Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90170/Gau-26484.inp" -scrdir="/home/scan-user-1/run/90170/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26485. 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 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6686108.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=benzene) Freq NMR EmpiricalD ispersion=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=12,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=12/2; 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=12,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=12/2; 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; ------------------ 18_nmr_jq411_twist ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.61315 -5.1492 4.26215 C 5.28014 -6.42466 3.76031 C 4.22203 -7.03761 2.83361 C 3.11509 -5.96926 2.75705 C 3.10952 -5.37284 4.20371 C 3.39105 -4.94041 1.59783 C 5.16186 -3.92185 4.31034 C 6.49308 -3.55698 3.71682 C 4.83997 -4.43437 1.37071 C 6.39345 -2.58519 2.48618 C 7.79511 -2.29769 1.81677 C 8.03427 -3.20695 0.60331 C 6.98644 -3.08389 -0.50021 C 5.6267 -2.56711 -0.03747 C 5.22598 -2.91974 1.42655 C 4.03001 -1.98907 1.72702 C 2.16484 -4.17024 4.35024 C 2.6566 -6.38995 5.27963 O 5.70681 -5.25242 1.03373 S 9.27112 -2.54662 2.9406 C 9.93136 -0.86244 2.91215 C 9.63012 -0.26017 1.56139 S 7.86542 -0.50807 1.28201 H 6.2218 -6.27701 3.23193 H 5.49012 -7.09585 4.60046 H 3.83411 -7.9659 3.27027 H 4.62388 -7.31396 1.85418 H 2.14987 -6.44803 2.54835 H 2.68397 -4.11511 1.65819 H 3.13325 -5.44329 0.65423 H 4.56292 -3.07321 4.63268 H 7.05347 -3.06719 4.52281 H 7.06923 -4.44025 3.43292 H 6.09923 -1.63675 2.96406 H 8.05274 -4.25246 0.9398 H 9.02175 -3.0345 0.15268 H 6.87017 -4.05944 -0.98841 H 7.35997 -2.41593 -1.28722 H 5.61243 -1.47858 -0.17541 H 4.8642 -2.94019 -0.73613 H 3.19646 -2.15211 1.03581 H 3.66354 -2.10488 2.74451 H 4.31757 -0.93503 1.62573 H 2.35773 -3.36943 3.6419 H 1.12378 -4.4786 4.19722 H 2.23636 -3.73395 5.35357 H 3.27139 -7.29282 5.33206 H 2.69016 -5.93558 6.27739 H 1.62595 -6.71396 5.09399 H 9.47365 -0.28526 3.72354 H 11.00974 -0.88969 3.09572 H 9.86241 0.8088 1.54887 H 10.20481 -0.73815 0.76084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5243 estimate D2E/DX2 ! ! R2 R(1,5) 1.5213 estimate D2E/DX2 ! ! R3 R(1,7) 1.3453 estimate D2E/DX2 ! ! R4 R(2,3) 1.5343 estimate D2E/DX2 ! ! R5 R(2,24) 1.0898 estimate D2E/DX2 ! ! R6 R(2,25) 1.0956 estimate D2E/DX2 ! ! R7 R(3,4) 1.5403 estimate D2E/DX2 ! ! R8 R(3,26) 1.0968 estimate D2E/DX2 ! ! R9 R(3,27) 1.0941 estimate D2E/DX2 ! ! R10 R(4,5) 1.5648 estimate D2E/DX2 ! ! R11 R(4,6) 1.5743 estimate D2E/DX2 ! ! R12 R(4,28) 1.0975 estimate D2E/DX2 ! ! R13 R(5,17) 1.5363 estimate D2E/DX2 ! ! R14 R(5,18) 1.5483 estimate D2E/DX2 ! ! R15 R(6,9) 1.5515 estimate D2E/DX2 ! ! R16 R(6,29) 1.0885 estimate D2E/DX2 ! ! R17 R(6,30) 1.0999 estimate D2E/DX2 ! ! R18 R(7,8) 1.5025 estimate D2E/DX2 ! ! R19 R(7,31) 1.0876 estimate D2E/DX2 ! ! R20 R(8,10) 1.5712 estimate D2E/DX2 ! ! R21 R(8,32) 1.0971 estimate D2E/DX2 ! ! R22 R(8,33) 1.0921 estimate D2E/DX2 ! ! R23 R(9,15) 1.564 estimate D2E/DX2 ! ! R24 R(9,19) 1.2386 estimate D2E/DX2 ! ! R25 R(10,11) 1.5797 estimate D2E/DX2 ! ! R26 R(10,15) 1.6117 estimate D2E/DX2 ! ! R27 R(10,34) 1.102 estimate D2E/DX2 ! ! R28 R(11,12) 1.5351 estimate D2E/DX2 ! ! R29 R(11,20) 1.8718 estimate D2E/DX2 ! ! R30 R(11,23) 1.8691 estimate D2E/DX2 ! ! R31 R(12,13) 1.5267 estimate D2E/DX2 ! ! R32 R(12,35) 1.0985 estimate D2E/DX2 ! ! R33 R(12,36) 1.0991 estimate D2E/DX2 ! ! R34 R(13,14) 1.5265 estimate D2E/DX2 ! ! R35 R(13,37) 1.0971 estimate D2E/DX2 ! ! R36 R(13,38) 1.0978 estimate D2E/DX2 ! ! R37 R(14,15) 1.5583 estimate D2E/DX2 ! ! R38 R(14,39) 1.0973 estimate D2E/DX2 ! ! R39 R(14,40) 1.0994 estimate D2E/DX2 ! ! R40 R(15,16) 1.5449 estimate D2E/DX2 ! ! R41 R(16,41) 1.0951 estimate D2E/DX2 ! ! R42 R(16,42) 1.0877 estimate D2E/DX2 ! ! R43 R(16,43) 1.0972 estimate D2E/DX2 ! ! R44 R(17,44) 1.0864 estimate D2E/DX2 ! ! R45 R(17,45) 1.0965 estimate D2E/DX2 ! ! R46 R(17,46) 1.0964 estimate D2E/DX2 ! ! R47 R(18,47) 1.0936 estimate D2E/DX2 ! ! R48 R(18,48) 1.0969 estimate D2E/DX2 ! ! R49 R(18,49) 1.0962 estimate D2E/DX2 ! ! R50 R(20,21) 1.8092 estimate D2E/DX2 ! ! R51 R(21,22) 1.5093 estimate D2E/DX2 ! ! R52 R(21,50) 1.0959 estimate D2E/DX2 ! ! R53 R(21,51) 1.0942 estimate D2E/DX2 ! ! R54 R(22,23) 1.8038 estimate D2E/DX2 ! ! R55 R(22,52) 1.094 estimate D2E/DX2 ! ! R56 R(22,53) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.2676 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.6348 estimate D2E/DX2 ! ! A3 A(5,1,7) 122.5908 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.3773 estimate D2E/DX2 ! ! A5 A(1,2,24) 115.1087 estimate D2E/DX2 ! ! A6 A(1,2,25) 110.1206 estimate D2E/DX2 ! ! A7 A(3,2,24) 110.9266 estimate D2E/DX2 ! ! A8 A(3,2,25) 110.5228 estimate D2E/DX2 ! ! A9 A(24,2,25) 106.8085 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.391 estimate D2E/DX2 ! ! A11 A(2,3,26) 109.9735 estimate D2E/DX2 ! ! A12 A(2,3,27) 112.8477 estimate D2E/DX2 ! ! A13 A(4,3,26) 110.6501 estimate D2E/DX2 ! ! A14 A(4,3,27) 113.243 estimate D2E/DX2 ! ! A15 A(26,3,27) 105.8146 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.766 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.3403 estimate D2E/DX2 ! ! A18 A(3,4,28) 109.8112 estimate D2E/DX2 ! ! A19 A(5,4,6) 115.6122 estimate D2E/DX2 ! ! A20 A(5,4,28) 109.8133 estimate D2E/DX2 ! ! A21 A(6,4,28) 107.412 estimate D2E/DX2 ! ! A22 A(1,5,4) 95.0502 estimate D2E/DX2 ! ! A23 A(1,5,17) 119.2772 estimate D2E/DX2 ! ! A24 A(1,5,18) 111.0392 estimate D2E/DX2 ! ! A25 A(4,5,17) 112.8757 estimate D2E/DX2 ! ! A26 A(4,5,18) 113.1474 estimate D2E/DX2 ! ! A27 A(17,5,18) 105.55 estimate D2E/DX2 ! ! A28 A(4,6,9) 118.9899 estimate D2E/DX2 ! ! A29 A(4,6,29) 109.9267 estimate D2E/DX2 ! ! A30 A(4,6,30) 106.9672 estimate D2E/DX2 ! ! A31 A(9,6,29) 111.5609 estimate D2E/DX2 ! ! A32 A(9,6,30) 104.0304 estimate D2E/DX2 ! ! A33 A(29,6,30) 104.0038 estimate D2E/DX2 ! ! A34 A(1,7,8) 124.665 estimate D2E/DX2 ! ! A35 A(1,7,31) 119.8607 estimate D2E/DX2 ! ! A36 A(8,7,31) 114.5518 estimate D2E/DX2 ! ! A37 A(7,8,10) 113.7912 estimate D2E/DX2 ! ! A38 A(7,8,32) 105.7107 estimate D2E/DX2 ! ! A39 A(7,8,33) 111.9438 estimate D2E/DX2 ! ! A40 A(10,8,32) 109.3711 estimate D2E/DX2 ! ! A41 A(10,8,33) 109.2726 estimate D2E/DX2 ! ! A42 A(32,8,33) 106.4144 estimate D2E/DX2 ! ! A43 A(6,9,15) 122.7606 estimate D2E/DX2 ! ! A44 A(6,9,19) 118.5547 estimate D2E/DX2 ! ! A45 A(15,9,19) 118.4622 estimate D2E/DX2 ! ! A46 A(8,10,11) 112.8428 estimate D2E/DX2 ! ! A47 A(8,10,15) 115.6251 estimate D2E/DX2 ! ! A48 A(8,10,34) 102.0978 estimate D2E/DX2 ! ! A49 A(11,10,15) 113.6968 estimate D2E/DX2 ! ! A50 A(11,10,34) 105.3085 estimate D2E/DX2 ! ! A51 A(15,10,34) 105.6847 estimate D2E/DX2 ! ! A52 A(10,11,12) 111.4332 estimate D2E/DX2 ! ! A53 A(10,11,20) 114.9013 estimate D2E/DX2 ! ! A54 A(10,11,23) 109.2003 estimate D2E/DX2 ! ! A55 A(12,11,20) 105.8421 estimate D2E/DX2 ! ! A56 A(12,11,23) 109.5791 estimate D2E/DX2 ! ! A57 A(20,11,23) 105.6314 estimate D2E/DX2 ! ! A58 A(11,12,13) 114.6265 estimate D2E/DX2 ! ! A59 A(11,12,35) 108.9193 estimate D2E/DX2 ! ! A60 A(11,12,36) 111.7869 estimate D2E/DX2 ! ! A61 A(13,12,35) 108.0394 estimate D2E/DX2 ! ! A62 A(13,12,36) 107.9174 estimate D2E/DX2 ! ! A63 A(35,12,36) 105.0601 estimate D2E/DX2 ! ! A64 A(12,13,14) 114.8057 estimate D2E/DX2 ! ! A65 A(12,13,37) 108.8273 estimate D2E/DX2 ! ! A66 A(12,13,38) 109.4941 estimate D2E/DX2 ! ! A67 A(14,13,37) 109.9709 estimate D2E/DX2 ! ! A68 A(14,13,38) 108.3267 estimate D2E/DX2 ! ! A69 A(37,13,38) 104.9577 estimate D2E/DX2 ! ! A70 A(13,14,15) 115.9293 estimate D2E/DX2 ! ! A71 A(13,14,39) 108.0177 estimate D2E/DX2 ! ! A72 A(13,14,40) 108.0756 estimate D2E/DX2 ! ! A73 A(15,14,39) 109.8302 estimate D2E/DX2 ! ! A74 A(15,14,40) 109.9925 estimate D2E/DX2 ! ! A75 A(39,14,40) 104.3426 estimate D2E/DX2 ! ! A76 A(9,15,10) 113.7819 estimate D2E/DX2 ! ! A77 A(9,15,14) 104.4223 estimate D2E/DX2 ! ! A78 A(9,15,16) 113.532 estimate D2E/DX2 ! ! A79 A(10,15,14) 112.6082 estimate D2E/DX2 ! ! A80 A(10,15,16) 107.9289 estimate D2E/DX2 ! ! A81 A(14,15,16) 104.2098 estimate D2E/DX2 ! ! A82 A(15,16,41) 112.1361 estimate D2E/DX2 ! ! A83 A(15,16,42) 112.249 estimate D2E/DX2 ! ! A84 A(15,16,43) 110.9684 estimate D2E/DX2 ! ! A85 A(41,16,42) 108.5518 estimate D2E/DX2 ! ! A86 A(41,16,43) 106.5136 estimate D2E/DX2 ! ! A87 A(42,16,43) 106.0779 estimate D2E/DX2 ! ! A88 A(5,17,44) 113.9324 estimate D2E/DX2 ! ! A89 A(5,17,45) 110.5102 estimate D2E/DX2 ! ! A90 A(5,17,46) 111.0183 estimate D2E/DX2 ! ! A91 A(44,17,45) 106.5517 estimate D2E/DX2 ! ! A92 A(44,17,46) 106.9629 estimate D2E/DX2 ! ! A93 A(45,17,46) 107.5503 estimate D2E/DX2 ! ! A94 A(5,18,47) 114.2818 estimate D2E/DX2 ! ! A95 A(5,18,48) 110.551 estimate D2E/DX2 ! ! A96 A(5,18,49) 110.5802 estimate D2E/DX2 ! ! A97 A(47,18,48) 106.3316 estimate D2E/DX2 ! ! A98 A(47,18,49) 107.0169 estimate D2E/DX2 ! ! A99 A(48,18,49) 107.7733 estimate D2E/DX2 ! ! A100 A(11,20,21) 98.8896 estimate D2E/DX2 ! ! A101 A(20,21,22) 108.222 estimate D2E/DX2 ! ! A102 A(20,21,50) 109.0395 estimate D2E/DX2 ! ! A103 A(20,21,51) 109.5013 estimate D2E/DX2 ! ! A104 A(22,21,50) 111.6595 estimate D2E/DX2 ! ! A105 A(22,21,51) 110.9021 estimate D2E/DX2 ! ! A106 A(50,21,51) 107.4885 estimate D2E/DX2 ! ! A107 A(21,22,23) 106.2026 estimate D2E/DX2 ! ! A108 A(21,22,52) 110.9635 estimate D2E/DX2 ! ! A109 A(21,22,53) 112.0409 estimate D2E/DX2 ! ! A110 A(23,22,52) 109.892 estimate D2E/DX2 ! ! A111 A(23,22,53) 109.8858 estimate D2E/DX2 ! ! A112 A(52,22,53) 107.8573 estimate D2E/DX2 ! ! A113 A(11,23,22) 97.1273 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 26.3857 estimate D2E/DX2 ! ! D2 D(5,1,2,24) 147.5096 estimate D2E/DX2 ! ! D3 D(5,1,2,25) -91.7074 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -132.6913 estimate D2E/DX2 ! ! D5 D(7,1,2,24) -11.5674 estimate D2E/DX2 ! ! D6 D(7,1,2,25) 109.2156 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -46.8143 estimate D2E/DX2 ! ! D8 D(2,1,5,17) -166.6122 estimate D2E/DX2 ! ! D9 D(2,1,5,18) 70.3671 estimate D2E/DX2 ! ! D10 D(7,1,5,4) 113.3013 estimate D2E/DX2 ! ! D11 D(7,1,5,17) -6.4966 estimate D2E/DX2 ! ! D12 D(7,1,5,18) -129.5173 estimate D2E/DX2 ! ! D13 D(2,1,7,8) 7.7814 estimate D2E/DX2 ! ! D14 D(2,1,7,31) 176.1731 estimate D2E/DX2 ! ! D15 D(5,1,7,8) -148.3431 estimate D2E/DX2 ! ! D16 D(5,1,7,31) 20.0486 estimate D2E/DX2 ! ! D17 D(1,2,3,4) 6.6717 estimate D2E/DX2 ! ! D18 D(1,2,3,26) -112.0556 estimate D2E/DX2 ! ! D19 D(1,2,3,27) 130.0535 estimate D2E/DX2 ! ! D20 D(24,2,3,4) -117.2399 estimate D2E/DX2 ! ! D21 D(24,2,3,26) 124.0328 estimate D2E/DX2 ! ! D22 D(24,2,3,27) 6.1419 estimate D2E/DX2 ! ! D23 D(25,2,3,4) 124.484 estimate D2E/DX2 ! ! D24 D(25,2,3,26) 5.7567 estimate D2E/DX2 ! ! D25 D(25,2,3,27) -112.1342 estimate D2E/DX2 ! ! D26 D(2,3,4,5) -36.1171 estimate D2E/DX2 ! ! D27 D(2,3,4,6) 88.2422 estimate D2E/DX2 ! ! D28 D(2,3,4,28) -152.927 estimate D2E/DX2 ! ! D29 D(26,3,4,5) 82.1489 estimate D2E/DX2 ! ! D30 D(26,3,4,6) -153.4918 estimate D2E/DX2 ! ! D31 D(26,3,4,28) -34.661 estimate D2E/DX2 ! ! D32 D(27,3,4,5) -159.2424 estimate D2E/DX2 ! ! D33 D(27,3,4,6) -34.8831 estimate D2E/DX2 ! ! D34 D(27,3,4,28) 83.9477 estimate D2E/DX2 ! ! D35 D(3,4,5,1) 49.5956 estimate D2E/DX2 ! ! D36 D(3,4,5,17) 174.3552 estimate D2E/DX2 ! ! D37 D(3,4,5,18) -65.8555 estimate D2E/DX2 ! ! D38 D(6,4,5,1) -71.898 estimate D2E/DX2 ! ! D39 D(6,4,5,17) 52.8617 estimate D2E/DX2 ! ! D40 D(6,4,5,18) 172.651 estimate D2E/DX2 ! ! D41 D(28,4,5,1) 166.404 estimate D2E/DX2 ! ! D42 D(28,4,5,17) -68.8364 estimate D2E/DX2 ! ! D43 D(28,4,5,18) 50.9529 estimate D2E/DX2 ! ! D44 D(3,4,6,9) -41.0934 estimate D2E/DX2 ! ! D45 D(3,4,6,29) -171.4656 estimate D2E/DX2 ! ! D46 D(3,4,6,30) 76.2182 estimate D2E/DX2 ! ! D47 D(5,4,6,9) 75.6746 estimate D2E/DX2 ! ! D48 D(5,4,6,29) -54.6976 estimate D2E/DX2 ! ! D49 D(5,4,6,30) -167.0138 estimate D2E/DX2 ! ! D50 D(28,4,6,9) -161.3498 estimate D2E/DX2 ! ! D51 D(28,4,6,29) 68.278 estimate D2E/DX2 ! ! D52 D(28,4,6,30) -44.0382 estimate D2E/DX2 ! ! D53 D(1,5,17,44) 55.0096 estimate D2E/DX2 ! ! D54 D(1,5,17,45) 174.9301 estimate D2E/DX2 ! ! D55 D(1,5,17,46) -65.8191 estimate D2E/DX2 ! ! D56 D(4,5,17,44) -55.2383 estimate D2E/DX2 ! ! D57 D(4,5,17,45) 64.6822 estimate D2E/DX2 ! ! D58 D(4,5,17,46) -176.0669 estimate D2E/DX2 ! ! D59 D(18,5,17,44) -179.3126 estimate D2E/DX2 ! ! D60 D(18,5,17,45) -59.3921 estimate D2E/DX2 ! ! D61 D(18,5,17,46) 59.8587 estimate D2E/DX2 ! ! D62 D(1,5,18,47) -46.673 estimate D2E/DX2 ! ! D63 D(1,5,18,48) 73.2334 estimate D2E/DX2 ! ! D64 D(1,5,18,49) -167.4924 estimate D2E/DX2 ! ! D65 D(4,5,18,47) 58.8138 estimate D2E/DX2 ! ! D66 D(4,5,18,48) 178.7202 estimate D2E/DX2 ! ! D67 D(4,5,18,49) -62.0057 estimate D2E/DX2 ! ! D68 D(17,5,18,47) -177.283 estimate D2E/DX2 ! ! D69 D(17,5,18,48) -57.3766 estimate D2E/DX2 ! ! D70 D(17,5,18,49) 61.8976 estimate D2E/DX2 ! ! D71 D(4,6,9,15) -121.7974 estimate D2E/DX2 ! ! D72 D(4,6,9,19) 63.7111 estimate D2E/DX2 ! ! D73 D(29,6,9,15) 7.8372 estimate D2E/DX2 ! ! D74 D(29,6,9,19) -166.6543 estimate D2E/DX2 ! ! D75 D(30,6,9,15) 119.364 estimate D2E/DX2 ! ! D76 D(30,6,9,19) -55.1275 estimate D2E/DX2 ! ! D77 D(1,7,8,10) 111.9157 estimate D2E/DX2 ! ! D78 D(1,7,8,32) -128.0467 estimate D2E/DX2 ! ! D79 D(1,7,8,33) -12.5915 estimate D2E/DX2 ! ! D80 D(31,7,8,10) -57.0234 estimate D2E/DX2 ! ! D81 D(31,7,8,32) 63.0142 estimate D2E/DX2 ! ! D82 D(31,7,8,33) 178.4694 estimate D2E/DX2 ! ! D83 D(7,8,10,11) -175.9289 estimate D2E/DX2 ! ! D84 D(7,8,10,15) -42.6365 estimate D2E/DX2 ! ! D85 D(7,8,10,34) 71.5341 estimate D2E/DX2 ! ! D86 D(32,8,10,11) 66.1218 estimate D2E/DX2 ! ! D87 D(32,8,10,15) -160.5858 estimate D2E/DX2 ! ! D88 D(32,8,10,34) -46.4152 estimate D2E/DX2 ! ! D89 D(33,8,10,11) -49.9986 estimate D2E/DX2 ! ! D90 D(33,8,10,15) 83.2938 estimate D2E/DX2 ! ! D91 D(33,8,10,34) -162.5356 estimate D2E/DX2 ! ! D92 D(6,9,15,10) 123.9466 estimate D2E/DX2 ! ! D93 D(6,9,15,14) -112.8852 estimate D2E/DX2 ! ! D94 D(6,9,15,16) -0.0276 estimate D2E/DX2 ! ! D95 D(19,9,15,10) -61.557 estimate D2E/DX2 ! ! D96 D(19,9,15,14) 61.6111 estimate D2E/DX2 ! ! D97 D(19,9,15,16) 174.4688 estimate D2E/DX2 ! ! D98 D(8,10,11,12) 96.7654 estimate D2E/DX2 ! ! D99 D(8,10,11,20) -23.6032 estimate D2E/DX2 ! ! D100 D(8,10,11,23) -142.042 estimate D2E/DX2 ! ! D101 D(15,10,11,12) -37.4517 estimate D2E/DX2 ! ! D102 D(15,10,11,20) -157.8203 estimate D2E/DX2 ! ! D103 D(15,10,11,23) 83.7409 estimate D2E/DX2 ! ! D104 D(34,10,11,12) -152.6808 estimate D2E/DX2 ! ! D105 D(34,10,11,20) 86.9507 estimate D2E/DX2 ! ! D106 D(34,10,11,23) -31.4882 estimate D2E/DX2 ! ! D107 D(8,10,15,9) -27.8172 estimate D2E/DX2 ! ! D108 D(8,10,15,14) -146.3945 estimate D2E/DX2 ! ! D109 D(8,10,15,16) 99.1357 estimate D2E/DX2 ! ! D110 D(11,10,15,9) 105.0827 estimate D2E/DX2 ! ! D111 D(11,10,15,14) -13.4947 estimate D2E/DX2 ! ! D112 D(11,10,15,16) -127.9644 estimate D2E/DX2 ! ! D113 D(34,10,15,9) -139.9108 estimate D2E/DX2 ! ! D114 D(34,10,15,14) 101.5119 estimate D2E/DX2 ! ! D115 D(34,10,15,16) -12.9579 estimate D2E/DX2 ! ! D116 D(10,11,12,13) 58.6461 estimate D2E/DX2 ! ! D117 D(10,11,12,35) -62.5003 estimate D2E/DX2 ! ! D118 D(10,11,12,36) -178.1456 estimate D2E/DX2 ! ! D119 D(20,11,12,13) -175.7911 estimate D2E/DX2 ! ! D120 D(20,11,12,35) 63.0625 estimate D2E/DX2 ! ! D121 D(20,11,12,36) -52.5829 estimate D2E/DX2 ! ! D122 D(23,11,12,13) -62.3253 estimate D2E/DX2 ! ! D123 D(23,11,12,35) 176.5283 estimate D2E/DX2 ! ! D124 D(23,11,12,36) 60.883 estimate D2E/DX2 ! ! D125 D(10,11,20,21) -119.0271 estimate D2E/DX2 ! ! D126 D(12,11,20,21) 117.5713 estimate D2E/DX2 ! ! D127 D(23,11,20,21) 1.3965 estimate D2E/DX2 ! ! D128 D(10,11,23,22) 147.0837 estimate D2E/DX2 ! ! D129 D(12,11,23,22) -90.6031 estimate D2E/DX2 ! ! D130 D(20,11,23,22) 22.999 estimate D2E/DX2 ! ! D131 D(11,12,13,14) -24.0105 estimate D2E/DX2 ! ! D132 D(11,12,13,37) -147.729 estimate D2E/DX2 ! ! D133 D(11,12,13,38) 98.0675 estimate D2E/DX2 ! ! D134 D(35,12,13,14) 97.6179 estimate D2E/DX2 ! ! D135 D(35,12,13,37) -26.1006 estimate D2E/DX2 ! ! D136 D(35,12,13,38) -140.3041 estimate D2E/DX2 ! ! D137 D(36,12,13,14) -149.2724 estimate D2E/DX2 ! ! D138 D(36,12,13,37) 87.0091 estimate D2E/DX2 ! ! D139 D(36,12,13,38) -27.1943 estimate D2E/DX2 ! ! D140 D(12,13,14,15) -30.3781 estimate D2E/DX2 ! ! D141 D(12,13,14,39) 93.319 estimate D2E/DX2 ! ! D142 D(12,13,14,40) -154.3365 estimate D2E/DX2 ! ! D143 D(37,13,14,15) 92.73 estimate D2E/DX2 ! ! D144 D(37,13,14,39) -143.573 estimate D2E/DX2 ! ! D145 D(37,13,14,40) -31.2284 estimate D2E/DX2 ! ! D146 D(38,13,14,15) -153.0865 estimate D2E/DX2 ! ! D147 D(38,13,14,39) -29.3894 estimate D2E/DX2 ! ! D148 D(38,13,14,40) 82.9552 estimate D2E/DX2 ! ! D149 D(13,14,15,9) -74.8429 estimate D2E/DX2 ! ! D150 D(13,14,15,10) 49.0838 estimate D2E/DX2 ! ! D151 D(13,14,15,16) 165.7912 estimate D2E/DX2 ! ! D152 D(39,14,15,9) 162.409 estimate D2E/DX2 ! ! D153 D(39,14,15,10) -73.6644 estimate D2E/DX2 ! ! D154 D(39,14,15,16) 43.043 estimate D2E/DX2 ! ! D155 D(40,14,15,9) 48.1147 estimate D2E/DX2 ! ! D156 D(40,14,15,10) 172.0414 estimate D2E/DX2 ! ! D157 D(40,14,15,16) -71.2513 estimate D2E/DX2 ! ! D158 D(9,15,16,41) -53.511 estimate D2E/DX2 ! ! D159 D(9,15,16,42) 69.0043 estimate D2E/DX2 ! ! D160 D(9,15,16,43) -172.4919 estimate D2E/DX2 ! ! D161 D(10,15,16,41) 179.391 estimate D2E/DX2 ! ! D162 D(10,15,16,42) -58.0938 estimate D2E/DX2 ! ! D163 D(10,15,16,43) 60.41 estimate D2E/DX2 ! ! D164 D(14,15,16,41) 59.475 estimate D2E/DX2 ! ! D165 D(14,15,16,42) -178.0098 estimate D2E/DX2 ! ! D166 D(14,15,16,43) -59.506 estimate D2E/DX2 ! ! D167 D(11,20,21,22) -31.9694 estimate D2E/DX2 ! ! D168 D(11,20,21,50) 89.6769 estimate D2E/DX2 ! ! D169 D(11,20,21,51) -152.9704 estimate D2E/DX2 ! ! D170 D(20,21,22,23) 51.3417 estimate D2E/DX2 ! ! D171 D(20,21,22,52) 170.7327 estimate D2E/DX2 ! ! D172 D(20,21,22,53) -68.6441 estimate D2E/DX2 ! ! D173 D(50,21,22,23) -68.6763 estimate D2E/DX2 ! ! D174 D(50,21,22,52) 50.7147 estimate D2E/DX2 ! ! D175 D(50,21,22,53) 171.3379 estimate D2E/DX2 ! ! D176 D(51,21,22,23) 171.4699 estimate D2E/DX2 ! ! D177 D(51,21,22,52) -69.1391 estimate D2E/DX2 ! ! D178 D(51,21,22,53) 51.4841 estimate D2E/DX2 ! ! D179 D(21,22,23,11) -45.7228 estimate D2E/DX2 ! ! D180 D(52,22,23,11) -165.8123 estimate D2E/DX2 ! ! D181 D(53,22,23,11) 75.6547 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 -2.517109 -1.289807 0.037398 2 6 0 -2.645567 -1.282546 -1.481471 3 6 0 -3.545795 -0.070765 -1.755793 4 6 0 -3.708755 0.604147 -0.380843 5 6 0 -3.759519 -0.614918 0.598890 6 6 0 -2.558007 1.644695 -0.113417 7 6 0 -1.381510 -1.422488 0.746343 8 6 0 -0.000163 -1.423180 0.155222 9 6 0 -1.106419 1.282608 -0.524286 10 6 0 0.855457 -0.163405 0.542079 11 6 0 2.264169 -0.135982 -0.172200 12 6 0 2.235850 0.736158 -1.435136 13 6 0 1.835974 2.189952 -1.195495 14 6 0 1.000739 2.425758 0.060237 15 6 0 0.078341 1.247875 0.496186 16 6 0 -0.339786 1.607697 1.939263 17 6 0 -3.782904 -0.193382 2.076015 18 6 0 -5.012143 -1.503157 0.400854 19 8 0 -0.856324 1.111120 -1.725210 20 16 0 2.902696 -1.808008 -0.720086 21 6 0 4.418186 -1.865490 0.266411 22 6 0 4.934303 -0.455639 0.421242 23 16 0 3.544055 0.526598 1.017981 24 1 0 -1.704502 -1.199278 -2.024771 25 1 0 -3.128225 -2.204841 -1.823308 26 1 0 -4.517100 -0.405007 -2.140145 27 1 0 -3.137087 0.597928 -2.519300 28 1 0 -4.660089 1.150130 -0.344910 29 1 0 -2.606729 1.995302 0.915867 30 1 0 -2.788895 2.539098 -0.710463 31 1 0 -1.408793 -1.349963 1.831156 32 1 0 0.487658 -2.326859 0.541157 33 1 0 -0.021545 -1.524380 -0.931983 34 1 0 1.072459 -0.349551 1.606378 35 1 0 1.525897 0.301828 -2.152062 36 1 0 3.204299 0.733114 -1.954771 37 1 0 1.298649 2.559384 -2.077741 38 1 0 2.738039 2.812304 -1.131958 39 1 0 1.684057 2.685965 0.878466 40 1 0 0.401979 3.334822 -0.094067 41 1 0 -0.867309 2.566021 1.989212 42 1 0 -0.968800 0.842598 2.388666 43 1 0 0.538149 1.700622 2.590835 44 1 0 -2.957974 0.452637 2.363067 45 1 0 -4.703963 0.356059 2.304205 46 1 0 -3.748121 -1.068707 2.735357 47 1 0 -5.110745 -1.924034 -0.603652 48 1 0 -4.993294 -2.354935 1.091668 49 1 0 -5.925694 -0.930935 0.600027 50 1 0 4.195937 -2.323717 1.236783 51 1 0 5.156540 -2.498669 -0.234848 52 1 0 5.755013 -0.416395 1.143535 53 1 0 5.300690 -0.045718 -0.526037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4836491 0.1492779 0.1399538 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 2522.4387425513 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 = 2522.3592091199 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.51D-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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 2941 77. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2941 77. Error on total polarization charges = 0.00826 SCF Done: E(RB3LYP) = -1651.86655370 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -- -88.87237 -88.86895 -19.13527 -10.27738 -10.25367 Alpha occ. eigenvalues -- -10.22139 -10.21955 -10.21212 -10.20887 -10.19877 Alpha occ. eigenvalues -- -10.19534 -10.19106 -10.18479 -10.18193 -10.18163 Alpha occ. eigenvalues -- -10.17693 -10.17688 -10.17664 -10.17290 -10.17279 Alpha occ. eigenvalues -- -10.17275 -10.17028 -10.16935 -7.93396 -7.93062 Alpha occ. eigenvalues -- -5.89901 -5.89582 -5.89556 -5.89218 -5.88849 Alpha occ. eigenvalues -- -5.88499 -1.02769 -0.86555 -0.85974 -0.82661 Alpha occ. eigenvalues -- -0.78450 -0.77671 -0.75904 -0.75141 -0.73213 Alpha occ. eigenvalues -- -0.72694 -0.69872 -0.67680 -0.67059 -0.65460 Alpha occ. eigenvalues -- -0.64447 -0.61562 -0.59840 -0.58815 -0.57605 Alpha occ. eigenvalues -- -0.55053 -0.52161 -0.50288 -0.49449 -0.48518 Alpha occ. eigenvalues -- -0.47590 -0.47012 -0.46315 -0.46155 -0.45322 Alpha occ. eigenvalues -- -0.44972 -0.44313 -0.43458 -0.42200 -0.41687 Alpha occ. eigenvalues -- -0.41131 -0.40487 -0.39690 -0.39477 -0.39062 Alpha occ. eigenvalues -- -0.38426 -0.38007 -0.37688 -0.37211 -0.36828 Alpha occ. eigenvalues -- -0.36327 -0.35909 -0.35578 -0.34969 -0.34415 Alpha occ. eigenvalues -- -0.33632 -0.33181 -0.32830 -0.32428 -0.32043 Alpha occ. eigenvalues -- -0.31586 -0.30903 -0.30071 -0.29613 -0.28980 Alpha occ. eigenvalues -- -0.28789 -0.23748 -0.23302 -0.22617 -0.21700 Alpha virt. eigenvalues -- -0.02230 0.00835 0.01464 0.04989 0.06364 Alpha virt. eigenvalues -- 0.06832 0.08016 0.09262 0.10397 0.10735 Alpha virt. eigenvalues -- 0.11344 0.11885 0.12209 0.12521 0.12831 Alpha virt. eigenvalues -- 0.13184 0.14320 0.14649 0.14990 0.15313 Alpha virt. eigenvalues -- 0.15500 0.16118 0.16617 0.17236 0.17621 Alpha virt. eigenvalues -- 0.17659 0.18055 0.18493 0.18604 0.19578 Alpha virt. eigenvalues -- 0.19929 0.20036 0.20602 0.21154 0.21544 Alpha virt. eigenvalues -- 0.22171 0.22381 0.22529 0.23229 0.23874 Alpha virt. eigenvalues -- 0.24250 0.24813 0.24953 0.25579 0.26445 Alpha virt. eigenvalues -- 0.26795 0.27176 0.28314 0.29161 0.29808 Alpha virt. eigenvalues -- 0.31918 0.32116 0.32652 0.33648 0.34247 Alpha virt. eigenvalues -- 0.35622 0.36439 0.37450 0.38651 0.39753 Alpha virt. eigenvalues -- 0.41417 0.41874 0.43920 0.44339 0.45749 Alpha virt. eigenvalues -- 0.46129 0.47683 0.49138 0.49855 0.50370 Alpha virt. eigenvalues -- 0.51620 0.51895 0.52791 0.53352 0.54510 Alpha virt. eigenvalues -- 0.55574 0.55773 0.56959 0.57773 0.58329 Alpha virt. eigenvalues -- 0.58917 0.59675 0.60265 0.60680 0.61239 Alpha virt. eigenvalues -- 0.62010 0.63509 0.64032 0.64723 0.65608 Alpha virt. eigenvalues -- 0.66156 0.66405 0.67105 0.67379 0.68575 Alpha virt. eigenvalues -- 0.68593 0.70120 0.71211 0.71866 0.72106 Alpha virt. eigenvalues -- 0.72794 0.73002 0.73311 0.74247 0.74473 Alpha virt. eigenvalues -- 0.76353 0.76611 0.78847 0.79810 0.80221 Alpha virt. eigenvalues -- 0.81091 0.81629 0.82303 0.82724 0.82799 Alpha virt. eigenvalues -- 0.83071 0.83896 0.84482 0.84791 0.85352 Alpha virt. eigenvalues -- 0.86261 0.86603 0.87098 0.87242 0.87920 Alpha virt. eigenvalues -- 0.88184 0.88439 0.88895 0.89706 0.89883 Alpha virt. eigenvalues -- 0.90354 0.91069 0.91307 0.91973 0.92085 Alpha virt. eigenvalues -- 0.92563 0.92986 0.93381 0.94177 0.94656 Alpha virt. eigenvalues -- 0.95331 0.95813 0.96069 0.97110 0.97118 Alpha virt. eigenvalues -- 0.97596 0.97688 0.98543 0.99274 0.99672 Alpha virt. eigenvalues -- 0.99897 1.00572 1.01352 1.03967 1.04614 Alpha virt. eigenvalues -- 1.06100 1.06618 1.06907 1.07335 1.07551 Alpha virt. eigenvalues -- 1.09854 1.10891 1.12944 1.14613 1.15752 Alpha virt. eigenvalues -- 1.17071 1.18871 1.19505 1.20895 1.22944 Alpha virt. eigenvalues -- 1.23924 1.28346 1.29030 1.30211 1.32955 Alpha virt. eigenvalues -- 1.34886 1.35896 1.36968 1.38140 1.40535 Alpha virt. eigenvalues -- 1.44052 1.44289 1.45021 1.45192 1.46627 Alpha virt. eigenvalues -- 1.47257 1.49408 1.49997 1.50957 1.53660 Alpha virt. eigenvalues -- 1.54187 1.56384 1.57274 1.59701 1.61825 Alpha virt. eigenvalues -- 1.62905 1.63428 1.64006 1.65415 1.66362 Alpha virt. eigenvalues -- 1.67379 1.70373 1.70901 1.71557 1.73240 Alpha virt. eigenvalues -- 1.73538 1.74238 1.75128 1.76894 1.77939 Alpha virt. eigenvalues -- 1.78127 1.80086 1.80239 1.81380 1.82176 Alpha virt. eigenvalues -- 1.82613 1.83685 1.83882 1.85146 1.86408 Alpha virt. eigenvalues -- 1.86524 1.87695 1.88157 1.89152 1.89765 Alpha virt. eigenvalues -- 1.90451 1.91134 1.91896 1.92390 1.93700 Alpha virt. eigenvalues -- 1.95722 1.95945 1.97398 1.97809 1.98345 Alpha virt. eigenvalues -- 1.98673 2.00078 2.01018 2.01967 2.03187 Alpha virt. eigenvalues -- 2.04211 2.04704 2.05615 2.05929 2.06569 Alpha virt. eigenvalues -- 2.07224 2.08429 2.09047 2.09451 2.09775 Alpha virt. eigenvalues -- 2.10608 2.11377 2.11672 2.12042 2.12695 Alpha virt. eigenvalues -- 2.13094 2.14042 2.14601 2.15070 2.16253 Alpha virt. eigenvalues -- 2.17406 2.18236 2.19363 2.20051 2.21108 Alpha virt. eigenvalues -- 2.21614 2.22407 2.24425 2.26365 2.26914 Alpha virt. eigenvalues -- 2.27485 2.27808 2.28586 2.29253 2.30058 Alpha virt. eigenvalues -- 2.31339 2.31712 2.32694 2.32962 2.34585 Alpha virt. eigenvalues -- 2.36418 2.36994 2.37557 2.38732 2.39097 Alpha virt. eigenvalues -- 2.40430 2.41233 2.41487 2.43569 2.44277 Alpha virt. eigenvalues -- 2.45071 2.45539 2.46978 2.48011 2.49296 Alpha virt. eigenvalues -- 2.50738 2.51174 2.51491 2.52316 2.52520 Alpha virt. eigenvalues -- 2.54184 2.55054 2.56275 2.57106 2.58227 Alpha virt. eigenvalues -- 2.59648 2.60682 2.61621 2.63056 2.63346 Alpha virt. eigenvalues -- 2.64462 2.65281 2.66420 2.67197 2.68238 Alpha virt. eigenvalues -- 2.68712 2.69831 2.70178 2.72152 2.72496 Alpha virt. eigenvalues -- 2.73156 2.73714 2.75690 2.75980 2.76941 Alpha virt. eigenvalues -- 2.78606 2.79364 2.79897 2.80155 2.80553 Alpha virt. eigenvalues -- 2.81448 2.82166 2.82951 2.83363 2.84422 Alpha virt. eigenvalues -- 2.85097 2.86856 2.87421 2.88326 2.88736 Alpha virt. eigenvalues -- 2.89563 2.89837 2.91036 2.92714 2.92786 Alpha virt. eigenvalues -- 2.95679 2.96300 2.98813 3.01017 3.01557 Alpha virt. eigenvalues -- 3.03727 3.04292 3.06665 3.08080 3.12143 Alpha virt. eigenvalues -- 3.20211 3.23012 3.23333 3.25125 3.25395 Alpha virt. eigenvalues -- 3.28544 3.30432 3.30867 3.33117 3.35115 Alpha virt. eigenvalues -- 3.37064 3.37484 3.39913 3.42841 3.43081 Alpha virt. eigenvalues -- 3.43448 3.44775 3.45513 3.46023 3.46582 Alpha virt. eigenvalues -- 3.47871 3.48457 3.50060 3.51686 3.51923 Alpha virt. eigenvalues -- 3.53567 3.54847 3.55290 3.56965 3.58225 Alpha virt. eigenvalues -- 3.94811 4.02197 4.12809 4.20738 4.27757 Alpha virt. eigenvalues -- 4.35093 4.36266 4.42866 4.46363 4.48437 Alpha virt. eigenvalues -- 4.54268 4.56413 4.58414 4.59447 4.62621 Alpha virt. eigenvalues -- 4.64293 4.67517 4.70716 4.80531 4.83530 Alpha virt. eigenvalues -- 4.85582 4.89485 4.94071 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.108448 2 C -0.226439 3 C -0.191902 4 C -0.063797 5 C 0.014916 6 C -0.238034 7 C -0.164738 8 C -0.220552 9 C 0.441374 10 C -0.025737 11 C -0.317175 12 C -0.144387 13 C -0.176681 14 C -0.195675 15 C -0.015193 16 C -0.340716 17 C -0.328284 18 C -0.313693 19 O -0.495957 20 S 0.091755 21 C -0.331848 22 C -0.335538 23 S 0.085119 24 H 0.123099 25 H 0.104015 26 H 0.090757 27 H 0.111441 28 H 0.085857 29 H 0.105285 30 H 0.127074 31 H 0.083144 32 H 0.123007 33 H 0.113876 34 H 0.117404 35 H 0.126356 36 H 0.103409 37 H 0.105840 38 H 0.096882 39 H 0.114968 40 H 0.098182 41 H 0.105926 42 H 0.111978 43 H 0.113406 44 H 0.102844 45 H 0.102861 46 H 0.104607 47 H 0.104592 48 H 0.107089 49 H 0.098557 50 H 0.150464 51 H 0.148591 52 H 0.151139 53 H 0.152082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108448 2 C 0.000675 3 C 0.010297 4 C 0.022060 5 C 0.014916 6 C -0.005676 7 C -0.081594 8 C 0.016331 9 C 0.441374 10 C 0.091667 11 C -0.317175 12 C 0.085379 13 C 0.026042 14 C 0.017475 15 C -0.015193 16 C -0.009407 17 C -0.017972 18 C -0.003454 19 O -0.495957 20 S 0.091755 21 C -0.032793 22 C -0.032317 23 S 0.085119 Electronic spatial extent (au): = 8443.0403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0895 Y= 0.5450 Z= 2.2041 Tot= 2.2723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.1222 YY= -154.4778 ZZ= -160.1760 XY= -5.7259 XZ= -0.6544 YZ= -0.4851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.8031 YY= -4.5525 ZZ= -10.2506 XY= -5.7259 XZ= -0.6544 YZ= -0.4851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 84.9421 YYY= 16.2946 ZZZ= 1.8078 XYY= 0.4950 XXY= -24.9227 XXZ= 3.5666 XZZ= -3.4370 YZZ= -3.9727 YYZ= 2.2314 XYZ= -14.2369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7526.0388 YYYY= -1928.4720 ZZZZ= -1371.3739 XXXY= -203.6069 XXXZ= 58.4308 YYYX= -53.8718 YYYZ= -15.3278 ZZZX= 3.5865 ZZZY= -7.3693 XXYY= -1655.4945 XXZZ= -1614.1097 YYZZ= -547.3503 XXYZ= -30.3718 YYXZ= 15.1274 ZZXY= 13.5638 N-N= 2.522359209120D+03 E-N=-8.919774479146D+03 KE= 1.640873562869D+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 0.004505502 0.015848580 -0.002894492 2 6 0.003529557 0.001344258 0.004602211 3 6 -0.003282445 -0.013685827 -0.005155237 4 6 -0.003098400 -0.009593844 -0.005831522 5 6 -0.002251261 0.000712768 0.005149071 6 6 -0.003108850 0.001106551 -0.003660344 7 6 0.000544594 -0.007492340 -0.014856437 8 6 0.005395688 -0.002281153 0.006329884 9 6 0.012653408 -0.012186157 0.005644634 10 6 -0.002608494 0.007050946 0.009552927 11 6 0.000211865 -0.003476043 -0.008047893 12 6 0.005394431 -0.010950139 -0.004507004 13 6 0.000118199 -0.004235641 -0.012394547 14 6 0.003152046 0.000929404 -0.006577853 15 6 -0.003819889 0.004921451 -0.002192060 16 6 -0.001553098 0.001141337 0.004241445 17 6 0.003842574 0.003703777 