.27 0.58 0.13 0.28 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.16 0.21 -0.02 0.23 0.30 0.02 -0.19 -0.26 36 1 -0.29 -0.10 -0.08 -0.42 -0.15 -0.12 0.33 0.11 0.09 37 1 0.07 0.08 -0.13 0.10 0.12 -0.19 -0.09 -0.11 0.17 38 1 0.57 0.15 0.15 -0.18 -0.05 -0.05 0.19 0.05 0.05 39 1 0.01 -0.39 -0.45 0.00 0.12 0.15 0.01 -0.14 -0.16 40 1 -0.14 0.22 -0.07 0.04 -0.07 0.02 -0.05 0.08 -0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 44 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 46 1 0.00 0.00 0.00 0.02 0.02 0.01 0.03 0.03 0.03 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 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 0.00 127 128 129 A A A Frequencies -- 3047.2271 3055.4071 3059.1571 Red. masses -- 1.0695 1.0492 1.0636 Frc consts -- 5.8509 5.7712 5.8643 IR Inten -- 60.2908 34.8158 18.7072 Dip. str. -- 78.9320 45.4584 24.3958 Rot. str. -- 2.5320 6.7158 16.4635 E-M angle -- 88.0987 84.4805 48.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 5 6 -0.01 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 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 19 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.02 20 1 0.00 0.01 -0.01 -0.02 0.04 -0.07 -0.02 0.04 -0.06 21 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.01 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.15 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.12 0.87 -0.15 0.00 -0.01 0.00 0.00 0.01 0.00 28 1 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.11 0.08 -0.06 29 1 -0.01 0.01 0.02 0.00 0.00 0.00 -0.07 0.10 0.22 30 1 0.10 -0.10 0.10 0.00 0.01 0.00 -0.03 0.03 -0.03 31 1 -0.03 0.03 0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 32 1 -0.04 -0.01 -0.02 0.01 0.00 0.00 0.11 0.02 0.06 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.01 0.00 0.03 0.01 0.00 0.02 35 1 -0.01 0.13 0.17 0.00 0.00 -0.01 0.00 -0.01 -0.01 36 1 -0.22 -0.08 -0.06 0.01 0.00 0.00 0.01 0.00 0.00 37 1 0.05 0.06 -0.09 0.00 0.00 0.00 0.00 -0.01 0.01 38 1 -0.09 -0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 39 1 0.00 0.07 0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.06 0.02 -0.03 0.16 0.05 -0.08 42 1 0.00 0.00 0.00 0.03 -0.11 0.09 0.04 -0.20 0.16 43 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.10 -0.21 0.35 44 1 0.00 0.01 0.00 0.00 0.03 0.00 -0.05 0.62 0.09 45 1 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.02 0.13 -0.04 46 1 0.00 0.00 0.00 -0.06 -0.06 -0.05 -0.24 -0.25 -0.21 47 1 0.00 0.00 -0.01 0.07 0.03 -0.36 -0.01 0.00 0.06 48 1 0.00 0.00 0.00 -0.28 0.04 0.04 0.03 -0.01 0.00 49 1 0.01 0.01 0.01 0.48 0.56 0.44 -0.07 -0.08 -0.07 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3063.4398 3064.6969 3067.8161 Red. masses -- 1.0632 1.0832 1.0631 Frc consts -- 5.8789 5.9943 5.8947 IR Inten -- 20.8047 3.6482 36.9840 Dip. str. -- 27.0931 4.7490 48.0941 Rot. str. -- -96.9624 -4.4669 21.0477 E-M angle -- 172.0144 103.1177 79.0118 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.01 0.02 0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 6 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 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.04 -0.06 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 0.02 -0.02 0.01 0.00 0.00 0.00 0.03 -0.03 0.02 18 6 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 19 6 0.02 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.02 20 1 0.02 -0.03 0.05 0.25 -0.47 0.74 -0.02 0.05 -0.08 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 28 1 0.30 0.23 -0.18 -0.02 -0.01 0.01 -0.21 -0.16 0.12 29 1 -0.16 0.24 0.50 0.01 -0.01 -0.03 0.09 -0.13 -0.28 30 1 -0.07 0.08 -0.07 0.01 -0.01 0.01 0.07 -0.07 0.06 31 1 0.05 -0.06 -0.05 0.00 0.00 0.00 -0.06 0.06 0.06 32 1 0.19 0.04 0.09 -0.01 0.00 0.00 -0.07 -0.01 -0.04 33 1 0.00 0.00 0.00 -0.02 -0.05 0.04 0.01 0.02 -0.01 34 1 0.00 0.00 -0.01 -0.13 -0.03 -0.31 0.02 0.01 0.05 35 1 0.00 -0.01 -0.01 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 0.00 0.00 37 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 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 -0.20 -0.06 0.10 -0.01 0.00 0.00 -0.28 -0.09 0.14 42 1 -0.06 0.30 -0.24 -0.01 0.04 -0.04 -0.10 0.49 -0.39 43 1 0.03 0.07 -0.11 -0.02 -0.05 0.09 -0.06 -0.12 0.21 44 1 0.02 -0.26 -0.04 -0.01 0.13 0.02 -0.01 0.21 0.03 45 1 -0.02 0.13 -0.04 0.00 -0.01 0.00 -0.03 0.15 -0.04 46 1 -0.17 -0.18 -0.15 0.01 0.01 0.01 -0.17 -0.18 -0.15 47 1 0.00 0.00 -0.02 0.01 0.00 -0.06 0.00 0.00 -0.02 48 1 0.01 0.00 0.00 -0.04 0.00 0.01 0.03 -0.01 -0.01 49 1 0.03 0.04 0.03 0.04 0.05 0.04 0.04 0.05 0.04 50 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.11 -0.04 51 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.09 -0.09 -0.06 52 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 -0.01 53 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 133 134 135 A A A Frequencies -- 3070.1419 3074.3612 3074.6710 Red. masses -- 1.0573 1.0615 1.0605 Frc consts -- 5.8717 5.9110 5.9068 IR Inten -- 25.9305 87.0309 12.0061 Dip. str. -- 33.6945 112.9343 15.5780 Rot. str. -- -12.1289 36.9948 -5.5272 E-M angle -- 97.5140 80.2692 97.2652 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 6 0.00 0.00 0.00 -0.01 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 18 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.01 0.01 19 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.02 0.00 0.02 20 1 0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.04 -0.01 0.04 -0.01 0.00 0.01 -0.02 0.00 0.02 24 6 0.02 0.02 0.01 -0.02 -0.03 -0.02 -0.02 -0.03 -0.03 25 16 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 0.01 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 28 1 0.03 0.03 -0.02 0.10 0.07 -0.06 -0.07 -0.05 0.04 29 1 -0.01 0.02 0.04 -0.03 0.04 0.09 0.02 -0.03 -0.06 30 1 -0.01 0.01 -0.01 -0.13 0.13 -0.12 0.13 -0.14 0.12 31 1 0.01 -0.01 -0.01 0.10 -0.11 -0.11 -0.10 0.11 0.11 32 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.01 0.01 33 1 0.00 0.00 0.00 0.02 0.05 -0.04 -0.01 -0.02 0.01 34 1 -0.01 0.00 -0.02 0.05 0.01 0.12 -0.01 0.00 -0.03 35 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.06 0.02 -0.03 -0.07 -0.03 0.04 0.07 0.02 -0.03 42 1 0.02 -0.11 0.08 -0.03 0.16 -0.13 0.03 -0.16 0.12 43 1 0.01 0.01 -0.03 -0.05 -0.09 0.16 0.04 0.08 -0.14 44 1 0.00 0.00 0.00 -0.02 0.25 0.04 0.02 -0.21 -0.03 45 1 0.01 -0.04 0.01 0.05 -0.26 0.08 -0.04 0.21 -0.06 46 1 0.05 0.05 0.04 0.28 0.28 0.24 -0.22 -0.22 -0.18 47 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 48 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 -0.01 0.04 0.05 0.04 -0.04 -0.05 -0.04 50 1 0.06 0.54 -0.21 0.01 0.11 -0.05 0.02 0.16 -0.06 51 1 0.41 -0.43 -0.30 0.14 -0.14 -0.10 0.18 -0.19 -0.14 52 1 -0.34 -0.01 -0.08 0.40 0.01 0.09 0.47 0.01 0.11 53 1 0.12 -0.17 -0.10 -0.21 0.31 0.18 -0.25 0.36 0.21 136 137 138 A A A Frequencies -- 3078.0223 3079.2925 3095.8173 Red. masses -- 1.0642 1.0653 1.1018 Frc consts -- 5.9405 5.9514 6.2216 IR Inten -- 149.9120 1.7425 22.5369 Dip. str. -- 194.2996 2.2575 29.0420 Rot. str. -- -60.7721 -1.1278 7.0059 E-M angle -- 106.6142 96.3333 87.4417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 9 6 -0.02 -0.02 -0.02 -0.03 -0.03 -0.03 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.06 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 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.04 -0.08 0.13 0.08 -0.16 0.25 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.10 0.02 -0.01 0.07 -0.01 0.00 0.00 0.00 28 1 0.11 0.08 -0.06 -0.08 -0.06 0.05 -0.01 -0.01 0.01 29 1 -0.04 0.06 0.13 0.03 -0.05 -0.10 0.00 0.01 0.01 30 1 0.34 -0.36 0.33 -0.19 0.20 -0.19 0.01 -0.01 0.01 31 1 -0.24 0.26 0.25 0.14 -0.15 -0.15 0.00 0.00 -0.01 32 1 0.17 0.04 0.08 -0.11 -0.02 -0.05 0.00 0.00 0.00 33 1 0.09 0.20 -0.15 0.14 0.31 -0.24 0.00 0.00 0.00 34 1 0.16 0.04 0.40 0.24 0.06 0.61 0.00 0.00 0.00 35 1 0.00 -0.02 -0.03 0.00 0.02 0.02 0.01 -0.11 -0.15 36 1 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.14 -0.05 -0.04 37 1 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 38 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.64 0.16 0.16 39 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.04 0.44 0.52 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 41 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 42 1 -0.01 0.03 -0.02 0.02 -0.07 0.06 0.00 0.00 0.00 43 1 -0.01 -0.03 0.04 0.02 0.03 -0.06 0.00 0.00 0.00 44 1 -0.01 0.07 0.01 0.01 -0.08 -0.01 0.00 0.00 0.00 45 1 0.02 -0.09 0.03 -0.02 0.11 -0.03 0.00 -0.01 0.00 46 1 0.12 0.13 0.11 -0.12 -0.12 -0.10 0.00 0.00 0.00 47 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 50 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 53 1 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3097.2017 3108.3093 3111.0480 Red. masses -- 1.1015 1.1020 1.1025 Frc consts -- 6.2256 6.2729 6.2869 IR Inten -- 9.7616 61.2862 12.3332 Dip. str. -- 12.5736 78.6585 15.8152 Rot. str. -- 30.1305 -3.0424 54.3107 E-M angle -- 24.1477 90.4292 50.6570 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 -0.04 -0.03 0.03 0.00 0.00 0.00 -0.03 -0.03 0.03 18 6 0.01 0.06 -0.04 0.00 0.00 0.00 -0.01 -0.03 0.02 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 1 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 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 -0.04 0.01 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 28 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.29 -0.23 0.16 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.12 0.25 30 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.12 -0.13 0.13 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.16 -0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.06 0.43 0.57 0.00 -0.01 -0.01 36 1 0.00 0.00 0.00 0.59 0.19 0.15 0.01 0.00 0.00 37 1 0.00 0.00 0.00 0.02 0.03 -0.07 0.01 0.02 -0.03 38 1 0.01 0.00 0.00 0.16 0.04 0.04 -0.02 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 0.11 0.13 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 41 1 0.52 0.14 -0.24 0.00 0.00 0.00 0.45 0.13 -0.21 42 1 -0.04 0.17 -0.13 0.00 0.00 0.00 -0.06 0.24 -0.19 43 1 -0.15 -0.27 0.50 0.00 0.00 0.00 0.09 0.16 -0.30 44 1 0.04 -0.44 -0.08 0.00 0.00 0.00 -0.01 0.17 0.03 45 1 -0.04 0.18 -0.06 0.00 0.00 0.00 0.06 -0.28 0.09 46 1 0.06 0.06 0.06 0.00 0.00 0.00 -0.08 -0.08 -0.07 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 50 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3112.6206 3116.6812 3125.0730 Red. masses -- 1.1035 1.1035 1.1080 Frc consts -- 6.2992 6.3156 6.3753 IR Inten -- 46.9902 45.8071 1.4233 Dip. str. -- 60.2266 58.6337 1.8170 Rot. str. -- -50.4036 -7.4263 -4.8396 E-M angle -- 101.2997 92.0615 128.3081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.05 0.03 0.01 -0.04 0.00 0.00 0.00 5 6 0.03 -0.03 -0.01 0.05 -0.05 -0.01 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 6 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 -0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 -0.01 -0.01 0.13 -0.03 -0.02 0.02 0.00 0.00 27 1 0.00 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 28 1 0.37 0.29 -0.20 -0.31 -0.24 0.17 0.00 0.00 0.00 29 1 0.11 -0.17 -0.35 -0.10 0.15 0.31 0.00 0.00 0.00 30 1 -0.14 0.15 -0.15 -0.26 0.27 -0.27 0.00 0.00 0.00 31 1 -0.18 0.20 0.20 -0.36 0.39 0.40 0.00 0.00 -0.01 32 1 0.01 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 33 1 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.04 -0.08 0.05 34 1 0.01 0.00 0.02 0.01 0.00 0.03 0.02 0.01 0.05 35 1 0.00 0.01 0.00 0.00 0.02 0.02 0.00 0.00 0.00 36 1 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 37 1 -0.02 -0.02 0.03 -0.03 -0.03 0.05 0.00 0.00 0.00 38 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 41 1 0.35 0.10 -0.16 0.01 0.00 -0.01 0.01 0.00 -0.01 42 1 -0.05 0.19 -0.15 0.00 0.01 -0.01 0.00 0.00 0.00 43 1 0.08 0.15 -0.29 0.00 0.01 -0.02 0.00 0.00 0.00 44 1 -0.02 0.18 0.03 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.02 -0.08 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 46 1 -0.07 -0.07 -0.06 0.04 0.04 0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 -0.58 0.24 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.28 -0.21 52 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.45 -0.02 -0.11 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.30 0.18 145 146 147 A A A Frequencies -- 3125.7069 3128.4624 3138.1869 Red. masses -- 1.0995 1.1000 1.1098 Frc consts -- 6.3289 6.3432 6.4396 IR Inten -- 18.1398 59.2215 19.1870 Dip. str. -- 23.1521 75.5189 24.3914 Rot. str. -- -2.1802 -40.8757 20.2807 E-M angle -- 92.7890 101.1127 83.4059 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 -0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 -0.01 -0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 20 1 -0.03 0.06 -0.09 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.01 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.13 0.03 0.02 -0.06 0.01 0.00 0.01 0.00 0.00 27 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 29 1 0.00 0.01 0.01 -0.02 0.03 0.06 0.00 0.00 0.00 30 1 -0.02 0.02 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 31 1 -0.04 0.04 0.04 0.04 -0.04 -0.05 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.31 0.64 -0.45 -0.01 -0.02 0.02 -0.01 -0.01 0.01 34 1 -0.18 -0.05 -0.43 0.00 0.00 0.01 0.01 0.00 0.01 35 1 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 -0.01 -0.01 0.01 0.00 0.00 0.01 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 0.02 0.00 -0.01 0.09 0.03 -0.04 0.00 0.00 0.00 42 1 0.00 0.01 -0.01 -0.02 0.07 -0.06 0.00 0.00 0.00 43 1 0.00 0.01 -0.01 0.07 0.13 -0.23 0.00 0.00 0.00 44 1 0.00 0.01 0.00 -0.02 0.25 0.04 0.00 0.00 0.00 45 1 0.00 0.01 0.00 -0.16 0.75 -0.24 0.00 0.00 0.00 46 1 0.01 0.01 0.01 0.25 0.23 0.21 0.00 0.00 0.00 47 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 50 1 -0.01 -0.08 0.03 0.00 -0.01 0.00 -0.05 -0.40 0.17 51 1 0.04 -0.04 -0.03 0.00 0.00 0.00 0.27 -0.27 -0.20 52 1 -0.03 0.00 -0.01 0.00 0.00 0.00 0.49 0.03 0.12 53 1 -0.02 0.03 0.02 0.00 0.00 0.00 0.29 -0.45 -0.27 148 149 150 A A A Frequencies -- 3140.4569 3144.3615 3154.3344 Red. masses -- 1.0979 1.0899 1.0895 Frc consts -- 6.3796 6.3487 6.3871 IR Inten -- 46.1428 26.6146 16.8625 Dip. str. -- 58.6163 33.7672 21.3265 Rot. str. -- -1.3938 16.4289 2.2237 E-M angle -- 90.2595 82.4722 87.