0.002085636 18 6 -0.002687173 -0.007617596 -0.001494005 19 8 -0.014663771 0.016448793 0.006309487 20 16 0.002337028 -0.010760652 0.007470721 21 6 0.005029503 0.006494201 0.008670967 22 6 0.006644670 0.002103480 -0.004569420 23 16 -0.013892068 0.006615347 -0.002516349 24 1 -0.000067743 0.004474674 0.001915053 25 1 0.001245394 0.000904003 0.001509832 26 1 -0.002646301 0.002142077 -0.001000822 27 1 -0.000477381 0.004174790 0.001231829 28 1 -0.001460018 0.003514826 -0.001888862 29 1 0.000881867 0.001415396 0.003166194 30 1 0.002668458 -0.002880644 0.002646748 31 1 -0.002470566 -0.000752262 -0.000187721 32 1 0.005295054 0.003498017 -0.007764598 33 1 -0.001839860 -0.001698999 0.000844451 34 1 -0.000704679 -0.001867956 -0.006837526 35 1 -0.002235405 0.002597372 0.004434870 36 1 -0.001261905 0.003181298 0.006505310 37 1 0.000604303 0.000417849 0.003491113 38 1 -0.001242065 0.001195288 0.001862885 39 1 -0.000789694 -0.000822687 0.006216318 40 1 -0.001905820 0.000343165 0.004062389 41 1 0.000875895 -0.000757884 0.000155763 42 1 -0.002066248 -0.001842530 0.002019299 43 1 0.002836544 -0.002907043 -0.000772139 44 1 0.002323438 0.001355821 -0.001922534 45 1 0.001562186 -0.002139663 0.000819627 46 1 -0.000070269 -0.000796710 -0.000371885 47 1 0.000461065 0.001034283 -0.001597276 48 1 -0.000028682 0.001772635 -0.002607174 49 1 -0.000369898 0.000145772 0.000386435 50 1 0.000368870 0.001986886 -0.002944356 51 1 0.000634239 -0.004248734 0.000021282 52 1 -0.003732609 0.001236130 -0.000850652 53 1 0.001218214 -0.000816671 0.002096328 ------------------------------------------------------------------- Cartesian Forces: Max 0.016448793 RMS 0.004970181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022838480 RMS 0.002931834 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 0.00239 0.00267 0.00286 Eigenvalues --- 0.00354 0.00365 0.00436 0.00518 0.00585 Eigenvalues --- 0.00911 0.00941 0.01183 0.01416 0.01598 Eigenvalues --- 0.01760 0.02091 0.02257 0.02655 0.02950 Eigenvalues --- 0.03215 0.03334 0.03564 0.03731 0.03864 Eigenvalues --- 0.04139 0.04198 0.04355 0.04458 0.04651 Eigenvalues --- 0.04717 0.04771 0.04888 0.04956 0.05017 Eigenvalues --- 0.05031 0.05091 0.05117 0.05148 0.05151 Eigenvalues --- 0.05400 0.05418 0.05433 0.05467 0.05482 Eigenvalues --- 0.05570 0.05875 0.05880 0.06082 0.06447 Eigenvalues --- 0.06515 0.06994 0.07169 0.07290 0.07707 Eigenvalues --- 0.07910 0.07935 0.08472 0.08720 0.08772 Eigenvalues --- 0.08813 0.08947 0.09497 0.09590 0.09850 Eigenvalues --- 0.09896 0.10239 0.10433 0.10502 0.10789 Eigenvalues --- 0.11019 0.11141 0.11513 0.12160 0.12308 Eigenvalues --- 0.12775 0.13979 0.14474 0.15692 0.15872 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17492 Eigenvalues --- 0.18733 0.19110 0.19889 0.20166 0.20689 Eigenvalues --- 0.20717 0.21415 0.21575 0.22924 0.24168 Eigenvalues --- 0.24483 0.24883 0.24922 0.25324 0.25471 Eigenvalues --- 0.25765 0.25827 0.26024 0.26426 0.26921 Eigenvalues --- 0.27300 0.27594 0.27796 0.28088 0.28502 Eigenvalues --- 0.28852 0.28905 0.29403 0.29506 0.30111 Eigenvalues --- 0.31534 0.33458 0.33696 0.33747 0.33787 Eigenvalues --- 0.33851 0.33931 0.33964 0.33979 0.33988 Eigenvalues --- 0.34009 0.34009 0.34032 0.34043 0.34072 Eigenvalues --- 0.34081 0.34104 0.34140 0.34168 0.34211 Eigenvalues --- 0.34234 0.34328 0.34339 0.34356 0.34404 Eigenvalues --- 0.34569 0.34833 0.34992 0.35085 0.35094 Eigenvalues --- 0.35233 0.53745 0.87588 RFO step: Lambda=-1.90316804D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06325770 RMS(Int)= 0.00111327 Iteration 2 RMS(Cart)= 0.00223500 RMS(Int)= 0.00031331 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00031331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88053 -0.00190 0.00000 -0.00937 -0.00951 2.87101 R2 2.87483 0.00283 0.00000 0.00920 0.00886 2.88369 R3 2.54222 -0.00575 0.00000 -0.00793 -0.00839 2.53384 R4 2.89941 0.01176 0.00000 0.04099 0.04086 2.94026 R5 2.05946 -0.00038 0.00000 -0.00103 -0.00103 2.05844 R6 2.07047 0.00084 0.00000 0.00234 0.00234 2.07281 R7 2.91076 0.00121 0.00000 0.00939 0.00947 2.92023 R8 2.07257 -0.00128 0.00000 -0.00355 -0.00355 2.06902 R9 2.06762 -0.00233 0.00000 -0.00642 -0.00642 2.06120 R10 2.95703 0.00003 0.00000 0.00154 0.00144 2.95847 R11 2.97503 -0.00861 0.00000 -0.03172 -0.03151 2.94352 R12 2.07391 0.00011 0.00000 0.00030 0.00030 2.07421 R13 2.90314 -0.00301 0.00000 -0.00979 -0.00979 2.89335 R14 2.92588 0.00014 0.00000 0.00048 0.00048 2.92636 R15 2.93184 -0.00382 0.00000 -0.01617 -0.01577 2.91607 R16 2.05687 0.00067 0.00000 0.00181 0.00181 2.05869 R17 2.07847 -0.00157 0.00000 -0.00442 -0.00442 2.07404 R18 2.83934 -0.00141 0.00000 -0.00228 -0.00260 2.83673 R19 2.05522 0.00072 0.00000 0.00194 0.00194 2.05716 R20 2.96920 -0.00783 0.00000 -0.02856 -0.02867 2.94054 R21 2.07315 -0.00144 0.00000 -0.00400 -0.00400 2.06915 R22 2.06380 0.00018 0.00000 0.00049 0.00049 2.06429 R23 2.95561 -0.00455 0.00000 -0.01981 -0.01940 2.93622 R24 2.34065 -0.02284 0.00000 -0.02552 -0.02552 2.31513 R25 2.98518 -0.00512 0.00000 -0.01940 -0.01930 2.96588 R26 3.04576 -0.00643 0.00000 -0.03209 -0.03153 3.01423 R27 2.08254 -0.00438 0.00000 -0.01239 -0.01239 2.07015 R28 2.90086 -0.00025 0.00000 -0.00168 -0.00174 2.89912 R29 3.53715 0.00833 0.00000 0.03280 0.03291 3.57007 R30 3.53215 0.00557 0.00000 0.01811 0.01822 3.55036 R31 2.88507 0.00637 0.00000 0.02154 0.02138 2.90645 R32 2.07583 -0.00116 0.00000 -0.00323 -0.00323 2.07259 R33 2.07691 -0.00330 0.00000 -0.00925 -0.00925 2.06767 R34 2.88459 0.00613 0.00000 0.02089 0.02080 2.90539 R35 2.07316 -0.00199 0.00000 -0.00555 -0.00555 2.06760 R36 2.07447 -0.00103 0.00000 -0.00287 -0.00287 2.07160 R37 2.94475 -0.00041 0.00000 -0.00213 -0.00210 2.94265 R38 2.07365 -0.00159 0.00000 -0.00442 -0.00442 2.06923 R39 2.07760 -0.00138 0.00000 -0.00386 -0.00386 2.07374 R40 2.91947 -0.00161 0.00000 -0.00536 -0.00536 2.91412 R41 2.06937 -0.00065 0.00000 -0.00179 -0.00179 2.06757 R42 2.05537 0.00278 0.00000 0.00752 0.00752 2.06289 R43 2.07350 -0.00198 0.00000 -0.00552 -0.00552 2.06797 R44 2.05298 0.00266 0.00000 0.00717 0.00717 2.06016 R45 2.07208 -0.00099 0.00000 -0.00275 -0.00275 2.06933 R46 2.07193 -0.00067 0.00000 -0.00186 -0.00186 2.07007 R47 2.06654 -0.00066 0.00000 -0.00183 -0.00183 2.06471 R48 2.07277 -0.00165 0.00000 -0.00458 -0.00458 2.06819 R49 2.07154 0.00024 0.00000 0.00067 0.00067 2.07221 R50 3.41888 0.00763 0.00000 0.03190 0.03183 3.45071 R51 2.85219 0.00707 0.00000 0.02376 0.02368 2.87587 R52 2.07094 -0.00127 0.00000 -0.00353 -0.00353 2.06741 R53 2.06780 0.00073 0.00000 0.00201 0.00201 2.06981 R54 3.40868 0.00838 0.00000 0.03169 0.03160 3.44028 R55 2.06734 0.00043 0.00000 0.00120 0.00120 2.06854 R56 2.06976 -0.00055 0.00000 -0.00152 -0.00152 2.06823 A1 1.87217 -0.00160 0.00000 -0.00969 -0.01000 1.86217 A2 2.21019 -0.00143 0.00000 0.00192 0.00143 2.21162 A3 2.13961 0.00344 0.00000 0.01644 0.01693 2.15654 A4 1.80427 0.00150 0.00000 0.00343 0.00344 1.80771 A5 2.00903 -0.00444 0.00000 -0.04003 -0.04000 1.96903 A6 1.92197 -0.00005 0.00000 0.00023 0.00005 1.92201 A7 1.93604 0.00251 0.00000 0.01859 0.01845 1.95449 A8 1.92899 0.00048 0.00000 0.01828 0.01815 1.94713 A9 1.86416 0.00013 0.00000 0.00146 0.00093 1.86509 A10 1.82197 -0.00323 0.00000 -0.00948 -0.00940 1.81257 A11 1.91940 0.00369 0.00000 0.02895 0.02890 1.94830 A12 1.96956 -0.00035 0.00000 -0.01054 -0.01090 1.95867 A13 1.93121 -0.00120 0.00000 -0.01256 -0.01250 1.91871 A14 1.97646 0.00055 0.00000 -0.01376 -0.01406 1.96240 A15 1.84681 0.00068 0.00000 0.01795 0.01789 1.86471 A16 1.79360 0.00100 0.00000 -0.00318 -0.00346 1.79014 A17 1.94326 0.00217 0.00000 0.00211 0.00177 1.94502 A18 1.91657 0.00069 0.00000 0.02671 0.02650 1.94306 A19 2.01781 -0.00604 0.00000 -0.04245 -0.04261 1.97521 A20 1.91660 0.00258 0.00000 0.02303 0.02278 1.93939 A21 1.87469 -0.00011 0.00000 -0.00248 -0.00248 1.87221 A22 1.65894 0.00219 0.00000 0.00667 0.00693 1.66587 A23 2.08178 -0.00593 0.00000 -0.04703 -0.04703 2.03475 A24 1.93800 0.00273 0.00000 0.03118 0.03141 1.96941 A25 1.97005 0.00155 0.00000 0.01633 0.01633 1.98638 A26 1.97479 -0.00497 0.00000 -0.03680 -0.03671 1.93808 A27 1.84219 0.00364 0.00000 0.02397 0.02427 1.86647 A28 2.07676 -0.00042 0.00000 -0.02492 -0.02348 2.05329 A29 1.91858 0.00031 0.00000 0.00470 0.00413 1.92272 A30 1.86693 -0.00252 0.00000 -0.01534 -0.01588 1.85105 A31 1.94711 -0.00088 0.00000 -0.00222 -0.00306 1.94405 A32 1.81567 0.00153 0.00000 0.01212 0.01144 1.82712 A33 1.81521 0.00238 0.00000 0.03393 0.03412 1.84933 A34 2.17582 0.00368 0.00000 0.02466 0.02360 2.19942 A35 2.09196 -0.00428 0.00000 -0.02312 -0.02290 2.06906 A36 1.99931 0.00091 0.00000 0.00419 0.00448 2.00379 A37 1.98603 -0.00778 0.00000 -0.04909 -0.04846 1.93758 A38 1.84500 0.01069 0.00000 0.08639 0.08581 1.93081 A39 1.95379 -0.00117 0.00000 -0.01707 -0.01774 1.93604 A40 1.90889 -0.00585 0.00000 -0.04095 -0.04001 1.86888 A41 1.90717 0.00523 0.00000 0.02049 0.01966 1.92682 A42 1.85728 -0.00083 0.00000 0.00390 0.00383 1.86111 A43 2.14258 0.00269 0.00000 0.01220 0.01053 2.15311 A44 2.06917 0.00063 0.00000 -0.00142 -0.00215 2.06702 A45 2.06755 -0.00354 0.00000 -0.01760 -0.01820 2.04936 A46 1.96948 -0.00650 0.00000 -0.02293 -0.02375 1.94573 A47 2.01804 0.00110 0.00000 -0.02000 -0.01933 1.99871 A48 1.78194 0.00461 0.00000 0.05395 0.05405 1.83600 A49 1.98438 0.00406 0.00000 0.01034 0.00967 1.99406 A50 1.83798 0.00062 0.00000 0.00991 0.01029 1.84827 A51 1.84455 -0.00366 0.00000 -0.02251 -0.02248 1.82207 A52 1.94488 0.00018 0.00000 -0.00930 -0.00907 1.93581 A53 2.00541 -0.00304 0.00000 -0.02640 -0.02645 1.97896 A54 1.90590 -0.00252 0.00000 -0.01575 -0.01568 1.89022 A55 1.84729 0.00057 0.00000 0.01400 0.01350 1.86080 A56 1.91252 0.00217 0.00000 0.02539 0.02511 1.93762 A57 1.84362 0.00308 0.00000 0.01638 0.01593 1.85955 A58 2.00061 -0.00174 0.00000 -0.01423 -0.01443 1.98618 A59 1.90100 -0.00217 0.00000 -0.02537 -0.02519 1.87581 A60 1.95105 -0.00393 0.00000 -0.03643 -0.03613 1.91492 A61 1.88564 0.00265 0.00000 0.02434 0.02401 1.90965 A62 1.88351 0.00426 0.00000 0.03418 0.03368 1.91720 A63 1.83364 0.00143 0.00000 0.02280 0.02145 1.85510 A64 2.00374 -0.00353 0.00000 -0.01955 -0.01992 1.98382 A65 1.89939 0.00030 0.00000 -0.00294 -0.00281 1.89658 A66 1.91103 0.00105 0.00000 0.00273 0.00264 1.91367 A67 1.91935 0.00157 0.00000 0.00826 0.00829 1.92764 A68 1.89066 0.00024 0.00000 -0.00432 -0.00435 1.88631 A69 1.83186 0.00074 0.00000 0.01940 0.01935 1.85120 A70 2.02335 0.00163 0.00000 0.00106 0.00126 2.02461 A71 1.88526 0.00257 0.00000 0.02799 0.02781 1.91308 A72 1.88627 0.00183 0.00000 0.01949 0.01935 1.90563 A73 1.91690 -0.00392 0.00000 -0.03274 -0.03278 1.88412 A74 1.91973 -0.00339 0.00000 -0.02778 -0.02791 1.89182 A75 1.82112 0.00143 0.00000 0.01498 0.01396 1.83508 A76 1.98587 0.00278 0.00000 -0.00646 -0.00595 1.97992 A77 1.82251 -0.00211 0.00000 -0.01156 -0.01213 1.81038 A78 1.98151 -0.00114 0.00000 0.00044 0.00018 1.98169 A79 1.96538 -0.00245 0.00000 -0.01432 -0.01467 1.95072 A80 1.88371 -0.00155 0.00000 -0.00432 -0.00441 1.87930 A81 1.81880 0.00456 0.00000 0.03972 0.03998 1.85878 A82 1.95714 -0.00070 0.00000 -0.00543 -0.00550 1.95164 A83 1.95911 0.00088 0.00000 0.00633 0.00637 1.96548 A84 1.93676 -0.00481 0.00000 -0.02675 -0.02680 1.90997 A85 1.89459 -0.00014 0.00000 -0.00099 -0.00098 1.89361 A86 1.85901 0.00251 0.00000 0.01129 0.01113 1.87015 A87 1.85141 0.00257 0.00000 0.01731 0.01737 1.86877 A88 1.98849 -0.00169 0.00000 -0.00808 -0.00810 1.98039 A89 1.92877 -0.00287 0.00000 -0.01665 -0.01669 1.91207 A90 1.93763 0.00022 0.00000 0.00051 0.00049 1.93813 A91 1.85968 0.00273 0.00000 0.01659 0.01655 1.87622 A92 1.86685 0.00098 0.00000 0.00663 0.00663 1.87349 A93 1.87711 0.00096 0.00000 0.00275 0.00271 1.87982 A94 1.99459 -0.00188 0.00000 -0.00959 -0.00964 1.98496 A95 1.92948 -0.00334 0.00000 -0.02033 -0.02039 1.90909 A96 1.92999 0.00127 0.00000 0.00782 0.00784 1.93783 A97 1.85584 0.00272 0.00000 0.01397 0.01384 1.86968 A98 1.86780 0.00075 0.00000 0.00715 0.00717 1.87497 A99 1.88100 0.00078 0.00000 0.00248 0.00250 1.88350 A100 1.72595 -0.00164 0.00000 -0.00916 -0.00901 1.71694 A101 1.88883 -0.00061 0.00000 -0.00253 -0.00267 1.88616 A102 1.90310 0.00241 0.00000 0.01894 0.01894 1.92204 A103 1.91116 -0.00230 0.00000 -0.02375 -0.02360 1.88755 A104 1.94883 -0.00354 0.00000 -0.02092 -0.02079 1.92804 A105 1.93561 0.00300 0.00000 0.01618 0.01617 1.95177 A106 1.87603 0.00103 0.00000 0.01186 0.01198 1.88800 A107 1.85359 0.00184 0.00000 0.01144 0.01134 1.86492 A108 1.93668 0.00127 0.00000 0.01311 0.01318 1.94986 A109 1.95548 -0.00210 0.00000 -0.01681 -0.01674 1.93874 A110 1.91798 -0.00278 0.00000 -0.02576 -0.02569 1.89229 A111 1.91787 0.00069 0.00000 0.00889 0.00896 1.92682 A112 1.88247 0.00101 0.00000 0.00839 0.00844 1.89090 A113 1.69519 -0.00309 0.00000 -0.01961 -0.01948 1.67571 D1 0.46052 0.00044 0.00000 0.01659 0.01656 0.47708 D2 2.57453 0.00210 0.00000 0.01954 0.01947 2.59399 D3 -1.60060 -0.00090 0.00000 -0.00662 -0.00651 -1.60710 D4 -2.31590 -0.00148 0.00000 -0.01137 -0.01139 -2.32729 D5 -0.20189 0.00018 0.00000 -0.00842 -0.00848 -0.21037 D6 1.90617 -0.00282 0.00000 -0.03458 -0.03446 1.87172 D7 -0.81706 -0.00073 0.00000 -0.01823 -0.01839 -0.83546 D8 -2.90793 -0.00164 0.00000 -0.02295 -0.02332 -2.93126 D9 1.22814 -0.00440 0.00000 -0.04671 -0.04657 1.18157 D10 1.97748 -0.00009 0.00000 0.00494 0.00474 1.98222 D11 -0.11339 -0.00100 0.00000 0.00022 -0.00019 -0.11358 D12 -2.26050 -0.00376 0.00000 -0.02353 -0.02344 -2.28395 D13 0.13581 -0.00282 0.00000 -0.03752 -0.03738 0.09843 D14 3.07480 -0.00089 0.00000 -0.00161 -0.00175 3.07305 D15 -2.58908 -0.00385 0.00000 -0.06391 -0.06394 -2.65301 D16 0.34991 -0.00192 0.00000 -0.02800 -0.02831 0.32160 D17 0.11644 -0.00153 0.00000 -0.01468 -0.01478 0.10167 D18 -1.95574 -0.00014 0.00000 -0.00894 -0.00895 -1.96469 D19 2.26986 -0.00324 0.00000 -0.04420 -0.04421 2.22565 D20 -2.04622 0.00151 0.00000 0.02115 0.02122 -2.02500 D21 2.16478 0.00289 0.00000 0.02689 0.02704 2.19182 D22 0.10720 -0.00020 0.00000 -0.00837 -0.00821 0.09898 D23 2.17266 -0.00054 0.00000 -0.00401 -0.00412 2.16853 D24 0.10047 0.00085 0.00000 0.00173 0.00170 0.10217 D25 -1.95711 -0.00224 0.00000 -0.03353 -0.03356 -1.99067 D26 -0.63036 0.00136 0.00000 0.00709 0.00720 -0.62316 D27 1.54012 -0.00409 0.00000 -0.04481 -0.04485 1.49527 D28 -2.66908 -0.00243 0.00000 -0.02936 -0.02934 -2.69842 D29 1.43377 0.00328 0.00000 0.02961 0.02971 1.46348 D30 -2.67894 -0.00217 0.00000 -0.02229 -0.02234 -2.70128 D31 -0.60495 -0.00050 0.00000 -0.00684 -0.00683 -0.61178 D32 -2.77930 0.00367 0.00000 0.03464 0.03465 -2.74465 D33 -0.60882 -0.00178 0.00000 -0.01726 -0.01740 -0.62623 D34 1.46516 -0.00011 0.00000 -0.00181 -0.00189 1.46327 D35 0.86561 0.00120 0.00000 0.01070 0.01071 0.87632 D36 3.04307 -0.00379 0.00000 -0.03334 -0.03332 3.00976 D37 -1.14939 -0.00151 0.00000 -0.01683 -0.01685 -1.16624 D38 -1.25486 0.00118 0.00000 0.03405 0.03354 -1.22132 D39 0.92261 -0.00381 0.00000 -0.00999 -0.01049 0.91212 D40 3.01333 -0.00153 0.00000 0.00652 0.00598 3.01931 D41 2.90430 0.00364 0.00000 0.04978 0.04986 2.95416 D42 -1.20142 -0.00135 0.00000 0.00574 0.00583 -1.19559 D43 0.88930 0.00093 0.00000 0.02224 0.02230 0.91160 D44 -0.71721 -0.00012 0.00000 -0.01824 -0.01862 -0.73583 D45 -2.99264 0.00126 0.00000 0.00379 0.00336 -2.98927 D46 1.33026 -0.00036 0.00000 -0.03009 -0.03012 1.30013 D47 1.32077 -0.00133 0.00000 -0.04966 -0.04975 1.27102 D48 -0.95465 0.00005 0.00000 -0.02763 -0.02776 -0.98242 D49 -2.91494 -0.00157 0.00000 -0.06152 -0.06125 -2.97619 D50 -2.81609 -0.00219 0.00000 -0.05064 -0.05070 -2.86679 D51 1.19168 -0.00080 0.00000 -0.02861 -0.02872 1.16296 D52 -0.76861 -0.00242 0.00000 -0.06250 -0.06221 -0.83082 D53 0.96010 -0.00084 0.00000 -0.01432 -0.01421 0.94589 D54 3.05311 -0.00056 0.00000 -0.01054 -0.01042 3.04269 D55 -1.14876 -0.00108 0.00000 -0.01760 -0.01746 -1.16622 D56 -0.96409 -0.00100 0.00000 -0.00455 -0.00438 -0.96847 D57 1.12892 -0.00072 0.00000 -0.00077 -0.00059 1.12833 D58 -3.07295 -0.00124 0.00000 -0.00783 -0.00763 -3.08058 D59 -3.12960 0.00171 0.00000 0.01460 0.01428 -3.11532 D60 -1.03659 0.00199 0.00000 0.01838 0.01807 -1.01852 D61 1.04473 0.00147 0.00000 0.01132 0.01103 1.05576 D62 -0.81460 -0.00121 0.00000 -0.00410 -0.00366 -0.81826 D63 1.27816 -0.00145 0.00000 -0.00758 -0.00707 1.27109 D64 -2.92329 -0.00181 0.00000 -0.01252 -0.01204 -2.93534 D65 1.02649 0.00035 0.00000 0.00204 0.00194 1.02843 D66 3.11926 0.00011 0.00000 -0.00145 -0.00147 3.11778 D67 -1.08220 -0.00025 0.00000 -0.00638 -0.00644 -1.08865 D68 -3.09417 0.00175 0.00000 0.01643 0.01598 -3.07819 D69 -1.00141 0.00152 0.00000 0.01294 0.01257 -0.98884 D70 1.08032 0.00116 0.00000 0.00801 0.00760 1.08792 D71 -2.12577 -0.00266 0.00000 -0.07978 -0.08040 -2.20616 D72 1.11197 0.00025 0.00000 0.00531 0.00537 1.11734 D73 0.13679 -0.00353 0.00000 -0.09928 -0.09956 0.03722 D74 -2.90867 -0.00061 0.00000 -0.01418 -0.01380 -2.92247 D75 2.08329 -0.00035 0.00000 -0.05467 -0.05514 2.02815 D76 -0.96216 0.00256 0.00000 0.03043 0.03062 -0.93154 D77 1.95330 0.00231 0.00000 0.03065 0.03175 1.98505 D78 -2.23484 -0.00227 0.00000 0.00957 0.00903 -2.22581 D79 -0.21976 0.00236 0.00000 0.05573 0.05564 -0.16412 D80 -0.99525 0.00103 0.00000 -0.00056 0.00024 -0.99500 D81 1.09981 -0.00354 0.00000 -0.02163 -0.02248 1.07733 D82 3.11488 0.00109 0.00000 0.02453 0.02413 3.13901 D83 -3.07054 0.00270 0.00000 0.06567 0.06569 -3.00485 D84 -0.74415 0.00313 0.00000 0.03650 0.03710 -0.70705 D85 1.24851 0.00212 0.00000 0.03412 0.03447 1.28297 D86 1.15404 -0.00186 0.00000 0.01571 0.01502 1.16906 D87 -2.80275 -0.00143 0.00000 -0.01346 -0.01357 -2.81632 D88 -0.81010 -0.00244 0.00000 -0.01585 -0.01620 -0.82630 D89 -0.87264 -0.00052 0.00000 0.02250 0.02226 -0.85038 D90 1.45375 -0.00009 0.00000 -0.00667 -0.00633 1.44742 D91 -2.83678 -0.00111 0.00000 -0.00906 -0.00896 -2.84575 D92 2.16328 0.00431 0.00000 0.10811 0.10836 2.27163 D93 -1.97022 0.00145 0.00000 0.07841 0.07866 -1.89156 D94 -0.00048 0.00509 0.00000 0.11896 0.11907 0.11858 D95 -1.07437 0.00162 0.00000 0.02393 0.02422 -1.05015 D96 1.07532 -0.00124 0.00000 -0.00577 -0.00547 1.06984 D97 3.04506 0.00240 0.00000 0.03478 0.03493 3.07998 D98 1.68887 -0.00309 0.00000 -0.07795 -0.07762 1.61125 D99 -0.41195 -0.00178 0.00000 -0.07010 -0.06978 -0.48173 D100 -2.47910 -0.00194 0.00000 -0.06268 -0.06249 -2.54159 D101 -0.65366 -0.00222 0.00000 -0.03519 -0.03526 -0.68892 D102 -2.75448 -0.00091 0.00000 -0.02734 -0.02742 -2.78190 D103 1.46155 -0.00107 0.00000 -0.01991 -0.02013 1.44142 D104 -2.66478 -0.00027 0.00000 -0.01942 -0.01942 -2.68420 D105 1.51758 0.00105 0.00000 -0.01157 -0.01157 1.50600 D106 -0.54957 0.00089 0.00000 -0.00414 -0.00429 -0.55386 D107 -0.48550 0.00199 0.00000 0.02045 0.02070 -0.46480 D108 -2.55507 0.00455 0.00000 0.05059 0.05086 -2.50420 D109 1.73024 0.00130 0.00000 0.01284 0.01315 1.74339 D110 1.83404 -0.00244 0.00000 -0.02440 -0.02450 1.80954 D111 -0.23553 0.00012 0.00000 0.00575 0.00566 -0.22986 D112 -2.23340 -0.00313 0.00000 -0.03201 -0.03205 -2.26545 D113 -2.44190 -0.00185 0.00000 -0.02097 -0.02108 -2.46299 D114 1.77172 0.00071 0.00000 0.00918 0.00908 1.78080 D115 -0.22616 -0.00254 0.00000 -0.02858 -0.02863 -0.25479 D116 1.02357 0.00093 0.00000 0.03175 0.03183 1.05539 D117 -1.09084 0.00030 0.00000 0.02877 0.02888 -1.06195 D118 -3.10923 0.00212 0.00000 0.03724 0.03729 -3.07194 D119 -3.06813 -0.00235 0.00000 0.00262 0.00247 -3.06566 D120 1.10065 -0.00298 0.00000 -0.00035 -0.00047 1.10018 D121 -0.91774 -0.00115 0.00000 0.00811 0.00793 -0.90981 D122 -1.08778 0.00252 0.00000 0.04052 0.04073 -1.04705 D123 3.08100 0.00189 0.00000 0.03755 0.03779 3.11879 D124 1.06261 0.00371 0.00000 0.04602 0.04619 1.10880 D125 -2.07741 0.00069 0.00000 -0.00092 -0.00095 -2.07836 D126 2.05201 0.00200 0.00000 0.01761 0.01762 2.06963 D127 0.02437 -0.00212 0.00000 -0.02491 -0.02516 -0.00079 D128 2.56710 -0.00155 0.00000 -0.01021 -0.01031 2.55678 D129 -1.58132 -0.00156 0.00000 -0.01564 -0.01585 -1.59717 D130 0.40141 0.00167 0.00000 0.02062 0.02081 0.42222 D131 -0.41906 -0.00019 0.00000 -0.00448 -0.00444 -0.42351 D132 -2.57836 0.00004 0.00000 0.00101 0.00096 -2.57740 D133 1.71160 -0.00156 0.00000 -0.02189 -0.02195 1.68966 D134 1.70375 -0.00218 0.00000 -0.02856 -0.02887 1.67489 D135 -0.45554 -0.00195 0.00000 -0.02306 -0.02347 -0.47901 D136 -2.44877 -0.00355 0.00000 -0.04596 -0.04637 -2.49514 D137 -2.60529 0.00287 0.00000 0.02666 0.02718 -2.57812 D138 1.51860 0.00310 0.00000 0.03215 0.03258 1.55118 D139 -0.47463 0.00150 0.00000 0.00926 0.00967 -0.46496 D140 -0.53020 -0.00057 0.00000 -0.02155 -0.02159 -0.55179 D141 1.62872 -0.00253 0.00000 -0.04165 -0.04184 1.58689 D142 -2.69368 0.00127 0.00000 -0.00120 -0.00104 -2.69472 D143 1.61844 -0.00152 0.00000 -0.03331 -0.03338 1.58506 D144 -2.50582 -0.00348 0.00000 -0.05341 -0.05363 -2.55945 D145 -0.54504 0.00032 0.00000 -0.01296 -0.01283 -0.55787 D146 -2.67186 0.00032 0.00000 -0.00830 -0.00834 -2.68020 D147 -0.51294 -0.00164 0.00000 -0.02840 -0.02858 -0.54152 D148 1.44784 0.00216 0.00000 0.01205 0.01222 1.46006 D149 -1.30625 0.00052 0.00000 0.04858 0.04816 -1.25809 D150 0.85667 0.00108 0.00000 0.02436 0.02467 0.88134 D151 2.89360 0.00073 0.00000 0.03574 0.03572 2.92932 D152 2.83457 -0.00094 0.00000 0.03691 0.03666 2.87123 D153 -1.28569 -0.00039 0.00000 0.01269 0.01317 -1.27252 D154 0.75124 -0.00074 0.00000 0.02407 0.02422 0.77546 D155 0.83976 0.00144 0.00000 0.05285 0.05231 0.89207 D156 3.00269 0.00199 0.00000 0.02863 0.02882 3.03151 D157 -1.24357 0.00164 0.00000 0.04001 0.03987 -1.20370 D158 -0.93394 0.00014 0.00000 -0.02549 -0.02519 -0.95914 D159 1.20435 0.00010 0.00000 -0.02613 -0.02586 1.17849 D160 -3.01055 0.00069 0.00000 -0.01808 -0.01788 -3.02844 D161 3.13096 -0.00144 0.00000 -0.01391 -0.01407 3.11690 D162 -1.01393 -0.00149 0.00000 -0.01454 -0.01473 -1.02866 D163 1.05435 -0.00090 0.00000 -0.00650 -0.00676 1.04760 D164 1.03803 -0.00023 0.00000 -0.01592 -0.01593 1.02211 D165 -3.10686 -0.00028 0.00000 -0.01655 -0.01659 -3.12345 D166 -1.03858 0.00031 0.00000 -0.00851 -0.00862 -1.04719 D167 -0.55797 0.00198 0.00000 0.02115 0.02108 -0.53689 D168 1.56516 -0.00125 0.00000 0.00552 0.00545 1.57061 D169 -2.66984 0.00008 0.00000 0.01717 0.01702 -2.65282 D170 0.89608 0.00060 0.00000 0.00142 0.00134 0.89742 D171 2.97985 -0.00094 0.00000 -0.01548 -0.01547 2.96438 D172 -1.19807 -0.00021 0.00000 -0.00713 -0.00711 -1.20518 D173 -1.19863 0.00017 0.00000 -0.00761 -0.00770 -1.20633 D174 0.88514 -0.00136 0.00000 -0.02450 -0.02452 0.86062 D175 2.99041 -0.00063 0.00000 -0.01615 -0.01616 2.97425 D176 2.99272 -0.00080 0.00000 -0.01961 -0.01970 2.97302 D177 -1.20670 -0.00234 0.00000 -0.03650 -0.03651 -1.24322 D178 0.89857 -0.00161 0.00000 -0.02815 -0.02815 0.87041 D179 -0.79801 -0.00113 0.00000 -0.01301 -0.01314 -0.81115 D180 -2.89397 -0.00221 0.00000 -0.02134 -0.02133 -2.91530 D181 1.32042 -0.00217 0.00000 -0.02136 -0.02137 1.29906 Item Value Threshold Converged? Maximum Force 0.022838 0.000450 NO RMS Force 0.002932 0.000300 NO Maximum Displacement 0.291276 0.001800 NO RMS Displacement 0.064324 0.001200 NO Predicted change in Energy=-1.190118D-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 -2.472124 -1.249336 0.063825 2 6 0 -2.617408 -1.297266 -1.447727 3 6 0 -3.548089 -0.091046 -1.763568 4 6 0 -3.716299 0.613801 -0.398684 5 6 0 -3.736193 -0.587567 0.604951 6 6 0 -2.556384 1.618033 -0.129660 7 6 0 -1.333163 -1.355089 0.763438 8 6 0 0.052125 -1.424967 0.189419 9 6 0 -1.124724 1.172801 -0.494805 10 6 0 0.878349 -0.162606 0.570386 11 6 0 2.254973 -0.127901 -0.182578 12 6 0 2.141144 0.656669 -1.496010 13 6 0 1.720927 2.124174 -1.307939 14 6 0 0.945513 2.381994 -0.005610 15 6 0 0.062337 1.206464 0.507182 16 6 0 -0.356515 1.568780 1.946388 17 6 0 -3.711946 -0.164399 2.076205 18 6 0 -5.002062 -1.457152 0.406354 19 8 0 -0.863272 0.957516 -1.672173 20 16 0 2.907003 -1.842964 -0.632563 21 6 0 4.465079 -1.793036 0.318397 22 6 0 4.939008 -0.347875 0.372400 23 16 0 3.531430 0.647658 0.957136 24 1 0 -1.662510 -1.222308 -1.966453 25 1 0 -3.071695 -2.247765 -1.753223 26 1 0 -4.523428 -0.420593 -2.136221 27 1 0 -3.125815 0.567999 -2.523210 28 1 0 -4.655019 1.180986 -0.355259 29 1 0 -2.608776 1.986749 0.894117 30 1 0 -2.750610 2.485643 -0.773179 31 1 0 -1.374073 -1.237485 1.844898 32 1 0 0.590154 -2.292808 0.584750 33 1 0 0.019176 -1.545226 -0.895816 34 1 0 1.119838 -0.287011 1.631646 35 1 0 1.402258 0.143387 -2.123300 36 1 0 3.090334 0.608610 -2.038151 37 1 0 1.127014 2.432074 -2.173723 38 1 0 2.610372 2.764979 -1.306797 39 1 0 1.645859 2.650846 0.792031 40 1 0 0.306206 3.264440 -0.135238 41 1 0 -0.902962 2.515886 1.984686 42 1 0 -0.970534 0.795625 2.412089 43 1 0 0.537130 1.686480 2.566947 44 1 0 -2.869498 0.479773 2.328854 45 1 0 -4.629112 0.384166 2.314947 46 1 0 -3.664701 -1.037581 2.735973 47 1 0 -5.096061 -1.873623 -0.599373 48 1 0 -4.976344 -2.300586 1.103311 49 1 0 -5.911942 -0.879664 0.609052 50 1 0 4.302098 -2.180210 1.328562 51 1 0 5.191666 -2.441453 -0.182899 52 1 0 5.768783 -0.219676 1.074707 53 1 0 5.266148 -0.003742 -0.613704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4969909 0.1506136 0.1419267 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 2537.9167891042 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 = 2537.8359054644 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.39D-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= 0.999883 0.014638 -0.002233 -0.003913 Ang= 1.76 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 7.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2953 2835. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2939 2012. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -1651.87608671 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -0.000091047 0.001476448 0.000303465 2 6 0.001119893 -0.001957011 0.002548452 3 6 0.000043506 -0.004891762 -0.000769521 4 6 0.000019634 -0.002672321 -0.000780425 5 6 -0.000878904 0.000954551 0.001686363 6 6 -0.002789121 0.001223069 -0.004754498 7 6 0.001883717 -0.001042810 -0.001615634 8 6 -0.001364760 -0.001990662 0.004596257 9 6 0.000799492 0.000026305 -0.000722738 10 6 0.000586079 0.002613254 0.002749548 11 6 -0.002603071 -0.000424157 -0.004421166 12 6 0.003714801 -0.003309399 -0.002001818 13 6 -0.000188257 -0.000728831 -0.002845950 14 6 -0.000819051 -0.000457869 -0.003471749 15 6 -0.002744928 0.001391399 -0.000399217 16 6 0.000041460 0.001245036 -0.000073314 17 6 -0.000336019 0.001090064 0.000165171 18 6 0.000950627 -0.001021450 0.001030953 19 8 0.000112893 -0.001044867 0.001194796 20 16 0.001201970 0.000043901 0.001270299 21 6 0.001120198 0.004249300 0.001685030 22 6 0.004337833 0.000526384 -0.001014321 23 16 -0.000856221 0.000182827 0.000494307 24 1 -0.000656942 -0.000257368 0.000170391 25 1 -0.000487658 0.000055173 0.000159090 26 1 0.000436236 0.001023090 0.000527096 27 1 0.000466157 0.001910963 0.000147696 28 1 -0.000341433 0.001574072 0.000585077 29 1 -0.000097837 -0.000817258 0.001015854 30 1 0.001820415 0.000283773 -0.000215794 31 1 0.000023776 -0.000763759 0.000134882 32 1 -0.000714399 -0.000946973 -0.000981562 33 1 -0.000586218 -0.000263380 -0.000452640 34 1 0.001051017 -0.000700561 0.000045890 35 1 -0.001651571 0.001687508 0.000312460 36 1 -0.000033744 0.001142056 0.000984303 37 1 -0.000346921 0.000350125 0.001972730 38 1 -0.000430475 0.000836031 0.001161624 39 1 0.000975391 -0.000070773 0.001613649 40 1 -0.000523964 0.000858729 0.000114240 41 1 0.000135481 0.000395497 -0.000093520 42 1 0.000415841 -0.000202889 -0.001847068 43 1 0.000282604 -0.000017365 -0.000139278 44 1 -0.000507304 -0.001325713 0.000865048 45 1 -0.000338381 0.000238306 0.000398429 46 1 0.000055625 -0.000517331 0.000072016 47 1 -0.000086150 0.000931051 -0.000318047 48 1 -0.000479394 -0.000040646 0.000385389 49 1 0.000437609 0.001020990 -0.000621433 50 1 -0.000105889 -0.000196288 -0.000293029 51 1 -0.000295929 -0.001710960 -0.001056203 52 1 -0.001473514 0.000126064 0.000244177 53 1 -0.000203152 -0.000083559 0.000254239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004891762 RMS 0.001438794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005723864 RMS 0.000903025 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.53D-03 DEPred=-1.19D-02 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 5.0454D-01 1.4855D+00 Trust test= 8.01D-01 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00260 0.00268 0.00286 Eigenvalues --- 0.00358 0.00370 0.00442 0.00526 0.00622 Eigenvalues --- 0.00920 0.00946 0.01213 0.01447 0.01629 Eigenvalues --- 0.01776 0.02180 0.02277 0.02685 0.03077 Eigenvalues --- 0.03303 0.03433 0.03618 0.03765 0.04022 Eigenvalues --- 0.04068 0.04204 0.04445 0.04516 0.04656 Eigenvalues --- 0.04753 0.04823 0.04852 0.04944 0.04984 Eigenvalues --- 0.05019 0.05092 0.05152 0.05170 0.05210 Eigenvalues --- 0.05422 0.05495 0.05562 0.05575 0.05586 Eigenvalues --- 0.05652 0.05804 0.05881 0.05957 0.06446 Eigenvalues --- 0.06620 0.06920 0.07121 0.07359 0.07748 Eigenvalues --- 0.07932 0.08097 0.08418 0.08492 0.08545 Eigenvalues --- 0.08771 0.08924 0.09115 0.09399 0.09788 Eigenvalues --- 0.10046 0.10133 0.10322 0.10473 0.10873 Eigenvalues --- 0.11004 0.11313 0.11630 0.12035 0.12305 Eigenvalues --- 0.12657 0.13910 0.14196 0.15647 0.15877 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.17445 Eigenvalues --- 0.18770 0.19229 0.19695 0.20153 0.20588 Eigenvalues --- 0.20927 0.21517 0.21552 0.23171 0.24186 Eigenvalues --- 0.24378 0.24605 0.24700 0.25363 0.25436 Eigenvalues --- 0.25731 0.25978 0.26367 0.26921 0.27118 Eigenvalues --- 0.27491 0.27784 0.28071 0.28134 0.28346 Eigenvalues --- 0.28790 0.28946 0.29494 0.29722 0.30159 Eigenvalues --- 0.31494 0.33399 0.33687 0.33741 0.33765 Eigenvalues --- 0.33860 0.33926 0.33961 0.33967 0.33983 Eigenvalues --- 0.34004 0.34013 0.34038 0.34051 0.34078 Eigenvalues --- 0.34081 0.34115 0.34138 0.34169 0.34210 Eigenvalues --- 0.34234 0.34330 0.34334 0.34357 0.34408 Eigenvalues --- 0.34569 0.34835 0.34995 0.35093 0.35148 Eigenvalues --- 0.35402 0.53596 0.86988 RFO step: Lambda=-3.47671091D-03 EMin= 2.29980083D-03 Quartic linear search produced a step of -0.00321. Iteration 1 RMS(Cart)= 0.06115817 RMS(Int)= 0.00092697 Iteration 2 RMS(Cart)= 0.00159886 RMS(Int)= 0.00013543 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00013543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87101 0.00096 0.00003 0.00080 0.00078 2.87179 R2 2.88369 0.00103 -0.00003 -0.00052 -0.00070 2.88300 R3 2.53384 -0.00007 0.00003 -0.00124 -0.00126 2.53258 R4 2.94026 -0.00018 -0.00013 0.00910 0.00908 2.94934 R5 2.05844 -0.00069 0.00000 -0.00203 -0.00203 2.05641 R6 2.07281 -0.00001 -0.00001 0.00024 0.00023 2.07304 R7 2.92023 0.00202 -0.00003 0.01155 0.01163 2.93186 R8 2.06902 -0.00083 0.00001 -0.00277 -0.00276 2.06626 R9 2.06120 -0.00038 0.00002 -0.00182 -0.00180 2.05940 R10 2.95847 0.00407 0.00000 0.01418 0.01415 2.97262 R11 2.94352 0.00510 0.00010 0.01713 0.01729 2.96081 R12 2.07421 -0.00047 0.00000 -0.00132 -0.00132 2.07289 R13 2.89335 0.00038 0.00003 0.00016 0.00019 2.89354 R14 2.92636 -0.00052 0.00000 -0.00175 -0.00175 2.92461 R15 2.91607 0.00175 0.00005 0.00435 0.00444 2.92051 R16 2.05869 -0.00049 -0.00001 -0.00116 -0.00116 2.05752 R17 2.07404 -0.00028 0.00001 -0.00131 -0.00130 2.07274 R18 2.83673 -0.00062 0.00001 -0.00251 -0.00255 2.83419 R19 2.05716 -0.00057 -0.00001 -0.00134 -0.00135 2.05582 R20 2.94054 0.00572 0.00009 0.01635 0.01639 2.95693 R21 2.06915 -0.00152 0.00001 -0.00479 -0.00477 2.06438 R22 2.06429 0.00003 0.00000 0.00013 0.00013 2.06442 R23 2.93622 0.00305 0.00006 0.00934 0.00944 2.94566 R24 2.31513 0.00045 0.00008 -0.00245 -0.00237 2.31276 R25 2.96588 0.00389 0.00006 0.01052 0.01042 2.97630 R26 3.01423 0.00339 0.00010 0.00980 0.00977 3.02400 R27 2.07015 -0.00087 0.00004 -0.00397 -0.00393 2.06622 R28 2.89912 0.00111 0.00001 0.00205 0.00217 2.90129 R29 3.57007 0.00240 -0.00011 0.01516 0.01500 3.58507 R30 3.55036 0.00097 -0.00006 0.00488 0.00480 3.55516 R31 2.90645 0.00088 -0.00007 0.00456 0.00456 2.91101 R32 2.07259 -0.00142 0.00001 -0.00445 -0.00444 2.06816 R33 2.06767 -0.00026 0.00003 -0.00181 -0.00178 2.06589 R34 2.90539 -0.00029 -0.00007 0.00284 0.00280 2.90819 R35 2.06760 -0.00106 0.00002 -0.00366 -0.00365 2.06396 R36 2.07160 -0.00052 0.00001 -0.00183 -0.00182 2.06977 R37 2.94265 0.00118 0.00001 0.00646 0.00654 2.94920 R38 2.06923 -0.00025 0.00001 -0.00124 -0.00122 2.06800 R39 2.07374 0.00003 0.00001 -0.00036 -0.00034 2.07339 R40 2.91412 -0.00028 0.00002 -0.00157 -0.00155 2.91256 R41 2.06757 -0.00010 0.00001 -0.00050 -0.00050 2.06708 R42 2.06289 -0.00185 -0.00002 -0.00424 -0.00427 2.05862 R43 2.06797 0.00007 0.00002 -0.00043 -0.00041 2.06757 R44 2.06016 -0.00164 -0.00002 -0.00370 -0.00372 2.05643 R45 2.06933 0.00021 0.00001 0.00027 0.00028 2.06961 R46 2.07007 -0.00013 0.00001 -0.00059 -0.00058 2.06949 R47 2.06471 -0.00081 0.00001 -0.00251 -0.00250 2.06221 R48 2.06819 0.00031 0.00001 0.00037 0.00038 2.06857 R49 2.07221 -0.00060 0.00000 -0.00162 -0.00162 2.07059 R50 3.45071 0.00233 -0.00010 0.01411 0.01401 3.46472 R51 2.87587 0.00024 -0.00008 0.00341 0.00337 2.87925 R52 2.06741 -0.00027 0.00001 -0.00116 -0.00115 2.06626 R53 2.06981 -0.00041 -0.00001 -0.00093 -0.00094 2.06887 R54 3.44028 0.00211 -0.00010 0.01110 0.01104 3.45132 R55 2.06854 -0.00017 0.00000 -0.00036 -0.00036 2.06818 R56 2.06823 -0.00026 0.00000 -0.00090 -0.00090 2.06734 A1 1.86217 0.00001 0.00003 -0.00939 -0.00979 1.85239 A2 2.21162 -0.00001 0.00000 0.01111 0.01149 2.22311 A3 2.15654 0.00016 -0.00005 0.00274 0.00261 2.15915 A4 1.80771 0.00036 -0.00001 -0.00287 -0.00332 1.80439 A5 1.96903 -0.00004 0.00013 -0.00681 -0.00656 1.96247 A6 1.92201 -0.00015 0.00000 0.00333 0.00345 1.92546 A7 1.95449 -0.00070 -0.00006 -0.00283 -0.00279 1.95170 A8 1.94713 0.00030 -0.00006 0.00591 0.00596 1.95309 A9 1.86509 0.00024 0.00000 0.00329 0.00323 1.86833 A10 1.81257 0.00033 0.00003 0.00035 0.00012 1.81269 A11 1.94830 -0.00054 -0.00009 -0.00255 -0.00258 1.94571 A12 1.95867 -0.00034 0.00004 -0.00629 -0.00617 1.95250 A13 1.91871 0.00006 0.00004 -0.00210 -0.00197 1.91674 A14 1.96240 -0.00037 0.00005 -0.00430 -0.00421 1.95819 A15 1.86471 0.00081 -0.00006 0.01407 0.01398 1.87869 A16 1.79014 -0.00093 0.00001 -0.00546 -0.00560 1.78454 A17 1.94502 0.00130 -0.00001 0.01101 0.01097 1.95600 A18 1.94306 0.00006 -0.00009 0.00734 0.00735 1.95042 A19 1.97521 0.00030 0.00014 0.00760 0.00779 1.98299 A20 1.93939 0.00016 -0.00007 -0.00789 -0.00794 1.93145 A21 1.87221 -0.00083 0.00001 -0.01163 -0.01166 1.86056 A22 1.66587 -0.00068 -0.00002 -0.00623 -0.00643 1.65944 A23 2.03475 0.00084 0.00015 0.00366 0.00386 2.03861 A24 1.96941 -0.00011 -0.00010 -0.00277 -0.00286 1.96656 A25 1.98638 0.00060 -0.00005 0.01392 0.01393 2.00031 A26 1.93808 0.00062 0.00012 -0.00366 -0.00352 1.93457 A27 1.86647 -0.00110 -0.00008 -0.00463 -0.00475 1.86172 A28 2.05329 0.00059 0.00008 0.00073 0.00074 2.05403 A29 1.92272 -0.00110 -0.00001 -0.00568 -0.00569 1.91702 A30 1.85105 0.00076 0.00005 0.00182 0.00189 1.85295 A31 1.94405 0.00015 0.00001 0.00429 0.00439 1.94844 A32 1.82712 -0.00087 -0.00004 -0.01181 -0.01190 1.81522 A33 1.84933 0.00057 -0.00011 0.01173 0.01163 1.86096 A34 2.19942 0.00123 -0.00008 0.01740 0.01754 2.21696 A35 2.06906 -0.00091 0.00007 -0.01195 -0.01202 2.05704 A36 2.00379 -0.00029 -0.00001 -0.00413 -0.00426 1.99953 A37 1.93758 0.00187 0.00016 -0.00341 -0.00352 1.93405 A38 1.93081 -0.00014 -0.00028 0.00750 0.00723 1.93804 A39 1.93604 -0.00118 0.00006 -0.00348 -0.00327 1.93278 A40 1.86888 -0.00094 0.00013 -0.00641 -0.00612 1.86276 A41 1.92682 -0.00008 -0.00006 0.00352 0.00345 1.93028 A42 1.86111 0.00041 -0.00001 0.00252 0.00248 1.86359 A43 2.15311 0.00114 -0.00003 0.01799 0.01752 2.17062 A44 2.06702 -0.00133 0.00001 -0.00579 -0.00675 2.06026 A45 2.04936 0.00030 0.00006 -0.00096 -0.00184 2.04752 A46 1.94573 0.00248 0.00008 0.01486 0.01507 1.96080 A47 1.99871 -0.00047 0.00006 -0.00772 -0.00748 1.99123 A48 1.83600 -0.00026 -0.00017 0.01157 0.01130 1.84729 A49 1.99406 -0.00169 -0.00003 -0.01532 -0.01586 1.97820 A50 1.84827 -0.00078 -0.00003 -0.00621 -0.00619 1.84208 A51 1.82207 0.00064 0.00007 0.00456 0.00475 1.82681 A52 1.93581 0.00055 0.00003 -0.00106 -0.00156 1.93425 A53 1.97896 0.00031 0.00008 0.00412 0.00445 1.98341 A54 1.89022 0.00030 0.00005 -0.00004 0.00017 1.89039 A55 1.86080 0.00016 -0.00004 0.00609 0.00617 1.86697 A56 1.93762 -0.00008 -0.00008 0.00366 0.00380 1.94142 A57 1.85955 -0.00132 -0.00005 -0.01304 -0.01330 1.84624 A58 1.98618 -0.00019 0.00005 -0.01198 -0.01207 1.97411 A59 1.87581 -0.00046 0.00008 -0.01143 -0.01139 1.86442 A60 1.91492 -0.00074 0.00012 -0.00793 -0.00769 1.90723 A61 1.90965 0.00017 -0.00008 0.00190 0.00157 1.91122 A62 1.91720 0.00058 -0.00011 0.01437 0.01428 1.93148 A63 1.85510 0.00068 -0.00007 0.01654 0.01636 1.87145 A64 1.98382 0.00056 0.00006 -0.00558 -0.00582 1.97800 A65 1.89658 -0.00020 0.00001 0.00116 0.00127 1.89786 A66 1.91367 -0.00038 -0.00001 -0.00472 -0.00475 1.90892 A67 1.92764 -0.00032 -0.00003 0.00163 0.00172 1.92936 A68 1.88631 -0.00055 0.00001 -0.00800 -0.00799 1.87832 A69 1.85120 0.00092 -0.00006 0.01704 0.01696 1.86816 A70 2.02461 0.00053 0.00000 0.00576 0.00570 2.03031 A71 1.91308 -0.00022 -0.00009 -0.00645 -0.00671 1.90636 A72 1.90563 0.00048 -0.00006 0.01441 0.01443 1.92006 A73 1.88412 -0.00077 0.00011 -0.01848 -0.01840 1.86572 A74 1.89182 -0.00034 0.00009 -0.00042 -0.00049 1.89133 A75 1.83508 0.00031 -0.00004 0.00499 0.00495 1.84003 A76 1.97992 -0.00141 0.00002 -0.01464 -0.01486 1.96506 A77 1.81038 0.00106 0.00004 0.00717 0.00745 1.81783 A78 1.98169 0.00112 0.00000 0.01673 0.01677 1.99846 A79 1.95072 0.00052 0.00005 -0.00344 -0.00362 1.94709 A80 1.87930 0.00067 0.00001 0.00629 0.00659 1.88589 A81 1.85878 -0.00201 -0.00013 -0.01248 -0.01274 1.84604 A82 1.95164 0.00029 0.00002 0.00081 0.00083 1.95247 A83 1.96548 -0.00012 -0.00002 0.00057 0.00055 1.96603 A84 1.90997 -0.00044 0.00009 -0.00599 -0.00590 1.90406 A85 1.89361 -0.00004 0.00000 0.00009 0.00009 1.89370 A86 1.87015 -0.00005 -0.00004 -0.00012 -0.00016 1.86998 A87 1.86877 0.00037 -0.00006 0.00481 0.00476 1.87353 A88 1.98039 0.00008 0.00003 0.00051 0.00054 1.98093 A89 1.91207 0.00059 0.00005 0.00141 0.00146 1.91353 A90 1.93813 -0.00073 0.00000 -0.00510 -0.00510 1.93303 A91 1.87622 -0.00019 -0.00005 0.00221 0.00215 1.87837 A92 1.87349 0.00042 -0.00002 0.00365 0.00362 1.87711 A93 1.87982 -0.00017 -0.00001 -0.00262 -0.00264 1.87718 A94 1.98496 -0.00049 0.00003 -0.00338 -0.00337 1.98159 A95 1.90909 0.00087 0.00007 0.00381 0.00387 1.91296 A96 1.93783 -0.00160 -0.00003 -0.01028 -0.01032 1.92751 A97 1.86968 0.00011 -0.00004 0.00519 0.00514 1.87482 A98 1.87497 0.00102 -0.00002 0.00538 0.00533 1.88030 A99 1.88350 0.00018 -0.00001 -0.00007 -0.00007 1.88343 A100 1.71694 0.00070 0.00003 0.00982 0.00946 1.72640 A101 1.88616 -0.00016 0.00001 0.00057 0.00046 1.88662 A102 1.92204 -0.00019 -0.00006 0.00271 0.00267 1.92472 A103 1.88755 -0.00032 0.00008 -0.01344 -0.01333 1.87423 A104 1.92804 0.00018 0.00007 -0.00002 0.00002 1.92806 A105 1.95177 -0.00017 -0.00005 -0.00075 -0.00076 1.95101 A106 1.88800 0.00065 -0.00004 0.01061 0.01057 1.89857 A107 1.86492 -0.00056 -0.00004 -0.00222 -0.00238 1.86254 A108 1.94986 0.00023 -0.00004 0.00342 0.00337 1.95323 A109 1.93874 0.00030 0.00005 0.00062 0.00070 1.93944 A110 1.89229 -0.00016 0.00008 -0.01083 -0.01069 1.88160 A111 1.92682 -0.00016 -0.00003 0.00089 0.00088 1.92771 A112 1.89090 0.00032 -0.00003 0.00762 0.00757 1.89847 A113 1.67571 0.00122 0.00006 0.00386 0.00365 1.67936 D1 0.47708 0.00109 -0.00005 0.04904 0.04891 0.52599 D2 2.59399 0.00045 -0.00006 0.04012 0.03997 2.63396 D3 -1.60710 0.00062 0.00002 0.04211 0.04212 -1.56498 D4 -2.32729 0.00058 0.00004 0.03557 0.03564 -2.29166 D5 -0.21037 -0.00006 0.00003 0.02665 0.02669 -0.18368 D6 1.87172 0.00010 0.00011 0.02864 0.02885 1.90056 D7 -0.83546 -0.00086 0.00006 -0.03763 -0.03752 -0.87298 D8 -2.93126 -0.00148 0.00007 -0.05167 -0.05155 -2.98280 D9 1.18157 -0.00054 0.00015 -0.04580 -0.04560 1.13596 D10 1.98222 -0.00040 -0.00002 -0.02255 -0.02258 1.95964 D11 -0.11358 -0.00102 0.00000 -0.03660 -0.03661 -0.15019 D12 -2.28395 -0.00009 0.00008 -0.03073 -0.03066 -2.31461 D13 0.09843 0.00139 0.00012 0.02156 0.02164 0.12007 D14 3.07305 0.00155 0.00001 0.03105 0.03092 3.10397 D15 -2.65301 0.00082 0.00021 0.00766 0.00790 -2.64511 D16 0.32160 0.00098 0.00009 0.01715 0.01719 0.33879 D17 0.10167 -0.00012 0.00005 -0.03871 -0.03863 0.06304 D18 -1.96469 -0.00012 0.00003 -0.03517 -0.03509 -1.99979 D19 2.22565 -0.00054 0.00014 -0.04709 -0.04694 2.17871 D20 -2.02500 0.00008 -0.00007 -0.02720 -0.02723 -2.05223 D21 2.19182 0.00008 -0.00009 -0.02366 -0.02370 2.16812 D22 0.09898 -0.00034 0.00003 -0.03559 -0.03554 0.06344 D23 2.16853 0.00005 0.00001 -0.03355 -0.03357 2.13496 D24 0.10217 0.00006 -0.00001 -0.03001 -0.03004 0.07214 D25 -1.99067 -0.00037 0.00011 -0.04194 -0.04188 -2.03255 D26 -0.62316 -0.00006 -0.00002 0.02006 0.02005 -0.60311 D27 1.49527 0.00040 0.00014 0.03133 0.03146 1.52673 D28 -2.69842 0.00026 0.00009 0.02896 0.02912 -2.66930 D29 1.46348 -0.00047 -0.00010 0.01625 0.01613 1.47961 D30 -2.70128 -0.00002 0.00007 0.02752 0.02755 -2.67373 D31 -0.61178 -0.00016 0.00002 0.02515 0.02520 -0.58658 D32 -2.74465 0.00034 -0.00011 0.02978 0.02969 -2.71496 D33 -0.62623 0.00079 0.00006 0.04105 0.04110 -0.58512 D34 1.46327 0.00066 0.00001 0.03868 0.03876 1.50203 D35 0.87632 0.00029 -0.00003 0.00971 0.00961 0.88593 D36 3.00976 0.00111 0.00011 0.01577 0.01581 3.02557 D37 -1.16624 0.00056 0.00005 0.01690 0.01689 -1.14935 D38 -1.22132 -0.00084 -0.00011 -0.00395 -0.00403 -1.22535 D39 0.91212 -0.00002 0.00003 0.00211 0.00217 0.91429 D40 3.01931 -0.00058 -0.00002 0.00324 0.00324 3.02255 D41 2.95416 -0.00009 -0.00016 0.01151 0.01137 2.96553 D42 -1.19559 0.00072 -0.00002 0.01757 0.01757 -1.17802 D43 0.91160 0.00017 -0.00007 0.01870 0.01865 0.93024 D44 -0.73583 -0.00049 0.00006 -0.03199 -0.03181 -0.76764 D45 -2.98927 -0.00016 -0.00001 -0.03331 -0.03326 -3.02254 D46 1.30013 -0.00070 0.00010 -0.04525 -0.04511 1.25502 D47 1.27102 -0.00062 0.00016 -0.02684 -0.02659 1.24443 D48 -0.98242 -0.00029 0.00009 -0.02815 -0.02804 -1.01046 D49 -2.97619 -0.00083 0.00020 -0.04010 -0.03989 -3.01609 D50 -2.86679 -0.00081 0.00016 -0.04017 -0.03989 -2.90668 D51 1.16296 -0.00048 0.00009 -0.04148 -0.04135 1.12161 D52 -0.83082 -0.00102 0.00020 -0.05343 -0.05319 -0.88401 D53 0.94589 0.00021 0.00005 0.01423 0.01425 0.96014 D54 3.04269 0.00043 0.00003 0.01838 0.01839 3.06108 D55 -1.16622 0.00015 0.00006 0.01288 0.01292 -1.15330 D56 -0.96847 0.00012 0.00001 0.01032 0.01036 -0.95811 D57 1.12833 0.00035 0.00000 0.01447 0.01450 1.14283 D58 -3.08058 0.00006 0.00002 0.00898 0.00903 -3.07155 D59 -3.11532 -0.00025 -0.00005 0.00928 0.00923 -3.10608 D60 -1.01852 -0.00003 -0.00006 0.01343 0.01338 -1.00514 D61 1.05576 -0.00031 -0.00004 0.00794 0.00790 1.06367 D62 -0.81826 0.00007 0.00001 0.01041 0.01049 -0.80777 D63 1.27109 0.00050 0.00002 0.01749 0.01758 1.28867 D64 -2.93534 0.00029 0.00004 0.01350 0.01359 -2.92174 D65 1.02843 -0.00046 -0.00001 -0.00053 -0.00059 1.02784 D66 3.11778 -0.00003 0.00000 0.00656 0.00650 3.12428 D67 -1.08865 -0.00024 0.00002 0.00256 0.00251 -1.08614 D68 -3.07819 -0.00007 -0.00005 0.01135 0.01130 -3.06689 D69 -0.98884 0.00036 -0.00004 0.01843 0.01839 -0.97045 D70 1.08792 0.00015 -0.00002 0.01443 0.01440 1.10232 D71 -2.20616 0.00066 0.00026 -0.00804 -0.00779 -2.21395 D72 1.11734 -0.00012 -0.00002 -0.08177 -0.08173 1.03561 D73 0.03722 -0.00026 0.00032 -0.01142 -0.01109 0.02613 D74 -2.92247 -0.00104 0.00004 -0.08515 -0.08502 -3.00749 D75 2.02815 0.00000 0.00018 -0.00218 -0.00201 2.02615 D76 -0.93154 -0.00077 -0.00010 -0.07591 -0.07594 -1.00748 D77 1.98505 0.00095 -0.00010 0.04507 0.04483 2.02988 D78 -2.22581 0.00089 -0.00003 0.03972 0.03958 -2.18623 D79 -0.16412 0.00057 -0.00018 0.04542 0.04519 -0.11894 D80 -0.99500 0.00086 0.00000 0.03664 0.03654 -0.95846 D81 1.07733 0.00080 0.00007 0.03130 0.03129 1.10862 D82 3.13901 0.00047 -0.00008 0.03700 0.03690 -3.10728 D83 -3.00485 0.00059 -0.00021 -0.01671 -0.01670 -3.02155 D84 -0.70705 0.00010 -0.00012 -0.03173 -0.03211 -0.73915 D85 1.28297 0.00047 -0.00011 -0.02291 -0.02316 1.25981 D86 1.16906 0.00026 -0.00005 -0.01983 -0.01961 1.14945 D87 -2.81632 -0.00024 0.00004 -0.03484 -0.03502 -2.85134 D88 -0.82630 0.00014 0.00005 -0.02602 -0.02607 -0.85237 D89 -0.85038 0.00034 -0.00007 -0.02106 -0.02091 -0.87129 D90 1.44742 -0.00015 0.00002 -0.03607 -0.03632 1.41110 D91 -2.84575 0.00022 0.00003 -0.02725 -0.02737 -2.87311 D92 2.27163 -0.00028 -0.00035 0.01294 0.01269 2.28432 D93 -1.89156 0.00028 -0.00025 0.00538 0.00496 -1.88660 D94 0.11858 -0.00095 -0.00038 0.00274 0.00234 0.12093 D95 -1.05015 0.00033 -0.00008 0.08549 0.08563 -0.96452 D96 1.06984 0.00089 0.00002 0.07792 0.07790 1.14775 D97 3.07998 -0.00034 -0.00011 0.07529 0.07529 -3.12791 D98 1.61125 -0.00032 0.00025 -0.07339 -0.07328 1.53797 D99 -0.48173 -0.00114 0.00022 -0.08332 -0.08321 -0.56494 D100 -2.54159 0.00012 0.00020 -0.06953 -0.06943 -2.61102 D101 -0.68892 -0.00044 0.00011 -0.06223 -0.06209 -0.75101 D102 -2.78190 -0.00125 0.00009 -0.07216 -0.07203 -2.85393 D103 1.44142 0.00000 0.00006 -0.05838 -0.05825 1.38317 D104 -2.68420 0.00014 0.00006 -0.05598 -0.05601 -2.74022 D105 1.50600 -0.00067 0.00004 -0.06591 -0.06595 1.44005 D106 -0.55386 0.00059 0.00001 -0.05212 -0.05217 -0.60603 D107 -0.46480 -0.00001 -0.00007 0.04692 0.04673 -0.41807 D108 -2.50420 -0.00078 -0.00016 0.04989 0.04951 -2.45470 D109 1.74339 0.00095 -0.00004 0.06312 0.06298 1.80637 D110 1.80954 0.00152 0.00008 0.04620 0.04621 1.85575 D111 -0.22986 0.00074 -0.00002 0.04918 0.04898 -0.18088 D112 -2.26545 0.00248 0.00010 0.06241 0.06245 -2.20300 D113 -2.46299 0.00014 0.00007 0.03396 0.03390 -2.42908 D114 1.78080 -0.00063 -0.00003 0.03693 0.03668 1.81748 D115 -0.25479 0.00110 0.00009 0.05016 0.05015 -0.20464 D116 1.05539 0.00022 -0.00010 0.02858 0.02834 1.08374 D117 -1.06195 0.00045 -0.00009 0.04191 0.04172 -1.02023 D118 -3.07194 0.00028 -0.00012 0.03268 0.03252 -3.03942 D119 -3.06566 0.00105 -0.00001 0.03704 0.03698 -3.02868 D120 1.10018 0.00128 0.00000 0.05037 0.05036 1.15054 D121 -0.90981 0.00111 -0.00003 0.04114 0.04116 -0.86865 D122 -1.04705 -0.00047 -0.00013 0.02689 0.02663 -1.02041 D123 3.11879 -0.00024 -0.00012 0.04022 0.04001 -3.12438 D124 1.10880 -0.00041 -0.00015 0.03099 0.03082 1.13962 D125 -2.07836 0.00027 0.00000 -0.03527 -0.03540 -2.11376 D126 2.06963 -0.00074 -0.00006 -0.04079 -0.04062 2.02901 D127 -0.00079 -0.00006 0.00008 -0.04153 -0.04139 -0.04217 D128 2.55678 -0.00013 0.00003 0.03334 0.03358 2.59036 D129 -1.59717 0.00070 0.00005 0.03430 0.03415 -1.56302 D130 0.42222 0.00009 -0.00007 0.03600 0.03583 0.45805 D131 -0.42351 0.00013 0.00001 0.02027 0.02034 -0.40316 D132 -2.57740 0.00031 0.00000 0.02116 0.02121 -2.55619 D133 1.68966 -0.00047 0.00007 0.00275 0.00284 1.69250 D134 1.67489 -0.00046 0.00009 -0.00097 -0.00092 1.67397 D135 -0.47901 -0.00029 0.00008 -0.00008 -0.00005 -0.47906 D136 -2.49514 -0.00106 0.00015 -0.01849 -0.01842 -2.51355 D137 -2.57812 0.00080 -0.00009 0.02831 0.02830 -2.54982 D138 1.55118 0.00097 -0.00010 0.02920 0.02916 1.58034 D139 -0.46496 0.00020 -0.00003 0.01079 0.01080 -0.45416 D140 -0.55179 -0.00005 0.00007 -0.03062 -0.03047 -0.58227 D141 1.58689 -0.00087 0.00013 -0.05622 -0.05612 1.53076 D142 -2.69472 -0.00036 0.00000 -0.04584 -0.04592 -2.74064 D143 1.58506 -0.00015 0.00011 -0.03188 -0.03170 1.55336 D144 -2.55945 -0.00097 0.00017 -0.05749 -0.05735 -2.61680 D145 -0.55787 -0.00046 0.00004 -0.04711 -0.04715 -0.60502 D146 -2.68020 0.00046 0.00003 -0.01517 -0.01506 -2.69526 D147 -0.54152 -0.00037 0.00009 -0.04078 -0.04071 -0.58223 D148 1.46006 0.00015 -0.00004 -0.03040 -0.03051 1.42954 D149 -1.25809 0.00030 -0.00015 0.01208 0.01182 -1.24628 D150 0.88134 -0.00045 -0.00008 -0.00295 -0.00340 0.87794 D151 2.92932 -0.00057 -0.00011 -0.00475 -0.00501 2.92431 D152 2.87123 0.00084 -0.00012 0.03125 0.03117 2.90240 D153 -1.27252 0.00009 -0.00004 0.01622 0.01595 -1.25656 D154 0.77546 -0.00003 -0.00008 0.01442 0.01434 0.78980 D155 0.89207 0.00104 -0.00017 0.03494 0.03480 0.92688 D156 3.03151 0.00028 -0.00009 0.01991 0.01959 3.05109 D157 -1.20370 0.00016 -0.00013 0.01811 0.01798 -1.18572 D158 -0.95914 -0.00063 0.00008 -0.03472 -0.03466 -0.99380 D159 1.17849 -0.00056 0.00008 -0.03358 -0.03351 1.14498 D160 -3.02844 -0.00047 0.00006 -0.03119 -0.03116 -3.05959 D161 3.11690 -0.00010 0.00005 -0.03251 -0.03256 3.08434 D162 -1.02866 -0.00003 0.00005 -0.03136 -0.03141 -1.06007 D163 1.04760 0.00006 0.00002 -0.02898 -0.02905 1.01854 D164 1.02211 0.00001 0.00005 -0.02505 -0.02488 0.99723 D165 -3.12345 0.00008 0.00005 -0.02390 -0.02374 3.13600 D166 -1.04719 0.00018 0.00003 -0.02152 -0.02138 -1.06857 D167 -0.53689 -0.00022 -0.00007 0.03307 0.03313 -0.50376 D168 1.57061 -0.00022 -0.00002 0.03502 0.03504 1.60565 D169 -2.65282 0.00027 -0.00005 0.04144 0.04142 -2.61140 D170 0.89742 -0.00034 0.00000 -0.01492 -0.01497 0.88245 D171 2.96438 -0.00075 0.00005 -0.02751 -0.02752 2.93686 D172 -1.20518 0.00003 0.00002 -0.01497 -0.01496 -1.22014 D173 -1.20633 -0.00011 0.00002 -0.01858 -0.01855 -1.22488 D174 0.86062 -0.00052 0.00008 -0.03118 -0.03110 0.82953 D175 2.97425 0.00026 0.00005 -0.01863 -0.01854 2.95571 D176 2.97302 -0.00094 0.00006 -0.03153 -0.03148 2.94154 D177 -1.24322 -0.00135 0.00012 -0.04412 -0.04403 -1.28724 D178 0.87041 -0.00057 0.00009 -0.03158 -0.03147 0.83894 D179 -0.81115 -0.00044 0.00004 -0.01942 -0.01937 -0.83052 D180 -2.91530 -0.00030 0.00007 -0.01629 -0.01624 -2.93153 D181 1.29906 -0.00051 0.00007 -0.01952 -0.01948 1.27958 Item Value Threshold Converged? Maximum Force 0.005724 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.262343 0.001800 NO RMS Displacement 0.060988 0.001200 NO Predicted change in Energy=-2.154932D-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 -2.522859 -1.236628 0.075585 2 6 0 -2.737188 -1.334710 -1.425709 3 6 0 -3.618366 -0.087274 -1.747095 4 6 0 -3.733888 0.646963 -0.385253 5 6 0 -3.763348 -0.548396 0.636858 6 6 0 -2.547894 1.643738 -0.151370 7 6 0 -1.363445 -1.337612 0.740153 8 6 0 0.011638 -1.429005 0.148415 9 6 0 -1.122776 1.158941 -0.501333 10 6 0 0.873976 -0.187058 0.551335 11 6 0 2.264042 -0.157776 -0.188568 12 6 0 2.149160 0.566205 -1.537565 13 6 0 1.733756 2.042970 -1.397707 14 6 0 0.992036 2.345654 -0.083708 15 6 0 0.087949 1.204963 0.479384 16 6 0 -0.270411 1.626068 1.918043 17 6 0 -3.714316 -0.129969 2.108956 18 6 0 -5.047119 -1.394096 0.458264 19 8 0 -0.898568 0.816270 -1.654651 20 16 0 2.973282 -1.881140 -0.543696 21 6 0 4.556326 -1.730490 0.368896 22 6 0 4.965840 -0.262924 0.367034 23 16 0 3.513774 0.688356 0.934623 24 1 0 -1.801178 -1.322635 -1.980624 25 1 0 -3.248052 -2.272376 -1.677150 26 1 0 -4.612559 -0.378674 -2.096710 27 1 0 -3.168573 0.540188 -2.516258 28 1 0 -4.656555 1.236405 -0.318232 29 1 0 -2.598001 2.047129 0.858697 30 1 0 -2.717120 2.485321 -0.834142 31 1 0 -1.383350 -1.206822 1.819971 32 1 0 0.539536 -2.311395 0.517325 33 1 0 -0.040530 -1.524316 -0.938613 34 1 0 1.108877 -0.317931 1.611152 35 1 0 1.396349 0.028662 -2.122440 36 1 0 3.097606 0.481405 -2.074588 37 1 0 1.118221 2.317236 -2.257238 38 1 0 2.627024 2.676063 -1.427606 39 1 0 1.722192 2.586559 0.695020 40 1 0 0.378772 3.248239 -0.198050 41 1 0 -0.761569 2.603041 1.946225 42 1 0 -0.911678 0.902182 2.419549 43 1 0 0.648578 1.710059 2.505817 44 1 0 -2.864662 0.505258 2.351423 45 1 0 -4.624827 0.422069 2.365206 46 1 0 -3.666329 -1.008681 2.760769 47 1 0 -5.155675 -1.815461 -0.542508 48 1 0 -5.038386 -2.228978 1.166167 49 1 0 -5.936384 -0.787682 0.663314 50 1 0 4.439031 -2.093447 1.393624 51 1 0 5.291366 -2.358074 -0.145342 52 1 0 5.787205 -0.067214 1.063337 53 1 0 5.267655 0.060869 -0.633404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5022457 0.1481257 0.1400174 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 2531.2257153940 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 = 2531.1449180968 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999895 0.014274 -0.001987 0.001301 Ang= 1.66 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= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2956 2018. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1368 1149. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -1651.87696375 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 0.000244563 -0.001862800 0.002972077 2 6 0.000792443 0.001084178 -0.001556341 3 6 -0.000413782 -0.000633417 0.000306695 4 6 0.001066360 0.000040021 -0.000167888 5 6 0.000275574 0.001740410 0.000355916 6 6 -0.000338012 0.001155244 -0.002554223 7 6 0.000212435 0.000983017 -0.000265956 8 6 0.001660749 -0.000433601 0.000369566 9 6 0.001626235 -0.000079705 0.009018934 10 6 0.001651072 -0.000906192 0.000748121 11 6 -0.002084086 0.000517213 -0.001628763 12 6 0.000786305 -0.000122797 0.000209564 13 6 -0.000885780 0.000396321 -0.000251501 14 6 -0.000485531 -0.001186850 -0.001080295 15 6 -0.001946424 -0.000543488 -0.003523788 16 6 0.000172276 -0.000887086 0.000045202 17 6 -0.000164263 -0.000398302 -0.000609519 18 6 -0.000074819 -0.000596742 0.000167550 19 8 0.001964282 0.000051644 -0.005947617 20 16 -0.002072618 -0.000050961 0.002156815 21 6 0.000043887 0.001899514 -0.000396714 22 6 0.001257572 -0.000510736 0.000538952 23 16 0.001550820 0.000151438 0.000805992 24 1 0.000385393 -0.000240519 -0.000127062 25 1 -0.000615644 0.000475662 -0.000193679 26 1 0.000222972 -0.000028238 -0.000030516 27 1 0.000300950 0.000875763 0.000011628 28 1 -0.000185836 0.000352257 0.000270885 29 1 -0.000693123 0.000565006 0.000379444 30 1 -0.000208482 0.000074632 -0.000315899 31 1 -0.000627995 0.000447598 -0.000772076 32 1 0.000190936 0.000084416 0.000896041 33 1 -0.000284065 0.000542593 -0.000983167 34 1 0.000250135 -0.000326057 0.001770772 35 1 -0.000327973 -0.000055491 -0.000294746 36 1 -0.000236326 -0.000130348 -0.000470048 37 1 -0.000432050 -0.000491730 0.000625806 38 1 -0.000324583 -0.000233554 -0.000150084 39 1 0.000021032 -0.000651788 -0.000341029 40 1 0.000321082 0.000045513 -0.000456395 41 1 -0.000460882 -0.000478666 -0.000205226 42 1 -0.000325995 -0.000523624 0.000735275 43 1 -0.000173101 0.000205091 0.000204886 44 1 0.000177072 0.000398092 -0.000656538 45 1 -0.000179747 0.000316216 0.000020839 46 1 0.000257128 -0.000073910 0.000018817 47 1 -0.000625335 0.000284214 0.000396245 48 1 -0.000164334 -0.000089025 0.000148637 49 1 -0.000043811 0.000114861 -0.000055315 50 1 0.000005616 -0.000517360 0.000100712 51 1 -0.000166767 -0.000717181 -0.000476861 52 1 -0.000569177 -0.000116949 0.000278894 53 1 -0.000326351 0.000086205 -0.000043018 ------------------------------------------------------------------- Cartesian Forces: Max 0.009018934 RMS 0.001191785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004612304 RMS 0.000794317 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -8.77D-04 DEPred=-2.15D-03 R= 4.07D-01 Trust test= 4.07D-01 RLast= 4.95D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00217 0.00230 0.00241 0.00285 0.00313 Eigenvalues --- 0.00371 0.00406 0.00447 0.00535 0.00767 Eigenvalues --- 0.00938 0.01014 0.01203 0.01456 0.01709 Eigenvalues --- 0.01867 0.02210 0.02276 0.02702 0.03158 Eigenvalues --- 0.03292 0.03474 0.03553 0.03793 0.03845 Eigenvalues --- 0.04075 0.04217 0.04441 0.04493 0.04628 Eigenvalues --- 0.04757 0.04779 0.04882 0.04965 0.05010 Eigenvalues --- 0.05031 0.05156 0.05189 0.05211 0.05222 Eigenvalues --- 0.05423 0.05495 0.05590 0.05607 0.05610 Eigenvalues --- 0.05720 0.05853 0.05901 0.06056 0.06368 Eigenvalues --- 0.06750 0.06889 0.07020 0.07466 0.07794 Eigenvalues --- 0.07982 0.08083 0.08368 0.08456 0.08517 Eigenvalues --- 0.08777 0.08980 0.09074 0.09393 0.09752 Eigenvalues --- 0.10021 0.10118 0.10316 0.10447 0.10882 Eigenvalues --- 0.11019 0.11337 0.11612 0.11952 0.12312 Eigenvalues --- 0.12639 0.13877 0.14117 0.15709 0.15841 Eigenvalues --- 0.15932 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.16053 0.17645 Eigenvalues --- 0.18741 0.19233 0.19759 0.20204 0.20545 Eigenvalues --- 0.20922 0.21465 0.21571 0.22675 0.24146 Eigenvalues --- 0.24380 0.24763 0.25077 0.25380 0.25435 Eigenvalues --- 0.25764 0.25837 0.26183 0.26926 0.27207 Eigenvalues --- 0.27458 0.27764 0.28071 0.28319 0.28627 Eigenvalues --- 0.28834 0.29184 0.29481 0.30136 0.30461 Eigenvalues --- 0.31509 0.33410 0.33689 0.33737 0.33755 Eigenvalues --- 0.33827 0.33918 0.33954 0.33967 0.33987 Eigenvalues --- 0.34005 0.34029 0.34037 0.34067 0.34075 Eigenvalues --- 0.34081 0.34106 0.34144 0.34182 0.34211 Eigenvalues --- 0.34255 0.34325 0.34333 0.34356 0.34397 Eigenvalues --- 0.34572 0.34839 0.35008 0.35093 0.35170 Eigenvalues --- 0.35670 0.53644 0.87018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.97861719D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65480 0.34520 Iteration 1 RMS(Cart)= 0.07295882 RMS(Int)= 0.02225454 Iteration 2 RMS(Cart)= 0.02183377 RMS(Int)= 0.00240827 Iteration 3 RMS(Cart)= 0.00189499 RMS(Int)= 0.00194282 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00194282 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87179 -0.00021 -0.00027 0.00049 0.00021 2.87200 R2 2.88300 -0.00036 0.00024 -0.00065 -0.00167 2.88133 R3 2.53258 -0.00025 0.00043 -0.00204 -0.00246 2.53012 R4 2.94934 0.00063 -0.00313 0.01190 0.00970 2.95904 R5 2.05641 0.00037 0.00070 -0.00284 -0.00214 2.05427 R6 2.07304 -0.00053 -0.00008 -0.00075 -0.00083 2.07222 R7 2.93186 0.00010 -0.00401 0.01980 0.01623 2.94809 R8 2.06626 -0.00008 0.00095 -0.00483 -0.00388 2.06238 R9 2.05940 -0.00006 0.00062 -0.00294 -0.00232 2.05708 R10 2.97262 0.00022 -0.00488 0.02829 0.02212 2.99473 R11 2.96081 -0.00094 -0.00597 0.03004 0.02441 2.98522 R12 2.07289 -0.00003 0.00045 -0.00241 -0.00195 2.07094 R13 2.89354 -0.00004 -0.00007 0.00083 0.00076 2.89430 R14 2.92461 0.00092 0.00061 -0.00098 -0.00037 2.92423 R15 2.92051 -0.00095 -0.00153 0.00675 0.00593 2.92643 R16 2.05752 0.00090 0.00040 -0.00050 -0.00009 2.05743 R17 2.07274 0.00028 0.00045 -0.00150 -0.00105 2.07169 R18 2.83419 -0.00048 0.00088 -0.00551 -0.00513 2.82905 R19 2.05582 0.00047 0.00047 -0.00162 -0.00116 2.05466 R20 2.95693 -0.00099 -0.00566 0.02847 0.02260 2.97953 R21 2.06438 0.00078 0.00165 -0.00673 -0.00509 2.05929 R22 2.06442 -0.00029 -0.00005 -0.00034 -0.00038 2.06404 R23 2.94566 -0.00409 -0.00326 0.00776 0.00530 2.95096 R24 2.31276 0.00245 0.00082 -0.00086 -0.00004 2.31272 R25 2.97630 -0.00302 -0.00360 0.01323 0.00975 2.98605 R26 3.02400 0.00221 -0.00337 0.02306 0.02062 3.04462 R27 2.06622 0.00042 0.00136 -0.00542 -0.00407 2.06215 R28 2.90129 0.00117 -0.00075 0.00898 0.00818 2.90948 R29 3.58507 -0.00022 -0.00518 0.02403 0.01855 3.60361 R30 3.55516 -0.00001 -0.00166 0.00601 0.00415 3.55931 R31 2.91101 0.00091 -0.00157 0.01118 0.00939 2.92040 R32 2.06816 -0.00007 0.00153 -0.00781 -0.00628 2.06188 R33 2.06589 -0.00006 0.00061 -0.00273 -0.00212 2.06377 R34 2.90819 -0.00087 -0.00097 0.00101 -0.00010 2.90809 R35 2.06396 0.00027 0.00126 -0.00562 -0.00436 2.05959 R36 2.06977 -0.00014 0.00063 -0.00333 -0.00270 2.06707 R37 2.94920 0.00071 -0.00226 0.01033 0.00812 2.95732 R38 2.06800 -0.00061 0.00042 -0.00310 -0.00267 2.06533 R39 2.07339 0.00003 0.00012 -0.00033 -0.00021 2.07318 R40 2.91256 -0.00030 0.00054 -0.00315 -0.00261 2.90996 R41 2.06708 0.00054 0.00017 0.00025 0.00042 2.06750 R42 2.05862 0.00086 0.00147 -0.00641 -0.00494 2.05368 R43 2.06757 0.00012 0.00014 -0.00017 -0.00003 2.06753 R44 2.05643 0.00075 0.00129 -0.00564 -0.00435 2.05208 R45 2.06961 0.00010 -0.00010 0.00084 0.00075 2.07036 R46 2.06949 0.00001 0.00020 -0.00090 -0.00070 2.06879 R47 2.06221 -0.00057 0.00086 -0.00543 -0.00456 2.05764 R48 2.06857 0.00009 -0.00013 0.00112 0.00099 2.06955 R49 2.07059 0.00002 0.00056 -0.00288 -0.00232 2.06827 R50 3.46472 0.00008 -0.00484 0.02437 0.01960 3.48433 R51 2.87925 -0.00070 -0.00116 0.00331 0.00243 2.88168 R52 2.06626 -0.00023 0.00040 -0.00229 -0.00189 2.06437 R53 2.06887 -0.00020 0.00032 -0.00217 -0.00184 2.06703 R54 3.45132 -0.00008 -0.00381 0.01735 0.01376 3.46508 R55 2.06818 -0.00023 0.00012 -0.00115 -0.00102 2.06715 R56 2.06734 -0.00019 0.00031 -0.00187 -0.00156 2.06578 A1 1.85239 0.00066 0.00338 -0.01106 -0.00747 1.84492 A2 2.22311 0.00038 -0.00397 0.01394 0.01309 2.23620 A3 2.15915 -0.00125 -0.00090 -0.00494 -0.00932 2.14983 A4 1.80439 -0.00009 0.00115 -0.00322 -0.00373 1.80065 A5 1.96247 0.00028 0.00226 -0.00725 -0.00431 1.95816 A6 1.92546 -0.00025 -0.00119 0.00240 0.00154 1.92700 A7 1.95170 0.00006 0.00096 -0.00577 -0.00477 1.94692 A8 1.95309 -0.00011 -0.00206 0.00726 0.00605 1.95914 A9 1.86833 0.00010 -0.00112 0.00632 0.00497 1.87330 A10 1.81269 -0.00014 -0.00004 0.00381 0.00258 1.81527 A11 1.94571 -0.00004 0.00089 -0.00582 -0.00442 1.94130 A12 1.95250 -0.00014 0.00213 -0.01486 -0.01258 1.93992 A13 1.91674 0.00027 0.00068 -0.00030 0.00090 1.91764 A14 1.95819 -0.00016 0.00145 -0.01032 -0.00872 1.94947 A15 1.87869 0.00019 -0.00483 0.02600 0.02099 1.89968 A16 1.78454 0.00030 0.00193 0.00205 0.00377 1.78831 A17 1.95600 0.00013 -0.00379 0.02152 0.01695 1.97295 A18 1.95042 0.00055 -0.00254 0.01389 0.01198 1.96240 A19 1.98299 -0.00043 -0.00269 0.00853 0.00594 1.98893 A20 1.93145 -0.00026 0.00274 -0.02039 -0.01816 1.91329 A21 1.86056 -0.00025 0.00402 -0.02386 -0.01951 1.84105 A22 1.65944 0.00006 0.00222 -0.00593 -0.00412 1.65532 A23 2.03861 -0.00006 -0.00133 0.00442 0.00288 2.04149 A24 1.96656 0.00022 0.00099 -0.00063 0.00087 1.96742 A25 2.00031 -0.00037 -0.00481 0.01505 0.01044 2.01075 A26 1.93457 0.00005 0.00121 -0.00154 -0.00018 1.93439 A27 1.86172 0.00010 0.00164 -0.01012 -0.00867 1.85305 A28 2.05403 -0.00005 -0.00026 -0.00208 -0.00395 2.05008 A29 1.91702 -0.00121 0.00197 -0.02109 -0.01878 1.89824 A30 1.85295 0.00115 -0.00065 0.01738 0.01724 1.87019 A31 1.94844 0.00068 -0.00152 0.00439 0.00405 1.95248 A32 1.81522 -0.00045 0.00411 -0.01447 -0.01078 1.80444 A33 1.86096 -0.00002 -0.00401 0.02052 0.01644 1.87740 A34 2.21696 0.00119 -0.00605 0.02779 0.02565 2.24261 A35 2.05704 -0.00065 0.00415 -0.02090 -0.01892 2.03812 A36 1.99953 -0.00056 0.00147 -0.00862 -0.00902 1.99051 A37 1.93405 -0.00252 0.00122 -0.01540 -0.01732 1.91673 A38 1.93804 -0.00012 -0.00249 0.00883 0.00597 1.94400 A39 1.93278 0.00172 0.00113 -0.00033 0.00289 1.93567 A40 1.86276 0.00110 0.00211 -0.00431 -0.00038 1.86238 A41 1.93028 -0.00003 -0.00119 0.00319 0.00197 1.93224 A42 1.86359 -0.00009 -0.00086 0.00893 0.00762 1.87121 A43 2.17062 -0.00461 -0.00605 0.00022 -0.01869 2.15194 A44 2.06026 0.00391 0.00233 -0.01576 -0.03595 2.02431 A45 2.04752 0.00047 0.00064 -0.01539 -0.03675 2.01077 A46 1.96080 -0.00093 -0.00520 0.02316 0.01898 1.97978 A47 1.99123 0.00060 0.00258 -0.01419 -0.01276 1.97848 A48 1.84729 -0.00093 -0.00390 0.00546 0.00142 1.84871 A49 1.97820 0.00017 0.00547 -0.02442 -0.01923 1.95897 A50 1.84208 0.00049 0.00214 -0.00618 -0.00435 1.83773 A51 1.82681 0.00064 -0.00164 0.01888 0.01822 1.84504 A52 1.93425 -0.00100 0.00054 0.00074 0.00113 1.93538 A53 1.98341 -0.00230 -0.00154 -0.01199 -0.01316 1.97025 A54 1.89039 0.00163 -0.00006 0.01110 0.01097 1.90137 A55 1.86697 0.00192 -0.00213 0.01508 0.01294 1.87991 A56 1.94142 0.00036 -0.00131 0.01374 0.01261 1.95403 A57 1.84624 -0.00060 0.00459 -0.02952 -0.02554 1.82070 A58 1.97411 0.00091 0.00417 -0.01021 -0.00594 1.96817 A59 1.86442 -0.00008 0.00393 -0.02256 -0.01881 1.84561 A60 1.90723 0.00001 0.00265 -0.00907 -0.00647 1.90076 A61 1.91122 -0.00111 -0.00054 -0.00709 -0.00795 1.90327 A62 1.93148 0.00000 -0.00493 0.02241 0.01753 1.94901 A63 1.87145 0.00024 -0.00565 0.02703 0.02141 1.89286 A64 1.97800 0.00034 0.00201 -0.00516 -0.00329 1.97471 A65 1.89786 -0.00039 -0.00044 -0.00334 -0.00387 1.89399 A66 1.90892 0.00036 0.00164 -0.00375 -0.00201 1.90691 A67 1.92936 -0.00045 -0.00059 -0.00376 -0.00435 1.92501 A68 1.87832 -0.00005 0.00276 -0.01222 -0.00942 1.86889 A69 1.86816 0.00020 -0.00585 0.03042 0.02456 1.89272 A70 2.03031 -0.00160 -0.00197 0.00050 -0.00160 2.02871 A71 1.90636 0.00051 0.00232 -0.01216 -0.00992 1.89644 A72 1.92006 -0.00008 -0.00498 0.02388 0.01875 1.93881 A73 1.86572 0.00066 0.00635 -0.02690 -0.02078 1.84494 A74 1.89133 0.00095 0.00017 0.00581 0.00602 1.89735 A75 1.84003 -0.00031 -0.00171 0.00839 0.00677 1.84681 A76 1.96506 -0.00019 0.00513 -0.03272 -0.02855 1.93650 A77 1.81783 -0.00113 -0.00257 0.00861 0.00580 1.82363 A78 1.99846 -0.00044 -0.00579 0.02101 0.01614 2.01460 A79 1.94709 0.00093 0.00125 0.00050 0.00167 1.94876 A80 1.88589 -0.00013 -0.00228 0.01472 0.01319 1.89908 A81 1.84604 0.00108 0.00440 -0.01151 -0.00752 1.83852 A82 1.95247 -0.00032 -0.00029 0.00002 -0.00027 1.95221 A83 1.96603 -0.00052 -0.00019 -0.00243 -0.00262 1.96341 A84 1.90406 0.00064 0.00204 -0.00492 -0.00288 1.90118 A85 1.89370 0.00011 -0.00003 -0.00169 -0.00173 1.89197 A86 1.86998 0.00010 0.00006 0.00118 0.00124 1.87122 A87 1.87353 0.00003 -0.00164 0.00840 0.00676 1.88029 A88 1.98093 -0.00033 -0.00019 -0.00025 -0.00045 1.98048 A89 1.91353 0.00061 -0.00050 0.00650 0.00599 1.91953 A90 1.93303 -0.00034 0.00176 -0.01058 -0.00882 1.92421 A91 1.87837 -0.00016 -0.00074 0.00232 0.00157 1.87994 A92 1.87711 0.00025 -0.00125 0.00630 0.00504 1.88216 A93 1.87718 -0.00002 0.00091 -0.00424 -0.00332 1.87386 A94 1.98159 0.00081 0.00116 -0.00157 -0.00044 1.98115 A95 1.91296 0.00016 -0.00134 0.00871 0.00737 1.92033 A96 1.92751 -0.00038 0.00356 -0.02089 -0.01733 1.91017 A97 1.87482 -0.00037 -0.00178 0.00775 0.00595 1.88077 A98 1.88030 -0.00020 -0.00184 0.00832 0.00645 1.88675 A99 1.88343 -0.00007 0.00003 -0.00167 -0.00163 1.88180 A100 1.72640 0.00027 -0.00326 0.02097 0.01579 1.74219 A101 1.88662 0.00004 -0.00016 0.00363 0.00288 1.88951 A102 1.92472 -0.00035 -0.00092 0.00098 0.00024 1.92496 A103 1.87423 -0.00020 0.00460 -0.02582 -0.02108 1.85315 A104 1.92806 0.00030 -0.00001 0.00403 0.00398 1.93204 A105 1.95101 -0.00003 0.00026 -0.00416 -0.00367 1.94734 A106 1.89857 0.00021 -0.00365 0.02032 0.01661 1.91518 A107 1.86254 -0.00036 0.00082 -0.00363 -0.00328 1.85926 A108 1.95323 -0.00024 -0.00116 0.00437 0.00333 1.95656 A109 1.93944 0.00062 -0.00024 0.00415 0.00390 1.94334 A110 1.88160 -0.00001 0.00369 -0.01979 -0.01596 1.86564 A111 1.92771 -0.00013 -0.00031 -0.00094 -0.00108 1.92663 A112 1.89847 0.00010 -0.00261 0.01458 0.01187 1.91034 A113 1.67936 0.00028 -0.00126 0.00601 0.00347 1.68282 D1 0.52599 -0.00060 -0.01688 0.08547 0.06858 0.59457 D2 2.63396 -0.00044 -0.01380 0.07274 0.05835 2.69231 D3 -1.56498 -0.00030 -0.01454 0.07761 0.06285 -1.50213 D4 -2.29166 0.00030 -0.01230 0.09405 0.08307 -2.20859 D5 -0.18368 0.00046 -0.00921 0.08133 0.07284 -0.11084 D6 1.90056 0.00060 -0.00996 0.08619 0.07733 1.97790 D7 -0.87298 0.00069 0.01295 -0.04568 -0.03304 -0.90602 D8 -2.98280 0.00112 0.01779 -0.06161 -0.04402 -3.02682 D9 1.13596 0.00084 0.01574 -0.05059 -0.03506 1.10090 D10 1.95964 0.00019 0.00780 -0.04939 -0.04141 1.91822 D11 -0.15019 0.00062 0.01264 -0.06531 -0.05238 -0.20257 D12 -2.31461 0.00034 0.01059 -0.05429 -0.04343 -2.35804 D13 0.12007 -0.00041 -0.00747 0.05085 0.04276 0.16283 D14 3.10397 -0.00067 -0.01068 0.03557 0.02376 3.12774 D15 -2.64511 0.00025 -0.00273 0.06092 0.05816 -2.58696 D16 0.33879 -0.00001 -0.00593 0.04563 0.03916 0.37796 D17 0.06304 0.00037 0.01333 -0.08495 -0.07130 -0.00826 D18 -1.99979 0.00014 0.01211 -0.08395 -0.07168 -2.07147 D19 2.17871 0.00002 0.01620 -0.10290 -0.08674 2.09197 D20 -2.05223 0.00006 0.00940 -0.07130 -0.06145 -2.11369 D21 2.16812 -0.00017 0.00818 -0.07030 -0.06184 2.10629 D22 0.06344 -0.00029 0.01227 -0.08925 -0.07689 -0.01346 D23 2.13496 -0.00003 0.01159 -0.08044 -0.06871 2.06626 D24 0.07214 -0.00026 0.01037 -0.07944 -0.06909 0.00304 D25 -2.03255 -0.00039 0.01446 -0.09838 -0.08415 -2.11670 D26 -0.60311 0.00013 -0.00692 0.06387 0.05649 -0.54662 D27 1.52673 -0.00014 -0.01086 0.08628 0.07492 1.60165 D28 -2.66930 0.00001 -0.01005 0.08017 0.07010 -2.59920 D29 1.47961 0.00014 -0.00557 0.05903 0.05319 1.53281 D30 -2.67373 -0.00012 -0.00951 0.08144 0.07162 -2.60211 D31 -0.58658 0.00002 -0.00870 0.07533 0.06680 -0.51978 D32 -2.71496 0.00047 -0.01025 0.08489 0.07457 -2.64039 D33 -0.58512 0.00020 -0.01419 0.10730 0.09300 -0.49212 D34 1.50203 0.00035 -0.01338 0.10119 0.08818 1.59021 D35 0.88593 -0.00055 -0.00332 -0.01310 -0.01618 0.86975 D36 3.02557 -0.00073 -0.00546 -0.00549 -0.01112 3.01445 D37 -1.14935 -0.00083 -0.00583 -0.00916 -0.01516 -1.16451 D38 -1.22535 -0.00067 0.00139 -0.04478 -0.04238 -1.26773 D39 0.91429 -0.00086 -0.00075 -0.03717 -0.03732 0.87697 D40 3.02255 -0.00095 -0.00112 -0.04084 -0.04136 2.98119 D41 2.96553 0.00014 -0.00393 -0.00517 -0.00856 2.95697 D42 -1.17802 -0.00005 -0.00606 0.00244 -0.00349 -1.18151 D43 0.93024 -0.00015 -0.00644 -0.00123 -0.00753 0.92272 D44 -0.76764 0.00039 0.01098 -0.04925 -0.03662 -0.80427 D45 -3.02254 0.00063 0.01148 -0.03323 -0.02110 -3.04364 D46 1.25502 0.00063 0.01557 -0.05622 -0.04014 1.21488 D47 1.24443 0.00058 0.00918 -0.02653 -0.01605 1.22838 D48 -1.01046 0.00082 0.00968 -0.01051 -0.00053 -1.01099 D49 -3.01609 0.00081 0.01377 -0.03350 -0.01957 -3.03565 D50 -2.90668 -0.00020 0.01377 -0.06365 -0.04861 -2.95529 D51 1.12161 0.00004 0.01427 -0.04763 -0.03308 1.08853 D52 -0.88401 0.00004 0.01836 -0.07061 -0.05212 -0.93614 D53 0.96014 -0.00019 -0.00492 0.04112 0.03590 0.99604 D54 3.06108 -0.00017 -0.00635 0.04854 0.04191 3.10298 D55 -1.15330 -0.00003 -0.00446 0.04090 0.03614 -1.11716 D56 -0.95811 0.00004 -0.00358 0.03531 0.03195 -0.92616 D57 1.14283 0.00005 -0.00500 0.04274 0.03796 1.18078 D58 -3.07155 0.00020 -0.00312 0.03510 0.03219 -3.03936 D59 -3.10608 0.00014 -0.00319 0.03492 0.03181 -3.07427 D60 -1.00514 0.00016 -0.00462 0.04235 0.03782 -0.96732 D61 1.06367 0.00030 -0.00273 0.03471 0.03206 1.09572 D62 -0.80777 -0.00005 -0.00362 0.02284 0.01926 -0.78851 D63 1.28867 0.00013 -0.00607 0.03789 0.03187 1.32054 D64 -2.92174 -0.00009 -0.00469 0.02848 0.02383 -2.89792 D65 1.02784 0.00015 0.00020 0.01459 0.01467 1.04251 D66 3.12428 0.00034 -0.00224 0.02964 0.02728 -3.13162 D67 -1.08614 0.00012 -0.00087 0.02024 0.01924 -1.06690 D68 -3.06689 -0.00021 -0.00390 0.02548 0.02166 -3.04523 D69 -0.97045 -0.00002 -0.00635 0.04053 0.03427 -0.93618 D70 1.10232 -0.00024 -0.00497 0.03113 0.02623 1.12854 D71 -2.21395 0.00047 0.00269 0.01879 0.02272 -2.19123 D72 1.03561 0.00301 0.02821 0.36797 0.39474 1.43035 D73 0.02613 -0.00067 0.00383 -0.00953 -0.00411 0.02202 D74 -3.00749 0.00187 0.02935 0.33964 0.36790 -2.63959 D75 2.02615 -0.00063 0.00069 0.00848 0.01098 2.03712 D76 -1.00748 0.00191 0.02622 0.35766 0.38299 -0.62448 D77 2.02988 0.00000 -0.01548 0.09579 0.07879 2.10867 D78 -2.18623 -0.00032 -0.01366 0.08616 0.07099 -2.11523 D79 -0.11894 0.00060 -0.01560 0.10273 0.08630 -0.03263 D80 -0.95846 0.00026 -0.01261 0.11174 0.09823 -0.86023 D81 1.10862 -0.00005 -0.01080 0.10211 0.09043 1.19905 D82 -3.10728 0.00086 -0.01274 0.11868 0.10574 -3.00154 D83 -3.02155 -0.00093 0.00576 -0.04591 -0.04135 -3.06289 D84 -0.73915 -0.00101 0.01108 -0.07226 -0.06295 -0.80210 D85 1.25981 -0.00050 0.00799 -0.05334 -0.04665 1.21317 D86 1.14945 -0.00002 0.00677 -0.04504 -0.03843 1.11103 D87 -2.85134 -0.00010 0.01209 -0.07139 -0.06003 -2.91137 D88 -0.85237 0.00041 0.00900 -0.05247 -0.04373 -0.89610 D89 -0.87129 -0.00051 0.00722 -0.05485 -0.04828 -0.91957 D90 1.41110 -0.00059 0.01254 -0.08120 -0.06988 1.34123 D91 -2.87311 -0.00008 0.00945 -0.06228 -0.05358 -2.92669 D92 2.28432 0.00040 -0.00438 0.03380 0.02905 2.31337 D93 -1.88660 0.00071 -0.00171 0.02208 0.01936 -1.86723 D94 0.12093 0.00109 -0.00081 0.02388 0.02200 0.14293 D95 -0.96452 -0.00193 -0.02956 -0.31307 -0.34033 -1.30484 D96 1.14775 -0.00162 -0.02689 -0.32479 -0.35001 0.79774 D97 -3.12791 -0.00124 -0.02599 -0.32299 -0.34737 2.80790 D98 1.53797 0.00039 0.02530 -0.09114 -0.06645 1.47152 D99 -0.56494 0.00025 0.02872 -0.10285 -0.07482 -0.63976 D100 -2.61102 0.00129 0.02397 -0.06630 -0.04256 -2.65358 D101 -0.75101 0.00025 0.02144 -0.06993 -0.04810 -0.79911 D102 -2.85393 0.00010 0.02486 -0.08164 -0.05646 -2.91039 D103 1.38317 0.00114 0.02011 -0.04509 -0.02420 1.35898 D104 -2.74022 -0.00090 0.01934 -0.07673 -0.05780 -2.79802 D105 1.44005 -0.00104 0.02276 -0.08843 -0.06617 1.37389 D106 -0.60603 0.00000 0.01801 -0.05188 -0.03391 -0.63993 D107 -0.41807 -0.00035 -0.01613 0.04930 0.03184 -0.38623 D108 -2.45470 0.00059 -0.01709 0.05940 0.04179 -2.41290 D109 1.80637 -0.00116 -0.02174 0.06426 0.04205 1.84842 D110 1.85575 -0.00097 -0.01595 0.04615 0.02933 1.88507 D111 -0.18088 -0.00003 -0.01691 0.05625 0.03928 -0.14160 D112 -2.20300 -0.00178 -0.02156 0.06111 0.03953 -2.16347 D113 -2.42908 0.00008 -0.01170 0.03816 0.02541 -2.40367 D114 1.81748 0.00101 -0.01266 0.04827 0.03536 1.85284 D115 -0.20464 -0.00073 -0.01731 0.05312 0.03562 -0.16902 D116 1.08374 0.00028 -0.00978 0.02214 0.01224 1.09597 D117 -1.02023 0.00117 -0.01440 0.05231 0.03779 -0.98244 D118 -3.03942 0.00093 -0.01123 0.03721 0.02592 -3.01350 D119 -3.02868 -0.00193 -0.01277 0.01781 0.00528 -3.02340 D120 1.15054 -0.00104 -0.01738 0.04799 0.03083 1.18137 D121 -0.86865 -0.00128 -0.01421 0.03288 0.01896 -0.84969 D122 -1.02041 -0.00135 -0.00919 -0.00162 -0.01119 -1.03160 D123 -3.12438 -0.00046 -0.01381 0.02855 0.01436 -3.11002 D124 1.13962 -0.00071 -0.01064 0.01345 0.00249 1.14211 D125 -2.11376 -0.00097 0.01222 -0.09152 -0.07940 -2.19316 D126 2.02901 0.00040 0.01402 -0.09553 -0.08153 1.94748 D127 -0.04217 -0.00065 0.01429 -0.10393 -0.08936 -0.13153 D128 2.59036 -0.00147 -0.01159 0.06230 0.05038 2.64074 D129 -1.56302 -0.00141 -0.01179 0.07930 0.06754 -1.49549 D130 0.45805 0.00071 -0.01237 0.08728 0.07445 0.53250 D131 -0.40316 -0.00005 -0.00702 0.04313 0.03607 -0.36709 D132 -2.55619 0.00058 -0.00732 0.05402 0.04673 -2.50947 D133 1.69250 0.00036 -0.00098 0.02158 0.02061 1.71311 D134 1.67397 -0.00033 0.00032 0.00325 0.00353 1.67750 D135 -0.47906 0.00030 0.00002 0.01413 0.01419 -0.46487 D136 -2.51355 0.00008 0.00636 -0.01831 -0.01193 -2.52548 D137 -2.54982 -0.00072 -0.00977 0.04553 0.03568 -2.51414 D138 1.58034 -0.00009 -0.01007 0.05641 0.04633 1.62667 D139 -0.45416 -0.00031 -0.00373 0.02397 0.02022 -0.43394 D140 -0.58227 0.00039 0.01052 -0.05075 -0.04004 -0.62231 D141 1.53076 0.00054 0.01937 -0.09548 -0.07594 1.45483 D142 -2.74064 0.00041 0.01585 -0.07899 -0.06302 -2.80366 D143 1.55336 -0.00021 0.01094 -0.06162 -0.05061 1.50275 D144 -2.61680 -0.00006 0.01980 -0.10635 -0.08650 -2.70330 D145 -0.60502 -0.00019 0.01628 -0.08986 -0.07358 -0.67861 D146 -2.69526 -0.00024 0.00520 -0.03428 -0.02903 -2.72429 D147 -0.58223 -0.00009 0.01405 -0.07902 -0.06492 -0.64715 D148 1.42954 -0.00023 0.01053 -0.06253 -0.05200 1.37754 D149 -1.24628 0.00032 -0.00408 0.03644 0.03324 -1.21304 D150 0.87794 -0.00010 0.00117 0.00267 0.00340 0.88134 D151 2.92431 0.00086 0.00173 0.01373 0.01557 2.93988 D152 2.90240 0.00022 -0.01076 0.07286 0.06280 2.96521 D153 -1.25656 -0.00021 -0.00551 0.03909 0.03297 -1.22360 D154 0.78980 0.00076 -0.00495 0.05015 0.04514 0.83494 D155 0.92688 -0.00019 -0.01201 0.07364 0.06241 0.98929 D156 3.05109 -0.00061 -0.00676 0.03987 0.03257 3.08367 D157 -1.18572 0.00035 -0.00621 0.05093 0.04475 -1.14098 D158 -0.99380 0.00034 0.01196 -0.07864 -0.06667 -1.06047 D159 1.14498 -0.00015 0.01157 -0.08265 -0.07107 1.07391 D160 -3.05959 0.00000 0.01075 -0.07696 -0.06619 -3.12578 D161 3.08434 0.00101 0.01124 -0.06270 -0.05145 3.03289 D162 -1.06007 0.00053 0.01084 -0.06670 -0.05585 -1.11592 D163 1.01854 0.00068 0.01003 -0.06101 -0.05097 0.96757 D164 0.99723 -0.00058 0.00859 -0.06463 -0.05606 0.94117 D165 3.13600 -0.00106 0.00819 -0.06864 -0.06046 3.07554 D166 -1.06857 -0.00092 0.00738 -0.06294 -0.05558 -1.12415 D167 -0.50376 0.00025 -0.01144 0.08703 0.07598 -0.42778 D168 1.60565 0.00043 -0.01210 0.09482 0.08282 1.68847 D169 -2.61140 0.00037 -0.01430 0.10458 0.09050 -2.52091 D170 0.88245 0.00000 0.00517 -0.04178 -0.03669 0.84576 D171 2.93686 -0.00037 0.00950 -0.06555 -0.05615 2.88071 D172 -1.22014 0.00003 0.00517 -0.04075 -0.03556 -1.25571 D173 -1.22488 0.00022 0.00640 -0.04769 -0.04123 -1.26611 D174 0.82953 -0.00015 0.01073 -0.07146 -0.06069 0.76884 D175 2.95571 0.00025 0.00640 -0.04666 -0.04010 2.91561 D176 2.94154 -0.00024 0.01087 -0.07354 -0.06273 2.87881 D177 -1.28724 -0.00061 0.01520 -0.09731 -0.08219 -1.36943 D178 0.83894 -0.00021 0.01086 -0.07251 -0.06160 0.77734 D179 -0.83052 -0.00062 0.00669 -0.04239 -0.03548 -0.86600 D180 -2.93153 -0.00013 0.00561 -0.03493 -0.02921 -2.96074 D181 1.27958 -0.00017 0.00672 -0.04014 -0.03338 1.24619 Item Value Threshold Converged? Maximum Force 0.004612 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.667027 0.001800 NO RMS Displacement 0.085041 0.001200 NO Predicted change in Energy=-2.144732D-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 -2.582652 -1.282399 0.017634 2 6 0 -2.903416 -1.377956 -1.464850 3 6 0 -3.687545 -0.052141 -1.746389 4 6 0 -3.736658 0.659423 -0.358925 5 6 0 -3.767778 -0.561658 0.650735 6 6 0 -2.528432 1.650889 -0.129418 7 6 0 -1.389044 -1.393458 0.613929 8 6 0 -0.033311 -1.451155 -0.018430 9 6 0 -1.110447 1.144521 -0.491465 10 6 0 0.854106 -0.259722 0.509735 11 6 0 2.268781 -0.172183 -0.188766 12 6 0 2.178083 0.600215 -1.517537 13 6 0 1.739886 2.069813 -1.326344 14 6 0 1.009372 2.314705 0.005790 15 6 0 0.086265 1.156682 0.511665 16 6 0 -0.271501 1.525506 1.963288 17 6 0 -3.643329 -0.187651 2.130742 18 6 0 -5.090405 -1.353540 0.516046 19 8 0 -0.800743 1.216913 -1.673252 20 16 0 3.018143 -1.885219 -0.563500 21 6 0 4.648975 -1.705940 0.277891 22 6 0 4.986119 -0.220760 0.355061 23 16 0 3.491772 0.620319 1.004479 24 1 0 -2.006712 -1.448844 -2.075279 25 1 0 -3.508537 -2.269488 -1.668471 26 1 0 -4.701417 -0.258766 -2.093448 27 1 0 -3.177518 0.554988 -2.492194 28 1 0 -4.640755 1.265509 -0.231456 29 1 0 -2.575567 2.030276 0.889996 30 1 0 -2.674781 2.501023 -0.805960 31 1 0 -1.369185 -1.280067 1.695097 32 1 0 0.488750 -2.370953 0.244123 33 1 0 -0.109753 -1.422525 -1.107618 34 1 0 1.063541 -0.483773 1.556994 35 1 0 1.426380 0.078966 -2.112295 36 1 0 3.137654 0.529470 -2.034165 37 1 0 1.103089 2.352955 -2.164306 38 1 0 2.624290 2.713483 -1.330810 39 1 0 1.754765 2.463444 0.791124 40 1 0 0.423619 3.241638 -0.029881 41 1 0 -0.698049 2.530463 2.034834 42 1 0 -0.970318 0.823567 2.410488 43 1 0 0.641066 1.517395 2.566770 44 1 0 -2.780206 0.434242 2.348627 45 1 0 -4.536887 0.356613 2.455759 46 1 0 -3.569510 -1.090901 2.744892 47 1 0 -5.252094 -1.762933 -0.479878 48 1 0 -5.102272 -2.187358 1.225964 49 1 0 -5.933549 -0.697972 0.755265 50 1 0 4.610041 -2.145462 1.277231 51 1 0 5.370836 -2.250813 -0.337318 52 1 0 5.796715 -0.018863 1.061293 53 1 0 5.251260 0.178642 -0.627376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4962390 0.1461864 0.1381547 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 2519.1516863214 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 = 2519.0720395280 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.43D-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= 0.999806 -0.019630 -0.001199 0.001467 Ang= -2.26 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= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2406 1114. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2945 73. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -1651.86463777 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000972170 -0.005124199 0.001460446 2 6 0.000828943 0.005797845 -0.008513936 3 6 -0.001708273 0.006384694 0.002382246 4 6 -0.002009328 0.004160277 -0.000445190 5 6 0.000856125 0.000787998 -0.000433224 6 6 0.001638790 -0.006719736 0.016169551 7 6 -0.000854006 0.003519069 -0.000518092 8 6 0.003181605 0.003362642 -0.004427421 9 6 -0.018046841 0.011968789 -0.035531420 10 6 0.002300743 -0.000908417 -0.003535445 11 6 0.000572946 0.001553384 0.002133976 12 6 -0.004905730 0.005218532 0.002484257 13 6 0.000313100 0.003567637 -0.000328120 14 6 0.001516466 -0.000880101 0.004507406 15 6 0.006555667 -0.000643955 0.006709527 16 6 0.001592438 -0.001789803 0.001392257 17 6 -0.000085308 -0.001757183 -0.000605075 18 6 -0.001544130 0.000264509 -0.001926491 19 8 0.009303325 -0.017778250 0.021501417 20 16 -0.003786324 -0.000986317 0.002043182 21 6 -0.000624910 -0.002223636 -0.002611845 22 6 -0.003326598 -0.001883371 0.002649912 23 16 0.001823930 -0.000870973 -0.000114800 24 1 0.003439816 -0.000045455 -0.000926304 25 1 0.000273109 0.000863983 -0.001079121 26 1 0.000230348 -0.001440062 -0.001141698 27 1 0.000083324 -0.000406602 -0.001592132 28 1 -0.000090438 -0.002268204 0.000577289 29 1 -0.000276537 0.001479010 0.000585622 30 1 -0.000352105 -0.000105016 0.002063217 31 1 -0.000504999 0.001493895 -0.001190814 32 1 0.002088903 0.000795208 0.002107728 33 1 0.000348874 -0.000150539 -0.001230089 34 1 -0.000929726 0.000587315 0.002799337 35 1 0.001950966 -0.003038239 -0.000856522 36 1 -0.000222218 -0.001734448 -0.001457943 37 1 0.000884609 0.001326369 -0.001984066 38 1 0.000819048 -0.000206783 -0.001662149 39 1 -0.001027524 -0.000205709 -0.002011935 40 1 0.001335417 -0.001534950 0.000042756 41 1 -0.000255539 -0.000899050 -0.000151979 42 1 -0.000422122 0.000956397 0.001960434 43 1 -0.000480393 0.000190981 0.000438587 44 1 -0.000366315 0.000926585 -0.000726787 45 1 0.000358369 0.000025184 -0.000451209 46 1 0.000166793 0.000516638 0.000075255 47 1 -0.000472630 -0.001396656 0.000566757 48 1 0.000562557 -0.000176915 -0.000367821 49 1 -0.000756519 -0.001170142 0.000736256 50 1 0.000128310 -0.000691052 0.000454373 51 1 0.000326152 0.001171918 0.000434672 52 1 0.000775384 -0.000267187 -0.000039741 53 1 -0.000235376 0.000384089 -0.000415090 ------------------------------------------------------------------- Cartesian Forces: Max 0.035531420 RMS 0.004734653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014956762 RMS 0.002614057 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.23D-02 DEPred=-2.14D-03 R=-5.75D+00 Trust test=-5.75D+00 RLast= 1.13D+00 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86590. Iteration 1 RMS(Cart)= 0.06591870 RMS(Int)= 0.01528967 Iteration 2 RMS(Cart)= 0.01406042 RMS(Int)= 0.00071438 Iteration 3 RMS(Cart)= 0.00091247 RMS(Int)= 0.00022851 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87200 -0.00290 -0.00018 0.00000 -0.00018 2.87182 R2 2.88133 0.00203 0.00145 0.00000 0.00160 2.88292 R3 2.53012 -0.00028 0.00213 0.00000 0.00222 2.53234 R4 2.95904 -0.00111 -0.00840 0.00000 -0.00852 2.95052 R5 2.05427 0.00353 0.00185 0.00000 0.00185 2.05612 R6 2.07222 -0.00137 0.00072 0.00000 0.00072 2.07293 R7 2.94809 -0.00351 -0.01406 0.00000 -0.01412 2.93397 R8 2.06238 0.00077 0.00336 0.00000 0.00336 2.06574 R9 2.05708 0.00150 0.00201 0.00000 0.00201 2.05909 R10 2.99473 -0.00687 -0.01915 0.00000 -0.01901 2.97573 R11 2.98522 -0.01111 -0.02114 0.00000 -0.02118 2.96404 R12 2.07094 0.00075 0.00169 0.00000 0.00169 2.07263 R13 2.89430 -0.00048 -0.00066 0.00000 -0.00066 2.89364 R14 2.92423 0.00178 0.00032 0.00000 0.00032 2.92455 R15 2.92643 -0.00015 -0.00513 0.00000 -0.00520 2.92123 R16 2.05743 0.00130 0.00008 0.00000 0.00008 2.05751 R17 2.07169 -0.00172 0.00091 0.00000 0.00091 2.07260 R18 2.82905 -0.00059 0.00444 0.00000 0.00450 2.83355 R19 2.05466 0.00115 0.00100 0.00000 0.00100 2.05566 R20 2.97953 -0.01143 -0.01957 0.00000 -0.01955 2.95998 R21 2.05929 0.00304 0.00440 0.00000 0.00440 2.06369 R22 2.06404 0.00073 0.00033 0.00000 0.00033 2.06437 R23 2.95096 0.00782 -0.00459 0.00000 -0.00468 2.94628 R24 2.31272 0.00632 0.00004 0.00000 0.00004 2.31276 R25 2.98605 -0.00755 -0.00844 0.00000 -0.00845 2.97760 R26 3.04462 -0.00167 -0.01786 0.00000 -0.01795 3.02667 R27 2.06215 0.00209 0.00352 0.00000 0.00352 2.06568 R28 2.90948 -0.00053 -0.00709 0.00000 -0.00708 2.90239 R29 3.60361 -0.00256 -0.01606 0.00000 -0.01602 3.58759 R30 3.55931 -0.00240 -0.00360 0.00000 -0.00357 3.55574 R31 2.92040 -0.00086 -0.00813 0.00000 -0.00811 2.91229 R32 2.06188 0.00238 0.00544 0.00000 0.00544 2.06731 R33 2.06377 0.00002 0.00183 0.00000 0.00183 2.06561 R34 2.90809 -0.00048 0.00008 0.00000 0.00010 2.90819 R35 2.05959 -0.00066 0.00378 0.00000 0.00378 2.06337 R36 2.06707 0.00140 0.00234 0.00000 0.00234 2.06941 R37 2.95732 0.00177 -0.00703 0.00000 -0.00704 2.95027 R38 2.06533 -0.00019 0.00231 0.00000 0.00231 2.06764 R39 2.07318 -0.00065 0.00018 0.00000 0.00018 2.07336 R40 2.90996 -0.00058 0.00226 0.00000 0.00226 2.91222 R41 2.06750 0.00036 -0.00037 0.00000 -0.00037 2.06713 R42 2.05368 0.00178 0.00428 0.00000 0.00428 2.05796 R43 2.06753 0.00001 0.00003 0.00000 0.00003 2.06756 R44 2.05208 0.00106 0.00377 0.00000 0.00377 2.05585 R45 2.07036 -0.00029 -0.00065 0.00000 -0.00065 2.06971 R46 2.06879 0.00027 0.00061 0.00000 0.00061 2.06939 R47 2.05764 0.00096 0.00395 0.00000 0.00395 2.06160 R48 2.06955 -0.00042 -0.00086 0.00000 -0.00086 2.06870 R49 2.06827 0.00081 0.00201 0.00000 0.00201 2.07028 R50 3.48433 -0.00213 -0.01698 0.00000 -0.01698 3.46734 R51 2.88168 -0.00095 -0.00211 0.00000 -0.00214 2.87954 R52 2.06437 -0.00014 0.00164 0.00000 0.00164 2.06601 R53 2.06703 0.00024 0.00160 0.00000 0.00160 2.06862 R54 3.46508 -0.00237 -0.01191 0.00000 -0.01194 3.45314 R55 2.06715 -0.00015 0.00089 0.00000 0.00089 2.06804 R56 2.06578 -0.00002 0.00135 0.00000 0.00135 2.06713 A1 1.84492 0.00265 0.00647 0.00000 0.00647 1.85138 A2 2.23620 -0.00680 -0.01133 0.00000 -0.01172 2.22448 A3 2.14983 0.00377 0.00807 0.00000 0.00848 2.15831 A4 1.80065 -0.00140 0.00323 0.00000 0.00344 1.80409 A5 1.95816 0.00060 0.00373 0.00000 0.00365 1.96181 A6 1.92700 0.00028 -0.00133 0.00000 -0.00137 1.92563 A7 1.94692 0.00274 0.00413 0.00000 0.00413 1.95106 A8 1.95914 -0.00174 -0.00524 0.00000 -0.00535 1.95379 A9 1.87330 -0.00048 -0.00430 0.00000 -0.00427 1.86902 A10 1.81527 0.00064 -0.00224 0.00000 -0.00208 1.81319 A11 1.94130 -0.00008 0.00382 0.00000 0.00376 1.94506 A12 1.93992 0.00032 0.01089 0.00000 0.01087 1.95079 A13 1.91764 0.00056 -0.00078 0.00000 -0.00084 1.91680 A14 1.94947 -0.00094 0.00755 0.00000 0.00753 1.95700 A15 1.89968 -0.00045 -0.01818 0.00000 -0.01815 1.88153 A16 1.78831 0.00272 -0.00326 0.00000 -0.00323 1.78507 A17 1.97295 -0.00976 -0.01468 0.00000 -0.01459 1.95836 A18 1.96240 0.00169 -0.01038 0.00000 -0.01046 1.95194 A19 1.98893 0.00479 -0.00514 0.00000 -0.00514 1.98379 A20 1.91329 -0.00214 0.01573 0.00000 0.01579 1.92907 A21 1.84105 0.00275 0.01689 0.00000 0.01685 1.85790 A22 1.65532 -0.00055 0.00357 0.00000 0.00362 1.65894 A23 2.04149 -0.00024 -0.00249 0.00000 -0.00247 2.03902 A24 1.96742 0.00127 -0.00075 0.00000 -0.00081 1.96661 A25 2.01075 0.00088 -0.00904 0.00000 -0.00906 2.00169 A26 1.93439 -0.00183 0.00015 0.00000 0.00013 1.93452 A27 1.85305 0.00031 0.00750 0.00000 0.00753 1.86058 A28 2.05008 -0.00457 0.00342 0.00000 0.00366 2.05374 A29 1.89824 0.00581 0.01626 0.00000 0.01621 1.91446 A30 1.87019 -0.00432 -0.01493 0.00000 -0.01501 1.85518 A31 1.95248 0.00054 -0.00350 0.00000 -0.00366 1.94882 A32 1.80444 0.00237 0.00933 0.00000 0.00938 1.81381 A33 1.87740 -0.00015 -0.01424 0.00000 -0.01423 1.86317 A34 2.24261 -0.00343 -0.02221 0.00000 -0.02269 2.21992 A35 2.03812 0.00198 0.01639 0.00000 0.01665 2.05477 A36 1.99051 0.00161 0.00781 0.00000 0.00804 1.99855 A37 1.91673 -0.00182 0.01500 0.00000 0.01538 1.93211 A38 1.94400 -0.00106 -0.00517 0.00000 -0.00513 1.93888 A39 1.93567 0.00262 -0.00250 0.00000 -0.00275 1.93291 A40 1.86238 0.00210 0.00033 0.00000 0.00011 1.86249 A41 1.93224 -0.00165 -0.00170 0.00000 -0.00170 1.93054 A42 1.87121 -0.00022 -0.00660 0.00000 -0.00654 1.86467 A43 2.15194 0.00014 0.01618 0.00000 0.01779 2.16973 A44 2.02431 -0.00533 0.03113 0.00000 0.03373 2.05805 A45 2.01077 0.00997 0.03182 0.00000 0.03440 2.04517 A46 1.97978 -0.00353 -0.01644 0.00000 -0.01658 1.96320 A47 1.97848 -0.00007 0.01105 0.00000 0.01119 1.98967 A48 1.84871 0.00011 -0.00123 0.00000 -0.00122 1.84750 A49 1.95897 0.00262 0.01665 0.00000 0.01670 1.97567 A50 1.83773 -0.00012 0.00376 0.00000 0.00380 1.84154 A51 1.84504 0.00119 -0.01578 0.00000 -0.01591 1.82913 A52 1.93538 0.00258 -0.00098 0.00000 -0.00094 1.93444 A53 1.97025 -0.00419 0.01140 0.00000 0.01134 1.98159 A54 1.90137 -0.00030 -0.00950 0.00000 -0.00950 1.89187 A55 1.87991 0.00125 -0.01121 0.00000 -0.01121 1.86870 A56 1.95403 -0.00158 -0.01092 0.00000 -0.01095 1.94308 A57 1.82070 0.00207 0.02212 0.00000 0.02220 1.84290 A58 1.96817 -0.00002 0.00514 0.00000 0.00513 1.97330 A59 1.84561 0.00204 0.01629 0.00000 0.01632 1.86192 A60 1.90076 0.00041 0.00560 0.00000 0.00560 1.90637 A61 1.90327 -0.00138 0.00689 0.00000 0.00694 1.91021 A62 1.94901 -0.00008 -0.01518 0.00000 -0.01519 1.93382 A63 1.89286 -0.00091 -0.01853 0.00000 -0.01853 1.87433 A64 1.97471 -0.00273 0.00285 0.00000 0.00287 1.97759 A65 1.89399 0.00032 0.00335 0.00000 0.00336 1.89735 A66 1.90691 0.00150 0.00174 0.00000 0.00173 1.90864 A67 1.92501 0.00057 0.00377 0.00000 0.00376 1.92877 A68 1.86889 0.00177 0.00816 0.00000 0.00816 1.87705 A69 1.89272 -0.00138 -0.02127 0.00000 -0.02127 1.87145 A70 2.02871 0.00406 0.00139 0.00000 0.00141 2.03012 A71 1.89644 -0.00152 0.00859 0.00000 0.00860 1.90505 A72 1.93881 -0.00192 -0.01623 0.00000 -0.01622 1.92259 A73 1.84494 -0.00097 0.01799 0.00000 0.01802 1.86297 A74 1.89735 -0.00038 -0.00521 0.00000 -0.00522 1.89214 A75 1.84681 0.00049 -0.00586 0.00000 -0.00587 1.84093 A76 1.93650 0.00277 0.02472 0.00000 0.02487 1.96138 A77 1.82363 0.00331 -0.00502 0.00000 -0.00502 1.81861 A78 2.01460 -0.00468 -0.01398 0.00000 -0.01409 2.00051 A79 1.94876 -0.00407 -0.00144 0.00000 -0.00143 1.94733 A80 1.89908 0.00090 -0.01142 0.00000 -0.01152 1.88756 A81 1.83852 0.00149 0.00651 0.00000 0.00657 1.84509 A82 1.95221 -0.00099 0.00023 0.00000 0.00023 1.95244 A83 1.96341 0.00088 0.00227 0.00000 0.00227 1.96568 A84 1.90118 0.00080 0.00250 0.00000 0.00250 1.90368 A85 1.89197 0.00010 0.00149 0.00000 0.00149 1.89346 A86 1.87122 0.00026 -0.00107 0.00000 -0.00107 1.87015 A87 1.88029 -0.00108 -0.00585 0.00000 -0.00585 1.87444 A88 1.98048 0.00059 0.00039 0.00000 0.00039 1.98087 A89 1.91953 -0.00041 -0.00519 0.00000 -0.00519 1.91434 A90 1.92421 0.00042 0.00764 0.00000 0.00764 1.93184 A91 1.87994 -0.00040 -0.00136 0.00000 -0.00135 1.87858 A92 1.88216 -0.00042 -0.00437 0.00000 -0.00437 1.87779 A93 1.87386 0.00020 0.00287 0.00000 0.00287 1.87674 A94 1.98115 0.00136 0.00038 0.00000 0.00038 1.98154 A95 1.92033 -0.00084 -0.00638 0.00000 -0.00638 1.91395 A96 1.91017 0.00173 0.01501 0.00000 0.01501 1.92518 A97 1.88077 -0.00049 -0.00515 0.00000 -0.00515 1.87563 A98 1.88675 -0.00154 -0.00559 0.00000 -0.00558 1.88117 A99 1.88180 -0.00034 0.00141 0.00000 0.00141 1.88321 A100 1.74219 -0.00143 -0.01367 0.00000 -0.01343 1.72875 A101 1.88951 0.00019 -0.00250 0.00000 -0.00242 1.88708 A102 1.92496 -0.00037 -0.00021 0.00000 -0.00023 1.92473 A103 1.85315 0.00021 0.01825 0.00000 0.01824 1.87138 A104 1.93204 0.00017 -0.00345 0.00000 -0.00344 1.92860 A105 1.94734 0.00030 0.00318 0.00000 0.00315 1.95049 A106 1.91518 -0.00049 -0.01438 0.00000 -0.01437 1.90081 A107 1.85926 0.00090 0.00284 0.00000 0.00290 1.86216 A108 1.95656 -0.00051 -0.00288 0.00000 -0.00289 1.95366 A109 1.94334 0.00029 -0.00338 0.00000 -0.00338 1.93996 A110 1.86564 -0.00029 0.01382 0.00000 0.01380 1.87944 A111 1.92663 -0.00015 0.00094 0.00000 0.00092 1.92754 A112 1.91034 -0.00023 -0.01028 0.00000 -0.01027 1.90007 A113 1.68282 -0.00192 -0.00300 0.00000 -0.00284 1.67998 D1 0.59457 -0.00380 -0.05939 0.00000 -0.05939 0.53518 D2 2.69231 -0.00109 -0.05053 0.00000 -0.05045 2.64186 D3 -1.50213 -0.00111 -0.05442 0.00000 -0.05439 -1.55652 D4 -2.20859 -0.00381 -0.07193 0.00000 -0.07210 -2.28068 D5 -0.11084 -0.00109 -0.06307 0.00000 -0.06316 -0.17401 D6 1.97790 -0.00111 -0.06696 0.00000 -0.06710 1.91080 D7 -0.90602 0.00359 0.02861 0.00000 0.02865 -0.87737 D8 -3.02682 0.00299 0.03811 0.00000 0.03813 -2.98868 D9 1.10090 0.00163 0.03036 0.00000 0.03038 1.13129 D10 1.91822 0.00103 0.03586 0.00000 0.03584 1.95407 D11 -0.20257 0.00043 0.04536 0.00000 0.04533 -0.15725 D12 -2.35804 -0.00092 0.03761 0.00000 0.03758 -2.32046 D13 0.16283 -0.00596 -0.03702 0.00000 -0.03695 0.12587 D14 3.12774 -0.00458 -0.02058 0.00000 -0.02044 3.10730 D15 -2.58696 -0.00526 -0.05036 0.00000 -0.05037 -2.63733 D16 0.37796 -0.00387 -0.03391 