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 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 0.00 0.00 0.00 7 6 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 -0.01 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.03 -0.07 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 1 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.00 -0.04 -0.01 -0.08 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 0.01 0.01 0.01 0.00 0.00 0.93 -0.19 -0.11 27 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.16 0.03 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.05 -0.05 0.05 0.00 0.00 0.00 0.05 -0.05 0.05 31 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.06 -0.06 -0.07 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.05 0.11 -0.08 34 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 -0.04 35 1 -0.01 0.19 0.22 0.00 0.00 0.00 0.00 0.01 0.01 36 1 -0.20 -0.07 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.36 -0.47 0.70 0.00 0.00 0.00 -0.02 -0.02 0.04 38 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.01 -0.04 0.03 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 45 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.05 -0.02 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 47 1 0.00 0.00 0.00 -0.18 -0.09 0.78 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 0.37 -0.08 -0.08 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.24 0.29 0.22 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 0.00 151 152 153 A A A Frequencies -- 3174.8737 3189.5122 3193.9450 Red. masses -- 1.0966 1.0993 1.0888 Frc consts -- 6.5124 6.5890 6.5442 IR Inten -- 0.7298 21.4191 18.6844 Dip. str. -- 0.9171 26.7907 23.3378 Rot. str. -- 2.1946 -8.1340 16.6366 E-M angle -- 39.1569 94.5678 67.3373 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.03 0.06 -0.01 -0.01 0.02 -0.44 -0.34 0.81 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 -0.07 0.02 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 6 0.00 0.00 0.00 -0.08 0.01 0.04 0.00 0.00 0.00 22 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 16 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 0.01 0.00 28 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.06 0.05 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.07 35 1 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 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.18 -0.06 -0.05 0.00 0.00 0.00 0.02 0.00 0.01 39 1 0.00 0.13 0.16 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 -0.46 0.78 -0.28 0.00 -0.01 0.00 0.04 -0.06 0.02 41 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.08 0.05 -0.45 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.85 -0.17 -0.15 -0.02 0.00 0.00 49 1 0.00 0.00 0.00 0.03 0.05 0.05 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 16 and mass 31.97207 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 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 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4290.88172******************** X 0.99994 -0.01074 -0.00367 Y 0.01085 0.99939 0.03332 Z 0.00331 -0.03336 0.99944 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02019 0.00823 0.00753 Rotational constants (GHZ): 0.42060 0.17152 0.15700 Zero-point vibrational energy 1227393.6 (Joules/Mol) 293.35410 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.54 72.95 112.82 170.88 195.55 (Kelvin) 229.25 234.50 254.37 273.88 296.32 301.09 308.08 340.00 354.97 365.32 385.24 394.26 425.24 427.77 444.24 475.05 505.74 521.26 536.30 570.65 584.98 593.27 620.50 626.39 666.10 672.53 700.17 729.21 747.72 780.68 798.08 833.15 905.13 920.42 954.04 971.74 978.12 987.54 1043.20 1099.20 1121.12 1135.05 1157.70 1187.60 1226.86 1255.46 1262.55 1276.94 1310.07 1320.16 1345.02 1362.64 1365.19 1390.94 1399.19 1402.04 1408.07 1410.79 1426.09 1442.15 1463.56 1477.10 1492.49 1521.14 1538.53 1549.03 1580.14 1600.30 1604.91 1627.41 1629.36 1665.78 1687.36 1694.35 1706.46 1716.02 1743.04 1763.22 1783.38 1800.32 1803.04 1820.82 1840.01 1841.20 1850.25 1870.61 1884.10 1893.97 1904.77 1916.72 1933.38 1940.36 1952.87 1964.85 1981.84 1990.69 1998.60 2008.22 2042.17 2044.16 2072.46 2123.88 2137.38 2142.51 2143.28 2148.62 2158.78 2163.12 2170.92 2182.08 2184.19 2185.35 2191.06 2199.16 2203.09 2223.93 2484.09 2502.92 4371.27 4378.20 4382.78 4384.27 4396.04 4401.44 4407.60 4409.41 4413.90 4417.24 4423.31 4423.76 4428.58 4430.41 4454.18 4456.18 4472.16 4476.10 4478.36 4484.20 4496.28 4497.19 4501.15 4515.15 4518.41 4524.03 4538.38 4567.93 4588.99 4595.37 Zero-point correction= 0.467490 (Hartree/Particle) Thermal correction to Energy= 0.489258 Thermal correction to Enthalpy= 0.490202 Thermal correction to Gibbs Free Energy= 0.419857 Sum of electronic and zero-point Energies= -1651.397511 Sum of electronic and thermal Energies= -1651.375742 Sum of electronic and thermal Enthalpies= -1651.374798 Sum of electronic and thermal Free Energies= -1651.445143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.014 91.477 148.054 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.606 Vibrational 305.237 85.515 69.995 Vibration 1 0.594 1.982 5.402 Vibration 2 0.595 1.977 4.790 Vibration 3 0.600 1.964 3.930 Vibration 4 0.609 1.934 3.120 Vibration 5 0.614 1.917 2.861 Vibration 6 0.621 1.892 2.558 Vibration 7 0.623 1.888 2.515 Vibration 8 0.628 1.871 2.362 Vibration 9 0.634 1.853 2.224 Vibration 10 0.640 1.831 2.079 Vibration 11 0.642 1.827 2.050 Vibration 12 0.644 1.819 2.008 Vibration 13 0.655 1.785 1.830 Vibration 14 0.661 1.768 1.754 Vibration 15 0.665 1.756 1.703 Vibration 16 0.673 1.732 1.611 Vibration 17 0.676 1.721 1.571 Vibration 18 0.690 1.682 1.442 Vibration 19 0.691 1.679 1.432 Vibration 20 0.698 1.657 1.369 Vibration 21 0.713 1.615 1.259 Vibration 22 0.728 1.572 1.159 Vibration 23 0.736 1.550 1.112 Vibration 24 0.744 1.528 1.068 Vibration 25 0.763 1.477 0.975 Vibration 26 0.771 1.456 0.939 Vibration 27 0.776 1.443 0.918 Vibration 28 0.792 1.402 0.855 Vibration 29 0.796 1.393 0.841 Vibration 30 0.821 1.332 0.758 Vibration 31 0.825 1.322 0.745 Vibration 32 0.843 1.280 0.692 Vibration 33 0.862 1.235 0.641 Vibration 34 0.875 1.206 0.611 Vibration 35 0.898 1.156 0.560 Vibration 36 0.910 1.129 0.535 Vibration 37 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.757948-193 -193.120360 -444.676063 Total V=0 0.811769D+22 21.909433 50.448333 Vib (Bot) 0.360856-208 -208.442667 -479.956977 Vib (Bot) 1 0.556113D+01 0.745163 1.715802 Vib (Bot) 2 0.407673D+01 0.610312 1.405296 Vib (Bot) 3 0.262699D+01 0.419458 0.965838 Vib (Bot) 4 0.172119D+01 0.235828 0.543015 Vib (Bot) 5 0.149772D+01 0.175432 0.403946 Vib (Bot) 6 0.126907D+01 0.103487 0.238287 Vib (Bot) 7 0.123922D+01 0.093147 0.214480 Vib (Bot) 8 0.113731D+01 0.055878 0.128664 Vib (Bot) 9 0.105126D+01 0.021708 0.049986 Vib (Bot) 10 0.965920D+00 -0.015059 -0.034674 Vib (Bot) 11 0.949363D+00 -0.022568 -0.051964 Vib (Bot) 12 0.926018D+00 -0.033380 -0.076861 Vib (Bot) 13 0.831143D+00 -0.080324 -0.184954 Vib (Bot) 14 0.792306D+00 -0.101107 -0.232808 Vib (Bot) 15 0.767222D+00 -0.115079 -0.264978 Vib (Bot) 16 0.722601D+00 -0.141102 -0.324898 Vib (Bot) 17 0.703810D+00 -0.152545 -0.351247 Vib (Bot) 18 0.645053D+00 -0.190404 -0.438422 Vib (Bot) 19 0.640616D+00 -0.193402 -0.445324 Vib (Bot) 20 0.612862D+00 -0.212637 -0.489616 Vib (Bot) 21 0.565831D+00 -0.247314 -0.569460 Vib (Bot) 22 0.524371D+00 -0.280362 -0.645556 Vib (Bot) 23 0.505146D+00 -0.296584 -0.682909 Vib (Bot) 24 0.487506D+00 -0.312020 -0.718454 Vib (Bot) 25 0.450493D+00 -0.346312 -0.797413 Vib (Bot) 26 0.436258D+00 -0.360257 -0.829522 Vib (Bot) 27 0.428310D+00 -0.368242 -0.847908 Vib (Bot) 28 0.403617D+00 -0.394031 -0.907290 Vib (Bot) 29 0.398535D+00 -0.399534 -0.919960 Vib (Bot) 30 0.366488D+00 -0.435940 -1.003788 Vib (Bot) 31 0.361632D+00 -0.441733 -1.017127 Vib (Bot) 32 0.341713D+00 -0.466338 -1.073784 Vib (Bot) 33 0.322311D+00 -0.491724 -1.132237 Vib (Bot) 34 0.310683D+00 -0.507683 -1.168984 Vib (Bot) 35 0.291273D+00 -0.535700 -1.233495 Vib (Bot) 36 0.281643D+00 -0.550300 -1.267114 Vib (Bot) 37 0.263394D+00 -0.579393 -1.334103 Vib (V=0) 0.386479D+07 6.587126 15.167419 Vib (V=0) 1 0.608357D+01 0.784158 1.805591 Vib (V=0) 2 0.460728D+01 0.663445 1.527638 Vib (V=0) 3 0.317415D+01 0.501627 1.155039 Vib (V=0) 4 0.229234D+01 0.360279 0.829574 Vib (V=0) 5 0.207898D+01 0.317850 0.731877 Vib (V=0) 6 0.186402D+01 0.270450 0.622734 Vib (V=0) 7 0.183629D+01 0.263940 0.607745 Vib (V=0) 8 0.174236D+01 0.241139 0.555243 Vib (V=0) 9 0.166410D+01 0.221181 0.509287 Vib (V=0) 10 0.158766D+01 0.200757 0.462260 Vib (V=0) 11 0.157298D+01 0.196724 0.452973 Vib (V=0) 12 0.155238D+01 0.190999 0.439791 Vib (V=0) 13 0.146995D+01 0.167302 0.385227 Vib (V=0) 14 0.143688D+01 0.157421 0.362476 Vib (V=0) 15 0.141577D+01 0.150992 0.347672 Vib (V=0) 16 0.137872D+01 0.139477 0.321157 Vib (V=0) 17 0.136334D+01 0.134603 0.309934 Vib (V=0) 18 0.131615D+01 0.119304 0.274707 Vib (V=0) 19 0.131264D+01 0.118147 0.272043 Vib (V=0) 20 0.129095D+01 0.110909 0.255377 Vib (V=0) 21 0.125509D+01 0.098676 0.227209 Vib (V=0) 22 0.122454D+01 0.087975 0.202569 Vib (V=0) 23 0.121075D+01 0.083056 0.191244 Vib (V=0) 24 0.119833D+01 0.078576 0.180927 Vib (V=0) 25 0.117301D+01 0.069302 0.159574 Vib (V=0) 26 0.116357D+01 0.065791 0.151490 Vib (V=0) 27 0.115837D+01 0.063847 0.147013 Vib (V=0) 28 0.114258D+01 0.057886 0.133287 Vib (V=0) 29 0.113940D+01 0.056676 0.130500 Vib (V=0) 30 0.111993D+01 0.049191 0.113267 Vib (V=0) 31 0.111707D+01 0.048081 0.110711 Vib (V=0) 32 0.110561D+01 0.043603 0.100400 Vib (V=0) 33 0.109488D+01 0.039367 0.090647 Vib (V=0) 34 0.108866D+01 0.036893 0.084950 Vib (V=0) 35 0.107865D+01 0.032882 0.075713 Vib (V=0) 36 0.107387D+01 0.030950 0.071266 Vib (V=0) 37 0.106513D+01 0.027404 0.063101 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.815503D+07 6.911426 15.914145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003015 0.000008255 0.000004446 2 6 0.000002220 0.000000105 -0.000007812 3 6 -0.000006374 0.000004887 0.000003227 4 6 0.000000907 0.000002604 -0.000003451 5 6 0.000001727 -0.000007054 -0.000009004 6 6 -0.000000572 0.000002819 0.000004833 7 6 -0.000003936 0.000002076 -0.000006099 8 1 -0.000003439 -0.000001264 0.000002114 9 6 0.000000069 -0.000003409 0.000000662 10 6 -0.000008379 -0.000017581 0.000007101 11 6 -0.000004714 -0.000002679 0.000000937 12 6 0.000010496 -0.000001582 -0.000000386 13 8 0.000000943 0.000006255 0.000003133 14 6 -0.000003970 -0.000000963 0.000000744 15 6 0.000001056 0.000001992 0.000000110 16 6 -0.000003812 0.000009712 -0.000006236 17 6 0.000003113 0.000003924 -0.000001523 18 6 0.000001464 0.000000412 0.000005107 19 6 -0.000004772 -0.000004267 -0.000004856 20 1 0.000000331 -0.000001643 0.000000935 21 6 0.000001996 -0.000007204 -0.000002326 22 16 0.000006657 0.000002909 0.000001647 23 6 -0.000005225 0.000002559 0.000002806 24 6 0.000007058 -0.000003980 -0.000000791 25 16 -0.000000106 0.000003077 0.000012067 26 1 0.000003126 0.000002655 -0.000001258 27 1 -0.000002096 -0.000000903 -0.000003839 28 1 0.000000545 -0.000002089 0.000000350 29 1 0.000001383 -0.000002133 -0.000001342 30 1 0.000003020 -0.000001998 0.000000523 31 1 0.000001818 -0.000002198 -0.000003905 32 1 0.000001845 -0.000001330 -0.000002292 33 1 -0.000006067 0.000001843 0.000000670 34 1 -0.000002120 0.000006201 0.000000120 35 1 -0.000001023 0.000001895 -0.000002867 36 1 0.000000701 0.000000279 -0.000004145 37 1 0.000000980 0.000000007 -0.000003174 38 1 -0.000000292 0.000001644 -0.000001006 39 1 -0.000001106 0.000002983 -0.000001580 40 1 -0.000002335 0.000002081 0.000000068 41 1 0.000005419 -0.000001389 -0.000000131 42 1 0.000000907 -0.000000572 0.000003060 43 1 0.000001926 -0.000002999 0.000000796 44 1 0.000002196 -0.000000753 0.000002291 45 1 0.000004842 -0.000001006 -0.000002486 46 1 0.000004534 0.000000380 0.000000967 47 1 0.000000008 -0.000000350 0.000001596 48 1 -0.000000761 -0.000000625 0.000003044 49 1 0.000002666 -0.000001990 0.000002782 50 1 -0.000001478 -0.000001528 0.000000744 51 1 -0.000002177 0.000000361 0.000000538 52 1 -0.000005566 0.000000230 0.000001227 53 1 -0.000000620 0.000001348 0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017581 RMS 0.000003766 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013347 RMS 0.000002381 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 --- 0.00163 0.00198 0.00230 0.00255 0.00353 Eigenvalues --- 0.00394 0.00479 0.00678 0.00807 0.00957 Eigenvalues --- 0.01128 0.01256 0.01672 0.01818 0.01973 Eigenvalues --- 0.02364 0.02635 0.02856 0.03093 0.03358 Eigenvalues --- 0.03448 0.03739 0.03789 0.03829 0.03920 Eigenvalues --- 0.03999 0.04009 0.04078 0.04122 0.04180 Eigenvalues --- 0.04235 0.04286 0.04326 0.04386 0.04489 Eigenvalues --- 0.04536 0.04587 0.04667 0.04679 0.04757 Eigenvalues --- 0.04772 0.04876 0.04916 0.05145 0.05165 Eigenvalues --- 0.05333 0.05450 0.06023 0.06064 0.06231 Eigenvalues --- 0.06414 0.06566 0.06843 0.06934 0.07009 Eigenvalues --- 0.07210 0.07298 0.07464 0.07601 0.07786 Eigenvalues --- 0.07981 0.08097 0.08248 0.08561 0.08937 Eigenvalues --- 0.09123 0.09194 0.09486 0.09628 0.09985 Eigenvalues --- 0.10114 0.10364 0.10396 0.10641 0.11443 Eigenvalues --- 0.11781 0.12035 0.12169 0.12557 0.12794 Eigenvalues --- 0.13096 0.13946 0.14345 0.15096 0.15321 Eigenvalues --- 0.15355 0.15526 0.15738 0.16453 0.16947 Eigenvalues --- 0.17115 0.17244 0.17533 0.17826 0.18776 Eigenvalues --- 0.19720 0.19939 0.20829 0.21776 0.21860 Eigenvalues --- 0.22092 0.22799 0.22999 0.23641 0.24171 Eigenvalues --- 0.24371 0.24786 0.25346 0.26114 0.26727 Eigenvalues --- 0.27001 0.27294 0.27490 0.27814 0.28951 Eigenvalues --- 0.29715 0.29828 0.30822 0.31940 0.32930 Eigenvalues --- 0.33042 0.33216 0.33251 0.33304 0.33318 Eigenvalues --- 0.33503 0.33536 0.33552 0.33674 0.33681 Eigenvalues --- 0.33763 0.33768 0.33885 0.33941 0.34041 Eigenvalues --- 0.34064 0.34138 0.34191 0.34293 0.34303 Eigenvalues --- 0.34345 0.34485 0.34724 0.35019 0.35085 Eigenvalues --- 0.35323 0.35574 0.36286 0.36679 0.38805 Eigenvalues --- 0.43586 0.59381 0.79329 Angle between quadratic step and forces= 73.