0.00000 -0.03385 0.34410 D17 -0.00826 0.00150 0.06174 0.00000 0.06170 0.05345 D18 -2.07147 0.00051 0.06207 0.00000 0.06205 -2.00942 D19 2.09197 0.00092 0.07511 0.00000 0.07512 2.16709 D20 -2.11369 0.00024 0.05321 0.00000 0.05316 -2.06053 D21 2.10629 -0.00075 0.05354 0.00000 0.05351 2.15980 D22 -0.01346 -0.00033 0.06658 0.00000 0.06657 0.05312 D23 2.06626 0.00014 0.05949 0.00000 0.05948 2.12573 D24 0.00304 -0.00085 0.05983 0.00000 0.05983 0.06287 D25 -2.11670 -0.00043 0.07286 0.00000 0.07289 -2.04381 D26 -0.54662 -0.00068 -0.04892 0.00000 -0.04887 -0.59548 D27 1.60165 0.00163 -0.06487 0.00000 -0.06481 1.53684 D28 -2.59920 -0.00053 -0.06070 0.00000 -0.06070 -2.65990 D29 1.53281 -0.00015 -0.04606 0.00000 -0.04603 1.48678 D30 -2.60211 0.00216 -0.06202 0.00000 -0.06198 -2.66408 D31 -0.51978 0.00000 -0.05784 0.00000 -0.05787 -0.57764 D32 -2.64039 -0.00096 -0.06457 0.00000 -0.06457 -2.70496 D33 -0.49212 0.00135 -0.08053 0.00000 -0.08051 -0.57264 D34 1.59021 -0.00081 -0.07635 0.00000 -0.07640 1.51381 D35 0.86975 -0.00287 0.01401 0.00000 0.01399 0.88373 D36 3.01445 -0.00313 0.00963 0.00000 0.00965 3.02410 D37 -1.16451 -0.00350 0.01313 0.00000 0.01315 -1.15136 D38 -1.26773 0.00464 0.03670 0.00000 0.03658 -1.23115 D39 0.87697 0.00437 0.03231 0.00000 0.03224 0.90921 D40 2.98119 0.00401 0.03581 0.00000 0.03574 3.01693 D41 2.95697 -0.00044 0.00741 0.00000 0.00734 2.96431 D42 -1.18151 -0.00070 0.00302 0.00000 0.00300 -1.17851 D43 0.92272 -0.00107 0.00652 0.00000 0.00650 0.92922 D44 -0.80427 0.00098 0.03171 0.00000 0.03151 -0.77276 D45 -3.04364 -0.00133 0.01827 0.00000 0.01818 -3.02546 D46 1.21488 -0.00184 0.03476 0.00000 0.03469 1.24958 D47 1.22838 0.00093 0.01390 0.00000 0.01374 1.24212 D48 -1.01099 -0.00138 0.00046 0.00000 0.00041 -1.01058 D49 -3.03565 -0.00188 0.01694 0.00000 0.01693 -3.01873 D50 -2.95529 0.00293 0.04209 0.00000 0.04194 -2.91335 D51 1.08853 0.00062 0.02864 0.00000 0.02860 1.11713 D52 -0.93614 0.00011 0.04513 0.00000 0.04512 -0.89102 D53 0.99604 -0.00043 -0.03109 0.00000 -0.03105 0.96499 D54 3.10298 -0.00084 -0.03629 0.00000 -0.03625 3.06673 D55 -1.11716 -0.00060 -0.03130 0.00000 -0.03126 -1.14842 D56 -0.92616 -0.00018 -0.02767 0.00000 -0.02769 -0.95386 D57 1.18078 -0.00058 -0.03287 0.00000 -0.03289 1.14789 D58 -3.03936 -0.00034 -0.02788 0.00000 -0.02790 -3.06726 D59 -3.07427 0.00136 -0.02755 0.00000 -0.02756 -3.10182 D60 -0.96732 0.00095 -0.03275 0.00000 -0.03276 -1.00008 D61 1.09572 0.00119 -0.02776 0.00000 -0.02777 1.06796 D62 -0.78851 0.00062 -0.01668 0.00000 -0.01668 -0.80519 D63 1.32054 0.00031 -0.02760 0.00000 -0.02760 1.29294 D64 -2.89792 0.00044 -0.02063 0.00000 -0.02064 -2.91855 D65 1.04251 -0.00037 -0.01270 0.00000 -0.01269 1.02982 D66 -3.13162 -0.00068 -0.02362 0.00000 -0.02361 3.12795 D67 -1.06690 -0.00055 -0.01666 0.00000 -0.01664 -1.08354 D68 -3.04523 -0.00022 -0.01875 0.00000 -0.01876 -3.06400 D69 -0.93618 -0.00053 -0.02968 0.00000 -0.02969 -0.96587 D70 1.12854 -0.00040 -0.02271 0.00000 -0.02272 1.10583 D71 -2.19123 -0.00120 -0.01968 0.00000 -0.01973 -2.21095 D72 1.43035 -0.01496 -0.34181 0.00000 -0.34177 1.08858 D73 0.02202 0.00359 0.00356 0.00000 0.00348 0.02550 D74 -2.63959 -0.01017 -0.31857 0.00000 -0.31856 -2.95815 D75 2.03712 0.00499 -0.00951 0.00000 -0.00961 2.02751 D76 -0.62448 -0.00877 -0.33164 0.00000 -0.33166 -0.95614 D77 2.10867 -0.00129 -0.06823 0.00000 -0.06803 2.04064 D78 -2.11523 -0.00049 -0.06147 0.00000 -0.06128 -2.17652 D79 -0.03263 0.00027 -0.07473 0.00000 -0.07462 -0.10725 D80 -0.86023 -0.00269 -0.08506 0.00000 -0.08495 -0.94518 D81 1.19905 -0.00189 -0.07831 0.00000 -0.07820 1.12085 D82 -3.00154 -0.00113 -0.09156 0.00000 -0.09154 -3.09308 D83 -3.06289 -0.00269 0.03580 0.00000 0.03593 -3.02696 D84 -0.80210 -0.00226 0.05451 0.00000 0.05472 -0.74738 D85 1.21317 -0.00079 0.04039 0.00000 0.04055 1.25372 D86 1.11103 -0.00165 0.03327 0.00000 0.03328 1.14431 D87 -2.91137 -0.00122 0.05198 0.00000 0.05207 -2.85929 D88 -0.89610 0.00025 0.03786 0.00000 0.03790 -0.85820 D89 -0.91957 -0.00173 0.04180 0.00000 0.04187 -0.87770 D90 1.34123 -0.00130 0.06051 0.00000 0.06066 1.40189 D91 -2.92669 0.00017 0.04639 0.00000 0.04649 -2.88020 D92 2.31337 -0.00131 -0.02515 0.00000 -0.02522 2.28815 D93 -1.86723 -0.00274 -0.01677 0.00000 -0.01675 -1.88398 D94 0.14293 -0.00116 -0.01905 0.00000 -0.01904 0.12390 D95 -1.30484 0.00857 0.29469 0.00000 0.29453 -1.01031 D96 0.79774 0.00714 0.30308 0.00000 0.30300 1.10073 D97 2.80790 0.00872 0.30079 0.00000 0.30071 3.10861 D98 1.47152 0.00186 0.05754 0.00000 0.05763 1.52915 D99 -0.63976 0.00131 0.06479 0.00000 0.06489 -0.57488 D100 -2.65358 0.00138 0.03685 0.00000 0.03689 -2.61669 D101 -0.79911 0.00275 0.04165 0.00000 0.04159 -0.75752 D102 -2.91039 0.00220 0.04889 0.00000 0.04885 -2.86154 D103 1.35898 0.00227 0.02095 0.00000 0.02085 1.37983 D104 -2.79802 0.00013 0.05005 0.00000 0.05010 -2.74791 D105 1.37389 -0.00042 0.05730 0.00000 0.05736 1.43124 D106 -0.63993 -0.00036 0.02936 0.00000 0.02936 -0.61057 D107 -0.38623 0.00431 -0.02757 0.00000 -0.02742 -0.41365 D108 -2.41290 0.00098 -0.03619 0.00000 -0.03612 -2.44902 D109 1.84842 0.00095 -0.03641 0.00000 -0.03635 1.81207 D110 1.88507 0.00165 -0.02539 0.00000 -0.02530 1.85978 D111 -0.14160 -0.00168 -0.03401 0.00000 -0.03400 -0.17560 D112 -2.16347 -0.00171 -0.03423 0.00000 -0.03423 -2.19770 D113 -2.40367 0.00349 -0.02200 0.00000 -0.02188 -2.42555 D114 1.85284 0.00016 -0.03062 0.00000 -0.03058 1.82226 D115 -0.16902 0.00012 -0.03084 0.00000 -0.03082 -0.19984 D116 1.09597 -0.00018 -0.01060 0.00000 -0.01057 1.08540 D117 -0.98244 0.00021 -0.03272 0.00000 -0.03270 -1.01515 D118 -3.01350 0.00000 -0.02244 0.00000 -0.02243 -3.03593 D119 -3.02340 -0.00290 -0.00457 0.00000 -0.00459 -3.02799 D120 1.18137 -0.00251 -0.02670 0.00000 -0.02672 1.15465 D121 -0.84969 -0.00272 -0.01642 0.00000 -0.01645 -0.86614 D122 -1.03160 -0.00053 0.00969 0.00000 0.00974 -1.02186 D123 -3.11002 -0.00013 -0.01244 0.00000 -0.01239 -3.12241 D124 1.14211 -0.00034 -0.00216 0.00000 -0.00212 1.13999 D125 -2.19316 0.00020 0.06876 0.00000 0.06878 -2.12439 D126 1.94748 -0.00122 0.07059 0.00000 0.07059 2.01807 D127 -0.13153 -0.00104 0.07738 0.00000 0.07735 -0.05419 D128 2.64074 -0.00314 -0.04362 0.00000 -0.04360 2.59714 D129 -1.49549 -0.00114 -0.05848 0.00000 -0.05848 -1.55396 D130 0.53250 0.00076 -0.06447 0.00000 -0.06442 0.46808 D131 -0.36709 -0.00178 -0.03123 0.00000 -0.03123 -0.39832 D132 -2.50947 -0.00091 -0.04046 0.00000 -0.04047 -2.54993 D133 1.71311 -0.00027 -0.01785 0.00000 -0.01785 1.69526 D134 1.67750 -0.00016 -0.00306 0.00000 -0.00305 1.67445 D135 -0.46487 0.00072 -0.01228 0.00000 -0.01229 -0.47716 D136 -2.52548 0.00135 0.01033 0.00000 0.01033 -2.51515 D137 -2.51414 -0.00224 -0.03089 0.00000 -0.03088 -2.54502 D138 1.62667 -0.00137 -0.04012 0.00000 -0.04012 1.58655 D139 -0.43394 -0.00074 -0.01751 0.00000 -0.01751 -0.45144 D140 -0.62231 0.00199 0.03467 0.00000 0.03464 -0.58767 D141 1.45483 0.00228 0.06575 0.00000 0.06573 1.52056 D142 -2.80366 0.00089 0.05457 0.00000 0.05455 -2.74911 D143 1.50275 0.00092 0.04383 0.00000 0.04381 1.54656 D144 -2.70330 0.00120 0.07490 0.00000 0.07490 -2.62840 D145 -0.67861 -0.00019 0.06372 0.00000 0.06372 -0.61489 D146 -2.72429 0.00059 0.02514 0.00000 0.02512 -2.69917 D147 -0.64715 0.00088 0.05621 0.00000 0.05621 -0.59094 D148 1.37754 -0.00051 0.04503 0.00000 0.04503 1.42257 D149 -1.21304 -0.00290 -0.02878 0.00000 -0.02889 -1.24193 D150 0.88134 0.00029 -0.00294 0.00000 -0.00287 0.87847 D151 2.93988 0.00012 -0.01348 0.00000 -0.01349 2.92639 D152 2.96521 -0.00276 -0.05438 0.00000 -0.05448 2.91073 D153 -1.22360 0.00043 -0.02854 0.00000 -0.02846 -1.25206 D154 0.83494 0.00026 -0.03909 0.00000 -0.03908 0.79586 D155 0.98929 -0.00268 -0.05404 0.00000 -0.05415 0.93514 D156 3.08367 0.00051 -0.02821 0.00000 -0.02813 3.05554 D157 -1.14098 0.00035 -0.03875 0.00000 -0.03875 -1.17973 D158 -1.06047 -0.00017 0.05773 0.00000 0.05774 -1.00272 D159 1.07391 -0.00014 0.06154 0.00000 0.06155 1.13546 D160 -3.12578 -0.00040 0.05732 0.00000 0.05733 -3.06845 D161 3.03289 -0.00109 0.04455 0.00000 0.04454 3.07743 D162 -1.11592 -0.00106 0.04836 0.00000 0.04835 -1.06757 D163 0.96757 -0.00132 0.04414 0.00000 0.04413 1.01170 D164 0.94117 0.00241 0.04854 0.00000 0.04853 0.98970 D165 3.07554 0.00244 0.05235 0.00000 0.05234 3.12789 D166 -1.12415 0.00218 0.04812 0.00000 0.04812 -1.07603 D167 -0.42778 0.00093 -0.06579 0.00000 -0.06584 -0.49362 D168 1.68847 0.00103 -0.07171 0.00000 -0.07173 1.61675 D169 -2.52091 0.00036 -0.07836 0.00000 -0.07839 -2.59929 D170 0.84576 0.00037 0.03177 0.00000 0.03178 0.87754 D171 2.88071 0.00029 0.04862 0.00000 0.04863 2.92934 D172 -1.25571 -0.00018 0.03079 0.00000 0.03079 -1.22491 D173 -1.26611 0.00060 0.03570 0.00000 0.03569 -1.23041 D174 0.76884 0.00052 0.05255 0.00000 0.05255 0.82138 D175 2.91561 0.00006 0.03473 0.00000 0.03471 2.95031 D176 2.87881 0.00090 0.05432 0.00000 0.05432 2.93313 D177 -1.36943 0.00082 0.07117 0.00000 0.07117 -1.29825 D178 0.77734 0.00035 0.05334 0.00000 0.05333 0.83067 D179 -0.86600 -0.00002 0.03072 0.00000 0.03069 -0.83531 D180 -2.96074 0.00025 0.02529 0.00000 0.02528 -2.93546 D181 1.24619 0.00079 0.02891 0.00000 0.02891 1.27510 Item Value Threshold Converged? Maximum Force 0.014957 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.575144 0.001800 NO RMS Displacement 0.073960 0.001200 NO Predicted change in Energy=-3.560031D-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 -2.530991 -1.242948 0.069555 2 6 0 -2.758401 -1.342422 -1.429738 3 6 0 -3.626764 -0.084304 -1.747373 4 6 0 -3.734547 0.648310 -0.382748 5 6 0 -3.764864 -0.549573 0.638917 6 6 0 -2.545947 1.644793 -0.149395 7 6 0 -1.367054 -1.344846 0.725769 8 6 0 0.005532 -1.432485 0.128543 9 6 0 -1.121256 1.157252 -0.498975 10 6 0 0.871514 -0.196246 0.547182 11 6 0 2.264651 -0.159686 -0.188071 12 6 0 2.152496 0.569738 -1.535027 13 6 0 1.734265 2.045836 -1.389211 14 6 0 0.994636 2.341932 -0.072535 15 6 0 0.088073 1.199290 0.484167 16 6 0 -0.269595 1.614463 1.924523 17 6 0 -3.706859 -0.135453 2.111963 18 6 0 -5.053872 -1.388368 0.465796 19 8 0 -0.884578 0.867569 -1.664262 20 16 0 2.979000 -1.882063 -0.544889 21 6 0 4.569254 -1.727531 0.357245 22 6 0 4.969111 -0.257160 0.364493 23 16 0 3.511404 0.680381 0.943466 24 1 0 -1.826540 -1.342230 -1.991427 25 1 0 -3.282223 -2.274558 -1.674741 26 1 0 -4.623673 -0.364776 -2.097331 27 1 0 -3.168252 0.540318 -2.513459 28 1 0 -4.655025 1.240105 -0.308974 29 1 0 -2.596639 2.045961 0.861521 30 1 0 -2.711734 2.486829 -0.832333 31 1 0 -1.381845 -1.215346 1.805741 32 1 0 0.532857 -2.320210 0.484165 33 1 0 -0.050231 -1.512225 -0.959533 34 1 0 1.103343 -0.338796 1.605870 35 1 0 1.399543 0.033971 -2.120516 36 1 0 3.102229 0.486393 -2.069690 37 1 0 1.115497 2.320817 -2.245793 38 1 0 2.626421 2.680278 -1.416613 39 1 0 1.727352 2.571032 0.707083 40 1 0 0.385061 3.248204 -0.176871 41 1 0 -0.752064 2.595631 1.957802 42 1 0 -0.918669 0.893510 2.419405 43 1 0 0.649058 1.686465 2.514406 44 1 0 -2.855552 0.498278 2.351139 45 1 0 -4.615561 0.415893 2.376225 46 1 0 -3.655673 -1.016822 2.759852 47 1 0 -5.168715 -1.809213 -0.534139 48 1 0 -5.048500 -2.222515 1.174708 49 1 0 -5.937405 -0.775051 0.674189 50 1 0 4.462805 -2.100418 1.379445 51 1 0 5.302853 -2.344886 -0.170963 52 1 0 5.789462 -0.060001 1.061468 53 1 0 5.265685 0.076165 -0.634259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013819 0.1478329 0.1397554 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 2529.3492082515 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 = 2529.2684572556 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999997 -0.002237 -0.000137 0.000198 Ang= -0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.017407 0.001061 -0.001270 Ang= 2.00 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= 26605452. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2960 2023. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2963 746. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -1651.87728442 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 0.000067786 -0.002277504 0.002605132 2 6 0.000730727 0.001898687 -0.002807741 3 6 -0.000605065 0.000358504 0.000455880 4 6 0.000744997 0.000572196 -0.000152164 5 6 0.000389507 0.001640731 0.000215522 6 6 0.000066389 0.000547583 -0.000100414 7 6 0.000098010 0.001316992 -0.000403000 8 6 0.001868897 0.000027389 -0.000329583 9 6 -0.000192385 0.000690209 0.002843780 10 6 0.001730426 -0.000989728 0.000207581 11 6 -0.001718580 0.000679863 -0.001122930 12 6 0.000092447 0.000605874 0.000539821 13 6 -0.000793136 0.000716941 -0.000115206 14 6 -0.000203125 -0.001260508 -0.000365797 15 6 -0.001131975 -0.000712157 -0.002094287 16 6 0.000389097 -0.001013479 0.000201751 17 6 -0.000128366 -0.000580104 -0.000617831 18 6 -0.000271913 -0.000484108 -0.000116609 19 8 0.002240895 -0.001899400 -0.001042318 20 16 -0.002316278 -0.000165559 0.002134864 21 6 -0.000046545 0.001355444 -0.000701508 22 6 0.000629952 -0.000714507 0.000775852 23 16 0.001581699 0.000018870 0.000719984 24 1 0.000846901 0.000012866 -0.000607065 25 1 -0.000454816 0.000547933 -0.000359446 26 1 0.000215368 -0.000213525 -0.000154504 27 1 0.000254654 0.000725583 -0.000154638 28 1 -0.000158960 0.000018502 0.000305240 29 1 -0.000690883 0.000668914 0.000413508 30 1 -0.000131174 0.000060786 -0.000013577 31 1 -0.000613535 0.000574665 -0.000838557 32 1 0.000417089 0.000173282 0.001058494 33 1 -0.000181779 0.000454085 -0.001069244 34 1 0.000080513 -0.000203326 0.001903218 35 1 -0.000028055 -0.000420997 -0.000402537 36 1 -0.000235090 -0.000317110 -0.000606140 37 1 -0.000309811 -0.000358297 0.000349476 38 1 -0.000200823 -0.000269474 -0.000367061 39 1 -0.000137593 -0.000609372 -0.000530458 40 1 0.000463378 -0.000157456 -0.000404418 41 1 -0.000455436 -0.000558644 -0.000201591 42 1 -0.000360083 -0.000349513 0.000938761 43 1 -0.000232781 0.000211597 0.000241250 44 1 0.000124482 0.000524976 -0.000688451 45 1 -0.000104052 0.000281231 -0.000046485 46 1 0.000247329 0.000003966 0.000026268 47 1 -0.000582616 0.000059969 0.000402453 48 1 -0.000070336 -0.000098794 0.000072462 49 1 -0.000122332 -0.000063512 0.000051793 50 1 0.000016846 -0.000538074 0.000142079 51 1 -0.000116523 -0.000471023 -0.000344381 52 1 -0.000384725 -0.000141570 0.000243919 53 1 -0.000318615 0.000120103 -0.000091149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843780 RMS 0.000826149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241874 RMS 0.000786690 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00263 0.00284 0.00355 Eigenvalues --- 0.00385 0.00439 0.00503 0.00730 0.00920 Eigenvalues --- 0.00936 0.01177 0.01453 0.01469 0.01721 Eigenvalues --- 0.02014 0.02233 0.02591 0.02724 0.03217 Eigenvalues --- 0.03471 0.03488 0.03559 0.03793 0.04070 Eigenvalues --- 0.04169 0.04394 0.04430 0.04488 0.04631 Eigenvalues --- 0.04757 0.04845 0.04874 0.04986 0.05008 Eigenvalues --- 0.05059 0.05173 0.05195 0.05213 0.05408 Eigenvalues --- 0.05488 0.05593 0.05607 0.05611 0.05642 Eigenvalues --- 0.05828 0.05852 0.05958 0.06032 0.06347 Eigenvalues --- 0.06715 0.06886 0.07043 0.07452 0.07778 Eigenvalues --- 0.07972 0.08081 0.08386 0.08442 0.08537 Eigenvalues --- 0.08926 0.09014 0.09057 0.09394 0.09750 Eigenvalues --- 0.10035 0.10171 0.10309 0.10441 0.10886 Eigenvalues --- 0.11025 0.11374 0.11643 0.11973 0.12314 Eigenvalues --- 0.12607 0.13935 0.15615 0.15674 0.15838 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16020 0.16205 0.17738 Eigenvalues --- 0.18943 0.19296 0.19958 0.20233 0.20681 Eigenvalues --- 0.20897 0.21417 0.21601 0.23109 0.24154 Eigenvalues --- 0.24416 0.24803 0.25179 0.25394 0.25488 Eigenvalues --- 0.25788 0.26170 0.26928 0.27199 0.27436 Eigenvalues --- 0.27768 0.28055 0.28318 0.28510 0.28618 Eigenvalues --- 0.28834 0.29195 0.29486 0.30138 0.30806 Eigenvalues --- 0.31988 0.33420 0.33703 0.33738 0.33762 Eigenvalues --- 0.33838 0.33920 0.33954 0.33968 0.33986 Eigenvalues --- 0.34015 0.34028 0.34037 0.34069 0.34080 Eigenvalues --- 0.34083 0.34107 0.34144 0.34200 0.34213 Eigenvalues --- 0.34264 0.34326 0.34335 0.34356 0.34393 Eigenvalues --- 0.34576 0.34960 0.35018 0.35093 0.35185 Eigenvalues --- 0.35965 0.53704 0.87018 RFO step: Lambda=-1.58350723D-03 EMin= 2.29983819D-03 Quartic linear search produced a step of -0.03900. Iteration 1 RMS(Cart)= 0.03322035 RMS(Int)= 0.00028621 Iteration 2 RMS(Cart)= 0.00059716 RMS(Int)= 0.00005134 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87182 -0.00063 0.00000 -0.00010 -0.00006 2.87176 R2 2.88292 -0.00014 0.00000 0.00208 0.00209 2.88502 R3 2.53234 -0.00061 0.00001 -0.00091 -0.00085 2.53149 R4 2.95052 0.00034 -0.00005 -0.00174 -0.00175 2.94878 R5 2.05612 0.00103 0.00001 0.00164 0.00165 2.05778 R6 2.07293 -0.00067 0.00000 -0.00164 -0.00163 2.07130 R7 2.93397 -0.00053 -0.00008 -0.00068 -0.00078 2.93319 R8 2.06574 0.00004 0.00002 -0.00073 -0.00071 2.06503 R9 2.05909 0.00010 0.00001 -0.00008 -0.00007 2.05902 R10 2.97573 -0.00102 -0.00012 0.00380 0.00372 2.97945 R11 2.96404 -0.00290 -0.00013 -0.00222 -0.00234 2.96171 R12 2.07263 0.00007 0.00001 -0.00031 -0.00030 2.07233 R13 2.89364 -0.00009 0.00000 0.00024 0.00024 2.89388 R14 2.92455 0.00101 0.00000 0.00236 0.00236 2.92692 R15 2.92123 -0.00135 -0.00003 -0.00082 -0.00088 2.92035 R16 2.05751 0.00097 0.00000 0.00179 0.00179 2.05930 R17 2.07260 0.00001 0.00001 -0.00025 -0.00025 2.07236 R18 2.83355 -0.00091 0.00002 -0.00322 -0.00319 2.83036 R19 2.05566 0.00055 0.00001 0.00074 0.00074 2.05640 R20 2.95998 -0.00305 -0.00012 -0.00100 -0.00114 2.95884 R21 2.06369 0.00106 0.00003 0.00107 0.00110 2.06479 R22 2.06437 -0.00013 0.00000 -0.00029 -0.00029 2.06408 R23 2.94628 -0.00286 -0.00002 -0.00466 -0.00473 2.94155 R24 2.31276 0.00310 0.00000 0.00319 0.00319 2.31595 R25 2.97760 -0.00371 -0.00005 -0.00600 -0.00604 2.97156 R26 3.02667 0.00150 -0.00010 0.00955 0.00937 3.03604 R27 2.06568 0.00064 0.00002 0.00073 0.00075 2.06643 R28 2.90239 0.00090 -0.00004 0.00563 0.00560 2.90799 R29 3.58759 -0.00055 -0.00010 0.00191 0.00176 3.58935 R30 3.55574 -0.00033 -0.00002 -0.00131 -0.00136 3.55438 R31 2.91229 0.00056 -0.00005 0.00410 0.00407 2.91636 R32 2.06731 0.00022 0.00003 -0.00087 -0.00084 2.06647 R33 2.06561 -0.00004 0.00001 -0.00033 -0.00032 2.06529 R34 2.90819 -0.00092 0.00000 -0.00343 -0.00343 2.90476 R35 2.06337 0.00024 0.00002 -0.00053 -0.00051 2.06286 R36 2.06941 0.00005 0.00001 -0.00039 -0.00037 2.06904 R37 2.95027 0.00075 -0.00004 0.00205 0.00199 2.95226 R38 2.06764 -0.00057 0.00001 -0.00161 -0.00160 2.06605 R39 2.07336 -0.00005 0.00000 -0.00009 -0.00008 2.07328 R40 2.91222 -0.00034 0.00001 -0.00132 -0.00130 2.91091 R41 2.06713 0.00054 0.00000 0.00118 0.00118 2.06832 R42 2.05796 0.00104 0.00003 0.00056 0.00059 2.05855 R43 2.06756 0.00010 0.00000 0.00035 0.00035 2.06791 R44 2.05585 0.00085 0.00002 0.00032 0.00034 2.05619 R45 2.06971 0.00004 0.00000 0.00032 0.00032 2.07003 R46 2.06939 0.00004 0.00000 -0.00002 -0.00001 2.06938 R47 2.06160 -0.00036 0.00002 -0.00168 -0.00165 2.05994 R48 2.06870 0.00002 -0.00001 0.00039 0.00038 2.06908 R49 2.07028 0.00012 0.00001 -0.00031 -0.00029 2.06998 R50 3.46734 -0.00024 -0.00010 0.00360 0.00351 3.47086 R51 2.87954 -0.00076 -0.00001 -0.00187 -0.00183 2.87771 R52 2.06601 -0.00022 0.00001 -0.00079 -0.00078 2.06522 R53 2.06862 -0.00014 0.00001 -0.00076 -0.00075 2.06787 R54 3.45314 -0.00040 -0.00007 0.00119 0.00115 3.45428 R55 2.06804 -0.00022 0.00001 -0.00071 -0.00070 2.06733 R56 2.06713 -0.00017 0.00001 -0.00067 -0.00066 2.06647 A1 1.85138 0.00108 0.00004 0.00942 0.00924 1.86062 A2 2.22448 -0.00089 -0.00005 -0.00826 -0.00835 2.21612 A3 2.15831 -0.00044 0.00003 -0.00876 -0.00878 2.14953 A4 1.80409 -0.00030 0.00001 0.00429 0.00430 1.80840 A5 1.96181 0.00031 0.00003 0.00288 0.00289 1.96471 A6 1.92563 -0.00016 -0.00001 -0.00512 -0.00512 1.92051 A7 1.95106 0.00045 0.00002 -0.00047 -0.00043 1.95062 A8 1.95379 -0.00042 -0.00003 -0.00332 -0.00338 1.95042 A9 1.86902 0.00010 -0.00003 0.00156 0.00153 1.87056 A10 1.81319 -0.00009 -0.00002 0.00056 0.00047 1.81366 A11 1.94506 -0.00005 0.00003 0.00206 0.00206 1.94712 A12 1.95079 -0.00005 0.00007 -0.00805 -0.00798 1.94281 A13 1.91680 0.00040 0.00000 0.00682 0.00682 1.92362 A14 1.95700 -0.00033 0.00005 -0.00765 -0.00762 1.94938 A15 1.88153 0.00011 -0.00011 0.00613 0.00604 1.88756 A16 1.78507 0.00083 -0.00002 0.00915 0.00905 1.79412 A17 1.95836 -0.00176 -0.00009 -0.00865 -0.00872 1.94965 A18 1.95194 0.00081 -0.00006 0.00609 0.00606 1.95800 A19 1.98379 0.00047 -0.00003 -0.00208 -0.00207 1.98172 A20 1.92907 -0.00062 0.00009 -0.00432 -0.00423 1.92484 A21 1.85790 0.00028 0.00010 0.00001 0.00010 1.85800 A22 1.65894 -0.00004 0.00002 0.00400 0.00394 1.66288 A23 2.03902 -0.00017 -0.00002 -0.00199 -0.00198 2.03704 A24 1.96661 0.00041 0.00000 0.00612 0.00613 1.97274 A25 2.00169 -0.00007 -0.00005 -0.00591 -0.00594 1.99575 A26 1.93452 -0.00034 0.00000 0.00074 0.00073 1.93525 A27 1.86058 0.00017 0.00004 -0.00222 -0.00220 1.85837 A28 2.05374 -0.00138 0.00001 -0.01095 -0.01109 2.04265 A29 1.91446 0.00019 0.00010 -0.00377 -0.00368 1.91078 A30 1.85518 0.00035 -0.00009 0.00717 0.00715 1.86233 A31 1.94882 0.00090 -0.00001 0.00348 0.00345 1.95227 A32 1.81381 0.00010 0.00005 0.00070 0.00082 1.81463 A33 1.86317 -0.00010 -0.00009 0.00568 0.00558 1.86875 A34 2.21992 0.00022 -0.00012 -0.00025 -0.00047 2.21945 A35 2.05477 -0.00018 0.00009 -0.00157 -0.00147 2.05330 A36 1.99855 -0.00003 0.00004 -0.00016 -0.00013 1.99843 A37 1.93211 -0.00242 0.00008 -0.01132 -0.01142 1.92070 A38 1.93888 -0.00029 -0.00003 0.00008 0.00015 1.93903 A39 1.93291 0.00190 -0.00001 0.00478 0.00471 1.93762 A40 1.86249 0.00148 0.00001 0.00653 0.00659 1.86908 A41 1.93054 -0.00051 -0.00001 -0.00500 -0.00498 1.92557 A42 1.86467 -0.00010 -0.00004 0.00552 0.00546 1.87013 A43 2.16973 -0.00424 0.00004 -0.01309 -0.01311 2.15662 A44 2.05805 0.00214 0.00009 0.00451 0.00458 2.06262 A45 2.04517 0.00197 0.00009 0.00587 0.00594 2.05111 A46 1.96320 -0.00147 -0.00009 -0.00754 -0.00754 1.95566 A47 1.98967 0.00034 0.00006 -0.00357 -0.00370 1.98597 A48 1.84750 -0.00056 -0.00001 -0.00983 -0.00976 1.83773 A49 1.97567 0.00067 0.00010 0.00307 0.00319 1.97886 A50 1.84154 0.00040 0.00002 0.00448 0.00435 1.84589 A51 1.82913 0.00072 -0.00009 0.01500 0.01489 1.84402 A52 1.93444 -0.00069 -0.00001 0.00299 0.00279 1.93723 A53 1.98159 -0.00247 0.00007 -0.02614 -0.02595 1.95564 A54 1.89187 0.00138 -0.00006 0.01277 0.01257 1.90443 A55 1.86870 0.00180 -0.00007 0.00619 0.00611 1.87481 A56 1.94308 0.00024 -0.00006 0.01154 0.01143 1.95451 A57 1.84290 -0.00025 0.00013 -0.00766 -0.00762 1.83527 A58 1.97330 0.00081 0.00003 0.00989 0.00990 1.98320 A59 1.86192 0.00019 0.00010 -0.00554 -0.00541 1.85652 A60 1.90637 0.00006 0.00003 0.00282 0.00281 1.90917 A61 1.91021 -0.00120 0.00004 -0.01095 -0.01090 1.89931 A62 1.93382 0.00002 -0.00009 0.00128 0.00114 1.93497 A63 1.87433 0.00009 -0.00011 0.00186 0.00175 1.87608 A64 1.97759 -0.00004 0.00002 0.00486 0.00482 1.98240 A65 1.89735 -0.00027 0.00002 -0.00613 -0.00611 1.89124 A66 1.90864 0.00049 0.00001 0.00387 0.00391 1.91255 A67 1.92877 -0.00034 0.00002 -0.00646 -0.00642 1.92235 A68 1.87705 0.00018 0.00005 -0.00052 -0.00048 1.87657 A69 1.87145 0.00001 -0.00013 0.00466 0.00453 1.87598 A70 2.03012 -0.00088 0.00001 -0.00045 -0.00055 2.02957 A71 1.90505 0.00026 0.00005 -0.00396 -0.00387 1.90117 A72 1.92259 -0.00032 -0.00010 0.00075 0.00067 1.92326 A73 1.86297 0.00048 0.00011 -0.00160 -0.00149 1.86148 A74 1.89214 0.00075 -0.00003 0.00520 0.00522 1.89735 A75 1.84093 -0.00021 -0.00003 0.00002 -0.00003 1.84090 A76 1.96138 0.00037 0.00014 -0.00619 -0.00615 1.95523 A77 1.81861 -0.00073 -0.00003 0.00141 0.00149 1.82010 A78 2.00051 -0.00109 -0.00008 -0.01032 -0.01040 1.99010 A79 1.94733 0.00016 -0.00001 0.00797 0.00795 1.95528 A80 1.88756 0.00011 -0.00006 0.00303 0.00289 1.89045 A81 1.84509 0.00123 0.00004 0.00528 0.00527 1.85037 A82 1.95244 -0.00043 0.00000 -0.00206 -0.00207 1.95037 A83 1.96568 -0.00036 0.00001 -0.00299 -0.00298 1.96271 A84 1.90368 0.00071 0.00002 0.00416 0.00418 1.90785 A85 1.89346 0.00011 0.00001 -0.00196 -0.00196 1.89150 A86 1.87015 0.00012 -0.00001 0.00216 0.00215 1.87230 A87 1.87444 -0.00011 -0.00004 0.00106 0.00103 1.87547 A88 1.98087 -0.00019 0.00000 -0.00092 -0.00092 1.97995 A89 1.91434 0.00047 -0.00003 0.00408 0.00405 1.91838 A90 1.93184 -0.00025 0.00005 -0.00304 -0.00299 1.92885 A91 1.87858 -0.00019 -0.00001 -0.00111 -0.00112 1.87746 A92 1.87779 0.00015 -0.00003 0.00107 0.00104 1.87883 A93 1.87674 0.00001 0.00002 -0.00005 -0.00003 1.87671 A94 1.98154 0.00085 0.00000 0.00414 0.00414 1.98568 A95 1.91395 0.00003 -0.00004 0.00234 0.00230 1.91625 A96 1.92518 -0.00009 0.00009 -0.00490 -0.00480 1.92038 A97 1.87563 -0.00037 -0.00003 0.00000 -0.00005 1.87558 A98 1.88117 -0.00037 -0.00003 -0.00009 -0.00012 1.88105 A99 1.88321 -0.00010 0.00001 -0.00168 -0.00167 1.88154 A100 1.72875 0.00005 -0.00009 0.00599 0.00556 1.73431 A101 1.88708 0.00006 -0.00002 0.00234 0.00219 1.88927 A102 1.92473 -0.00034 0.00000 -0.00354 -0.00350 1.92123 A103 1.87138 -0.00016 0.00011 -0.00609 -0.00595 1.86543 A104 1.92860 0.00027 -0.00002 0.00408 0.00408 1.93268 A105 1.95049 0.00002 0.00002 -0.00232 -0.00226 1.94823 A106 1.90081 0.00012 -0.00009 0.00509 0.00498 1.90579 A107 1.86216 -0.00020 0.00001 0.00072 0.00066 1.86281 A108 1.95366 -0.00028 -0.00002 -0.00074 -0.00072 1.95294 A109 1.93996 0.00058 -0.00002 0.00340 0.00336 1.94333 A110 1.87944 -0.00005 0.00008 -0.00470 -0.00460 1.87485 A111 1.92754 -0.00014 0.00001 -0.00253 -0.00249 1.92506 A112 1.90007 0.00005 -0.00006 0.00342 0.00335 1.90342 A113 1.67998 -0.00001 -0.00002 0.00034 0.00012 1.68010 D1 0.53518 -0.00128 -0.00036 -0.01828 -0.01874 0.51644 D2 2.64186 -0.00075 -0.00031 -0.01469 -0.01505 2.62681 D3 -1.55652 -0.00053 -0.00033 -0.01432 -0.01471 -1.57123 D4 -2.28068 -0.00046 -0.00043 0.00719 0.00674 -2.27395 D5 -0.17401 0.00006 -0.00038 0.01078 0.01043 -0.16358 D6 1.91080 0.00028 -0.00040 0.01115 0.01077 1.92157 D7 -0.87737 0.00136 0.00017 0.02533 0.02554 -0.85183 D8 -2.98868 0.00154 0.00023 0.03062 0.03090 -2.95779 D9 1.13129 0.00108 0.00018 0.02997 0.03020 1.16148 D10 1.95407 0.00047 0.00022 0.00101 0.00118 1.95525 D11 -0.15725 0.00065 0.00028 0.00630 0.00654 -0.15071 D12 -2.32046 0.00019 0.00023 0.00565 0.00584 -2.31462 D13 0.12587 -0.00168 -0.00023 -0.00661 -0.00672 0.11915 D14 3.10730 -0.00161 -0.00013 -0.02244 -0.02248 3.08482 D15 -2.63733 -0.00096 -0.00030 0.01997 0.01966 -2.61767 D16 0.34410 -0.00089 -0.00021 0.00414 0.00390 0.34800 D17 0.05345 0.00064 0.00037 0.00621 0.00657 0.06002 D18 -2.00942 0.00024 0.00038 -0.00319 -0.00280 -2.01222 D19 2.16709 0.00017 0.00045 -0.00689 -0.00642 2.16067 D20 -2.06053 0.00022 0.00032 0.00039 0.00069 -2.05983 D21 2.15980 -0.00018 0.00032 -0.00900 -0.00868 2.15112 D22 0.05312 -0.00025 0.00040 -0.01270 -0.01230 0.04082 D23 2.12573 0.00007 0.00036 0.00104 0.00138 2.12711 D24 0.06287 -0.00034 0.00036 -0.00835 -0.00799 0.05488 D25 -2.04381 -0.00041 0.00044 -0.01206 -0.01162 -2.05542 D26 -0.59548 0.00000 -0.00030 0.00752 0.00729 -0.58820 D27 1.53684 0.00017 -0.00039 0.00625 0.00589 1.54273 D28 -2.65990 -0.00013 -0.00037 0.00452 0.00417 -2.65573 D29 1.48678 0.00009 -0.00028 0.01355 0.01331 1.50009 D30 -2.66408 0.00026 -0.00038 0.01228 0.01191 -2.65217 D31 -0.57764 -0.00003 -0.00035 0.01055 0.01020 -0.56745 D32 -2.70496 0.00029 -0.00039 0.02091 0.02055 -2.68441 D33 -0.57264 0.00046 -0.00049 0.01965 0.01915 -0.55348 D34 1.51381 0.00017 -0.00046 0.01792 0.01743 1.53124 D35 0.88373 -0.00102 0.00009 -0.01979 -0.01970 0.86404 D36 3.02410 -0.00127 0.00006 -0.02207 -0.02202 3.00208 D37 -1.15136 -0.00136 0.00008 -0.02866 -0.02858 -1.17995 D38 -1.23115 0.00033 0.00023 -0.01414 -0.01389 -1.24505 D39 0.90921 0.00008 0.00020 -0.01643 -0.01621 0.89300 D40 3.01693 -0.00001 0.00022 -0.02302 -0.02278 2.99415 D41 2.96431 0.00009 0.00005 -0.00965 -0.00961 2.95470 D42 -1.17851 -0.00016 0.00002 -0.01193 -0.01193 -1.19044 D43 0.92922 -0.00025 0.00004 -0.01852 -0.01850 0.91072 D44 -0.77276 0.00050 0.00020 -0.01562 -0.01538 -0.78813 D45 -3.02546 0.00024 0.00011 -0.00726 -0.00711 -3.03257 D46 1.24958 0.00008 0.00021 -0.01587 -0.01564 1.23394 D47 1.24212 0.00067 0.00009 -0.01119 -0.01112 1.23101 D48 -1.01058 0.00041 0.00000 -0.00283 -0.00285 -1.01343 D49 -3.01873 0.00025 0.00010 -0.01144 -0.01138 -3.03011 D50 -2.91335 0.00039 0.00026 -0.01790 -0.01763 -2.93098 D51 1.11713 0.00013 0.00017 -0.00953 -0.00936 1.10777 D52 -0.89102 -0.00003 0.00027 -0.01815 -0.01789 -0.90891 D53 0.96499 -0.00024 -0.00019 0.01403 0.01382 0.97881 D54 3.06673 -0.00028 -0.00022 0.01490 0.01466 3.08139 D55 -1.14842 -0.00012 -0.00019 0.01552 0.01531 -1.13311 D56 -0.95386 -0.00002 -0.00017 0.01431 0.01417 -0.93969 D57 1.14789 -0.00006 -0.00020 0.01518 0.01501 1.16290 D58 -3.06726 0.00010 -0.00017 0.01580 0.01566 -3.05160 D59 -3.10182 0.00033 -0.00017 0.01889 0.01872 -3.08311 D60 -1.00008 0.00030 -0.00020 0.01976 0.01956 -0.98052 D61 1.06796 0.00046 -0.00017 0.02038 0.02021 1.08816 D62 -0.80519 0.00005 -0.00010 -0.00027 -0.00035 -0.80554 D63 1.29294 0.00016 -0.00017 0.00416 0.00402 1.29696 D64 -2.91855 0.00000 -0.00012 0.00056 0.00046 -2.91809 D65 1.02982 0.00003 -0.00008 0.00802 0.00791 1.03774 D66 3.12795 0.00014 -0.00014 0.01245 0.01228 3.14024 D67 -1.08354 -0.00002 -0.00010 0.00885 0.00872 -1.07482 D68 -3.06400 -0.00016 -0.00011 -0.00038 -0.00050 -3.06449 D69 -0.96587 -0.00005 -0.00018 0.00405 0.00387 -0.96200 D70 1.10583 -0.00021 -0.00014 0.00045 0.00031 1.10614 D71 -2.21095 -0.00047 -0.00012 -0.00363 -0.00367 -2.21462 D72 1.08858 0.00031 -0.00207 0.01643 0.01438 1.10296 D73 0.02550 -0.00058 0.00002 -0.01576 -0.01571 0.00980 D74 -2.95815 0.00021 -0.00192 0.00431 0.00234 -2.95581 D75 2.02751 -0.00022 -0.00005 -0.00715 -0.00714 2.02037 D76 -0.95614 0.00056 -0.00200 0.01292 0.01091 -0.94523 D77 2.04064 -0.00052 -0.00042 0.01572 0.01523 2.05587 D78 -2.17652 -0.00042 -0.00038 0.01663 0.01623 -2.16029 D79 -0.10725 0.00049 -0.00046 0.02667 0.02623 -0.08102 D80 -0.94518 -0.00058 -0.00052 0.03122 0.03068 -0.91450 D81 1.12085 -0.00047 -0.00048 0.03214 0.03167 1.15252 D82 -3.09308 0.00044 -0.00055 0.04217 0.04168 -3.05140 D83 -3.02696 -0.00107 0.00021 -0.02535 -0.02508 -3.05204 D84 -0.74738 -0.00118 0.00032 -0.03136 -0.03093 -0.77831 D85 1.25372 -0.00049 0.00024 -0.02114 -0.02088 1.23284 D86 1.14431 -0.00024 0.00020 -0.02297 -0.02273 1.12157 D87 -2.85929 -0.00035 0.00031 -0.02897 -0.02859 -2.88788 D88 -0.85820 0.00034 0.00023 -0.01875 -0.01853 -0.87673 D89 -0.87770 -0.00069 0.00025 -0.03062 -0.03035 -0.90804 D90 1.40189 -0.00080 0.00036 -0.03663 -0.03620 1.36569 D91 -2.88020 -0.00010 0.00028 -0.02641 -0.02615 -2.90635 D92 2.28815 0.00065 -0.00015 0.01729 0.01708 