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021603 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86992 0.00000 0.00000 -0.00001 -0.00001 2.86991 R2 2.94137 0.00000 0.00000 -0.00002 -0.00002 2.94136 R3 2.05645 0.00000 0.00000 -0.00001 -0.00001 2.05644 R4 2.07192 0.00000 0.00000 0.00000 0.00000 2.07192 R5 2.53051 0.00000 0.00000 -0.00001 -0.00001 2.53050 R6 2.88466 0.00000 0.00000 -0.00001 -0.00001 2.88465 R7 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R8 2.83657 0.00000 0.00000 0.00002 0.00002 2.83659 R9 2.95389 0.00000 0.00000 0.00002 0.00002 2.95391 R10 2.92275 0.00000 0.00000 0.00003 0.00003 2.92278 R11 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R12 2.06839 0.00000 0.00000 0.00000 0.00000 2.06839 R13 2.92779 0.00000 0.00000 0.00000 0.00000 2.92779 R14 2.06580 0.00000 0.00000 -0.00001 -0.00001 2.06579 R15 2.06444 0.00000 0.00000 0.00001 0.00001 2.06445 R16 2.96691 0.00000 0.00000 -0.00001 -0.00001 2.96691 R17 2.07256 0.00000 0.00000 0.00000 0.00000 2.07255 R18 2.92570 0.00000 0.00000 0.00000 0.00000 2.92570 R19 2.89816 0.00000 0.00000 0.00001 0.00001 2.89818 R20 2.99765 0.00001 0.00000 0.00003 0.00003 2.99768 R21 2.05945 0.00000 0.00000 0.00002 0.00002 2.05947 R22 2.06570 0.00000 0.00000 -0.00001 -0.00001 2.06569 R23 3.02685 0.00001 0.00000 0.00008 0.00008 3.02693 R24 2.99563 -0.00001 0.00000 -0.00005 -0.00005 2.99558 R25 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R26 2.96485 0.00001 0.00000 0.00002 0.00002 2.96486 R27 2.31640 0.00000 0.00000 0.00000 0.00000 2.31640 R28 2.91060 0.00000 0.00000 0.00003 0.00003 2.91063 R29 2.95621 0.00000 0.00000 -0.00001 -0.00001 2.95620 R30 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R31 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 R32 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R33 2.07077 0.00000 0.00000 0.00000 0.00000 2.07077 R34 2.07071 0.00000 0.00000 0.00000 0.00000 2.07071 R35 2.05695 0.00000 0.00000 0.00000 0.00000 2.05694 R36 2.90042 0.00001 0.00000 0.00001 0.00001 2.90043 R37 3.55942 0.00000 0.00000 -0.00007 -0.00007 3.55935 R38 3.57019 0.00000 0.00000 0.00005 0.00005 3.57024 R39 2.92324 0.00000 0.00000 -0.00002 -0.00002 2.92322 R40 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R41 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 R42 2.92306 -0.00001 0.00000 -0.00002 -0.00002 2.92304 R43 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R44 2.06845 0.00000 0.00000 0.00000 0.00000 2.06845 R45 2.06254 0.00000 0.00000 -0.00001 -0.00001 2.06253 R46 2.06741 0.00000 0.00000 0.00001 0.00001 2.06742 R47 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R48 2.05466 0.00000 0.00000 0.00000 0.00000 2.05466 R49 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R50 3.45755 0.00000 0.00000 0.00001 0.00001 3.45756 R51 2.87858 0.00000 0.00000 0.00001 0.00001 2.87859 R52 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 R53 2.06626 0.00000 0.00000 0.00000 0.00000 2.06626 R54 3.47303 0.00000 0.00000 -0.00003 -0.00003 3.47301 R55 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R56 2.06460 0.00000 0.00000 0.00000 0.00000 2.06461 A1 1.80523 0.00000 0.00000 0.00002 0.00002 1.80525 A2 1.96844 0.00000 0.00000 -0.00006 -0.00006 1.96838 A3 1.93564 0.00000 0.00000 0.00005 0.00005 1.93569 A4 1.96713 0.00000 0.00000 -0.00004 -0.00004 1.96709 A5 1.93954 0.00000 0.00000 0.00004 0.00004 1.93958 A6 1.85035 0.00000 0.00000 0.00000 0.00000 1.85035 A7 2.18966 0.00000 0.00000 -0.00002 -0.00002 2.18965 A8 1.86275 0.00000 0.00000 0.00001 0.00001 1.86276 A9 2.17303 0.00000 0.00000 0.00003 0.00003 2.17306 A10 2.06614 0.00000 0.00000 0.00001 0.00001 2.06615 A11 2.17542 0.00000 0.00000 0.00002 0.00002 2.17543 A12 2.03482 0.00000 0.00000 -0.00003 -0.00003 2.03479 A13 2.11982 0.00000 0.00000 0.00002 0.00002 2.11984 A14 1.88358 0.00000 0.00000 0.00000 0.00000 1.88358 A15 1.87102 0.00000 0.00000 -0.00001 -0.00001 1.87101 A16 1.80257 0.00000 0.00000 -0.00003 -0.00003 1.80254 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90532 A18 1.86738 0.00000 0.00000 0.00001 0.00001 1.86739 A19 1.82530 0.00000 0.00000 -0.00002 -0.00002 1.82527 A20 1.94045 0.00000 0.00000 -0.00002 -0.00002 1.94043 A21 1.96378 0.00000 0.00000 0.00002 0.00002 1.96380 A22 1.92529 0.00000 0.00000 -0.00002 -0.00002 1.92527 A23 1.95148 0.00000 0.00000 0.00002 0.00002 1.95151 A24 1.85920 0.00000 0.00000 0.00002 0.00002 1.85922 A25 1.96881 0.00000 0.00000 -0.00004 -0.00004 1.96878 A26 1.98955 0.00000 0.00000 0.00001 0.00001 1.98957 A27 1.84354 0.00000 0.00000 -0.00001 -0.00001 1.84353 A28 1.79849 0.00000 0.00000 0.00001 0.00001 1.79850 A29 1.93520 0.00000 0.00000 0.00001 0.00001 1.93521 A30 1.93072 0.00000 0.00000 0.00001 0.00001 1.93073 A31 1.67444 0.00000 0.00000 -0.00001 -0.00001 1.67443 A32 1.95916 0.00000 0.00000 -0.00004 -0.00004 1.95913 A33 2.03339 0.00000 0.00000 0.00003 0.00003 2.03342 A34 1.92628 0.00000 0.00000 0.00004 0.00004 1.92633 A35 1.99441 0.00000 0.00000 -0.00002 -0.00002 1.99439 A36 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A37 2.04745 0.00000 0.00000 0.00003 0.00003 2.04748 A38 1.90665 0.00000 0.00000 0.00000 0.00000 1.90664 A39 1.91589 0.00000 0.00000 -0.00006 -0.00006 1.91583 A40 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A41 1.85215 0.00000 0.00000 0.00001 0.00001 1.85216 A42 1.84349 0.00000 0.00000 0.00002 0.00002 1.84351 A43 2.11543 0.00000 0.00000 0.00003 0.00003 2.11545 A44 1.91030 0.00000 0.00000 0.00004 0.00004 1.91034 A45 1.83472 0.00000 0.00000 0.00000 0.00000 1.83473 A46 1.95706 0.00000 0.00000 -0.00001 -0.00001 1.95705 A47 1.80168 0.00000 0.00000 -0.00004 -0.00004 1.80165 A48 1.81120 0.00000 0.00000 -0.00003 -0.00003 1.81117 A49 2.17105 0.00000 0.00000 0.00000 0.00000 2.17105 A50 2.05242 0.00000 0.00000 -0.00003 -0.00003 2.05240 A51 2.03627 0.00001 0.00000 0.00002 0.00002 2.03630 A52 1.97980 0.00000 0.00000 0.00003 0.00003 1.97983 A53 1.91894 0.00000 0.00000 0.00003 0.00003 1.91896 A54 1.90054 0.00000 0.00000 -0.00003 -0.00003 1.90052 A55 2.01284 0.00000 0.00000 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0.00000 0.00000 0.00000 1.90087 A75 1.85422 0.00000 0.00000 0.00002 0.00002 1.85424 A76 1.95652 0.00000 0.00000 0.00000 0.00000 1.95653 A77 1.90847 0.00000 0.00000 0.00003 0.00003 1.90850 A78 1.88627 0.00000 0.00000 -0.00002 -0.00002 1.88625 A79 1.92526 0.00000 0.00000 0.00001 0.00001 1.92526 A80 1.94223 0.00000 0.00000 -0.00001 -0.00001 1.94222 A81 1.84104 0.00000 0.00000 -0.00001 -0.00001 1.84103 A82 1.98238 0.00000 0.00000 0.00000 0.00000 1.98238 A83 1.90894 0.00000 0.00000 -0.00001 -0.00001 1.90893 A84 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A85 1.89169 0.00000 0.00000 0.00002 0.00002 1.89170 A86 1.91972 0.00000 0.00000 -0.00001 -0.00001 1.91971 A87 1.86081 0.00000 0.00000 0.00000 0.00000 1.86081 A88 1.95900 0.00000 0.00000 0.00002 0.00002 1.95902 A89 1.91612 0.00000 0.00000 0.00001 0.00001 1.91613 A90 1.92778 0.00000 0.00000 -0.00005 -0.00005 1.92772 A91 1.90596 0.00000 0.00000 0.00002 0.00002 1.90599 A92 1.89444 0.00000 0.00000 0.00001 0.00001 1.89445 A93 1.85757 0.00000 0.00000 0.00000 0.00000 1.85757 A94 1.91823 0.00000 0.00000 0.00000 0.00000 1.91824 A95 1.96935 0.00000 0.00000 -0.00003 -0.00003 1.96933 A96 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A97 1.89386 0.00000 0.00000 0.00001 0.00001 1.89387 A98 1.88505 0.00000 0.00000 -0.00001 -0.00001 1.88504 A99 1.87614 0.00000 0.00000 0.00001 0.00001 1.87615 A100 1.66183 0.00000 0.00000 0.00007 0.00007 1.66190 A101 1.87626 0.00000 0.00000 0.00004 0.00004 1.87630 A102 1.87126 0.00000 0.00000 0.00001 0.00001 1.87127 A103 1.92555 0.00000 0.00000 -0.00002 -0.00002 1.92554 A104 1.94929 0.00000 0.00000 -0.00003 -0.00003 1.94926 A105 1.94094 0.00000 0.00000 0.00001 0.00001 1.94095 A106 1.89934 0.00000 0.00000 -0.00001 -0.00001 1.89933 A107 1.88822 0.00000 0.00000 0.00004 0.00004 1.88826 A108 1.94211 0.00000 0.00000 -0.00004 -0.00004 1.94207 A109 1.93475 0.00000 0.00000 -0.00001 -0.00001 1.93474 A110 1.87854 0.00000 0.00000 0.00005 0.00005 1.87860 A111 1.91369 0.00000 0.00000 -0.00003 -0.00003 1.91366 A112 1.90551 0.00000 0.00000 -0.00002 -0.00002 1.90550 A113 1.72831 0.00000 0.00000 0.00001 0.00001 1.72832 D1 -2.27639 0.00000 0.00000 -0.00013 -0.00013 -2.27653 D2 0.51775 0.00000 0.00000 -0.00006 -0.00006 0.51769 D3 -0.14605 0.00000 0.00000 -0.00021 -0.00021 -0.14626 D4 2.64809 0.00000 0.00000 -0.00013 -0.00013 2.64796 D5 1.92629 0.00000 0.00000 -0.00021 -0.00021 1.92608 D6 -1.56275 0.00000 0.00000 -0.00014 -0.00014 -1.56289 D7 0.03997 0.00000 0.00000 0.00007 0.00007 0.04004 D8 -2.03770 0.00000 0.00000 0.00012 0.00012 -2.03757 D9 2.16166 0.00000 0.00000 0.00010 0.00010 2.16176 D10 -2.09124 0.00000 0.00000 0.00015 0.00015 -2.09109 D11 2.11427 0.00000 0.00000 0.00021 0.00021 2.11448 D12 0.03045 0.00000 0.00000 0.00018 0.00018 0.03063 D13 2.11778 0.00000 0.00000 0.00016 0.00016 2.11794 D14 0.04011 0.00000 0.00000 0.00021 0.00021 0.04032 D15 -2.04372 0.00000 0.00000 0.00019 0.00019 -2.04353 D16 3.00117 0.00000 0.00000 0.00007 0.00007 3.00124 D17 -0.01073 0.00000 0.00000 0.00006 0.00006 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0.00000 0.00013 0.00013 -3.10464 D74 3.06584 0.00000 0.00000 -0.00002 -0.00002 3.06582 D75 -1.15742 0.00000 0.00000 -0.00003 -0.00003 -1.15744 D76 0.95838 0.00000 0.00000 -0.00002 -0.00002 0.95836 D77 1.13568 0.00000 0.00000 -0.00001 -0.00001 1.13566 D78 -3.08758 0.00000 0.00000 -0.00002 -0.00002 -3.08760 D79 -0.97179 0.00000 0.00000 -0.00001 -0.00001 -0.97180 D80 -1.00546 0.00000 0.00000 -0.00005 -0.00005 -1.00551 D81 1.05447 0.00000 0.00000 -0.00006 -0.00006 1.05441 D82 -3.11292 0.00000 0.00000 -0.00005 -0.00005 -3.11297 D83 -0.26099 0.00000 0.00000 0.00026 0.00026 -0.26073 D84 -2.58099 0.00000 0.00000 0.00021 0.00021 -2.58078 D85 1.76634 0.00000 0.00000 0.00022 0.00022 1.76657 D86 1.90337 0.00000 0.00000 0.00028 0.00028 1.90365 D87 -0.41663 0.00000 0.00000 0.00023 0.00023 -0.41640 D88 -2.35248 0.00000 0.00000 0.00024 0.00024 -2.35224 D89 -2.40882 0.00000 0.00000 0.00031 0.00031 -2.40851 D90 1.55437 0.00000 0.00000 0.00026 0.00026 1.55463 D91 -0.38149 0.00000 0.00000 0.00028 0.00028 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0.00000 0.00000 0.00014 0.00014 -2.24387 D111 -0.00893 0.00000 0.00000 0.00013 0.00013 -0.00880 D112 2.01561 0.00000 0.00000 0.00012 0.00012 2.01573 D113 1.13476 0.00000 0.00000 0.00015 0.00015 1.13492 D114 -2.91334 0.00000 0.00000 0.00014 0.00014 -2.91320 D115 -0.88880 0.00000 0.00000 0.00013 0.00013 -0.88867 D116 -1.09793 0.00000 0.00000 0.00010 0.00010 -1.09783 D117 1.02533 0.00000 0.00000 0.00015 0.00015 1.02547 D118 3.06850 0.00000 0.00000 0.00011 0.00011 3.06861 D119 2.92018 0.00000 0.00000 0.00011 0.00011 2.92029 D120 -1.23974 0.00000 0.00000 0.00015 0.00015 -1.23959 D121 0.80342 0.00000 0.00000 0.00012 0.00012 0.80355 D122 0.97636 0.00000 0.00000 0.00007 0.00007 0.97643 D123 3.09961 0.00000 0.00000 0.00012 0.00012 3.09973 D124 -1.14040 0.00000 0.00000 0.00009 0.00009 -1.14032 D125 -1.06898 0.00000 0.00000 -0.00006 -0.00006 -1.06903 D126 1.04733 0.00000 0.00000 -0.00006 -0.00006 1.04727 D127 3.14148 0.00000 0.00000 -0.00006 -0.00006 3.14142 D128 1.01324 0.00000 0.00000 0.00000 0.00000 1.01324 D129 3.12954 0.00000 0.00000 0.00000 0.00000 3.12954 D130 -1.05949 0.00000 0.00000 0.00000 0.00000 -1.05949 D131 3.12831 0.00000 0.00000 -0.00007 -0.00007 3.12825 D132 -1.03857 0.00000 0.00000 -0.00007 -0.00007 -1.03864 D133 1.05558 0.00000 0.00000 -0.00006 -0.00006 1.05552 D134 -1.04587 0.00000 0.00000 -0.00009 -0.00009 -1.04597 D135 3.09654 0.00000 0.00000 -0.00012 -0.00012 3.09642 D136 1.10083 0.00000 0.00000 -0.00011 -0.00011 1.10072 D137 1.17309 0.00000 0.00000 -0.00006 -0.00006 1.17303 D138 -0.96768 0.00000 0.00000 -0.00009 -0.00009 -0.96777 D139 -2.96339 0.00000 0.00000 -0.00008 -0.00008 -2.96347 D140 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11392 D141 1.02849 0.00000 0.00000 -0.00003 -0.00003 1.02846 D142 -0.96722 0.00000 0.00000 -0.00002 -0.00002 -0.96724 D143 -2.56203 0.00000 0.00000 0.00023 0.00023 -2.56181 D144 1.53088 0.00001 0.00000 0.00019 0.00019 1.53108 D145 -0.49659 0.00000 0.00000 0.00015 0.00015 -0.49644 D146 2.25289 0.00000 0.00000 -0.00013 -0.00013 2.25275 D147 -1.90566 -0.00001 0.00000 -0.00020 -0.00020 -1.90585 D148 0.09749 0.00000 0.00000 -0.00009 -0.00009 0.09740 D149 0.46443 0.00000 0.00000 0.00006 0.00006 0.46450 D150 -1.65123 0.00000 0.00000 0.00004 0.00004 -1.65119 D151 2.60702 0.00000 0.00000 0.00005 0.00005 2.60707 D152 2.59566 0.00000 0.00000 0.00010 0.00010 2.59577 D153 0.48000 0.00000 0.00000 0.00008 0.00008 0.48008 D154 -1.54494 0.00000 0.00000 0.00009 0.00009 -1.54485 D155 -1.65035 0.00000 0.00000 0.00009 0.00009 -1.65026 D156 2.51717 0.00000 0.00000 0.00007 0.00007 2.51724 D157 0.49223 0.00000 0.00000 0.00008 0.00008 0.49231 D158 0.59713 0.00000 0.00000 -0.00007 -0.00007 0.59706 D159 -1.53193 0.00000 0.00000 -0.00011 -0.00011 -1.53203 D160 2.73290 0.00000 0.00000 -0.00012 -0.00012 2.73279 D161 2.72242 0.00000 0.00000 -0.00006 -0.00006 2.72236 D162 0.59337 0.00000 0.00000 -0.00010 -0.00010 0.59327 D163 -1.42498 0.00000 0.00000 -0.00011 -0.00011 -1.42510 D164 -1.53260 0.00000 0.00000 -0.00006 -0.00006 -1.53266 D165 2.62154 0.00000 0.00000 -0.00010 -0.00010 2.62144 D166 0.60318 0.00000 0.00000 -0.00011 -0.00011 0.60307 D167 0.83961 0.00000 0.00000 -0.00018 -0.00018 0.83943 D168 2.93786 0.00000 0.00000 -0.00019 -0.00019 2.93767 D169 -1.27956 0.00000 0.00000 -0.00020 -0.00020 -1.27977 D170 -0.85612 0.00000 0.00000 0.00014 0.00014 -0.85598 D171 -2.91629 0.00000 0.00000 0.00007 0.00007 -2.91622 D172 1.24272 0.00000 0.00000 0.00012 0.00012 1.24285 D173 -2.90419 0.00000 0.00000 0.00012 0.00012 -2.90407 D174 1.31882 0.00000 0.00000 0.00005 0.00005 1.31887 D175 -0.80535 0.00000 0.00000 0.00010 0.00010 -0.80524 D176 1.25340 0.00000 0.00000 0.00015 0.00015 1.25355 D177 -0.80677 0.00000 0.00000 0.00008 0.00008 -0.80669 D178 -2.93094 0.00000 0.00000 0.00013 0.00013 -2.93081 D179 0.44949 0.00000 0.00000 -0.00002 -0.00002 0.44947 D180 2.54986 0.00000 0.00000 -0.00001 -0.00001 2.54985 D181 -1.66248 0.00000 0.00000 -0.00002 -0.00002 -1.66249 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001162 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.123194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5565 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5265 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(3,9) 1.501 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5631 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5467 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0932 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0945 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0932 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0925 -DE/DX = 0.0 ! ! R16 R(6,7) 1.57 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0967 -DE/DX = 0.0 ! ! R18 R(7,14) 1.5482 -DE/DX = 0.0 ! ! R19 R(7,15) 1.5336 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5863 -DE/DX = 0.0 ! ! R21 R(9,33) 1.0898 -DE/DX = 0.0 ! ! R22 R(9,34) 1.0931 -DE/DX = 0.0 ! ! R23 R(10,12) 1.6017 -DE/DX = 0.0 ! ! R24 R(10,16) 1.5852 -DE/DX = 0.0 ! ! R25 R(10,20) 1.0935 -DE/DX = 0.0 ! ! R26 R(11,12) 1.5689 -DE/DX = 0.0 ! ! R27 R(11,13) 1.2258 -DE/DX = 0.0 ! ! R28 R(12,19) 1.5402 -DE/DX = 0.0 ! ! R29 R(12,21) 1.5644 -DE/DX = 0.0 ! ! R30 R(14,35) 1.0948 -DE/DX = 0.0 ! ! R31 R(14,36) 1.0957 -DE/DX = 0.0 ! ! R32 R(14,37) 1.0917 -DE/DX = 0.0 ! ! R33 R(15,38) 1.0958 -DE/DX = 0.0 ! ! R34 R(15,39) 1.0958 -DE/DX = 0.0 ! ! R35 R(15,40) 1.0885 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5348 -DE/DX = 0.0 ! ! R37 R(16,22) 1.8836 -DE/DX = 0.0 ! ! R38 R(16,25) 1.8893 -DE/DX = 0.0 ! ! R39 R(17,18) 1.5469 -DE/DX = 0.0 ! ! R40 R(17,41) 1.0933 -DE/DX = 0.0 ! ! R41 R(17,42) 1.0943 -DE/DX = 0.0 ! ! R42 R(18,19) 1.5468 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0933 -DE/DX = 0.0 ! ! R44 R(18,44) 1.0946 -DE/DX = 0.0 ! ! R45 R(19,45) 1.0914 -DE/DX = 0.0 ! ! R46 R(19,46) 1.094 -DE/DX = 0.0 ! ! R47 R(21,47) 1.09 -DE/DX = 0.0 ! ! R48 R(21,48) 1.0873 -DE/DX = 0.0 ! ! R49 R(21,49) 1.0958 -DE/DX = 0.0 ! ! R50 R(22,23) 1.8297 -DE/DX = 0.0 ! ! R51 R(23,24) 1.5233 -DE/DX = 0.0 ! ! R52 R(23,50) 1.0937 -DE/DX = 0.0 ! ! R53 R(23,51) 1.0934 -DE/DX = 0.0 ! ! R54 R(24,25) 1.8379 -DE/DX = 0.0 ! ! R55 R(24,52) 1.0939 -DE/DX = 0.0 ! ! R56 R(24,53) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4323 -DE/DX = 0.0 ! ! A2 A(2,1,26) 112.7832 -DE/DX = 0.0 ! ! A3 A(2,1,27) 110.904 -DE/DX = 0.0 ! ! A4 A(5,1,26) 112.7085 -DE/DX = 0.0 ! ! A5 A(5,1,27) 111.1277 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.0173 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.4585 -DE/DX = 0.0 ! ! A8 A(1,2,7) 106.7277 -DE/DX = 0.0 ! ! A9 A(3,2,7) 124.5054 -DE/DX = 0.0 ! ! A10 A(2,3,8) 118.3812 -DE/DX = 0.0 ! ! A11 A(2,3,9) 124.6421 -DE/DX = 0.0 ! ! A12 A(8,3,9) 116.5865 -DE/DX = 0.0 ! ! A13 A(6,4,11) 121.4568 -DE/DX = 0.0 ! ! A14 A(6,4,28) 107.9211 -DE/DX = 0.0 ! ! A15 A(6,4,29) 107.2015 -DE/DX = 0.0 ! ! A16 A(11,4,28) 103.2797 -DE/DX = 0.0 ! ! A17 A(11,4,29) 109.1664 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.993 -DE/DX = 0.0 ! ! A19 A(1,5,6) 104.5819 -DE/DX = 0.0 ! ! A20 A(1,5,30) 111.1795 -DE/DX = 0.0 ! ! A21 A(1,5,31) 112.5165 -DE/DX = 0.0 ! ! A22 A(6,5,30) 110.311 -DE/DX = 0.0 ! ! A23 A(6,5,31) 111.8118 -DE/DX = 0.0 ! ! A24 A(30,5,31) 106.5242 -DE/DX = 0.0 ! ! A25 A(4,6,5) 112.8047 -DE/DX = 0.0 ! ! A26 A(4,6,7) 113.9929 -DE/DX = 0.0 ! ! A27 A(4,6,32) 105.6268 -DE/DX = 0.0 ! ! A28 A(5,6,7) 103.0461 -DE/DX = 0.0 ! ! A29 A(5,6,32) 110.8787 -DE/DX = 0.0 ! ! A30 A(7,6,32) 110.622 -DE/DX = 0.0 ! ! A31 A(2,7,6) 95.9385 -DE/DX = 0.0 ! ! A32 A(2,7,14) 112.2519 -DE/DX = 0.0 ! ! A33 A(2,7,15) 116.5046 -DE/DX = 0.0 ! ! A34 A(6,7,14) 110.3679 -DE/DX = 0.0 ! ! A35 A(6,7,15) 114.2712 -DE/DX = 0.0 ! ! A36 A(14,7,15) 107.2619 -DE/DX = 0.0 ! ! A37 A(3,9,10) 117.3101 -DE/DX = 0.0 ! ! A38 A(3,9,33) 109.2429 -DE/DX = 0.0 ! ! A39 A(3,9,34) 109.7724 -DE/DX = 0.0 ! ! A40 A(10,9,33) 108.1262 -DE/DX = 0.0 ! ! A41 A(10,9,34) 106.1202 -DE/DX = 0.0 ! ! A42 A(33,9,34) 105.6242 -DE/DX = 0.0 ! ! A43 A(9,10,12) 121.2051 -DE/DX = 0.0 ! ! A44 A(9,10,16) 109.4521 -DE/DX = 0.0 ! ! A45 A(9,10,20) 105.1219 -DE/DX = 0.0 ! ! A46 A(12,10,16) 112.1314 -DE/DX = 0.0 ! ! A47 A(12,10,20) 103.2289 -DE/DX = 0.0 ! ! A48 A(16,10,20) 103.7741 -DE/DX = 0.0 ! ! A49 A(4,11,12) 124.3918 -DE/DX = 0.0 ! ! A50 A(4,11,13) 117.5953 -DE/DX = 0.0 ! ! A51 A(12,11,13) 116.6698 -DE/DX = 0.0 ! ! A52 A(10,12,11) 113.4342 -DE/DX = 0.0 ! ! A53 A(10,12,19) 109.9469 -DE/DX = 0.0 ! ! A54 A(10,12,21) 108.8931 -DE/DX = 0.0 ! ! A55 A(11,12,19) 115.3272 -DE/DX = 0.0 ! ! A56 A(11,12,21) 100.2987 -DE/DX = 0.0 ! ! A57 A(19,12,21) 108.2605 -DE/DX = 0.0 ! ! A58 A(7,14,35) 109.7041 -DE/DX = 0.0 ! ! A59 A(7,14,36) 110.149 -DE/DX = 0.0 ! ! A60 A(7,14,37) 113.7096 -DE/DX = 0.0 ! ! A61 A(35,14,36) 107.898 -DE/DX = 0.0 ! ! A62 A(35,14,37) 107.4905 -DE/DX = 0.0 ! ! A63 A(36,14,37) 107.6925 -DE/DX = 0.0 ! ! A64 A(7,15,38) 109.613 -DE/DX = 0.0 ! ! A65 A(7,15,39) 110.2148 -DE/DX = 0.0 ! ! A66 A(7,15,40) 112.9189 -DE/DX = 0.0 ! ! A67 A(38,15,39) 107.4185 -DE/DX = 0.0 ! ! A68 A(38,15,40) 108.2326 -DE/DX = 0.0 ! ! A69 A(39,15,40) 108.2712 -DE/DX = 0.0 ! ! A70 A(10,16,17) 112.3477 -DE/DX = 0.0 ! ! A71 A(10,16,22) 115.0973 -DE/DX = 0.0 ! ! A72 A(10,16,25) 107.1058 -DE/DX = 0.0 ! ! A73 A(17,16,22) 106.8542 -DE/DX = 0.0 ! ! A74 A(17,16,25) 108.9118 -DE/DX = 0.0 ! ! A75 A(22,16,25) 106.239 -DE/DX = 0.0 ! ! A76 A(16,17,18) 112.1006 -DE/DX = 0.0 ! ! A77 A(16,17,41) 109.3474 -DE/DX = 0.0 ! ! A78 A(16,17,42) 108.0756 -DE/DX = 0.0 ! ! A79 A(18,17,41) 110.3092 -DE/DX = 0.0 ! ! A80 A(18,17,42) 111.2814 -DE/DX = 0.0 ! ! A81 A(41,17,42) 105.484 -DE/DX = 0.0 ! ! A82 A(17,18,19) 113.5819 -DE/DX = 0.0 ! ! A83 A(17,18,43) 109.3741 -DE/DX = 0.0 ! ! A84 A(17,18,44) 108.6588 -DE/DX = 0.0 ! ! A85 A(19,18,43) 108.3856 -DE/DX = 0.0 ! ! A86 A(19,18,44) 109.9918 -DE/DX = 0.0 ! ! A87 A(43,18,44) 106.6164 -DE/DX = 0.0 ! ! A88 A(12,19,18) 112.2426 -DE/DX = 0.0 ! ! A89 A(12,19,45) 109.7856 -DE/DX = 0.0 ! ! A90 A(12,19,46) 110.4536 -DE/DX = 0.0 ! ! A91 A(18,19,45) 109.2037 -DE/DX = 0.0 ! ! A92 A(18,19,46) 108.5437 -DE/DX = 0.0 ! ! A93 A(45,19,46) 106.4309 -DE/DX = 0.0 ! ! A94 A(12,21,47) 109.9066 -DE/DX = 0.0 ! ! A95 A(12,21,48) 112.8357 -DE/DX = 0.0 ! ! A96 A(12,21,49) 109.943 -DE/DX = 0.0 ! ! A97 A(47,21,48) 108.5102 -DE/DX = 0.0 ! ! A98 A(47,21,49) 108.0057 -DE/DX = 0.0 ! ! A99 A(48,21,49) 107.4949 -DE/DX = 0.0 ! ! A100 A(16,22,23) 95.2157 -DE/DX = 0.0 ! ! A101 A(22,23,24) 107.5019 -DE/DX = 0.0 ! ! A102 A(22,23,50) 107.215 -DE/DX = 0.0 ! ! A103 A(22,23,51) 110.3261 -DE/DX = 0.0 ! ! A104 A(24,23,50) 111.6861 -DE/DX = 0.0 ! ! A105 A(24,23,51) 111.2075 -DE/DX = 0.0 ! ! A106 A(50,23,51) 108.8242 -DE/DX = 0.0 ! ! A107 A(23,24,25) 108.187 -DE/DX = 0.0 ! ! A108 A(23,24,52) 111.2748 -DE/DX = 0.0 ! ! A109 A(23,24,53) 110.853 -DE/DX = 0.0 ! ! A110 A(25,24,52) 107.6326 -DE/DX = 0.0 ! ! A111 A(25,24,53) 109.6463 -DE/DX = 0.0 ! ! A112 A(52,24,53) 109.1779 -DE/DX = 0.0 ! ! A113 A(16,25,24) 99.0249 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -130.4278 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 29.6649 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -8.3683 -DE/DX = 0.0 ! ! D4 D(26,1,2,7) 151.7244 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 110.3686 -DE/DX = 0.0 ! ! D6 D(27,1,2,7) -89.5387 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 2.2903 -DE/DX = 0.0 ! ! D8 D(2,1,5,30) -116.7514 -DE/DX = 0.0 ! ! D9 D(2,1,5,31) 123.8542 -DE/DX = 0.0 ! ! D10 D(26,1,5,6) -119.8193 -DE/DX = 0.0 ! ! D11 D(26,1,5,30) 121.139 -DE/DX = 0.0 ! ! D12 D(26,1,5,31) 1.7446 -DE/DX = 0.0 ! ! D13 D(27,1,5,6) 121.3397 -DE/DX = 0.0 ! ! D14 D(27,1,5,30) 2.298 -DE/DX = 0.0 ! ! D15 D(27,1,5,31) -117.0964 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) 171.9545 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -0.6148 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) 15.2645 -DE/DX = 0.0 ! ! D19 D(7,2,3,9) -157.3048 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -48.0481 -DE/DX = 0.0 ! ! D21 D(1,2,7,14) 66.827 -DE/DX = 0.0 ! ! D22 D(1,2,7,15) -168.9576 -DE/DX = 0.0 ! ! D23 D(3,2,7,6) 112.2846 -DE/DX = 0.0 ! ! D24 D(3,2,7,14) -132.8404 -DE/DX = 0.0 ! ! D25 D(3,2,7,15) -8.6249 -DE/DX = 0.0 ! ! D26 D(2,3,9,10) 84.281 -DE/DX = 0.0 ! ! D27 D(2,3,9,33) -39.1621 -DE/DX = 0.0 ! ! D28 D(2,3,9,34) -154.5422 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -88.4091 -DE/DX = 0.0 ! ! D30 D(8,3,9,33) 148.1478 -DE/DX = 0.0 ! ! D31 D(8,3,9,34) 32.7677 -DE/DX = 0.0 ! ! D32 D(11,4,6,5) -76.1505 -DE/DX = 0.0 ! ! D33 D(11,4,6,7) 40.9256 -DE/DX = 0.0 ! ! D34 D(11,4,6,32) 162.5805 -DE/DX = 0.0 ! ! D35 D(28,4,6,5) 165.1083 -DE/DX = 0.0 ! ! D36 D(28,4,6,7) -77.8156 -DE/DX = 0.0 ! ! D37 D(28,4,6,32) 43.8392 -DE/DX = 0.0 ! ! D38 D(29,4,6,5) 50.169 -DE/DX = 0.0 ! ! D39 D(29,4,6,7) 167.2451 -DE/DX = 0.0 ! ! D40 D(29,4,6,32) -71.1 -DE/DX = 0.0 ! ! D41 D(6,4,11,12) 94.0335 -DE/DX = 0.0 ! ! D42 D(6,4,11,13) -99.6714 -DE/DX = 0.0 ! ! D43 D(28,4,11,12) -144.9679 -DE/DX = 0.0 ! ! D44 D(28,4,11,13) 21.3273 -DE/DX = 0.0 ! ! D45 D(29,4,11,12) -31.3934 -DE/DX = 0.0 ! ! D46 D(29,4,11,13) 134.9017 -DE/DX = 0.0 ! ! D47 D(1,5,6,4) 91.3668 -DE/DX = 0.0 ! ! D48 D(1,5,6,7) -32.0151 -DE/DX = 0.0 ! ! D49 D(1,5,6,32) -150.3957 -DE/DX = 0.0 ! ! D50 D(30,5,6,4) -149.0061 -DE/DX = 0.0 ! ! D51 D(30,5,6,7) 87.612 -DE/DX = 0.0 ! ! D52 D(30,5,6,32) -30.7686 -DE/DX = 0.0 ! ! D53 D(31,5,6,4) -30.6602 -DE/DX = 0.0 ! ! D54 D(31,5,6,7) -154.0422 -DE/DX = 0.0 ! ! D55 D(31,5,6,32) 87.5772 -DE/DX = 0.0 ! ! D56 D(4,6,7,2) -74.6898 -DE/DX = 0.0 ! ! D57 D(4,6,7,14) 168.904 -DE/DX = 0.0 ! ! D58 D(4,6,7,15) 47.9315 -DE/DX = 0.0 ! ! D59 D(5,6,7,2) 47.9 -DE/DX = 0.0 ! ! D60 D(5,6,7,14) -68.5062 -DE/DX = 0.0 ! ! D61 D(5,6,7,15) 170.5213 -DE/DX = 0.0 ! ! D62 D(32,6,7,2) 166.4599 -DE/DX = 0.0 ! ! D63 D(32,6,7,14) 50.0538 -DE/DX = 0.0 ! ! D64 D(32,6,7,15) -70.9187 -DE/DX = 0.0 ! ! D65 D(2,7,14,35) 71.7064 -DE/DX = 0.0 ! ! D66 D(2,7,14,36) -169.6655 -DE/DX = 0.0 ! ! D67 D(2,7,14,37) -48.688 -DE/DX = 0.0 ! ! D68 D(6,7,14,35) 177.4386 -DE/DX = 0.0 ! ! D69 D(6,7,14,36) -63.9332 -DE/DX = 0.0 ! ! D70 D(6,7,14,37) 57.0443 -DE/DX = 0.0 ! ! D71 D(15,7,14,35) -57.4957 -DE/DX = 0.0 ! ! D72 D(15,7,14,36) 61.1324 -DE/DX = 0.0 ! ! D73 D(15,7,14,37) -177.89 -DE/DX = 0.0 ! ! D74 D(2,7,15,38) 175.6598 -DE/DX = 0.0 ! ! D75 D(2,7,15,39) -66.3151 -DE/DX = 0.0 ! ! D76 D(2,7,15,40) 54.911 -DE/DX = 0.0 ! ! D77 D(6,7,15,38) 65.0695 -DE/DX = 0.0 ! ! D78 D(6,7,15,39) -176.9054 -DE/DX = 0.0 ! ! D79 D(6,7,15,40) -55.6794 -DE/DX = 0.0 ! ! D80 D(14,7,15,38) -57.6084 -DE/DX = 0.0 ! ! D81 D(14,7,15,39) 60.4167 -DE/DX = 0.0 ! ! D82 D(14,7,15,40) -178.3573 -DE/DX = 0.0 ! ! D83 D(3,9,10,12) -14.9536 -DE/DX = 0.0 ! ! D84 D(3,9,10,16) -147.8798 -DE/DX = 0.0 ! ! D85 D(3,9,10,20) 101.2039 -DE/DX = 0.0 ! ! D86 D(33,9,10,12) 109.0552 -DE/DX = 0.0 ! ! D87 D(33,9,10,16) -23.8711 -DE/DX = 0.0 ! ! D88 D(33,9,10,20) -134.7874 -DE/DX = 0.0 ! ! D89 D(34,9,10,12) -138.0152 -DE/DX = 0.0 ! ! D90 D(34,9,10,16) 89.0586 -DE/DX = 0.0 ! ! D91 D(34,9,10,20) -21.8577 -DE/DX = 0.0 ! ! D92 D(9,10,12,11) 27.8789 -DE/DX = 0.0 ! ! D93 D(9,10,12,19) -102.9124 -DE/DX = 0.0 ! ! D94 D(9,10,12,21) 138.6289 -DE/DX = 0.0 ! ! D95 D(16,10,12,11) 159.6897 -DE/DX = 0.0 ! ! D96 D(16,10,12,19) 28.8983 -DE/DX = 0.0 ! ! D97 D(16,10,12,21) -89.5603 -DE/DX = 0.0 ! ! D98 D(20,10,12,11) -89.232 -DE/DX = 0.0 ! ! D99 D(20,10,12,19) 139.9766 -DE/DX = 0.0 ! ! D100 D(20,10,12,21) 21.518 -DE/DX = 0.0 ! ! D101 D(9,10,16,17) 167.4911 -DE/DX = 0.0 ! ! D102 D(9,10,16,22) 44.8951 -DE/DX = 0.0 ! ! D103 D(9,10,16,25) -72.9599 -DE/DX = 0.0 ! ! D104 D(12,10,16,17) 30.031 -DE/DX = 0.0 ! ! D105 D(12,10,16,22) -92.565 -DE/DX = 0.0 ! ! D106 D(12,10,16,25) 149.58 -DE/DX = 0.0 ! ! D107 D(20,10,16,17) -80.7046 -DE/DX = 0.0 ! ! D108 D(20,10,16,22) 156.6993 -DE/DX = 0.0 ! ! D109 D(20,10,16,25) 38.8444 -DE/DX = 0.0 ! ! D110 D(4,11,12,10) -128.5726 -DE/DX = 0.0 ! ! D111 D(4,11,12,19) -0.5117 -DE/DX = 0.0 ! ! D112 D(4,11,12,21) 115.4859 -DE/DX = 0.0 ! ! D113 D(13,11,12,10) 65.0171 -DE/DX = 0.0 ! ! D114 D(13,11,12,19) -166.922 -DE/DX = 0.0 ! ! D115 D(13,11,12,21) -50.9243 -DE/DX = 0.0 ! ! D116 D(10,12,19,18) -62.9067 -DE/DX = 0.0 ! ! D117 D(10,12,19,45) 58.7471 -DE/DX = 0.0 ! ! D118 D(10,12,19,46) 175.812 -DE/DX = 0.0 ! ! D119 D(11,12,19,18) 167.3142 -DE/DX = 0.0 ! ! D120 D(11,12,19,45) -71.0321 -DE/DX = 0.0 ! ! D121 D(11,12,19,46) 46.0329 -DE/DX = 0.0 ! ! D122 D(21,12,19,18) 55.941 -DE/DX = 0.0 ! ! D123 D(21,12,19,45) 177.5948 -DE/DX = 0.0 ! ! D124 D(21,12,19,46) -65.3403 -DE/DX = 0.0 ! ! D125 D(10,12,21,47) -61.2478 -DE/DX = 0.0 ! ! D126 D(10,12,21,48) 60.0076 -DE/DX = 0.0 ! ! D127 D(10,12,21,49) 179.9935 -DE/DX = 0.0 ! ! D128 D(11,12,21,47) 58.0542 -DE/DX = 0.0 ! ! D129 D(11,12,21,48) 179.3095 -DE/DX = 0.0 ! ! D130 D(11,12,21,49) -60.7045 -DE/DX = 0.0 ! ! D131 D(19,12,21,47) 179.2392 -DE/DX = 0.0 ! ! D132 D(19,12,21,48) -59.5055 -DE/DX = 0.0 ! ! D133 D(19,12,21,49) 60.4805 -DE/DX = 0.0 ! ! D134 D(10,16,17,18) -59.9242 -DE/DX = 0.0 ! ! D135 D(10,16,17,41) 177.4185 -DE/DX = 0.0 ! ! D136 D(10,16,17,42) 63.0731 -DE/DX = 0.0 ! ! D137 D(22,16,17,18) 67.2131 -DE/DX = 0.0 ! ! D138 D(22,16,17,41) -55.4443 -DE/DX = 0.0 ! ! D139 D(22,16,17,42) -169.7897 -DE/DX = 0.0 ! ! D140 D(25,16,17,18) -178.4148 -DE/DX = 0.0 ! ! D141 D(25,16,17,41) 58.9279 -DE/DX = 0.0 ! ! D142 D(25,16,17,42) -55.4175 -DE/DX = 0.0 ! ! D143 D(10,16,22,23) -146.7937 -DE/DX = 0.0 ! ! D144 D(17,16,22,23) 87.7132 -DE/DX = 0.0 ! ! D145 D(25,16,22,23) -28.4526 -DE/DX = 0.0 ! ! D146 D(10,16,25,24) 129.0809 -DE/DX = 0.0 ! ! D147 D(17,16,25,24) -109.1861 -DE/DX = 0.0 ! ! D148 D(22,16,25,24) 5.5857 -DE/DX = 0.0 ! ! D149 D(16,17,18,19) 26.6102 -DE/DX = 0.0 ! ! D150 D(16,17,18,43) -94.6087 -DE/DX = 0.0 ! ! D151 D(16,17,18,44) 149.3711 -DE/DX = 0.0 ! ! D152 D(41,17,18,19) 148.7206 -DE/DX = 0.0 ! ! D153 D(41,17,18,43) 27.5018 -DE/DX = 0.0 ! ! D154 D(41,17,18,44) -88.5185 -DE/DX = 0.0 ! ! D155 D(42,17,18,19) -94.5579 -DE/DX = 0.0 ! ! D156 D(42,17,18,43) 144.2232 -DE/DX = 0.0 ! ! D157 D(42,17,18,44) 28.203 -DE/DX = 0.0 ! ! D158 D(17,18,19,12) 34.2128 -DE/DX = 0.0 ! ! D159 D(17,18,19,45) -87.7729 -DE/DX = 0.0 ! ! D160 D(17,18,19,46) 156.5838 -DE/DX = 0.0 ! ! D161 D(43,18,19,12) 155.9834 -DE/DX = 0.0 ! ! D162 D(43,18,19,45) 33.9977 -DE/DX = 0.0 ! ! D163 D(43,18,19,46) -81.6456 -DE/DX = 0.0 ! ! D164 D(44,18,19,12) -87.8112 -DE/DX = 0.0 ! ! D165 D(44,18,19,45) 150.203 -DE/DX = 0.0 ! ! D166 D(44,18,19,46) 34.5598 -DE/DX = 0.0 ! ! D167 D(16,22,23,24) 48.1062 -DE/DX = 0.0 ! ! D168 D(16,22,23,50) 168.3269 -DE/DX = 0.0 ! ! D169 D(16,22,23,51) -73.3135 -DE/DX = 0.0 ! ! D170 D(22,23,24,25) -49.0518 -DE/DX = 0.0 ! ! D171 D(22,23,24,52) -167.0913 -DE/DX = 0.0 ! ! D172 D(22,23,24,53) 71.2028 -DE/DX = 0.0 ! ! D173 D(50,23,24,25) -166.3976 -DE/DX = 0.0 ! ! D174 D(50,23,24,52) 75.563 -DE/DX = 0.0 ! ! D175 D(50,23,24,53) -46.1429 -DE/DX = 0.0 ! ! D176 D(51,23,24,25) 71.8148 -DE/DX = 0.0 ! ! D177 D(51,23,24,52) -46.2247 -DE/DX = 0.0 ! ! D178 D(51,23,24,53) -167.9306 -DE/DX = 0.0 ! ! D179 D(23,24,25,16) 25.7536 -DE/DX = 0.0 ! ! D180 D(52,24,25,16) 146.0963 -DE/DX = 0.0 ! ! D181 D(53,24,25,16) -95.2529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\26-N ov-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq\\17\\0,1\C,4.209729518,-4.7813924574,4.7487911349\C,5.2212 965418,-4.5699107571,5.8616486932\C,5.9343425763,-5.5344690105,6.45691 76353\C,7.2153518679,-3.7574029114,3.8245898067\C,4.6271814172,-3.7330 441979,3.676682177\C,5.8900639133,-3.0552016864,4.2649376629\C,5.62780 84453,-3.0993675177,5.8122725742\H,6.7202710682,-5.2440097141,7.146485 4915\C,5.8376149393,-6.9952232717,6.1252826359\C,6.7022802149,-7.52324 03545,4.9046818784\C,7.6672437623,-5.0959574405,4.4540331343\C,7.35450 56301,-6.5096720881,3.8497621587\O,8.5175073469,-5.050352042,5.3358092 305\C,4.4597047912,-2.1552632105,6.1879932113\C,6.8341402835,-2.693652 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File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:22:57 2013.