2.30524 D93 -1.88398 0.00059 -0.00010 0.02447 0.02429 -1.85969 D94 0.12390 0.00108 -0.00012 0.02662 0.02644 0.15033 D95 -1.01031 -0.00011 0.00179 -0.00274 -0.00095 -1.01127 D96 1.10073 -0.00017 0.00183 0.00444 0.00626 1.10699 D97 3.10861 0.00032 0.00182 0.00659 0.00840 3.11701 D98 1.52915 0.00030 0.00034 0.00100 0.00128 1.53043 D99 -0.57488 0.00020 0.00039 0.00907 0.00931 -0.56556 D100 -2.61669 0.00107 0.00022 0.02573 0.02598 -2.59071 D101 -0.75752 0.00056 0.00025 0.01027 0.01057 -0.74695 D102 -2.86154 0.00046 0.00030 0.01834 0.01860 -2.84294 D103 1.37983 0.00134 0.00013 0.03500 0.03527 1.41509 D104 -2.74791 -0.00087 0.00030 -0.01184 -0.01154 -2.75945 D105 1.43124 -0.00097 0.00034 -0.00377 -0.00351 1.42774 D106 -0.61057 -0.00009 0.00018 0.01289 0.01316 -0.59741 D107 -0.41365 0.00042 -0.00017 0.02229 0.02216 -0.39149 D108 -2.44902 0.00099 -0.00022 0.01928 0.01906 -2.42996 D109 1.81207 -0.00066 -0.00022 0.00665 0.00641 1.81847 D110 1.85978 -0.00075 -0.00016 0.01097 0.01087 1.87064 D111 -0.17560 -0.00018 -0.00021 0.00796 0.00778 -0.16782 D112 -2.19770 -0.00182 -0.00021 -0.00467 -0.00488 -2.20258 D113 -2.42555 0.00048 -0.00014 0.02667 0.02663 -2.39893 D114 1.82226 0.00105 -0.00019 0.02365 0.02353 1.84579 D115 -0.19984 -0.00059 -0.00019 0.01102 0.01088 -0.18896 D116 1.08540 0.00014 -0.00007 -0.02099 -0.02109 1.06431 D117 -1.01515 0.00103 -0.00020 -0.00961 -0.00981 -1.02496 D118 -3.03593 0.00079 -0.00014 -0.01025 -0.01038 -3.04631 D119 -3.02799 -0.00215 -0.00003 -0.04742 -0.04746 -3.07545 D120 1.15465 -0.00127 -0.00016 -0.03604 -0.03618 1.11847 D121 -0.86614 -0.00151 -0.00010 -0.03669 -0.03675 -0.90289 D122 -1.02186 -0.00130 0.00006 -0.04700 -0.04701 -1.06887 D123 -3.12241 -0.00041 -0.00008 -0.03563 -0.03573 3.12504 D124 1.13999 -0.00066 -0.00001 -0.03627 -0.03630 1.10369 D125 -2.12439 -0.00087 0.00041 -0.03229 -0.03201 -2.15640 D126 2.01807 0.00032 0.00043 -0.02367 -0.02330 1.99477 D127 -0.05419 -0.00071 0.00047 -0.03614 -0.03560 -0.08979 D128 2.59714 -0.00159 -0.00026 0.00029 -0.00010 2.59705 D129 -1.55396 -0.00138 -0.00035 0.01996 0.01963 -1.53434 D130 0.46808 0.00073 -0.00039 0.02868 0.02820 0.49628 D131 -0.39832 -0.00023 -0.00019 0.01323 0.01305 -0.38527 D132 -2.54993 0.00044 -0.00024 0.02274 0.02252 -2.52742 D133 1.69526 0.00031 -0.00011 0.01846 0.01838 1.71364 D134 1.67445 -0.00030 -0.00002 0.00511 0.00507 1.67952 D135 -0.47716 0.00037 -0.00007 0.01461 0.01453 -0.46263 D136 -2.51515 0.00024 0.00006 0.01034 0.01040 -2.50475 D137 -2.54502 -0.00092 -0.00019 0.00137 0.00117 -2.54386 D138 1.58655 -0.00025 -0.00024 0.01088 0.01063 1.59718 D139 -0.45144 -0.00038 -0.00011 0.00660 0.00650 -0.44494 D140 -0.58767 0.00050 0.00021 0.00531 0.00556 -0.58210 D141 1.52056 0.00072 0.00040 -0.00021 0.00021 1.52077 D142 -2.74911 0.00043 0.00033 -0.00203 -0.00166 -2.75077 D143 1.54656 -0.00014 0.00027 -0.00402 -0.00374 1.54282 D144 -2.62840 0.00008 0.00045 -0.00954 -0.00910 -2.63750 D145 -0.61489 -0.00021 0.00038 -0.01136 -0.01097 -0.62585 D146 -2.69917 -0.00021 0.00015 -0.00224 -0.00207 -2.70124 D147 -0.59094 0.00001 0.00034 -0.00777 -0.00743 -0.59837 D148 1.42257 -0.00028 0.00027 -0.00959 -0.00930 1.41328 D149 -1.24193 -0.00013 -0.00017 -0.01399 -0.01413 -1.25606 D150 0.87847 -0.00005 -0.00002 -0.01627 -0.01631 0.86216 D151 2.92639 0.00089 -0.00008 -0.00539 -0.00546 2.92093 D152 2.91073 -0.00026 -0.00032 -0.00731 -0.00760 2.90313 D153 -1.25206 -0.00017 -0.00018 -0.00959 -0.00978 -1.26184 D154 0.79586 0.00077 -0.00024 0.00129 0.00108 0.79694 D155 0.93514 -0.00060 -0.00032 -0.00899 -0.00929 0.92585 D156 3.05554 -0.00052 -0.00017 -0.01127 -0.01147 3.04407 D157 -1.17973 0.00042 -0.00023 -0.00039 -0.00061 -1.18034 D158 -1.00272 0.00044 0.00035 -0.00974 -0.00945 -1.01218 D159 1.13546 -0.00001 0.00037 -0.01608 -0.01576 1.11970 D160 -3.06845 0.00010 0.00035 -0.01383 -0.01354 -3.08200 D161 3.07743 0.00067 0.00027 0.00368 0.00399 3.08142 D162 -1.06757 0.00022 0.00029 -0.00265 -0.00231 -1.06988 D163 1.01170 0.00033 0.00027 -0.00041 -0.00010 1.01160 D164 0.98970 -0.00024 0.00029 -0.01002 -0.00972 0.97999 D165 3.12789 -0.00068 0.00032 -0.01635 -0.01602 3.11187 D166 -1.07603 -0.00058 0.00029 -0.01411 -0.01380 -1.08983 D167 -0.49362 0.00034 -0.00040 0.03233 0.03197 -0.46166 D168 1.61675 0.00051 -0.00043 0.03667 0.03622 1.65297 D169 -2.59929 0.00037 -0.00047 0.03723 0.03679 -2.56250 D170 0.87754 0.00005 0.00019 -0.01678 -0.01659 0.86095 D171 2.92934 -0.00028 0.00029 -0.02243 -0.02214 2.90720 D172 -1.22491 0.00001 0.00019 -0.01611 -0.01591 -1.24082 D173 -1.23041 0.00027 0.00022 -0.01638 -0.01615 -1.24657 D174 0.82138 -0.00006 0.00032 -0.02203 -0.02170 0.79968 D175 2.95031 0.00023 0.00021 -0.01571 -0.01547 2.93484 D176 2.93313 -0.00009 0.00033 -0.02413 -0.02381 2.90932 D177 -1.29825 -0.00042 0.00043 -0.02977 -0.02936 -1.32761 D178 0.83067 -0.00013 0.00032 -0.02345 -0.02313 0.80755 D179 -0.83531 -0.00056 0.00019 -0.01134 -0.01109 -0.84640 D180 -2.93546 -0.00009 0.00015 -0.00835 -0.00815 -2.94362 D181 1.27510 -0.00005 0.00017 -0.00824 -0.00804 1.26705 Item Value Threshold Converged? Maximum Force 0.004242 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.131256 0.001800 NO RMS Displacement 0.033219 0.001200 NO Predicted change in Energy=-8.453574D-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 -2.515080 -1.262777 0.044998 2 6 0 -2.743802 -1.326411 -1.456012 3 6 0 -3.625316 -0.072077 -1.746708 4 6 0 -3.734488 0.634808 -0.369155 5 6 0 -3.738472 -0.573299 0.643912 6 6 0 -2.555162 1.641038 -0.138899 7 6 0 -1.343330 -1.363281 0.686444 8 6 0 0.021981 -1.419585 0.073214 9 6 0 -1.134076 1.151911 -0.498726 10 6 0 0.869656 -0.187319 0.536400 11 6 0 2.267916 -0.129503 -0.180696 12 6 0 2.172488 0.632192 -1.514392 13 6 0 1.721274 2.099685 -1.357703 14 6 0 0.957564 2.372170 -0.051838 15 6 0 0.069645 1.205051 0.486790 16 6 0 -0.315461 1.593609 1.926760 17 6 0 -3.645413 -0.162860 2.116322 18 6 0 -5.034977 -1.408671 0.501820 19 8 0 -0.896304 0.874810 -1.668617 20 16 0 2.945537 -1.862298 -0.562764 21 6 0 4.558329 -1.751583 0.309075 22 6 0 4.971256 -0.286837 0.363734 23 16 0 3.525845 0.644597 0.983844 24 1 0 -1.813591 -1.306045 -2.021748 25 1 0 -3.261608 -2.256297 -1.717901 26 1 0 -4.618054 -0.353518 -2.106438 27 1 0 -3.163387 0.571990 -2.494368 28 1 0 -4.660516 1.214369 -0.273362 29 1 0 -2.604434 2.032337 0.876964 30 1 0 -2.724292 2.485545 -0.817744 31 1 0 -1.347687 -1.242142 1.767873 32 1 0 0.559131 -2.316493 0.390848 33 1 0 -0.039152 -1.449879 -1.016919 34 1 0 1.085104 -0.366336 1.593420 35 1 0 1.435439 0.099372 -2.121574 36 1 0 3.131490 0.573309 -2.035241 37 1 0 1.101894 2.362622 -2.217277 38 1 0 2.597342 2.756285 -1.370325 39 1 0 1.676789 2.608465 0.736958 40 1 0 0.334112 3.268716 -0.157715 41 1 0 -0.812468 2.568025 1.964728 42 1 0 -0.966740 0.857404 2.396330 43 1 0 0.590339 1.666856 2.536375 44 1 0 -2.797156 0.483309 2.332805 45 1 0 -4.553594 0.373343 2.412327 46 1 0 -3.561053 -1.047197 2.756640 47 1 0 -5.179967 -1.829025 -0.493440 48 1 0 -5.018500 -2.242367 1.211403 49 1 0 -5.907929 -0.788866 0.733490 50 1 0 4.469620 -2.166416 1.316253 51 1 0 5.271739 -2.350536 -0.265146 52 1 0 5.793672 -0.120747 1.065767 53 1 0 5.264598 0.081098 -0.623373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4988059 0.1485595 0.1403163 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 2530.6586308525 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 = 2530.5776153748 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999971 -0.007494 -0.000555 -0.001004 Ang= -0.87 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= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1527 1323. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2962 2960. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -1651.87773741 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000891153 -0.001500165 -0.000489681 2 6 -0.000447452 0.000739252 -0.000537110 3 6 -0.000760480 0.001071342 0.000976893 4 6 0.000352207 0.000869263 -0.000133282 5 6 0.000281048 -0.000479724 0.000101908 6 6 0.000500154 0.000282235 0.001639958 7 6 -0.000246734 0.001231416 -0.000354742 8 6 0.000692128 0.000149394 -0.000091501 9 6 0.000061366 0.000516773 -0.000744015 10 6 0.001073055 -0.001176437 -0.001000571 11 6 -0.000144809 0.000770683 -0.000179675 12 6 -0.001215680 0.001252192 0.001430857 13 6 -0.000252572 0.000706096 0.000705111 14 6 0.001051666 0.000464637 0.001739814 15 6 -0.000038067 -0.000610037 0.000284115 16 6 0.000866406 0.000226811 -0.000146391 17 6 -0.000050922 -0.000326534 -0.000000700 18 6 -0.000240581 0.000164342 -0.000937964 19 8 0.000889215 0.000438130 -0.000999527 20 16 0.000157180 0.000143954 0.000411014 21 6 0.000258141 -0.000421839 -0.000880058 22 6 -0.000527926 -0.000652370 0.000444708 23 16 -0.001165546 -0.001682055 -0.000740630 24 1 0.000173059 0.000054051 0.000154359 25 1 -0.000143483 -0.000159430 0.000091103 26 1 -0.000053146 -0.000283902 0.000104680 27 1 -0.000153870 -0.000317000 -0.000014933 28 1 -0.000033813 -0.000454941 0.000221800 29 1 0.000126388 -0.000239043 -0.000391787 30 1 -0.000473772 -0.000131401 0.000260227 31 1 0.000183016 0.000401779 -0.000265950 32 1 -0.000176279 0.000070953 0.000252799 33 1 -0.000247902 0.000244007 -0.000134087 34 1 -0.000828528 0.000285388 0.000287715 35 1 0.000483507 -0.000592622 -0.000047106 36 1 -0.000103109 -0.000242583 -0.000291051 37 1 0.000142641 -0.000436816 -0.000269313 38 1 0.000087372 -0.000531000 -0.000562738 39 1 -0.000004648 0.000661373 -0.000134860 40 1 0.000314514 -0.000257169 0.000046689 41 1 0.000056754 0.000034587 -0.000007724 42 1 0.000344237 0.000533907 0.000038623 43 1 -0.000122295 0.000064089 0.000098128 44 1 -0.000544159 -0.000202490 0.000306029 45 1 0.000134386 -0.000041512 -0.000034918 46 1 -0.000063724 0.000177776 0.000061950 47 1 0.000574989 -0.000629944 -0.000224108 48 1 0.000186099 -0.000012877 -0.000125223 49 1 -0.000227523 -0.000335523 0.000190704 50 1 0.000019520 -0.000274881 0.000023448 51 1 0.000112260 0.000280079 -0.000037050 52 1 0.000002051 -0.000037571 -0.000053046 53 1 0.000034817 0.000195354 -0.000042891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739814 RMS 0.000544091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165462 RMS 0.000491335 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 5 6 DE= -4.53D-04 DEPred=-8.45D-04 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 4.2426D-01 7.5786D-01 Trust test= 5.36D-01 RLast= 2.53D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00234 0.00242 0.00285 0.00353 Eigenvalues --- 0.00381 0.00438 0.00620 0.00731 0.00916 Eigenvalues --- 0.00964 0.01157 0.01392 0.01474 0.01730 Eigenvalues --- 0.02208 0.02283 0.02490 0.02748 0.03324 Eigenvalues --- 0.03449 0.03481 0.03654 0.03844 0.04055 Eigenvalues --- 0.04257 0.04409 0.04483 0.04581 0.04657 Eigenvalues --- 0.04763 0.04853 0.04914 0.04971 0.05012 Eigenvalues --- 0.05029 0.05173 0.05209 0.05220 0.05419 Eigenvalues --- 0.05492 0.05577 0.05592 0.05602 0.05668 Eigenvalues --- 0.05725 0.05830 0.05908 0.06147 0.06301 Eigenvalues --- 0.06868 0.06881 0.07243 0.07643 0.07856 Eigenvalues --- 0.07951 0.08108 0.08417 0.08478 0.08598 Eigenvalues --- 0.08876 0.08947 0.09040 0.09379 0.09776 Eigenvalues --- 0.09952 0.10156 0.10290 0.10454 0.10910 Eigenvalues --- 0.11046 0.11410 0.11623 0.12033 0.12326 Eigenvalues --- 0.12616 0.14117 0.15189 0.15608 0.15864 Eigenvalues --- 0.15983 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16118 0.16218 0.17687 Eigenvalues --- 0.18991 0.19380 0.19956 0.20279 0.20747 Eigenvalues --- 0.20819 0.21382 0.21596 0.23931 0.24225 Eigenvalues --- 0.24341 0.25059 0.25343 0.25392 0.25589 Eigenvalues --- 0.25814 0.26259 0.26789 0.27088 0.27492 Eigenvalues --- 0.27769 0.27961 0.28113 0.28594 0.28812 Eigenvalues --- 0.28906 0.29447 0.29976 0.30133 0.30415 Eigenvalues --- 0.31981 0.33408 0.33701 0.33738 0.33767 Eigenvalues --- 0.33864 0.33928 0.33959 0.33967 0.33994 Eigenvalues --- 0.34010 0.34035 0.34040 0.34075 0.34079 Eigenvalues --- 0.34089 0.34108 0.34144 0.34195 0.34208 Eigenvalues --- 0.34240 0.34326 0.34334 0.34354 0.34489 Eigenvalues --- 0.34576 0.34983 0.35016 0.35096 0.35175 Eigenvalues --- 0.35922 0.54033 0.86787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.34993689D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67827 0.32173 Iteration 1 RMS(Cart)= 0.06016649 RMS(Int)= 0.00093375 Iteration 2 RMS(Cart)= 0.00172959 RMS(Int)= 0.00010219 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00010219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87176 -0.00076 0.00002 -0.00182 -0.00180 2.86996 R2 2.88502 -0.00029 -0.00067 0.00115 0.00048 2.88550 R3 2.53149 0.00179 0.00027 0.00188 0.00215 2.53364 R4 2.94878 -0.00054 0.00056 -0.00248 -0.00194 2.94683 R5 2.05778 0.00009 -0.00053 0.00190 0.00137 2.05915 R6 2.07130 0.00015 0.00053 -0.00117 -0.00064 2.07065 R7 2.93319 -0.00109 0.00025 -0.00387 -0.00364 2.92955 R8 2.06503 0.00030 0.00023 0.00033 0.00056 2.06560 R9 2.05902 0.00001 0.00002 0.00024 0.00026 2.05928 R10 2.97945 -0.00141 -0.00120 -0.00425 -0.00549 2.97396 R11 2.96171 -0.00016 0.00075 -0.00501 -0.00431 2.95739 R12 2.07233 0.00015 0.00010 0.00020 0.00030 2.07263 R13 2.89388 -0.00001 -0.00008 0.00025 0.00017 2.89405 R14 2.92692 -0.00029 -0.00076 0.00153 0.00077 2.92769 R15 2.92035 0.00104 0.00028 0.00024 0.00050 2.92085 R16 2.05930 -0.00029 -0.00058 0.00110 0.00052 2.05982 R17 2.07236 -0.00009 0.00008 -0.00025 -0.00017 2.07218 R18 2.83036 0.00059 0.00103 -0.00010 0.00097 2.83134 R19 2.05640 0.00014 -0.00024 0.00106 0.00082 2.05722 R20 2.95884 -0.00058 0.00037 -0.00407 -0.00365 2.95519 R21 2.06479 0.00011 -0.00035 0.00175 0.00140 2.06619 R22 2.06408 -0.00028 0.00009 -0.00079 -0.00070 2.06338 R23 2.94155 -0.00073 0.00152 -0.00680 -0.00528 2.93628 R24 2.31595 0.00058 -0.00103 0.00369 0.00266 2.31861 R25 2.97156 -0.00096 0.00194 -0.01006 -0.00817 2.96339 R26 3.03604 -0.00174 -0.00301 0.00214 -0.00091 3.03513 R27 2.06643 0.00060 -0.00024 0.00243 0.00218 2.06861 R28 2.90799 -0.00130 -0.00180 -0.00007 -0.00183 2.90616 R29 3.58935 0.00021 -0.00057 -0.00085 -0.00147 3.58788 R30 3.55438 -0.00177 0.00044 -0.00955 -0.00914 3.54524 R31 2.91636 -0.00077 -0.00131 0.00049 -0.00075 2.91561 R32 2.06647 0.00052 0.00027 0.00087 0.00114 2.06761 R33 2.06529 -0.00002 0.00010 -0.00005 0.00006 2.06534 R34 2.90476 -0.00077 0.00110 -0.00397 -0.00284 2.90193 R35 2.06286 0.00048 0.00016 0.00096 0.00113 2.06399 R36 2.06904 0.00015 0.00012 0.00022 0.00034 2.06938 R37 2.95226 -0.00146 -0.00064 -0.00116 -0.00180 2.95046 R38 2.06605 0.00067 0.00051 0.00013 0.00065 2.06669 R39 2.07328 -0.00018 0.00003 -0.00037 -0.00035 2.07293 R40 2.91091 -0.00037 0.00042 -0.00180 -0.00138 2.90953 R41 2.06832 -0.00003 -0.00038 0.00102 0.00064 2.06896 R42 2.05855 -0.00016 -0.00019 0.00062 0.00043 2.05898 R43 2.06791 0.00001 -0.00011 0.00041 0.00030 2.06821 R44 2.05619 -0.00046 -0.00011 -0.00023 -0.00034 2.05585 R45 2.07003 -0.00011 -0.00010 0.00004 -0.00006 2.06997 R46 2.06938 0.00011 0.00000 0.00028 0.00029 2.06967 R47 2.05994 0.00083 0.00053 0.00054 0.00107 2.06101 R48 2.06908 -0.00012 -0.00012 0.00008 -0.00005 2.06903 R49 2.06998 0.00026 0.00009 0.00045 0.00054 2.07053 R50 3.47086 -0.00027 -0.00113 0.00188 0.00076 3.47162 R51 2.87771 -0.00035 0.00059 -0.00155 -0.00090 2.87681 R52 2.06522 -0.00014 0.00025 -0.00079 -0.00054 2.06468 R53 2.06787 0.00007 0.00024 -0.00041 -0.00017 2.06770 R54 3.45428 -0.00033 -0.00037 -0.00165 -0.00198 3.45230 R55 2.06733 -0.00002 0.00023 -0.00062 -0.00039 2.06694 R56 2.06647 -0.00006 0.00021 -0.00057 -0.00036 2.06611 A1 1.86062 -0.00047 -0.00297 0.00122 -0.00165 1.85897 A2 2.21612 -0.00097 0.00269 -0.01198 -0.00925 2.20687 A3 2.14953 0.00145 0.00283 0.00432 0.00701 2.15654 A4 1.80840 0.00003 -0.00138 0.00017 -0.00127 1.80713 A5 1.96471 -0.00004 -0.00093 0.00461 0.00367 1.96838 A6 1.92051 -0.00003 0.00165 -0.00473 -0.00305 1.91746 A7 1.95062 0.00025 0.00014 0.00210 0.00220 1.95282 A8 1.95042 -0.00023 0.00109 -0.00413 -0.00299 1.94743 A9 1.87056 0.00000 -0.00049 0.00172 0.00122 1.87178 A10 1.81366 -0.00008 -0.00015 -0.00217 -0.00241 1.81125 A11 1.94712 0.00003 -0.00066 0.00224 0.00170 1.94882 A12 1.94281 0.00006 0.00257 -0.00490 -0.00239 1.94042 A13 1.92362 0.00006 -0.00220 0.00699 0.00480 1.92842 A14 1.94938 0.00005 0.00245 -0.00498 -0.00248 1.94690 A15 1.88756 -0.00012 -0.00194 0.00272 0.00076 1.88832 A16 1.79412 -0.00009 -0.00291 -0.00086 -0.00371 1.79041 A17 1.94965 -0.00037 0.00280 -0.00788 -0.00511 1.94454 A18 1.95800 -0.00019 -0.00195 0.00359 0.00161 1.95961 A19 1.98172 0.00052 0.00067 0.00096 0.00140 1.98311 A20 1.92484 -0.00044 0.00136 -0.00298 -0.00157 1.92327 A21 1.85800 0.00052 -0.00003 0.00684 0.00695 1.86495 A22 1.66288 0.00008 -0.00127 -0.00282 -0.00421 1.65867 A23 2.03704 0.00011 0.00064 0.00762 0.00827 2.04532 A24 1.97274 -0.00006 -0.00197 0.00198 0.00003 1.97278 A25 1.99575 -0.00002 0.00191 -0.00272 -0.00079 1.99496 A26 1.93525 -0.00049 -0.00024 -0.00614 -0.00628 1.92897 A27 1.85837 0.00029 0.00071 0.00104 0.00167 1.86005 A28 2.04265 0.00004 0.00357 -0.00561 -0.00268 2.03997 A29 1.91078 0.00018 0.00118 0.00037 0.00175 1.91253 A30 1.86233 -0.00041 -0.00230 0.00000 -0.00212 1.86020 A31 1.95227 0.00030 -0.00111 0.00480 0.00388 1.95615 A32 1.81463 -0.00006 -0.00026 0.00033 0.00028 1.81491 A33 1.86875 -0.00013 -0.00179 0.00029 -0.00158 1.86717 A34 2.21945 -0.00174 0.00015 -0.00798 -0.00783 2.21162 A35 2.05330 0.00125 0.00047 0.00608 0.00654 2.05984 A36 1.99843 0.00047 0.00004 0.00296 0.00298 2.00141 A37 1.92070 0.00030 0.00367 -0.00163 0.00173 1.92242 A38 1.93903 0.00002 -0.00005 -0.00306 -0.00303 1.93600 A39 1.93762 -0.00030 -0.00152 0.00175 0.00035 1.93797 A40 1.86908 0.00023 -0.00212 0.00718 0.00520 1.87429 A41 1.92557 -0.00042 0.00160 -0.00875 -0.00710 1.91847 A42 1.87013 0.00017 -0.00176 0.00471 0.00292 1.87305 A43 2.15662 0.00209 0.00422 -0.01309 -0.00919 2.14742 A44 2.06262 0.00007 -0.00147 0.00421 0.00217 2.06480 A45 2.05111 -0.00217 -0.00191 -0.00075 -0.00322 2.04789 A46 1.95566 0.00028 0.00243 -0.00471 -0.00205 1.95362 A47 1.98597 0.00037 0.00119 0.00199 0.00307 1.98904 A48 1.83773 0.00000 0.00314 -0.00766 -0.00458 1.83315 A49 1.97886 -0.00066 -0.00103 -0.00618 -0.00739 1.97147 A50 1.84589 0.00060 -0.00140 0.00922 0.00790 1.85379 A51 1.84402 -0.00057 -0.00479 0.00891 0.00424 1.84826 A52 1.93723 0.00031 -0.00090 -0.00294 -0.00404 1.93319 A53 1.95564 0.00042 0.00835 -0.01189 -0.00339 1.95225 A54 1.90443 -0.00045 -0.00404 0.00802 0.00411 1.90854 A55 1.87481 -0.00063 -0.00197 0.00768 0.00585 1.88065 A56 1.95451 -0.00050 -0.00368 0.00164 -0.00186 1.95264 A57 1.83527 0.00088 0.00245 -0.00277 -0.00056 1.83472 A58 1.98320 -0.00020 -0.00318 0.00031 -0.00292 1.98027 A59 1.85652 -0.00007 0.00174 0.00134 0.00308 1.85959 A60 1.90917 0.00058 -0.00090 0.00691 0.00603 1.91521 A61 1.89931 0.00065 0.00351 -0.00440 -0.00092 1.89839 A62 1.93497 -0.00072 -0.00037 -0.00310 -0.00338 1.93158 A63 1.87608 -0.00020 -0.00056 -0.00108 -0.00167 1.87440 A64 1.98240 -0.00045 -0.00155 -0.00148 -0.00316 1.97925 A65 1.89124 0.00010 0.00197 -0.00315 -0.00115 1.89008 A66 1.91255 0.00013 -0.00126 0.00472 0.00351 1.91606 A67 1.92235 0.00046 0.00207 -0.00218 -0.00007 1.92227 A68 1.87657 0.00008 0.00015 0.00249 0.00269 1.87926 A69 1.87598 -0.00031 -0.00146 -0.00025 -0.00172 1.87426 A70 2.02957 0.00000 0.00018 -0.00438 -0.00435 2.02522 A71 1.90117 0.00008 0.00125 0.00128 0.00254 1.90371 A72 1.92326 -0.00026 -0.00021 -0.00528 -0.00543 1.91783 A73 1.86148 0.00024 0.00048 0.00651 0.00703 1.86850 A74 1.89735 -0.00009 -0.00168 0.00185 0.00019 1.89755 A75 1.84090 0.00007 0.00001 0.00088 0.00087 1.84177 A76 1.95523 0.00016 0.00198 -0.00028 0.00158 1.95681 A77 1.82010 -0.00082 -0.00048 -0.00745 -0.00785 1.81225 A78 1.99010 0.00117 0.00335 -0.00127 0.00211 1.99221 A79 1.95528 0.00037 -0.00256 0.00300 0.00039 1.95567 A80 1.89045 -0.00094 -0.00093 -0.00068 -0.00151 1.88894 A81 1.85037 0.00011 -0.00170 0.00710 0.00541 1.85578 A82 1.95037 -0.00002 0.00067 -0.00130 -0.00063 1.94974 A83 1.96271 0.00018 0.00096 -0.00179 -0.00083 1.96188 A84 1.90785 0.00011 -0.00134 0.00425 0.00291 1.91076 A85 1.89150 0.00010 0.00063 -0.00001 0.00062 1.89212 A86 1.87230 -0.00007 -0.00069 0.00134 0.00065 1.87295 A87 1.87547 -0.00033 -0.00033 -0.00243 -0.00276 1.87271 A88 1.97995 0.00054 0.00029 0.00174 0.00203 1.98198 A89 1.91838 -0.00031 -0.00130 0.00152 0.00021 1.91860 A90 1.92885 0.00020 0.00096 -0.00072 0.00024 1.92909 A91 1.87746 -0.00022 0.00036 -0.00306 -0.00270 1.87477 A92 1.87883 -0.00024 -0.00033 0.00049 0.00016 1.87899 A93 1.87671 0.00000 0.00001 -0.00013 -0.00012 1.87659 A94 1.98568 -0.00053 -0.00133 0.00123 -0.00010 1.98558 A95 1.91625 -0.00014 -0.00074 0.00108 0.00035 1.91660 A96 1.92038 0.00065 0.00155 0.00032 0.00187 1.92225 A97 1.87558 0.00020 0.00002 -0.00094 -0.00092 1.87466 A98 1.88105 -0.00009 0.00004 -0.00121 -0.00118 1.87987 A99 1.88154 -0.00008 0.00054 -0.00064 -0.00011 1.88143 A100 1.73431 -0.00070 -0.00179 0.00070 -0.00170 1.73262 A101 1.88927 0.00003 -0.00071 0.00586 0.00491 1.89418 A102 1.92123 -0.00020 0.00113 -0.00746 -0.00628 1.91495 A103 1.86543 0.00021 0.00192 -0.00067 0.00135 1.86679 A104 1.93268 0.00005 -0.00131 0.00227 0.00105 1.93373 A105 1.94823 -0.00005 0.00073 -0.00215 -0.00140 1.94683 A106 1.90579 -0.00004 -0.00160 0.00187 0.00025 1.90604 A107 1.86281 0.00047 -0.00021 0.00316 0.00288 1.86570 A108 1.95294 0.00002 0.00023 -0.00161 -0.00129 1.95165 A109 1.94333 -0.00011 -0.00108 0.00317 0.00204 1.94537 A110 1.87485 -0.00025 0.00148 -0.00258 -0.00104 1.87380 A111 1.92506 -0.00007 0.00080 -0.00317 -0.00237 1.92268 A112 1.90342 -0.00005 -0.00108 0.00074 -0.00034 1.90308 A113 1.68010 -0.00046 -0.00004 -0.00864 -0.00910 1.67100 D1 0.51644 -0.00001 0.00603 -0.01106 -0.00493 0.51151 D2 2.62681 0.00029 0.00484 -0.00598 -0.00113 2.62568 D3 -1.57123 0.00025 0.00473 -0.00402 0.00073 -1.57051 D4 -2.27395 -0.00039 -0.00217 0.00656 0.00451 -2.26943 D5 -0.16358 -0.00009 -0.00336 0.01164 0.00832 -0.15526 D6 1.92157 -0.00013 -0.00346 0.01360 0.01017 1.93174 D7 -0.85183 -0.00033 -0.00822 0.00264 -0.00561 -0.85744 D8 -2.95779 -0.00040 -0.00994 0.00459 -0.00532 -2.96310 D9 1.16148 -0.00085 -0.00972 -0.00514 -0.01483 1.14665 D10 1.95525 -0.00055 -0.00038 -0.01820 -0.01871 1.93654 D11 -0.15071 -0.00062 -0.00210 -0.01624 -0.01842 -0.16913 D12 -2.31462 -0.00108 -0.00188 -0.02597 -0.02794 -2.34256 D13 0.11915 -0.00044 0.00216 -0.04466 -0.04243 0.07673 D14 3.08482 -0.00050 0.00723 -0.03647 -0.02928 3.05554 D15 -2.61767 -0.00042 -0.00633 -0.02301 -0.02911 -2.64678 D16 0.34800 -0.00048 -0.00125 -0.01481 -0.01596 0.33204 D17 0.06002 0.00010 -0.00211 0.01498 0.01282 0.07283 D18 -2.01222 0.00006 0.00090 0.00685 0.00770 -2.00452 D19 2.16067 0.00014 0.00207 0.00523 0.00722 2.16789 D20 -2.05983 -0.00001 -0.00022 0.00825 0.00803 -2.05180 D21 2.15112 -0.00005 0.00279 0.00011 0.00291 2.15403 D22 0.04082 0.00004 0.00396 -0.00151 0.00244 0.04326 D23 2.12711 -0.00003 -0.00044 0.00746 0.00702 2.13413 D24 0.05488 -0.00007 0.00257 -0.00068 0.00190 0.05678 D25 -2.05542 0.00002 0.00374 -0.00230 0.00142 -2.05400 D26 -0.58820 -0.00043 -0.00234 -0.01522 -0.01760 -0.60580 D27 1.54273 -0.00005 -0.00189 -0.01868 -0.02081 1.52192 D28 -2.65573 0.00023 -0.00134 -0.01292 -0.01435 -2.67008 D29 1.50009 -0.00040 -0.00428 -0.01035 -0.01460 1.48549 D30 -2.65217 -0.00002 -0.00383 -0.01381 -0.01780 -2.66997 D31 -0.56745 0.00026 -0.00328 -0.00805 -0.01134 -0.57879 D32 -2.68441 -0.00048 -0.00661 -0.00549 -0.01204 -2.69645 D33 -0.55348 -0.00010 -0.00616 -0.00895 -0.01524 -0.56872 D34 1.53124 0.00018 -0.00561 -0.00318 -0.00879 1.52245 D35 0.86404 0.00056 0.00634 0.00765 0.01400 0.87803 D36 3.00208 0.00074 0.00708 0.01378 0.02084 3.02292 D37 -1.17995 0.00073 0.00920 0.00863 0.01779 -1.16216 D38 -1.24505 0.00079 0.00447 0.01724 0.02182 -1.22323 D39 0.89300 0.00096 0.00522 0.02337 0.02866 0.92165 D40 2.99415 0.00096 0.00733 0.01822 0.02561 3.01976 D41 2.95470 0.00009 0.00309 0.00995 0.01309 2.96779 D42 -1.19044 0.00026 0.00384 0.01608 0.01993 -1.17051 D43 0.91072 0.00026 0.00595 0.01093 0.01688 0.92759 D44 -0.78813 0.00065 0.00495 0.03772 0.04258 -0.74555 D45 -3.03257 0.00002 0.00229 0.03540 0.03776 -2.99481 D46 1.23394 0.00031 0.00503 0.03488 0.03988 1.27382 D47 1.23101 0.00063 0.00358 0.03193 0.03535 1.26636 D48 -1.01343 0.00000 0.00092 0.02961 0.03053 -0.98290 D49 -3.03011 0.00029 0.00366 0.02909 0.03265 -2.99746 D50 -2.93098 0.00076 0.00567 0.03352 0.03910 -2.89189 D51 1.10777 0.00013 0.00301 0.03121 0.03428 1.14204 D52 -0.90891 0.00042 0.00576 0.03068 0.03639 -0.87252 D53 0.97881 0.00014 -0.00445 0.02499 0.02047 0.99927 D54 3.08139 0.00000 -0.00472 0.02332 0.01853 3.09992 D55 -1.13311 -0.00007 -0.00493 0.02367 0.01867 -1.11444 D56 -0.93969 -0.00003 -0.00456 0.02550 0.02101 -0.91867 D57 1.16290 -0.00017 -0.00483 0.02384 0.01908 1.18198 D58 -3.05160 -0.00024 -0.00504 0.02418 0.01921 -3.03239 D59 -3.08311 0.00040 -0.00602 0.03430 0.02829 -3.05482 D60 -0.98052 0.00025 -0.00629 0.03264 0.02635 -0.95417 D61 1.08816 0.00018 -0.00650 0.03298 0.02649 1.11465 D62 -0.80554 0.00021 0.00011 -0.00074 -0.00059 -0.80613 D63 1.29696 0.00000 -0.00129 -0.00032 -0.00159 1.29537 D64 -2.91809 0.00022 -0.00015 -0.00026 -0.00037 -2.91846 D65 1.03774 0.00001 -0.00255 -0.00647 -0.00905 1.02869 D66 3.14024 -0.00019 -0.00395 -0.00606 -0.01005 3.13019 D67 -1.07482 0.00003 -0.00281 -0.00599 -0.00883 -1.08365 D68 -3.06449 -0.00012 0.00016 -0.01300 -0.01283 -3.07733 D69 -0.96200 -0.00033 -0.00125 -0.01259 -0.01383 -0.97583 D70 1.10614 -0.00011 -0.00010 -0.01252 -0.01262 1.09352 D71 -2.21462 -0.00041 0.00118 -0.04958 -0.04829 -2.26291 D72 1.10296 -0.00015 -0.00463 0.01584 0.01126 1.11422 D73 0.00980 0.00017 0.00505 -0.04951 -0.04449 -0.03469 D74 -2.95581 0.00043 -0.00075 0.01590 0.01506 -2.94075 D75 2.02037 0.00012 0.00230 -0.04676 -0.04438 1.97599 D76 -0.94523 0.00038 -0.00351 0.01865 0.01516 -0.93007 D77 2.05587 -0.00046 -0.00490 0.00905 0.00401 2.05988 D78 -2.16029 0.00003 -0.00522 0.01502 0.00966 -2.15062 D79 -0.08102 0.00006 -0.00844 0.02008 0.01157 -0.06945 D80 -0.91450 -0.00048 -0.00987 0.00076 -0.00912 -0.92362 D81 1.15252 0.00001 -0.01019 0.00673 -0.00346 1.14906 D82 -3.05140 0.00004 -0.01341 0.01179 -0.00155 -3.05295 D83 -3.05204 0.00090 0.00807 -0.00550 0.00270 -3.04934 D84 -0.77831 0.00055 0.00995 -0.01680 -0.00688 -0.78519 D85 1.23284 0.00006 0.00672 -0.00976 -0.00304 1.22980 D86 1.12157 0.00056 0.00731 -0.00523 0.00219 1.12376 D87 -2.88788 0.00021 0.00920 -0.01653 -0.00739 -2.89527 D88 -0.87673 -0.00029 0.00596 -0.00949 -0.00355 -0.88028 D89 -0.90804 0.00044 0.00976 -0.01028 -0.00046 -0.90850 D90 1.36569 0.00010 0.01165 -0.02159 -0.01004 1.35564 D91 -2.90635 -0.00040 0.00841 -0.01454 -0.00620 -2.91255 D92 2.30524 -0.00034 -0.00550 -0.02926 -0.03495 2.27028 D93 -1.85969 -0.00033 -0.00782 -0.03047 -0.03855 -1.89824 D94 0.15033 -0.00013 -0.00851 -0.02713 -0.03584 0.11449 D95 -1.01127 -0.00040 0.00031 -0.09380 -0.09344 -1.10471 D96 1.10699 -0.00038 -0.00201 -0.09501 -0.09704 1.00995 D97 3.11701 -0.00018 -0.00270 -0.09167 -0.09433 3.02269 D98 1.53043 -0.00043 -0.00041 -0.03950 -0.03994 1.49049 D99 -0.56556 -0.00013 -0.00300 -0.03920 -0.04231 -0.60787 D100 -2.59071 -0.00117 -0.00836 -0.03383 -0.04219 -2.63290 D101 -0.74695 -0.00062 -0.00340 -0.03244 -0.03580 -0.78275 D102 -2.84294 -0.00031 -0.00598 -0.03214 -0.03817 -2.88111 D103 1.41509 -0.00136 -0.01135 -0.02677 -0.03805 1.37705 D104 -2.75945 0.00004 0.00371 -0.04563 -0.04189 -2.80134 D105 1.42774 0.00035 0.00113 -0.04533 -0.04425 1.38349 D106 -0.59741 -0.00070 -0.00423 -0.03996 -0.04413 -0.64154 D107 -0.39149 -0.00074 -0.00713 0.03462 0.02740 -0.36409 D108 -2.42996 -0.00005 -0.00613 0.04224 0.03602 -2.39394 D109 1.81847 0.00019 -0.00206 0.03227 0.03012 1.84860 D110 1.87064 -0.00061 -0.00350 0.02397 0.02046 1.89110 D111 -0.16782 0.00008 -0.00250 0.03159 0.02907 -0.13875 D112 -2.20258 0.00032 0.00157 0.02162 0.02318 -2.17940 D113 -2.39893 -0.00057 -0.00857 0.03735 0.02873 -2.37020 D114 1.84579 0.00011 -0.00757 0.04497 0.03735 1.88314 D115 -0.18896 0.00035 -0.00350 0.03499 0.03145 -0.15751 D116 1.06431 0.00046 0.00679 0.00276 0.00945 1.07377 D117 -1.02496 -0.00017 0.00316 0.00714 0.01026 -1.01470 D118 -3.04631 -0.00018 0.00334 0.00426 0.00754 -3.03877 D119 -3.07545 0.00076 0.01527 -0.00872 0.00658 -3.06887 D120 1.11847 0.00012 0.01164 -0.00434 0.00738 1.12585 D121 -0.90289 0.00011 0.01182 -0.00722 0.00467 -0.89822 D122 -1.06887 0.00118 0.01513 -0.00664 0.00837 -1.06050 D123 3.12504 0.00054 0.01150 -0.00226 0.00917 3.13422 D124 1.10369 0.00053 0.01168 -0.00513 0.00646 1.11014 D125 -2.15640 -0.00032 0.01030 -0.06703 -0.05678 -2.21317 D126 1.99477 -0.00054 0.00750 -0.06112 -0.05355 1.94122 D127 -0.08979 -0.00011 0.01145 -0.06535 -0.05397 -0.14376 D128 2.59705 0.00064 0.00003 0.04084 0.04099 2.63804 D129 -1.53434 0.00038 -0.00632 0.04391 0.03748 -1.49685 D130 0.49628 -0.00011 -0.00907 0.05225 0.04317 0.53946 D131 -0.38527 0.00033 -0.00420 0.02822 0.02403 -0.36123 D132 -2.52742 -0.00003 -0.00724 0.03431 0.02709 -2.50032 D133 1.71364 0.00022 -0.00591 0.03378 0.02787 1.74151 D134 1.67952 0.00056 -0.00163 0.02709 0.02546 1.70497 D135 -0.46263 0.00020 -0.00468 0.03319 0.02851 -0.43411 D136 -2.50475 0.00044 -0.00335 0.03266 0.02929 -2.47546 D137 -2.54386 0.00028 -0.00038 0.02125 0.02087 -2.52299 D138 1.59718 -0.00008 -0.00342 0.02734 0.02393 1.62111 D139 -0.44494 0.00017 -0.00209 0.02681 0.02471 -0.42024 D140 -0.58210 -0.00046 -0.00179 -0.02576 -0.02750 -0.60961 D141 1.52077 -0.00009 -0.00007 -0.01925 -0.01933 1.50144 D142 -2.75077 -0.00011 0.00054 -0.02039 -0.01985 -2.77062 D143 1.54282 -0.00030 0.00120 -0.03249 -0.03126 1.51156 D144 -2.63750 0.00007 0.00293 -0.02598 -0.02308 -2.66058 D145 -0.62585 0.00005 0.00353 -0.02711 -0.02360 -0.64946 D146 -2.70124 -0.00038 0.00067 -0.03254 -0.03182 -2.73306 D147 -0.59837 -0.00001 0.00239 -0.02602 -0.02364 -0.62201 D148 1.41328 -0.00003 0.00299 -0.02716 -0.02417 1.38911 D149 -1.25606 0.00062 0.00455 -0.00012 0.00441 -1.25165 D150 0.86216 0.00049 0.00525 -0.00351 0.00162 0.86377 D151 2.92093 -0.00037 0.00176 0.00163 0.00331 2.92425 D152 2.90313 0.00034 0.00245 -0.00389 -0.00139 2.90174 D153 -1.26184 0.00022 0.00315 -0.00728 -0.00418 -1.26602 D154 0.79694 -0.00065 -0.00035 -0.00214 -0.00248 0.79445 D155 0.92585 0.00019 0.00299 -0.00901 -0.00600 0.91985 D156 3.04407 0.00007 0.00369 -0.01240 -0.00879 3.03528 D157 -1.18034 -0.00080 0.00020 -0.00727 -0.00710 -1.18743 D158 -1.01218 0.00023 0.00304 0.02858 0.03155 -0.98062 D159 1.11970 0.00048 0.00507 0.02630 0.03130 1.15100 D160 -3.08200 0.00025 0.00436 0.02497 0.02926 -3.05274 D161 3.08142 -0.00010 -0.00128 0.03040 0.02913 3.11056 D162 -1.06988 0.00015 0.00074 0.02812 0.02888 -1.04101 D163 1.01160 -0.00007 0.00003 0.02679 0.02684 1.03844 D164 0.97999 -0.00010 0.00313 0.02330 0.02649 1.00647 D165 3.11187 0.00015 0.00515 0.02102 0.02623 3.13810 D166 -1.08983 -0.00007 0.00444 0.01969 0.02419 -1.06564 D167 -0.46166 0.00024 -0.01028 0.05769 0.04735 -0.41430 D168 1.65297 0.00020 -0.01165 0.05962 0.04789 1.70085 D169 -2.56250 0.00017 -0.01184 0.05742 0.04556 -2.51694 D170 0.86095 -0.00006 0.00534 -0.02547 -0.02022 0.84074 D171 2.90720 -0.00007 0.00712 -0.02754 -0.02043 2.88677 D172 -1.24082 -0.00021 0.00512 -0.02544 -0.02033 -1.26115 D173 -1.24657 0.00013 0.00520 -0.02141 -0.01625 -1.26282 D174 0.79968 0.00012 0.00698 -0.02347 -0.01647 0.78321 D175 2.93484 -0.00001 0.00498 -0.02137 -0.01636 2.91848 D176 2.90932 0.00019 0.00766 -0.02391 -0.01634 2.89299 D177 -1.32761 0.00017 0.00945 -0.02598 -0.01655 -1.34417 D178 0.80755 0.00004 0.00744 -0.02388 -0.01645 0.79110 D179 -0.84640 0.00020 0.00357 -0.01939 -0.01568 -0.86208 D180 -2.94362 0.00006 0.00262 -0.01784 -0.01515 -2.95877 D181 1.26705 0.00032 0.00259 -0.01543 -0.01280 1.25425 Item Value Threshold Converged? Maximum Force 0.002165 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.223676 0.001800 NO RMS Displacement 0.060026 0.001200 NO Predicted change in Energy=-5.491868D-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 -2.520823 -1.253455 0.013299 2 6 0 -2.713530 -1.239747 -1.493081 3 6 0 -3.600395 0.019637 -1.736271 4 6 0 -3.729922 0.657259 -0.329166 5 6 0 -3.762950 -0.600888 0.615646 6 6 0 -2.543016 1.633227 -0.032658 7 6 0 -1.355890 -1.373005 0.666167 8 6 0 0.011475 -1.426736 0.056034 9 6 0 -1.130466 1.161843 -0.446816 10 6 0 0.868121 -0.213782 0.546372 11 6 0 2.262475 -0.154256 -0.168719 12 6 0 2.155503 0.588533 -1.511058 13 6 0 1.702205 2.056214 -1.366530 14 6 0 0.979453 2.343785 -0.042481 15 6 0 0.088346 1.190027 0.516526 16 6 0 -0.262468 1.576964 1.964888 17 6 0 -3.723660 -0.268121 2.110006 18 6 0 -5.054511 -1.423388 0.379884 19 8 0 -0.901964 0.986932 -1.639550 20 16 0 2.951307 -1.888312 -0.519895 21 6 0 4.603668 -1.714761 0.264017 22 6 0 4.966235 -0.236830 0.306294 23 16 0 3.514405 0.647110 0.975868 24 1 0 -1.771755 -1.184841 -2.038417 25 1 0 -3.220502 -2.157341 -1.811912 26 1 0 -4.585289 -0.249733 -2.126423 27 1 0 -3.129448 0.702234 -2.443213 28 1 0 -4.653989 1.237728 -0.219183 29 1 0 -2.580575 1.947783 1.010302 30 1 0 -2.713506 2.527900 -0.643330 31 1 0 -1.366213 -1.284165 1.751121 32 1 0 0.536171 -2.338763 0.353331 33 1 0 -0.045526 -1.425316 -1.034373 34 1 0 1.074279 -0.419892 1.601504 35 1 0 1.414490 0.048359 -2.107915 36 1 0 3.108791 0.529696 -2.042360 37 1 0 1.052321 2.298969 -2.210127 38 1 0 2.571595 2.719764 -1.421662 39 1 0 1.721395 2.577352 0.726306 40 1 0 0.364850 3.246984 -0.141436 41 1 0 -0.770666 2.545492 2.013606 42 1 0 -0.891808 0.833217 2.452658 43 1 0 0.656727 1.661539 2.552886 44 1 0 -2.899700 0.385410 2.388444 45 1 0 -4.652610 0.231270 2.405837 46 1 0 -3.637414 -1.183460 2.705175 47 1 0 -5.168021 -1.779313 -0.644776 48 1 0 -5.060028 -2.301283 1.034135 49 1 0 -5.935897 -0.819384 0.622456 50 1 0 4.580023 -2.137316 1.271304 51 1 0 5.309025 -2.284163 -0.348752 52 1 0 5.805630 -0.043244 0.980304 53 1 0 5.212871 0.143177 -0.688774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5024560 0.1483049 0.1400345 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 2532.2144146920 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 = 2532.1335979176 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999949 -0.010061 0.000569 0.000240 Ang= -1.16 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= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2956 2014. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2956 2014. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -1651.87750097 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000406154 0.000369086 -0.000762947 2 6 -0.000162357 -0.001168458 0.001508713 3 6 -0.000204700 -0.000215856 -0.000611721 4 6 -0.000583204 -0.000643777 -0.000383837 5 6 0.000175923 -0.000205490 -0.001173886 6 6 0.000226530 -0.001151322 0.002490053 7 6 -0.000603819 0.000186062 -0.000123494 8 6 0.000122728 -0.000077102 -0.001370989 9 6 -0.002779680 0.000883611 -0.007811720 10 6 0.000810414 0.000622097 -0.000160960 11 6 0.000510331 0.000823257 -0.000266789 12 6 -0.001185755 0.000622383 0.000276292 13 6 0.000306554 0.000447196 -0.000894335 14 6 0.000198194 0.000480300 0.000443901 15 6 0.001287634 0.000227771 0.002000827 16 6 0.000022065 -0.000257811 0.000037831 17 6 0.000909644 0.000177685 0.000726759 18 6 0.000195553 0.000393493 0.000087535 19 8 -0.000119604 0.000501842 0.004525152 20 16 -0.000431236 -0.000311474 0.000962431 21 6 0.000792508 -0.000420060 -0.000558403 22 6 -0.000776064 -0.000009280 0.000299071 23 16 -0.000356020 -0.000784861 -0.000163033 24 1 -0.000642535 -0.000289928 0.000496797 25 1 0.000296577 -0.000509480 0.000126427 26 1 0.000017804 0.000126013 -0.000124499 27 1 -0.000321447 -0.000713408 0.000309271 28 1 0.000035988 -0.000368382 -0.000049126 29 1 0.000821705 -0.000406522 -0.000258037 30 1 -0.000164206 0.000025358 -0.000015224 31 1 0.000105113 0.000096223 0.000165801 32 1 -0.000165348 0.000055717 -0.000223360 33 1 -0.000049603 -0.000192860 0.000537924 34 1 -0.000292874 0.000427769 -0.000683012 35 1 0.000677753 -0.000366735 -0.000071726 36 1 0.000083789 -0.000149287 0.000380171 37 1 0.000161421 0.000727365 -0.000314759 38 1 0.000165013 0.000053043 -0.000231368 39 1 -0.000293501 -0.000116774 0.000029050 40 1 -0.000095313 -0.000209996 0.000240783 41 1 0.000323818 0.000365742 0.000064393 42 1 -0.000676373 -0.000533210 0.001149853 43 1 0.000220349 -0.000131059 0.000135078 44 1 0.000779530 0.001168045 -0.000561116 45 1 0.000243792 -0.000135487 -0.000115973 46 1 -0.000084300 0.000155467 0.000031271 47 1 0.000164513 -0.000065388 0.000108943 48 1 0.000014276 0.000087296 -0.000000193 49 1 0.000046356 -0.000063943 0.000000031 50 1 0.000055144 0.000011485 -0.000067566 51 1 0.000142956 0.000447075 -0.000008408 52 1 0.000302056 -0.000026971 -0.000108641 53 1 0.000178061 0.000043540 -0.000019237 ------------------------------------------------------------------- Cartesian Forces: Max 0.007811720 RMS 0.000922325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168348 RMS 0.000693039 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 5 6 7 DE= 2.36D-04 DEPred=-5.49D-04 R=-4.31D-01 Trust test=-4.31D-01 RLast= 3.69D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00234 0.00251 0.00285 0.00329 Eigenvalues --- 0.00390 0.00444 0.00694 0.00751 0.00944 Eigenvalues --- 0.01010 0.01214 0.01459 0.01643 0.01931 Eigenvalues --- 0.02219 0.02380 0.02678 0.02827 0.03336 Eigenvalues --- 0.03440 0.03532 0.03675 0.03860 0.04086 Eigenvalues --- 0.04233 0.04376 0.04464 0.04600 0.04672 Eigenvalues --- 0.04763 0.04844 0.04902 0.04965 0.05019 Eigenvalues --- 0.05169 0.05198 0.05212 0.05339 0.05442 Eigenvalues --- 0.05508 0.05569 0.05580 0.05596 0.05618 Eigenvalues --- 0.05704 0.05824 0.05895 0.06252 0.06364 Eigenvalues --- 0.06828 0.06869 0.07348 0.07578 0.07776 Eigenvalues --- 0.07934 0.08099 0.08375 0.08451 0.08628 Eigenvalues --- 0.08847 0.08957 0.09068 0.09433 0.09862 Eigenvalues --- 0.09938 0.10148 0.10300 0.10602 0.10929 Eigenvalues --- 0.11080 0.11386 0.11578 0.11971 0.12339 Eigenvalues --- 0.12525 0.14156 0.15539 0.15692 0.15914 Eigenvalues --- 0.15989 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16048 0.16123 0.16883 0.18014 Eigenvalues --- 0.19021 0.19921 0.20046 0.20268 0.20803 Eigenvalues --- 0.20855 0.21389 0.22536 0.23919 0.23985 Eigenvalues --- 0.24287 0.24886 0.25255 0.25354 0.25522 Eigenvalues --- 0.25824 0.26467 0.26753 0.27044 0.27618 Eigenvalues --- 0.27778 0.27927 0.28081 0.28675 0.28790 Eigenvalues --- 0.28886 0.29432 0.29814 0.30289 0.30514 Eigenvalues --- 0.32159 0.33400 0.33700 0.33738 0.33767 Eigenvalues --- 0.33860 0.33927 0.33964 0.33983 0.33997 Eigenvalues --- 0.34024 0.34037 0.34045 0.34072 0.34078 Eigenvalues --- 0.34084 0.34107 0.34144 0.34204 0.34210 Eigenvalues --- 0.34255 0.34326 0.34338 0.34355 0.34481 Eigenvalues --- 0.34575 0.34977 0.35091 0.35147 0.35529 Eigenvalues --- 0.35866 0.54121 0.86932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.04295154D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.37402 0.50013 0.12585 Iteration 1 RMS(Cart)= 0.04293008 RMS(Int)= 0.00040920 Iteration 2 RMS(Cart)= 0.00098115 RMS(Int)= 0.00004868 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86996 0.00103 0.00113 -0.00137 -0.00027 2.86969 R2 2.88550 -0.00145 -0.00057 -0.00160 -0.00212 2.88338 R3 2.53364 0.00101 -0.00124 0.00155 0.00029 2.53393 R4 2.94683 0.00046 0.00144 -0.00143 0.00000 2.94683 R5 2.05915 -0.00083 -0.00107 0.00037 -0.00070 2.05845 R6 2.07065 0.00046 0.00061 -0.00011 0.00050 2.07115 R7 2.92955 0.00020 0.00238 -0.00252 -0.00011 2.92945 R8 2.06560 -0.00016 -0.00026 0.00038 0.00012 2.06571 R9 2.05928 -0.00028 -0.00016 -0.00011 -0.00026 2.05902 R10 2.97396 -0.00005 0.00297 -0.00353 -0.00057 2.97339 R11 2.95739 -0.00009 0.00299 -0.00228 0.00073 2.95812 R12 2.07263 0.00011 -0.00015 0.00039 0.00024 2.07287 R13 2.89405 0.00001 -0.00014 -0.00001 -0.00014 2.89391 R14 2.92769 -0.00025 -0.00078 0.00054 -0.00024 2.92744 R15 2.92085 -0.00015 -0.00020 0.00116 0.00092 2.92177 R16 2.05982 -0.00087 -0.00055 -0.00016 -0.00071 2.05911 R17 2.07218 0.00004 0.00014 0.00001 0.00015 2.07233 R18 2.83134 0.00045 -0.00021 0.00001 -0.00016 2.83118 R19 2.05722 0.00006 -0.00060 0.00086 0.00026 2.05748 R20 2.95519 0.00032 0.00243 -0.00522 -0.00283 2.95236 R21 2.06619 -0.00023 -0.00101 0.00113 0.00012 2.06631 R22 2.06338 -0.00006 0.00047 -0.00072 -0.00025 2.06314 R23 2.93628 0.00131 0.00390 -0.00336 0.00057 2.93684 R24 2.31861 -0.00163 -0.00207 0.00139 -0.00068 2.31793 R25 2.96339 0.00008 0.00587 -0.00757 -0.00170 2.96169 R26 3.03513 -0.00063 -0.00061 -0.00211 -0.00274 3.03238 R27 2.06861 0.00013 -0.00146 0.00193 0.00046 2.06908 R28 2.90616 -0.00042 0.00044 -0.00197 -0.00153 2.90463 R29 3.58788 0.00046 0.00070 -0.00088 -0.00011 3.58777 R30 3.54524 -0.00077 0.00589 -0.00913 -0.00320 3.54204 R31 2.91561 0.00043 -0.00004 0.00030 0.00026 2.91587 R32 2.06761 0.00029 -0.00061 0.00129 0.00069 2.06830 R33 2.06534 -0.00008 0.00000 -0.00010 -0.00009 2.06525 R34 2.90193 0.00037 0.00221 -0.00183 0.00038 2.90231 R35 2.06399 -0.00061 -0.00064 0.00057 -0.00007 2.06392 R36 2.06938 0.00027 -0.00017 0.00049 0.00032 2.06971 R37 2.95046 0.00030 0.00088 -0.00186 -0.00098 2.94948 R38 2.06669 -0.00013 -0.00020 0.00036 0.00016 2.06685 R39 2.07293 -0.00002 0.00023 -0.00032 -0.00010 2.07284 R40 2.90953 -0.00003 0.00103 -0.00123 -0.00020 2.90933 R41 2.06896 -0.00033 -0.00055 0.00030 -0.00025 2.06871 R42 2.05898 0.00136 -0.00034 0.00188 0.00154 2.06051 R43 2.06821 -0.00007 -0.00023 0.00013 -0.00010 2.06811 R44 2.05585 0.00136 0.00017 0.00120 0.00137 2.05722 R45 2.06997 -0.00018 0.00000 -0.00025 -0.00025 2.06972 R46 2.06967 0.00006 -0.00018 0.00029 0.00011 2.06978 R47 2.06101 0.00015 -0.00046 0.00103 0.00056 2.06158 R48 2.06903 0.00002 -0.00002 -0.00009 -0.00011 2.06893 R49 2.07053 -0.00003 -0.00030 0.00050 0.00020 2.07073 R50 3.47162 0.00050 -0.00092 0.00158 0.00064 3.47226 R51 2.87681 0.00000 0.00080 -0.00037 0.00036 2.87716 R52 2.06468 -0.00004 0.00044 -0.00051 -0.00007 2.06461 R53 2.06770 0.00008 0.00020 -0.00002 0.00018 2.06788 R54 3.45230 0.00005 0.00110 -0.00159 -0.00053 3.45177 R55 2.06694 0.00005 0.00033 -0.00027 0.00006 2.06700 R56 2.06611 0.00006 0.00031 -0.00025 0.00005 2.06617 A1 1.85897 -0.00053 -0.00013 0.00068 0.00058 1.85955 A2 2.20687 0.00317 0.00684 -0.00224 0.00455 2.21142 A3 2.15654 -0.00244 -0.00328 -0.00132 -0.00446 2.15208 A4 1.80713 0.00003 0.00025 -0.00036 -0.00012 1.80701 A5 1.96838 -0.00009 -0.00266 0.00258 -0.00008 1.96830 A6 1.91746 0.00030 0.00255 -0.00166 0.00090 1.91836 A7 1.95282 -0.00033 -0.00132 0.00202 0.00070 1.95352 A8 1.94743 0.00024 0.00229 -0.00278 -0.00047 1.94697 A9 1.87178 -0.00014 -0.00096 0.00008 -0.00088 1.87090 A10 1.81125 -0.00024 0.00145 0.00012 0.00163 1.81288 A11 1.94882 0.00035 -0.00132 -0.00033 -0.00167 1.94715 A12 1.94042 -0.00006 0.00250 0.00003 0.00253 1.94295 A13 1.92842 -0.00019 -0.00386 0.00164 -0.00224 1.92618 A14 1.94690 0.00043 0.00251 -0.00017 0.00233 1.94924 A15 1.88832 -0.00027 -0.00123 -0.00120 -0.00243 1.88589 A16 1.79041 -0.00016 0.00118 0.00029 0.00146 1.79187 A17 1.94454 0.00249 0.00429 0.00304 0.00739 1.95193 A18 1.95961 -0.00096 -0.00177 -0.00298 -0.00477 1.95484 A19 1.98311 -0.00245 -0.00061 -0.00008 -0.00072 1.98239 A20 1.92327 0.00115 0.00151 -0.00253 -0.00099 1.92229 A21 1.86495 -0.00012 -0.00436 0.00198 -0.00241 1.86254 A22 1.65867 0.00060 0.00214 0.00055 0.00272 1.66139 A23 2.04532 -0.00101 -0.00493 -0.00039 -0.00530 2.04002 A24 1.97278 -0.00031 -0.00079 0.00064 -0.00017 1.97261 A25 1.99496 0.00005 0.00124 -0.00121 0.00001 1.99498 A26 1.92897 -0.00027 0.00384 -0.00391 -0.00007 1.92890 A27 1.86005 0.00085 -0.00077 0.00347 0.00274 1.86278 A28 2.03997 0.00253 0.00307 0.00677 0.00991 2.04988 A29 1.91253 -0.00086 -0.00063 -0.00176 -0.00239 1.91014 A30 1.86020 -0.00020 0.00043 -0.00194 -0.00158 1.85863 A31 1.95615 -0.00189 -0.00286 -0.00238 -0.00529 1.95086 A32 1.81491 0.00021 -0.00028 0.00179 0.00152 1.81643 A33 1.86717 0.00021 0.00029 -0.00315 -0.00285 1.86432 A34 2.21162 0.00300 0.00496 -0.00187 0.00313 2.21474 A35 2.05984 -0.00122 -0.00391 0.00254 -0.00140 2.05844 A36 2.00141 -0.00174 -0.00185 -0.00126 -0.00312 1.99829 A37 1.92242 -0.00110 0.00036 -0.00889 -0.00856 1.91387 A38 1.93600 0.00036 0.00188 -0.00124 0.00059 1.93659 A39 1.93797 0.00004 -0.00081 0.00322 0.00248 1.94045 A40 1.87429 -0.00065 -0.00409 0.00330 -0.00077 1.87351 A41 1.91847 0.00157 0.00507 -0.00011 0.00494 1.92341 A42 1.87305 -0.00020 -0.00252 0.00406 0.00153 1.87458 A43 2.14742 -0.00115 0.00740 -0.00408 0.00327 2.15069 A44 2.06480 0.00074 -0.00194 0.00706 0.00510 2.06990 A45 2.04789 0.00088 0.00127 -0.00020 0.00100 2.04889 A46 1.95362 0.00052 0.00223 0.00265 0.00494 1.95855 A47 1.98904 -0.00041 -0.00145 -0.00022 -0.00174 1.98730 A48 1.83315 0.00012 0.00410 -0.00558 -0.00151 1.83164 A49 1.97147 0.00034 0.00422 -0.00162 0.00263 1.97410 A50 1.85379 -0.00034 -0.00549 0.00488 -0.00062 1.85316 A51 1.84826 -0.00030 -0.00453 -0.00019 -0.00470 1.84356 A52 1.93319 0.00070 0.00218 -0.00070 0.00157 1.93476 A53 1.95225 -0.00029 0.00539 -0.00362 0.00168 1.95393 A54 1.90854 -0.00012 -0.00415 0.00309 -0.00111 1.90743 A55 1.88065 0.00009 -0.00443 0.00619 0.00171 1.88236 A56 1.95264 -0.00081 -0.00027 -0.00400 -0.00432 1.94832 A57 1.83472 0.00039 0.00131 -0.00108 0.00040 1.83511 A58 1.98027 -0.00034 0.00058 -0.00141 -0.00078 1.97950 A59 1.85959 0.00044 -0.00125 0.00481 0.00355 1.86314 A60 1.91521 -0.00029 -0.00413 0.00253 -0.00161 1.91360 A61 1.89839 0.00023 0.00195 0.00099 0.00292 1.90131 A62 1.93158 0.00029 0.00197 -0.00358 -0.00162 1.92996 A63 1.87440 -0.00033 0.00083 -0.00317 -0.00231 1.87209 A64 1.97925 -0.00067 0.00137 -0.00241 -0.00098 1.97826 A65 1.89008 0.00026 0.00149 -0.00204 -0.00057 1.88952 A66 1.91606 0.00022 -0.00269 0.00451 0.00181 1.91787 A67 1.92227 0.00013 0.00086 -0.00151 -0.00066 1.92161 A68 1.87926 0.00034 -0.00162 0.00408 0.00244 1.88170 A69 1.87426 -0.00026 0.00051 -0.00262 -0.00211 1.87215 A70 2.02522 0.00123 0.00279 -0.00390 -0.00107 2.02415 A71 1.90371 -0.00037 -0.00110 0.00376 0.00265 1.90636 A72 1.91783 -0.00011 0.00331 -0.00515 -0.00185 1.91598 A73 1.86850 -0.00057 -0.00421 0.00571 0.00148 1.86999 A74 1.89755 -0.00047 -0.00078 -0.00046 -0.00123 1.89632 A75 1.84177 0.00019 -0.00054 0.00075 0.00022 1.84199 A76 1.95681 0.00058 -0.00022 0.00352 0.00330 1.96011 A77 1.81225 0.00123 0.00472 -0.00490 -0.00020 1.81205 A78 1.99221 -0.00123 -0.00001 -0.00136 -0.00135 1.99087 A79 1.95567 -0.00091 -0.00124 -0.00103 -0.00223 1.95344 A80 1.88894 0.00002 0.00058 -0.00354 -0.00295 1.88598 A81 1.85578 0.00028 -0.00405 0.00757 0.00351 1.85929 A82 1.94974 0.00024 0.00065 -0.00027 0.00039 1.95013 A83 1.96188 -0.00018 0.00089 -0.00118 -0.00029 1.96159 A84 1.91076 -0.00029 -0.00234 0.00193 -0.00042 1.91034 A85 1.89212 -0.00002 -0.00014 0.00038 0.00024 1.89236 A86 1.87295 0.00000 -0.00068 0.00076 0.00008 1.87303 A87 1.87271 0.00026 0.00160 -0.00159 0.00001 1.87272 A88 1.98198 -0.00024 -0.00116 0.00085 -0.00030 1.98168 A89 1.91860 -0.00025 -0.00064 -0.00015 -0.00079 1.91781 A90 1.92909 0.00027 0.00022 0.00068 0.00090 1.92999 A91 1.87477 0.00035 0.00183 -0.00117 0.00066 1.87543 A92 1.87899 -0.00018 -0.00023 -0.00067 -0.00090 1.87808 A93 1.87659 0.00006 0.00008 0.00039 0.00047 1.87706 A94 1.98558 0.00000 -0.00046 0.00005 -0.00041 1.98517 A95 1.91660 -0.00013 -0.00051 -0.00045 -0.00096 1.91564 A96 1.92225 0.00010 -0.00056 0.00224 0.00167 1.92392 A97 1.87466 0.00001 0.00058 -0.00095 -0.00037 1.87429 A98 1.87987 -0.00001 0.00075 -0.00096 -0.00021 1.87966 A99 1.88143 0.00003 0.00028 0.00000 0.00028 1.88171 A100 1.73262 -0.00034 0.00036 -0.00241 -0.00152 1.73109 A101 1.89418 -0.00008 -0.00335 0.00484 0.00169 1.89587 A102 1.91495 0.00001 0.00437 -0.00615 -0.00182 1.91312 A103 1.86679 0.00033 -0.00010 0.00295 0.00277 1.86956 A104 1.93373 -0.00016 -0.00117 -0.00046 -0.00169 1.93204 A105 1.94683 -0.00001 0.00116 -0.00075 0.00037 1.94720 A106 1.90604 -0.00007 -0.00078 -0.00044 -0.00120 1.90483 A107 1.86570 0.00029 -0.00189 0.00324 0.00144 1.86714 A108 1.95165 -0.00010 0.00090 -0.00108 -0.00025 1.95140 A109 1.94537 -0.00013 -0.00170 0.00096 -0.00071 1.94466 A110 1.87380 0.00003 0.00123 0.00011 0.00130 1.87510 A111 1.92268 0.00000 0.00180 -0.00230 -0.00051 1.92217 A112 1.90308 -0.00006 -0.00021 -0.00096 -0.00116 1.90192 A113 1.67100 -0.00016 0.00568 -0.01034 -0.00431 1.66669 D1 0.51151 0.00055 0.00545 -0.00317 0.00229 0.51379 D2 2.62568 0.00012 0.00260 0.00042 0.00301 2.62870 D3 -1.57051 0.00011 0.00140 0.00106 0.00247 -1.56804 D4 -2.26943 0.00069 -0.00367 0.00518 0.00153 -2.26791 D5 -0.15526 0.00027 -0.00652 0.00877 0.00225 -0.15300 D6 1.93174 0.00025 -0.00772 0.00942 0.00170 1.93344 D7 -0.85744 -0.00047 0.00030 0.00200 0.00226 -0.85517 D8 -2.96310 -0.00051 -0.00056 0.00324 0.00265 -2.96046 D9 1.14665 -0.00056 0.00548 -0.00194 0.00352 1.15017 D10 1.93654 0.00082 0.01156 -0.00631 0.00527 1.94181 D11 -0.16913 0.00078 0.01071 -0.00507 0.00566 -0.16347 D12 -2.34256 0.00073 0.01675 -0.01025 0.00653 -2.33603 D13 0.07673 0.00119 0.02740 -0.00873 0.01861 0.09533 D14 3.05554 0.00133 0.02116 -0.01339 0.00770 3.06325 D15 -2.64678 0.00071 0.01575 0.00063 0.01633 -2.63045 D16 0.33204 0.00086 0.00950 -0.00403 0.00543 0.33747 D17 0.07283 -0.00049 -0.00885 0.00256 -0.00629 0.06655 D18 -2.00452 -0.00030 -0.00447 0.00071 -0.00376 -2.00828 D19 2.16789 -0.00015 -0.00371 0.00245 -0.00126 2.16663 D20 -2.05180 -0.00024 -0.00512 -0.00138 -0.00649 -2.05829 D21 2.15403 -0.00005 -0.00073 -0.00323 -0.00396 2.15007 D22 0.04326 0.00010 0.00002 -0.00149 -0.00146 0.04179 D23 2.13413 0.00000 -0.00457 -0.00095 -0.00552 2.12861 D24 0.05678 0.00019 -0.00018 -0.00280 -0.00299 0.05379 D25 -2.05400 0.00034 0.00057 -0.00106 -0.00049 -2.05449 D26 -0.60580 0.00053 0.01010 -0.00158 0.00852 -0.59728 D27 1.52192 -0.00121 0.01228 0.00004 0.01233 1.53425 D28 -2.67008 -0.00029 0.00846 0.00264 0.01109 -2.65899 D29 1.48549 0.00071 0.00746 -0.00109 0.00637 1.49186 D30 -2.66997 -0.00103 0.00964 0.00053 0.01018 -2.65979 D31 -0.57879 -0.00010 0.00582 0.00313 0.00894 -0.56985 D32 -2.69645 0.00052 0.00495 -0.00161 0.00334 -2.69311 D33 -0.56872 -0.00121 0.00713 0.00001 0.00715 -0.56158 D34 1.52245 -0.00029 0.00331 0.00261 0.00591 1.52836 D35 0.87803 0.00042 -0.00628 -0.00025 -0.00655 0.87148 D36 3.02292 -0.00038 -0.01027 -0.00086 -0.01112 3.01180 D37 -1.16216 0.00056 -0.00754 -0.00008 -0.00761 -1.16977 D38 -1.22323 -0.00123 -0.01191 -0.00406 -0.01604 -1.23927 D39 0.92165 -0.00203 -0.01590 -0.00467 -0.02061 0.90105 D40 3.01976 -0.00109 -0.01316 -0.00389 -0.01710 3.00266 D41 2.96779 -0.00025 -0.00698 -0.00474 -0.01176 2.95603 D42 -1.17051 -0.00105 -0.01097 -0.00535 -0.01633 -1.18684 D43 0.92759 -0.00011 -0.00824 -0.00457 -0.01282 0.91477 D44 -0.74555 -0.00144 -0.02472 0.00278 -0.02199 -0.76754 D45 -2.99481 -0.00015 -0.02274 0.00195 -0.02082 -3.01563 D46 1.27382 0.00014 -0.02299 0.00755 -0.01546 1.25836 D47 1.26636 -0.00154 -0.02073 0.00513 -0.01564 1.25072 D48 -0.98290 -0.00025 -0.01875 0.00430 -0.01447 -0.99737 D49 -2.99746 0.00004 -0.01900 0.00990 -0.00911 -3.00656 D50 -2.89189 -0.00171 -0.02226 0.00329 -0.01901 -2.91090 D51 1.14204 -0.00041 -0.02028 0.00245 -0.01785 1.12420 D52 -0.87252 -0.00012 -0.02053 0.00806 -0.01248 -0.88500 D53 0.99927 -0.00006 -0.01455 0.00187 -0.01266 0.98661 D54 3.09992 0.00006 -0.01345 0.00084 -0.01259 3.08734 D55 -1.11444 0.00014 -0.01361 0.00164 -0.01194 -1.12638 D56 -0.91867 -0.00020 -0.01494 0.00226 -0.01269 -0.93136 D57 1.18198 -0.00009 -0.01383 0.00123 -0.01261 1.16936 D58 -3.03239 0.00000 -0.01400 0.00204 -0.01197 -3.04436 D59 -3.05482 -0.00051 -0.02006 0.00549 -0.01458 -3.06941 D60 -0.95417 -0.00039 -0.01896 0.00446 -0.01451 -0.96868 D61 1.11465 -0.00031 -0.01912 0.00527 -0.01387 1.10078 D62 -0.80613 -0.00033 0.00041 0.00188 0.00229 -0.80384 D63 1.29537 -0.00041 0.00049 0.00036 0.00085 1.29622 D64 -2.91846 -0.00039 0.00018 0.00144 0.00162 -2.91685 D65 1.02869 0.00008 0.00467 0.00074 0.00542 1.03410 D66 3.13019 0.00000 0.00474 -0.00078 0.00397 3.13416 D67 -1.08365 0.00002 0.00443 0.00030 0.00474 -1.07891 D68 -3.07733 0.00054 0.00810 -0.00089 0.00720 -3.07013 D69 -0.97583 0.00046 0.00817 -0.00240 0.00576 -0.97007 D70 1.09352 0.00048 0.00786 -0.00132 0.00653 1.10005 D71 -2.26291 0.00230 0.03069 0.02088 0.05160 -2.21131 D72 1.11422 -0.00021 -0.00886 0.00693 -0.00200 1.11221 D73 -0.03469 0.00154 0.02982 0.02219 0.05205 0.01736 D74 -2.94075 -0.00097 -0.00972 0.00824 -0.00156 -2.94231 D75 1.97599 0.00103 0.02868 0.01840 0.04709 2.02308 D76 -0.93007 -0.00148 -0.01086 0.00444 -0.00651 -0.93658 D77 2.05988 0.00159 -0.00443 0.01473 0.01028 2.07016 D78 -2.15062 0.00031 -0.00809 0.01238 0.00427 -2.14635 D79 -0.06945 0.00033 -0.01055 0.01877 0.00821 -0.06124 D80 -0.92362 0.00142 0.00185 0.01894 0.02075 -0.90288 D81 1.14906 0.00015 -0.00182 0.01659 0.01474 1.16380 D82 -3.05295 0.00017 -0.00427 0.02299 0.01868 -3.03427 D83 -3.04934 -0.00055 0.00146 -0.00209 -0.00067 -3.05000 D84 -0.78519 0.00003 0.00820 -0.00215 0.00602 -0.77917 D85 1.22980 -0.00046 0.00453 -0.00595 -0.00145 1.22835 D86 1.12376 0.00006 0.00149 0.00259 0.00405 1.12781 D87 -2.89527 0.00063 0.00822 0.00253 0.01073 -2.88454 D88 -0.88028 0.00014 0.00455 -0.00128 0.00326 -0.87702 D89 -0.90850 -0.00018 0.00411 -0.00403 0.00003 -0.90847 D90 1.35564 0.00040 0.01084 -0.00409 0.00672 1.36236 D91 -2.91255 -0.00010 0.00717 -0.00790 -0.00075 -2.91330 D92 2.27028 -0.00063 0.01973 -0.00656 0.01320 2.28348 D93 -1.89824 -0.00066 0.02107 -0.00897 0.01215 -1.88609 D94 0.11449 -0.00016 0.01911 -0.00357 0.01558 0.13007 D95 -1.10471 0.00184 0.05861 0.00819 0.06671 -1.03800 D96 1.00995 0.00182 0.05996 0.00577 0.06566 1.07561 D97 3.02269 0.00231 0.05799 0.01118 0.06909 3.09178 D98 1.49049 0.00042 0.02484 -0.00143 0.02338 1.51386 D99 -0.60787 0.00002 0.02531 -0.00638 0.01899 -0.58888 D100 -2.63290 -0.00021 0.02314 -0.00483 0.01821 -2.61469 D101 -0.78275 0.00024 0.02108 -0.00207 0.01902 -0.76373 D102 -2.88111 -0.00016 0.02155 -0.00701 0.01463 -2.86648 D103 1.37705 -0.00040 0.01938 -0.00547 0.01385 1.39090 D104 -2.80134 0.00063 0.02767 -0.00396 0.02369 -2.77765 D105 1.38349 0.00023 0.02814 -0.00890 0.01931 1.40279 D106 -0.64154 -0.00001 0.02597 -0.00736 0.01853 -0.62301 D107 -0.36409 0.00041 -0.01994 -0.01181 -0.03181 -0.39589 D108 -2.39394 -0.00092 -0.02494 -0.00726 -0.03224 -2.42618 D109 1.84860 -0.00075 -0.01966 -0.01372 -0.03342 1.81518 D110 1.89110 0.00108 -0.01417 -0.00972 -0.02393 1.86717 D111 -0.13875 -0.00025 -0.01918 -0.00517 -0.02437 -0.16312 D112 -2.17940 -0.00008 -0.01390 -0.01163 -0.02555 -2.20494 D113 -2.37020 0.00066 -0.02134 -0.00481 -0.02618 -2.39637 D114 1.88314 -0.00067 -0.02634 -0.00026 -0.02661 1.85652 D115 -0.15751 -0.00050 -0.02106 -0.00672 -0.02779 -0.18530 D116 1.07377 0.00005 -0.00326 0.00476 0.00151 1.07527 D117 -1.01470 -0.00032 -0.00519 0.00115 -0.00404 -1.01874 D118 -3.03877 -0.00003 -0.00341 0.00098 -0.00243 -3.04120 D119 -3.06887 0.00019 0.00185 0.00390 0.00569 -3.06317 D120 1.12585 -0.00019 -0.00007 0.00029 0.00015 1.12600 D121 -0.89822 0.00010 0.00170 0.00012 0.00176 -0.89646 D122 -1.06050 0.00027 0.00068 0.00410 0.00484 -1.05566 D123 3.13422 -0.00011 -0.00125 0.00049 -0.00070 3.13351 D124 1.11014 0.00019 0.00053 0.00032 0.00091 1.11105 D125 -2.21317 -0.00017 0.03957 -0.05981 -0.02018 -2.23336 D126 1.94122 -0.00092 0.03645 -0.06082 -0.02436 1.91686 D127 -0.14376 -0.00023 0.03826 -0.05866 -0.02039 -0.16415 D128 2.63804 -0.00010 -0.02565 0.04349 0.01786 2.65590 D129 -1.49685 0.00016 -0.02593 0.04205 0.01615 -1.48070 D130 0.53946 0.00009 -0.03057 0.04677 0.01624 0.55570 D131 -0.36123 -0.00048 -0.01669 0.00172 -0.01497 -0.37621 D132 -2.50032 -0.00039 -0.01979 0.00673 -0.01306 -2.51339 D133 1.74151 -0.00034 -0.01976 0.00854 -0.01121 1.73030 D134 1.70497 0.00002 -0.01657 0.00755 -0.00902 1.69596 D135 -0.43411 0.00011 -0.01968 0.01256 -0.00711 -0.44122 D136 -2.47546 0.00015 -0.01964 0.01438 -0.00526 -2.48072 D137 -2.52299 -0.00007 -0.01321 0.00221 -0.01102 -2.53400 D138 1.62111 0.00002 -0.01632 0.00722 -0.00911 1.61200 D139 -0.42024 0.00006 -0.01628 0.00903 -0.00726 -0.42749 D140 -0.60961 0.00031 0.01652 -0.00743 0.00908 -0.60052 D141 1.50144 0.00013 0.01207 0.00027 0.01235 1.51379 D142 -2.77062 0.00009 0.01264 0.00043 0.01308 -2.75755 D143 1.51156 0.00027 0.02004 -0.01285 0.00719 1.51875 D144 -2.66058 0.00010 0.01559 -0.00515 0.01045 -2.65013 D145 -0.64946 0.00006 0.01616 -0.00498 0.01118 -0.63828 D146 -2.73306 0.00022 0.02018 -0.01447 0.00570 -2.72736 D147 -0.62201 0.00005 0.01574 -0.00677 0.00896 -0.61305 D148 1.38911 0.00001 0.01630 -0.00660 0.00970 1.39880 D149 -1.25165 -0.00091 -0.00098 0.00986 0.00891 -1.24274 D150 0.86377 0.00006 0.00104 0.01050 0.01156 0.87534 D151 2.92425 -0.00024 -0.00139 0.01032 0.00892 2.93317 D152 2.90174 -0.00082 0.00182 0.00321 0.00505 2.90679 D153 -1.26602 0.00015 0.00385 0.00385 0.00770 -1.25832 D154 0.79445 -0.00015 0.00142 0.00366 0.00506 0.79951 D155 0.91985 -0.00053 0.00492 -0.00032 0.00463 0.92448 D156 3.03528 0.00044 0.00695 0.00032 0.00729 3.04256 D157 -1.18743 0.00014 0.00452 0.00013 0.00464 -1.18279 D158 -0.98062 -0.00060 -0.01856 0.00059 -0.01796 -0.99858 D159 1.15100 -0.00059 -0.01761 0.00003 -0.01758 1.13342 D160 -3.05274 -0.00056 -0.01661 -0.00142 -0.01803 -3.07077 D161 3.11056 -0.00049 -0.01874 -0.00027 -0.01900 3.09156 D162 -1.04101 -0.00047 -0.01779 -0.00083 -0.01861 -1.05962 D163 1.03844 -0.00045 -0.01679 -0.00229 -0.01907 1.01937 D164 1.00647 0.00042 -0.01536 -0.00136 -0.01673 0.98974 D165 3.13810 0.00044 -0.01440 -0.00193 -0.01635 3.12175 D166 -1.06564 0.00046 -0.01341 -0.00338 -0.01680 -1.08244 D167 -0.41430 0.00029 -0.03366 0.05153 0.01788 -0.39642 D168 1.70085 0.00005 -0.03453 0.05024 0.01575 1.71661 D169 -2.51694 0.00016 -0.03315 0.04808 0.01492 -2.50202 D170 0.84074 -0.00015 0.01474 -0.02220 -0.00742 0.83332 D171 2.88677 0.00000 0.01558 -0.02069 -0.00511 2.88166 D172 -1.26115 -0.00025 0.01473 -0.02201 -0.00730 -1.26844 D173 -1.26282 -0.00002 0.01221 -0.01743 -0.00521 -1.26803 D174 0.78321 0.00013 0.01304 -0.01592 -0.00290 0.78031 D175 2.91848 -0.00012 0.01219 -0.01725 -0.00509 2.91339 D176 2.89299 0.00019 0.01322 -0.01602 -0.00275 2.89024 D177 -1.34417 0.00034 0.01406 -0.01452 -0.00044 -1.34461 D178 0.79110 0.00009 0.01321 -0.01584 -0.00263 0.78847 D179 -0.86208 -0.00001 0.01121 -0.01683 -0.00574 -0.86781 D180 -2.95877 -0.00006 0.01051 -0.01736 -0.00691 -2.96568 D181 1.25425 0.00000 0.00902 -0.01499 -0.00600 1.24825 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.184155 0.001800 NO RMS Displacement 0.043113 0.001200 NO Predicted change in Energy=-6.401614D-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 -2.523497 -1.257338 0.053367 2 6 0 -2.734596 -1.324618 -1.448956 3 6 0 -3.611049 -0.070660 -1.750835 4 6 0 -3.725592 0.641727 -0.378795 5 6 0 -3.751415 -0.562181 0.633963 6 6 0 -2.541283 1.636790 -0.138701 7 6 0 -1.354502 -1.351460 0.703443 8 6 0 0.010965 -1.429819 0.091933 9 6 0 -1.119015 1.153627 -0.505095 10 6 0 0.863160 -0.203154 0.550094 11 6 0 2.260211 -0.154286 -0.158543 12 6 0 2.165461 0.581479 -1.504738 13 6 0 1.721734 2.053096 -1.369357 14 6 0 0.976185 2.345894 -0.058932 15 6 0 0.076085 1.193830 0.487568 16 6 0 -0.313911 1.586600 1.924182 17 6 0 -3.681316 -0.148484 2.106748 18 6 0 -5.051627 -1.387008 0.463868 19 8 0 -0.869367 0.899907 -1.678911 20 16 0 2.947932 -1.892162 -0.492264 21 6 0 4.610233 -1.700508 0.266820 22 6 0 4.959523 -0.219076 0.304932 23 16 0 3.506316 0.654276 0.984567 24 1 0 -1.799339 -1.311191 -2.007218 25 1 0 -3.255382 -2.252544 -1.711565 26 1 0 -4.601801 -0.351761 -2.117339 27 1 0 -3.143298 0.568932 -2.498717 28 1 0 -4.650311 1.225744 -0.294877 29 1 0 -2.588618 2.017651 0.881105 30 1 0 -2.712540 2.491034 -0.804685 31 1 0 -1.358195 -1.209440 1.782905 32 1 0 0.535187 -2.331648 0.419831 33 1 0 -0.046199 -1.463302 -0.997819 34 1 0 1.065472 -0.380476 1.611437 35 1 0 1.428214 0.042231 -2.107731 36 1 0 3.122870 0.515487 -2.027623 37 1 0 1.088712 2.299737 -2.224524 38 1 0 2.596144 2.711256 -1.411622 39 1 0 1.702506 2.585987 0.722771 40 1 0 0.361052 3.246608 -0.175161 41 1 0 -0.812687 2.560534 1.956923 42 1 0 -0.965931 0.849545 2.393799 43 1 0 0.588236 1.661790 2.539144 44 1 0 -2.838968 0.501879 2.336096 45 1 0 -4.595079 0.386176 2.387359 46 1 0 -3.603798 -1.030699 2.751203 47 1 0 -5.180683 -1.802165 -0.536700 48 1 0 -5.053196 -2.224950 1.168498 49 1 0 -5.926626 -0.764328 0.681542 50 1 0 4.603877 -2.121803 1.274850 51 1 0 5.314291 -2.263951 -0.353074 52 1 0 5.803810 -0.017662 0.970540 53 1 0 5.194713 0.161533 -0.692703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034085 0.1485219 0.1403698 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 2533.4388643843 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 = 2533.3577024383 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.40D-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= 0.999911 0.013351 0.000314 -0.000054 Ang= 1.53 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 2824 367. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2952 737. Error on total polarization charges = 0.00833 SCF Done: E(RB3LYP) = -1651.87807074 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000090320 0.000867807 -0.000744590 2 6 -0.000074615 -0.000238886 0.000478790 3 6 0.000106644 0.000365549 -0.000352103 4 6 -0.000508137 -0.000119587 -0.000182307 5 6 -0.000137610 -0.000333479 -0.000193872 6 6 0.000275519 -0.000537386 0.000154528 7 6 -0.000532775 -0.000826014 0.000318818 8 6 0.000040172 0.000106577 -0.000212504 9 6 -0.000117796 -0.000457810 -0.000593289 10 6 0.000655614 0.000431146 -0.000134723 11 6 0.000389708 0.000550411 -0.000583254 12 6 -0.000229180 0.000175349 -0.000009559 13 6 0.000264861 0.000035110 -0.000117373 14 6 -0.000351364 0.000429422 0.000001114 15 6 0.000148089 0.000113686 0.000545570 16 6 0.000047687 0.000444393 -0.000374572 17 6 0.000148466 -0.000006714 0.000460138 18 6 0.000025465 0.000339183 0.000105382 19 8 -0.001824435 -0.000429999 0.002068679 20 16 -0.000550389 -0.000488232 0.000947940 21 6 0.000659303 -0.000094619 -0.000425540 22 6 -0.000484793 0.000130464 0.000048348 23 16 -0.000083144 -0.000329178 0.000062705 24 1 -0.000168606 0.000114906 0.000067143 25 1 0.000310221 -0.000286292 0.000038196 26 1 -0.000007985 0.000068334 -0.000144494 27 1 -0.000028000 -0.000262785 -0.000161632 28 1 0.000017902 -0.000052866 -0.000202563 29 1 0.000368784 -0.000274380 -0.000244020 30 1 0.000007296 -0.000114709 -0.000000720 31 1 0.000436670 -0.000395268 0.000420616 32 1 0.000028096 -0.000042179 -0.000205132 33 1 -0.000112278 -0.000223248 0.000293574 34 1 0.000001940 0.000270937 -0.000614891 35 1 0.000399242 0.000279106 -0.000092937 36 1 0.000196386 -0.000114468 0.000185731 37 1 0.000075871 0.000261075 -0.000185517 38 1 0.000032226 0.000033985 0.000041268 39 1 -0.000225768 -0.000098072 0.000111454 40 1 -0.000277339 0.000016245 0.000049487 41 1 0.000153519 0.000322791 0.000091561 42 1 0.000246337 0.000327730 -0.000667152 43 1 0.000081591 -0.000055637 -0.000155969 44 1 -0.000164946 -0.000271586 0.000355339 45 1 0.000055302 -0.000097442 0.000010070 46 1 -0.000054642 0.000042146 -0.000000988 47 1 0.000114696 0.000056773 -0.000058008 48 1 -0.000003239 0.000014789 0.000034536 49 1 0.000057578 0.000028700 -0.000006275 50 1 0.000044840 0.000000874 0.000021505 51 1 0.000042505 0.000332535 -0.000128538 52 1 0.000277199 -0.000062168 -0.000061342 53 1 0.000136993 0.000052977 -0.000058627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068679 RMS 0.000366394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002637176 RMS 0.000397974 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 6 7 8 DE= -5.70D-04 DEPred=-6.40D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.5676D-01 6.7596D-01 Trust test= 8.90D-01 RLast= 2.25D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00181 0.00230 0.00239 0.00287 0.00339 Eigenvalues --- 0.00387 0.00448 0.00715 0.00780 0.00950 Eigenvalues --- 0.01117 0.01242 0.01498 0.01718 0.01961 Eigenvalues --- 0.02217 0.02581 0.02728 0.02848 0.03411 Eigenvalues --- 0.03504 0.03525 0.03690 0.03868 0.04153 Eigenvalues --- 0.04199 0.04413 0.04449 0.04671 0.04677 Eigenvalues --- 0.04763 0.04822 0.04950 0.04999 0.05117 Eigenvalues --- 0.05172 0.05209 0.05228 0.05410 0.05476 Eigenvalues --- 0.05500 0.05578 0.05593 0.05598 0.05687 Eigenvalues --- 0.05801 0.05865 0.06106 0.06267 0.06358 Eigenvalues --- 0.06872 0.07151 0.07408 0.07637 0.07900 Eigenvalues --- 0.08072 0.08118 0.08425 0.08465 0.08639 Eigenvalues --- 0.08852 0.08952 0.09092 0.09430 0.09896 Eigenvalues --- 0.10020 0.10101 0.10292 0.10595 0.10933 Eigenvalues --- 0.11100 0.11360 0.11568 0.12099 0.12346 Eigenvalues --- 0.12543 0.14205 0.15623 0.15893 0.15970 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16039 0.16084 0.16383 0.16902 0.18284 Eigenvalues --- 0.19006 0.19938 0.20036 0.20281 0.20701 Eigenvalues --- 0.20874 0.21398 0.22283 0.23979 0.24162 Eigenvalues --- 0.24477 0.25191 0.25213 0.25413 0.25782 Eigenvalues --- 0.25978 0.26677 0.27014 0.27489 0.27753 Eigenvalues --- 0.27821 0.28059 0.28573 0.28767 0.28861 Eigenvalues --- 0.29395 0.29828 0.30002 0.30375 0.32117 Eigenvalues --- 0.33378 0.33616 0.33733 0.33766 0.33794 Eigenvalues --- 0.33925 0.33961 0.33981 0.33994 0.34011 Eigenvalues --- 0.34034 0.34038 0.34057 0.34075 0.34083 Eigenvalues --- 0.34104 0.34117 0.34166 0.34204 0.34214 Eigenvalues --- 0.34285 0.34327 0.34353 0.34437 0.34503 Eigenvalues --- 0.34603 0.34997 0.35106 0.35240 0.35487 Eigenvalues --- 0.41886 0.54276 0.87541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.03235177D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.61032 0.12575 0.19036 0.07358 Iteration 1 RMS(Cart)= 0.01996210 RMS(Int)= 0.00023765 Iteration 2 RMS(Cart)= 0.00043692 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86969 0.00010 0.00059 -0.00044 0.00014 2.86983 R2 2.88338 0.00048 0.00055 -0.00127 -0.00071 2.88266 R3 2.53393 -0.00038 -0.00062 0.00131 0.00070 2.53462 R4 2.94683 -0.00010 0.00064 0.00072 0.00137 2.94820 R5 2.05845 -0.00016 -0.00021 -0.00027 -0.00048 2.05797 R6 2.07115 0.00025 0.00010 0.00032 0.00042 2.07157 R7 2.92945 0.00002 0.00106 -0.00116 -0.00009 2.92935 R8 2.06571 -0.00011 -0.00014 -0.00005 -0.00019 2.06552 R9 2.05902 0.00019 0.00004 -0.00004 0.00000 2.05902 R10 2.97339 0.00055 0.00140 -0.00096 0.00044 2.97383 R11 2.95812 0.00008 0.00103 -0.00210 -0.00107 2.95705 R12 2.07287 0.00005 -0.00015 0.00034 0.00019 2.07306 R13 2.89391 -0.00020 -0.00001 -0.00050 -0.00051 2.89340 R14 2.92744 -0.00031 -0.00028 0.00001 -0.00027 2.92717 R15 2.92177 -0.00015 -0.00043 -0.00049 -0.00093 2.92085 R16 2.05911 -0.00047 0.00001 -0.00078 -0.00077 2.05834 R17 2.07233 0.00006 0.00001 0.00022 0.00022 2.07255 R18 2.83118 0.00051 0.00004 0.00141 0.00146 2.83263 R19 2.05748 -0.00044 -0.00037 0.00011 -0.00026 2.05722 R20 2.95236 0.00078 0.00215 -0.00127 0.00087 2.95323 R21 2.06631 -0.00015 -0.00050 0.00059 0.00010 2.06641 R22 2.06314 0.00002 0.00030 -0.00067 -0.00037 2.06277 R23 2.93684 0.00246 0.00152 -0.00065 0.00087 2.93771 R24 2.31793 -0.00153 -0.00067 -0.00018 -0.00086 2.31708 R25 2.96169 0.00039 0.00326 -0.00612 -0.00285 2.95885 R26 3.03238 0.00017 0.00062 -0.00054 0.00006 3.03244 R27 2.06908 -0.00005 -0.00081 0.00125 0.00043 2.06951 R28 2.90463 -0.00021 0.00067 -0.00191 -0.00124 2.90339 R29 3.58777 0.00035 0.00030 0.00073 0.00101 3.58877 R30 3.54204 -0.00026 0.00376 -0.00865 -0.00491 3.53713 R31 2.91587 0.00041 -0.00020 0.00159 0.00139 2.91726 R32 2.06830 -0.00030 -0.00051 0.00035 -0.00016 2.06814 R33 2.06525 0.00010 0.00004 -0.00012 -0.00007 2.06518 R34 2.90231 0.00063 0.00085 0.00000 0.00086 2.90316 R35 2.06392 -0.00020 -0.00023 0.00000 -0.00023 2.06369 R36 2.06971 0.00000 -0.00019 0.00026 0.00007 2.06977 R37 2.94948 0.00009 0.00071 -0.00060 0.00010 2.94958 R38 2.06685 -0.00011 -0.00011 -0.00019 -0.00030 2.06655 R39 2.07284 0.00016 0.00014 -0.00002 0.00012 2.07295 R40 2.90933 0.00000 0.00054 -0.00114 -0.00060 2.90873 R41 2.06871 -0.00021 -0.00016 -0.00003 -0.00019 2.06851 R42 2.06051 -0.00075 -0.00075 0.00078 0.00002 2.06054 R43 2.06811 -0.00002 -0.00007 0.00001 -0.00006 2.06805 R44 2.05722 -0.00047 -0.00047 0.00068 0.00021 2.05743 R45 2.06972 -0.00002 0.00009 -0.00025 -0.00016 2.06956 R46 2.06978 0.00000 -0.00012 0.00018 0.00007 2.06984 R47 2.06158 0.00002 -0.00038 0.00057 0.00019 2.06176 R48 2.06893 0.00002 0.00003 -0.00003 -0.00001 2.06892 R49 2.07073 -0.00006 -0.00020 0.00025 0.00005 2.07078 R50 3.47226 0.00067 -0.00071 0.00446 0.00376 3.47602 R51 2.87716 0.00003 0.00023 0.00048 0.00074 2.87790 R52 2.06461 0.00002 0.00023 -0.00050 -0.00027 2.06434 R53 2.06788 -0.00002 0.00003 -0.00009 -0.00006 2.06781 R54 3.45177 0.00006 0.00065 -0.00054 0.00012 3.45189 R55 2.06700 0.00001 0.00013 -0.00024 -0.00011 2.06689 R56 2.06617 0.00006 0.00012 -0.00020 -0.00007 2.06609 A1 1.85955 0.00006 -0.00047 -0.00094 -0.00140 1.85815 A2 2.21142 -0.00060 0.00128 0.00146 0.00275 2.21417 A3 2.15208 0.00057 0.00054 -0.00138 -0.00080 2.15128 A4 1.80701 -0.00006 0.00007 -0.00048 -0.00041 1.80659 A5 1.96830 -0.00009 -0.00115 0.00062 -0.00053 1.96777 A6 1.91836 0.00019 0.00083 0.00033 0.00116 1.91952 A7 1.95352 0.00003 -0.00082 0.00149 0.00068 1.95419 A8 1.94697 0.00002 0.00122 -0.00155 -0.00033 1.94664 A9 1.87090 -0.00008 -0.00009 -0.00044 -0.00053 1.87036 A10 1.81288 0.00022 -0.00003 0.00004 0.00002 1.81290 A11 1.94715 -0.00013 0.00005 0.00019 0.00023 1.94738 A12 1.94295 0.00011 0.00023 0.00015 0.00039 1.94334 A13 1.92618 -0.00005 -0.00090 0.00073 -0.00017 1.92601 A14 1.94924 -0.00009 0.00031 0.00010 0.00040 1.94964 A15 1.88589 -0.00006 0.00030 -0.00112 -0.00082 1.88507 A16 1.79187 -0.00005 -0.00026 -0.00119 -0.00145 1.79042 A17 1.95193 -0.00077 -0.00089 -0.00025 -0.00113 1.95080 A18 1.95484 0.00002 0.00099 -0.00094 0.00005 1.95489 A19 1.98239 0.00075 0.00007 -0.00035 -0.00028 1.98211 A20 1.92229 0.00004 0.00111 0.00044 0.00155 1.92384 A21 1.86254 0.00002 -0.00090 0.00212 0.00120 1.86374 A22 1.66139 -0.00020 -0.00024 0.00040 0.00018 1.66157 A23 2.04002 0.00017 0.00003 -0.00140 -0.00137 2.03864 A24 1.97261 0.00003 -0.00039 -0.00006 -0.00047 1.97214 A25 1.99498 0.00037 0.00064 0.00171 0.00234 1.99732 A26 1.92890 0.00014 0.00163 -0.00231 -0.00068 1.92821 A27 1.86278 -0.00043 -0.00135 0.00139 0.00005 1.86283 A28 2.04988 -0.00062 -0.00234 0.00098 -0.00133 2.04855 A29 1.91014 0.00112 0.00074 0.00109 0.00182 1.91196 A30 1.85863 -0.00073 0.00065 -0.00183 -0.00118 1.85745 A31 1.95086 -0.00024 0.00078 -0.00106 -0.00028 1.95057 A32 1.81643 0.00051 -0.00072 0.00208 0.00134 1.81777 A33 1.86432 -0.00009 0.00112 -0.00157 -0.00045 1.86387 A34 2.21474 -0.00071 0.00088 0.00215 0.00305 2.21779 A35 2.05844 0.00032 -0.00107 0.00021 -0.00087 2.05757 A36 1.99829 0.00040 0.00044 -0.00217 -0.00174 1.99655 A37 1.91387 0.00156 0.00372 -0.00408 -0.00034 1.91352 A38 1.93659 -0.00020 0.00056 -0.00059 -0.00004 1.93655 A39 1.94045 -0.00083 -0.00141 0.00062 -0.00078 1.93968 A40 1.87351 -0.00028 -0.00156 0.00135 -0.00020 1.87331 A41 1.92341 -0.00042 0.00031 0.00033 0.00063 1.92404 A42 1.87458 0.00015 -0.00177 0.00255 0.00078 1.87536 A43 2.15069 0.00193 0.00212 -0.00009 0.00207 2.15277 A44 2.06990 -0.00264 -0.00290 0.00026 -0.00259 2.06731 A45 2.04889 0.00077 0.00002 -0.00093 -0.00085 2.04803 A46 1.95855 0.00001 -0.00083 0.00063 -0.00017 1.95838 A47 1.98730 -0.00039 0.00014 -0.00248 -0.00235 1.98495 A48 1.83164 0.00064 0.00252 -0.00024 0.00228 1.83392 A49 1.97410 0.00030 0.00069 0.00148 0.00216 1.97626 A50 1.85316 -0.00039 -0.00216 0.00176 -0.00040 1.85276 A51 1.84356 -0.00015 -0.00038 -0.00108 -0.00145 1.84211 A52 1.93476 0.00024 0.00025 0.00031 0.00055 1.93531 A53 1.95393 -0.00016 0.00215 -0.00639 -0.00422 1.94971 A54 1.90743 -0.00004 -0.00158 0.00563 0.00407 1.91151 A55 1.88236 0.00009 -0.00266 0.00606 0.00342 1.88578 A56 1.94832 -0.00030 0.00133 -0.00188 -0.00053 1.94779 A57 1.83511 0.00015 0.00055 -0.00410 -0.00361 1.83151 A58 1.97950 -0.00016 0.00035 0.00054 0.00090 1.98040 A59 1.86314 0.00013 -0.00180 0.00253 0.00073 1.86387 A60 1.91360 -0.00017 -0.00117 0.00077 -0.00041 1.91319 A61 1.90131 0.00005 -0.00009 0.00129 0.00119 1.90249 A62 1.92996 0.00033 0.00144 -0.00146 -0.00002 1.92994 A63 1.87209 -0.00019 0.00121 -0.00378 -0.00256 1.86953 A64 1.97826 -0.00002 0.00086 0.00123 0.00210 1.98036 A65 1.88952 0.00006 0.00097 -0.00189 -0.00092 1.88860 A66 1.91787 -0.00002 -0.00192 0.00263 0.00072 1.91859 A67 1.92161 -0.00003 0.00075 -0.00140 -0.00065 1.92097 A68 1.88170 0.00006 -0.00163 0.00159 -0.00004 1.88166 A69 1.87215 -0.00006 0.00094 -0.00234 -0.00140 1.87075 A70 2.02415 0.00035 0.00161 0.00183 0.00341 2.02755 A71 1.90636 -0.00012 -0.00142 0.00175 0.00035 1.90670 A72 1.91598 0.00021 0.00211 -0.00274 -0.00062 1.91535 A73 1.86999 -0.00029 -0.00232 0.00104 -0.00128 1.86870 A74 1.89632 -0.00020 0.00004 -0.00142 -0.00134 1.89498 A75 1.84199 0.00001 -0.00031 -0.00058 -0.00090 1.84110 A76 1.96011 -0.00019 -0.00125 -0.00012 -0.00137 1.95874 A77 1.81205 0.00081 0.00204 0.00028 0.00233 1.81437 A78 1.99087 0.00024 0.00073 0.00129 0.00202 1.99289 A79 1.95344 -0.00037 0.00018 0.00177 0.00193 1.95537 A80 1.88598 0.00045 0.00134 -0.00312 -0.00177 1.88421 A81 1.85929 -0.00102 -0.00318 0.00020 -0.00297 1.85631 A82 1.95013 0.00026 0.00017 0.00064 0.00081 1.95094 A83 1.96159 0.00029 0.00055 -0.00008 0.00047 1.96206 A84 1.91034 -0.00033 -0.00091 -0.00017 -0.00108 1.90926 A85 1.89236 -0.00011 -0.00011 0.00061 0.00050 1.89286 A86 1.87303 -0.00012 -0.00036 -0.00021 -0.00058 1.87246 A87 1.87272 -0.00002 0.00065 -0.00085 -0.00020 1.87252 A88 1.98168 0.00018 -0.00035 0.00080 0.00045 1.98213 A89 1.91781 -0.00023 -0.00005 -0.00074 -0.00079 1.91702 A90 1.92999 0.00009 -0.00020 0.00058 0.00039 1.93038 A91 1.87543 0.00002 0.00054 -0.00049 0.00005 1.87548 A92 1.87808 -0.00009 0.00023 -0.00047 -0.00024 1.87785 A93 1.87706 0.00002 -0.00015 0.00028 0.00013 1.87719 A94 1.98517 -0.00020 -0.00012 -0.00039 -0.00051 1.98466 A95 1.91564 0.00006 0.00011 -0.00022 -0.00010 1.91553 A96 1.92392 0.00000 -0.00079 0.00128 0.00049 1.92441 A97 1.87429 0.00006 0.00039 -0.00045 -0.00006 1.87423 A98 1.87966 0.00009 0.00040 -0.00030 0.00010 1.87976 A99 1.88171 0.00001 0.00004 0.00006 0.00010 1.88181 A100 1.73109 -0.00025 0.00063 -0.00236 -0.00189 1.72921 A101 1.89587 0.00005 -0.00211 0.00569 0.00352 1.89939 A102 1.91312 -0.00007 0.00263 -0.00657 -0.00392 1.90920 A103 1.86956 0.00026 -0.00100 0.00396 0.00298 1.87254 A104 1.93204 -0.00008 0.00008 -0.00170 -0.00161 1.93043 A105 1.94720 -0.00012 0.00039 -0.00097 -0.00057 1.94663 A106 1.90483 -0.00002 0.00004 -0.00036 -0.00033 1.90450 A107 1.86714 0.00005 -0.00137 0.00319 0.00179 1.86893 A108 1.95140 -0.00010 0.00049 -0.00089 -0.00038 1.95102 A109 1.94466 -0.00002 -0.00051 0.00017 -0.00035 1.94431 A110 1.87510 0.00014 0.00011 0.00126 0.00137 1.87648 A111 1.92217 0.00002 0.00101 -0.00251 -0.00150 1.92068 A112 1.90192 -0.00008 0.00030 -0.00117 -0.00087 1.90105 A113 1.66669 0.00004 0.00407 -0.01225 -0.00830 1.65839 D1 0.51379 0.00016 0.00179 0.00054 0.00233 0.51612 D2 2.62870 0.00011 0.00023 0.00237 0.00260 2.63130 D3 -1.56804 0.00008 -0.00007 0.00245 0.00238 -1.56566 D4 -2.26791 -0.00011 -0.00228 0.00340 0.00111 -2.26680 D5 -0.15300 -0.00015 -0.00384 0.00523 0.00138 -0.15162 D6 1.93344 -0.00018 -0.00414 0.00530 0.00116 1.93460 D7 -0.85517 -0.00004 -0.00128 -0.00180 -0.00309 -0.85826 D8 -2.96046 -0.00042 -0.00190 -0.00353 -0.00544 -2.96589 D9 1.15017 0.00002 0.00032 -0.00422 -0.00390 1.14626 D10 1.94181 -0.00008 0.00280 -0.00381 -0.00100 1.94081 D11 -0.16347 -0.00046 0.00218 -0.00554 -0.00335 -0.16682 D12 -2.33603 -0.00002 0.00440 -0.00623 -0.00182 -2.33785 D13 0.09533 0.00000 0.00444 -0.00406 0.00035 0.09569 D14 3.06325 0.00009 0.00638 -0.00295 0.00341 3.06666 D15 -2.63045 -0.00016 -0.00013 -0.00098 -0.00113 -2.63158 D16 0.33747 -0.00006 0.00181 0.00013 0.00193 0.33940 D17 0.06655 -0.00008 -0.00142 0.00048 -0.00094 0.06561 D18 -2.00828 -0.00009 -0.00036 -0.00051 -0.00087 -2.00914 D19 2.16663 0.00000 -0.00094 0.00070 -0.00024 2.16639 D20 -2.05829 0.00005 0.00036 -0.00077 -0.00041 -2.05870 D21 2.15007 0.00004 0.00141 -0.00175 -0.00033 2.14974 D22 0.04179 0.00013 0.00083 -0.00054 0.00029 0.04208 D23 2.12861 0.00011 0.00020 -0.00016 0.00004 2.12865 D24 0.05379 0.00011 0.00125 -0.00114 0.00011 0.05390 D25 -2.05449 0.00020 0.00067 0.00006 0.00073 -2.05376 D26 -0.59728 0.00002 0.00079 -0.00117 -0.00038 -0.59766 D27 1.53425 0.00049 0.00025 -0.00245 -0.00218 1.53207 D28 -2.65899 -0.00001 -0.00084 -0.00056 -0.00139 -2.66038 D29 1.49186 -0.00003 0.00039 -0.00057 -0.00018 1.49168 D30 -2.65979 0.00043 -0.00015 -0.00185 -0.00199 -2.66178 D31 -0.56985 -0.00006 -0.00124 0.00005 -0.00119 -0.57104 D32 -2.69311 -0.00020 0.00037 -0.00143 -0.00107 -2.69418 D33 -0.56158 0.00027 -0.00017 -0.00271 -0.00287 -0.56445 D34 1.52836 -0.00023 -0.00127 -0.00081 -0.00208 1.52628 D35 0.87148 -0.00010 0.00031 0.00203 0.00233 0.87381 D36 3.01180 0.00012 0.00045 0.00131 0.00177 3.01356 D37 -1.16977 -0.00008 0.00037 0.00258 0.00296 -1.16681 D38 -1.23927 0.00047 0.00152 0.00328 0.00477 -1.23450 D39 0.90105 0.00070 0.00166 0.00256 0.00421 0.90525 D40 3.00266 0.00050 0.00158 0.00384 0.00540 3.00807 D41 2.95603 -0.00009 0.00184 0.00049 0.00232 2.95834 D42 -1.18684 0.00014 0.00198 -0.00023 0.00175 -1.18509 D43 0.91477 -0.00006 0.00190 0.00105 0.00295 0.91773 D44 -0.76754 -0.00025 -0.00154 -0.00307 -0.00462 -0.77216 D45 -3.01563 -0.00043 -0.00133 -0.00346 -0.00479 -3.02042 D46 1.25836 -0.00048 -0.00335 -0.00119 -0.00454 1.25382 D47 1.25072 -0.00035 -0.00242 -0.00498 -0.00740 1.24332 D48 -0.99737 -0.00052 -0.00221 -0.00536 -0.00757 -1.00494 D49 -3.00656 -0.00058 -0.00423 -0.00310 -0.00732 -3.01389 D50 -2.91090 0.00019 -0.00161 -0.00318 -0.00479 -2.91569 D51 1.12420 0.00001 -0.00140 -0.00356 -0.00497 1.11923 D52 -0.88500 -0.00005 -0.00342 -0.00129 -0.00471 -0.88971 D53 0.98661 0.00013 -0.00149 0.00101 -0.00046 0.98615 D54 3.08734 0.00012 -0.00107 0.00039 -0.00066 3.08667 D55 -1.12638 0.00006 -0.00140 0.00063 -0.00076 -1.12714 D56 -0.93136 0.00003 -0.00164 0.00022 -0.00143 -0.93279 D57 1.16936 0.00001 -0.00122 -0.00040 -0.00163 1.16773 D58 -3.04436 -0.00005 -0.00156 -0.00016 -0.00172 -3.04608 D59 -3.06941 -0.00007 -0.00316 0.00105 -0.00211 -3.07151 D60 -0.96868 -0.00009 -0.00274 0.00043 -0.00231 -0.97099 D61 1.10078 -0.00015 -0.00307 0.00067 -0.00240 1.09838 D62 -0.80384 0.00003 -0.00071 0.00605 0.00534 -0.79850 D63 1.29622 0.00001 -0.00021 0.00505 0.00483 1.30106 D64 -2.91685 0.00005 -0.00057 0.00577 0.00520 -2.91165 D65 1.03410 -0.00012 -0.00030 0.00525 0.00495 1.03905 D66 3.13416 -0.00015 0.00020 0.00424 0.00444 3.13861 D67 -1.07891 -0.00010 -0.00016 0.00496 0.00481 -1.07410 D68 -3.07013 0.00013 0.00062 0.00683 0.00745 -3.06267 D69 -0.97007 0.00011 0.00112 0.00583 0.00695 -0.96312 D70 1.10005 0.00015 0.00076 0.00655 0.00731 1.10736 D71 -2.21131 -0.00112 -0.00709 -0.00673 -0.01383 -2.22514 D72 1.11221 -0.00158 -0.00325 -0.00166 -0.00491 1.10730 D73 0.01736 -0.00029 -0.00738 -0.00529 -0.01267 0.00469 D74 -2.94231 -0.00076 -0.00354 -0.00021 -0.00375 -2.94606 D75 2.02308 -0.00023 -0.00611 -0.00646 -0.01258 2.01050 D76 -0.93658 -0.00070 -0.00227 -0.00139 -0.00366 -0.94024 D77 2.07016 -0.00042 -0.00618 0.00990 0.00372 2.07388 D78 -2.14635 0.00009 -0.00541 0.00864 0.00323 -2.14312 D79 -0.06124 -0.00040 -0.00819 0.01186 0.00367 -0.05756 D80 -0.90288 -0.00051 -0.00794 0.00864 0.00070 -0.90218 D81 1.16380 0.00001 -0.00716 0.00738 0.00021 1.16401 D82 -3.03427 -0.00049 -0.00994 0.01060 0.00065 -3.03362 D83 -3.05000 0.00026 0.00139 -0.01308 -0.01168 -3.06169 D84 -0.77917 0.00034 0.00175 -0.01264 -0.01091 -0.79008 D85 1.22835 0.00036 0.00290 -0.01533 -0.01243 1.21592 D86 1.12781 -0.00022 -0.00048 -0.01083 -0.01132 1.11650 D87 -2.88454 -0.00014 -0.00013 -0.01040 -0.01054 -2.89508 D88 -0.87702 -0.00012 0.00103 -0.01309 -0.01207 -0.88908 D89 -0.90847 -0.00002 0.00234 -0.01481 -0.01247 -0.92094 D90 1.36236 0.00006 0.00270 -0.01437 -0.01169 1.35067 D91 -2.91330 0.00008 0.00385 -0.01706 -0.01322 -2.92652 D92 2.28348 0.00030 0.00283 -0.00156 0.00128 2.28476 D93 -1.88609 0.00026 0.00365 0.00069 0.00434 -1.88175 D94 0.13007 -0.00034 0.00144 0.00173 0.00319 0.13326 D95 -1.03800 0.00043 -0.00126 -0.00646 -0.00772 -1.04572 D96 1.07561 0.00039 -0.00044 -0.00421 -0.00466 1.07095 D97 3.09178 -0.00021 -0.00264 -0.00317 -0.00581 3.08596 D98 1.51386 -0.00013 0.00134 -0.01189 -0.01056 1.50331 D99 -0.58888 -0.00031 0.00308 -0.01548 -0.01243 -0.60131 D100 -2.61469 -0.00038 0.00213 -0.01019 -0.00804 -2.62273 D101 -0.76373 0.00014 0.00126 -0.01029 -0.00902 -0.77276 D102 -2.86648 -0.00003 0.00300 -0.01388 -0.01090 -2.87737 D103 1.39090 -0.00011 0.00205 -0.00859 -0.00651 1.38439 D104 -2.77765 0.00040 0.00267 -0.01083 -0.00817 -2.78581 D105 1.40279 0.00023 0.00441 -0.01443 -0.01004 1.39276 D106 -0.62301 0.00016 0.00346 -0.00914 -0.00565 -0.62867 D107 -0.39589 0.00062 0.00353 0.01775 0.02127 -0.37462 D108 -2.42618 -0.00004 0.00166 0.01630 0.01796 -2.40822 D109 1.81518 0.00114 0.00460 0.01698 0.02158 1.83676 D110 1.86717 0.00055 0.00313 0.01773 0.02086 1.88804 D111 -0.16312 -0.00010 0.00125 0.01629 0.01755 -0.14556 D112 -2.20494 0.00107 0.00420 0.01696 0.02117 -2.18377 D113 -2.39637 0.00014 0.00066 0.01996 0.02061 -2.37576 D114 1.85652 -0.00052 -0.00122 0.01852 0.01730 1.87383 D115 -0.18530 0.00066 0.00173 0.01919 0.02092 -0.16438 D116 1.07527 -0.00021 -0.00153 -0.00285 -0.00439 1.07088 D117 -1.01874 -0.00026 -0.00041 -0.00648 -0.00690 -1.02564 D118 -3.04120 -0.00003 -0.00028 -0.00379 -0.00408 -3.04528 D119 -3.06317 -0.00020 -0.00046 -0.00658 -0.00702 -3.07019 D120 1.12600 -0.00024 0.00065 -0.01021 -0.00953 1.11647 D121 -0.89646 -0.00001 0.00079 -0.00752 -0.00670 -0.90316 D122 -1.05566 -0.00012 -0.00064 -0.00898 -0.00964 -1.06530 D123 3.13351 -0.00017 0.00048 -0.01260 -0.01215 3.12136 D124 1.11105 0.00007 0.00061 -0.00991 -0.00933 1.10173 D125 -2.23336 -0.00019 0.02520 -0.07706 -0.05184 -2.28520 D126 1.91686 -0.00045 0.02534 -0.07751 -0.05217 1.86469 D127 -0.16415 -0.00023 0.02481 -0.07616 -0.05134 -0.21549 D128 2.65590 0.00005 -0.01777 0.05407 0.03629 2.69219 D129 -1.48070 0.00012 -0.01763 0.05713 0.03949 -1.44121 D130 0.55570 0.00017 -0.01980 0.06100 0.04119 0.59689 D131 -0.37621 -0.00015 -0.00147 0.00690 0.00543 -0.37078 D132 -2.51339 -0.00015 -0.00372 0.00923 0.00552 -2.50787 D133 1.73030 -0.00010 -0.00434 0.01166 0.00732 1.73762 D134 1.69596 -0.00006 -0.00358 0.01130 0.00772 1.70368 D135 -0.44122 -0.00006 -0.00582 0.01363 0.00781 -0.43341 D136 -2.48072 -0.00001 -0.00645 0.01606 0.00961 -2.47111 D137 -2.53400 -0.00006 -0.00130 0.00662 0.00531 -2.52869 D138 1.61200 -0.00006 -0.00355 0.00895 0.00540 1.61740 D139 -0.42749 -0.00001 -0.00417 0.01138 0.00720 -0.42029 D140 -0.60052 0.00018 0.00331 0.00108 0.00440 -0.59612 D141 1.51379 -0.00006 0.00027 0.00510 0.00538 1.51917 D142 -2.75755 0.00000 0.00027 0.00387 0.00415 -2.75339 D143 1.51875 0.00022 0.00572 -0.00152 0.00420 1.52295 D144 -2.65013 -0.00001 0.00269 0.00250 0.00518 -2.64495 D145 -0.63828 0.00005 0.00268 0.00126 0.00395 -0.63432 D146 -2.72736 0.00017 0.00633 -0.00417 0.00216 -2.72520 D147 -0.61305 -0.00006 0.00329 -0.00016 0.00314 -0.60991 D148 1.39880 0.00000 0.00328 -0.00139 0.00191 1.40071 D149 -1.24274 -0.00029 -0.00360 -0.01439 -0.01797 -1.26072 D150 0.87534 -0.00021 -0.00373 -0.01342 -0.01714 0.85820 D151 2.93317 -0.00049 -0.00395 -0.01610 -0.02004 2.91312 D152 2.90679 -0.00014 -0.00104 -0.01870 -0.01973 2.88706 D153 -1.25832 -0.00006 -0.00118 -0.01772 -0.01889 -1.27721 D154 0.79951 -0.00034 -0.00139 -0.02040 -0.02180 0.77772 D155 0.92448 0.00009 0.00046 -0.01786 -0.01739 0.90709 D156 3.04256 0.00017 0.00033 -0.01689 -0.01656 3.02601 D157 -1.18279 -0.00011 0.00011 -0.01957 -0.01946 -1.20225 D158 -0.99858 -0.00021 -0.00063 -0.00707 -0.00771 -1.00629 D159 1.13342 0.00005 -0.00025 -0.00586 -0.00611 1.12731 D160 -3.07077 -0.00001 0.00030 -0.00709 -0.00679 -3.07756 D161 3.09156 -0.00049 -0.00058 -0.00539 -0.00598 3.08558 D162 -1.05962 -0.00023 -0.00020 -0.00418 -0.00439 -1.06401 D163 1.01937 -0.00029 0.00035 -0.00541 -0.00506 1.01431 D164 0.98974 0.00027 0.00024 -0.00592 -0.00567 0.98407 D165 3.12175 0.00053 0.00063 -0.00471 -0.00408 3.11767 D166 -1.08244 0.00047 0.00118 -0.00594 -0.00476 -1.08720 D167 -0.39642 0.00023 -0.02182 0.06662 0.04481 -0.35161 D168 1.71661 0.00012 -0.02144 0.06407 0.04263 1.75923 D169 -2.50202 0.00020 -0.02055 0.06234 0.04180 -2.46023 D170 0.83332 -0.00016 0.00945 -0.02914 -0.01971 0.81362 D171 2.88166 -0.00002 0.00901 -0.02617 -0.01716 2.86450 D172 -1.26844 -0.00020 0.00938 -0.02819 -0.01881 -1.28725 D173 -1.26803 -0.00005 0.00751 -0.02363 -0.01612 -1.28415 D174 0.78031 0.00009 0.00707 -0.02065 -0.01357 0.76674 D175 2.91339 -0.00009 0.00744 -0.02267 -0.01522 2.89817 D176 2.89024 0.00012 0.00713 -0.02130 -0.01418 2.87606 D177 -1.34461 0.00026 0.00670 -0.01833 -0.01163 -1.35624 D178 0.78847 0.00008 0.00707 -0.02035 -0.01328 0.77519 D179 -0.86781 -0.00003 0.00719 -0.02243 -0.01520 -0.88301 D180 -2.96568 -0.00001 0.00729 -0.02378 -0.01647 -2.98215 D181 1.24825 -0.00001 0.00631 -0.02172 -0.01540 1.23285 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.105287 0.001800 NO RMS Displacement 0.019915 0.001200 NO Predicted change in Energy=-1.397398D-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 -2.530280 -1.253097 0.042003 2 6 0 -2.750528 -1.307811 -1.459594 3 6 0 -3.627087 -0.049286 -1.745493 4 6 0 -3.733019 0.650887 -0.366547 5 6 0 -3.755593 -0.563682 0.633848 6 6 0 -2.543958 1.638867 -0.124377 7 6 0 -1.358840 -1.352874 0.687579 8 6 0 0.007141 -1.426742 0.074770 9 6 0 -1.126056 1.149331 -0.497109 10 6 0 0.861443 -0.206434 0.547322 11 6 0 2.263813 -0.161236 -0.147588 12 6 0 2.183014 0.568333 -1.497312 13 6 0 1.732949 2.039922 -1.374748 14 6 0 0.976487 2.341839 -0.072138 15 6 0 0.078545 1.192920 0.484588 16 6 0 -0.294672 1.592814 1.923351 17 6 0 -3.679495 -0.168936 2.111249 18 6 0 -5.056424 -1.386147 0.458429 19 8 0 -0.885853 0.895777 -1.672457 20 16 0 2.948965 -1.904454 -0.461153 21 6 0 4.638717 -1.680822 0.230391 22 6 0 4.957771 -0.192420 0.276726 23 16 0 3.504148 0.645702 0.998684 24 1 0 -1.818533 -1.291608 -2.022720 25 1 0 -3.274560 -2.232546 -1.727870 26 1 0 -4.620259 -0.325323 -2.108974 27 1 0 -3.163112 0.596233 -2.490630 28 1 0 -4.655765 1.236711 -0.272779 29 1 0 -2.585555 2.015873 0.896677 30 1 0 -2.713972 2.496821 -0.786090 31 1 0 -1.360306 -1.222568 1.768385 32 1 0 0.529919 -2.333034 0.392687 33 1 0 -0.050997 -1.447623 -1.015052 34 1 0 1.053697 -0.387791 1.610088 35 1 0 1.456880 0.023277 -2.108363 36 1 0 3.146892 0.502727 -2.008143 37 1 0 1.105293 2.277693 -2.236202 38 1 0 2.604703 2.701654 -1.417000 39 1 0 1.695520 2.595771 0.711704 40 1 0 0.356866 3.237592 -0.202585 41 1 0 -0.784524 2.571053 1.958905 42 1 0 -0.947573 0.862290 2.401894 43 1 0 0.614426 1.662223 2.528626 44 1 0 -2.835029 0.476791 2.346363 45 1 0 -4.591287 0.364063 2.400953 46 1 0 -3.601885 -1.059217 2.744565 47 1 0 -5.185425 -1.794415 -0.545085 48 1 0 -5.058364 -2.228954 1.157223 49 1 0 -5.931201 -0.764576 0.680271 50 1 0 4.680898 -2.114416 1.232167 51 1 0 5.331445 -2.219925 -0.422953 52 1 0 5.814393 0.019173 0.923037 53 1 0 5.160869 0.203334 -0.722023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5049433 0.1481076 0.1400119 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 2532.7251213913 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 = 2532.6439979069 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999999 -0.000912 -0.000415 0.000108 Ang= -0.12 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= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2988. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2916 771. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2988. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2988 2986. Error on total polarization charges = 0.00834 SCF Done: E(RB3LYP) = -1651.87825190 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 0.000355249 0.000640653 -0.000496179 2 6 0.000002749 -0.000266293 0.000398904 3 6 0.000326214 0.000284976 -0.000297582 4 6 -0.000330706 0.000056745 0.000082475 5 6 -0.000212227 -0.000153975 -0.000071943 6 6 0.000036868 -0.000418229 0.000331540 7 6 -0.000268786 -0.000674939 0.000303160 8 6 0.000021763 -0.000029426 -0.000172507 9 6 -0.000444949 -0.000162345 -0.001911575 10 6 0.000192327 0.000262849 0.000244974 11 6 0.000492571 0.000303822 -0.000393900 12 6 -0.000619565 -0.000018003 -0.000312501 13 6 0.000138996 -0.000174791 0.000171439 14 6 -0.000280667 0.000279376 -0.000219827 15 6 0.000384170 0.000310825 0.000710037 16 6 -0.000245376 0.000218077 -0.000093023 17 6 -0.000073315 -0.000002105 0.000153565 18 6 0.000007464 0.000239980 0.000241678 19 8 -0.000202676 -0.000168383 0.001247325 20 16 -0.000567768 -0.000352620 0.000860142 21 6 0.000579802 -0.000200930 -0.000281621 22 6 -0.000494763 0.000311015 -0.000055700 23 16 -0.000252632 -0.000358160 -0.000178828 24 1 -0.000067523 0.000118608 -0.000018802 25 1 0.000204605 -0.000073378 0.000013477 26 1 -0.000006460 0.000023643 -0.000047416 27 1 0.000021775 -0.000174297 -0.000132202 28 1 0.000070916 0.000037641 -0.000096822 29 1 0.000049402 0.000052213 -0.000027446 30 1 0.000135586 0.000061687 -0.000034077 31 1 0.000267221 -0.000246291 0.000221551 32 1 -0.000067936 -0.000029115 -0.000000247 33 1 -0.000042508 -0.000222370 0.000197203 34 1 0.000245794 0.000059193 -0.000248973 35 1 0.000136026 0.000171998 0.000034177 36 1 0.000193332 -0.000405850 0.000045133 37 1 -0.000025325 0.000078193 -0.000111946 38 1 0.000053327 0.000074792 0.000112798 39 1 0.000064394 -0.000076641 0.000124004 40 1 -0.000180254 0.000004711 0.000019419 41 1 0.000022828 0.000131299 0.000052417 42 1 0.000046546 0.000120916 -0.000309433 43 1 0.000016728 -0.000004798 -0.000098605 44 1 -0.000040153 -0.000162505 0.000179523 45 1 -0.000045209 -0.000022400 0.000018164 46 1 -0.000021697 -0.000010328 -0.000036914 47 1 -0.000041082 0.000124352 0.000005651 48 1 -0.000011918 -0.000016702 0.000051200 49 1 0.000064778 0.000078786 -0.000007523 50 1 0.000007451 -0.000059721 0.000139992 51 1 -0.000011446 0.000359065 -0.000200871 52 1 0.000310803 -0.000116934 -0.000036848 53 1 0.000105257 0.000196119 -0.000066637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911575 RMS 0.000297589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058858 RMS 0.000191605 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 5 6 7 8 9 DE= -1.81D-04 DEPred=-1.40D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 6.0000D-01 5.4874D-01 Trust test= 1.30D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00157 0.00230 0.00238 0.00287 0.00343 Eigenvalues --- 0.00388 0.00442 0.00715 0.00930 0.01036 Eigenvalues --- 0.01115 0.01250 0.01505 0.01750 0.01908 Eigenvalues --- 0.02256 0.02635 0.02694 0.02804 0.03413 Eigenvalues --- 0.03500 0.03512 0.03676 0.03830 0.04006 Eigenvalues --- 0.04180 0.04382 0.04438 0.04626 0.04682 Eigenvalues --- 0.04761 0.04796 0.04946 0.04995 0.05101 Eigenvalues --- 0.05175 0.05203 0.05224 0.05405 0.05484 Eigenvalues --- 0.05543 0.05583 0.05597 0.05619 0.05675 Eigenvalues --- 0.05801 0.05850 0.06027 0.06154 0.06339 Eigenvalues --- 0.06874 0.07060 0.07396 0.07689 0.07933 Eigenvalues --- 0.08085 0.08103 0.08425 0.08476 0.08654 Eigenvalues --- 0.08854 0.08919 0.09118 0.09474 0.09891 Eigenvalues --- 0.10030 0.10048 0.10238 0.10629 0.10944 Eigenvalues --- 0.11111 0.11409 0.11551 0.12063 0.12377 Eigenvalues --- 0.12612 0.14085 0.15658 0.15896 0.15987 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16028 0.16118 0.16412 0.16867 0.18068 Eigenvalues --- 0.18988 0.20002 0.20066 0.20279 0.20741 Eigenvalues --- 0.20863 0.21368 0.22554 0.24058 0.24222 Eigenvalues --- 0.24526 0.25091 0.25219 0.25420 0.25819 Eigenvalues --- 0.26023 0.26923 0.27098 0.27564 0.27765 Eigenvalues --- 0.27799 0.28205 0.28487 0.28851 0.28956 Eigenvalues --- 0.29543 0.29786 0.30278 0.30499 0.31962 Eigenvalues --- 0.33096 0.33405 0.33721 0.33742 0.33768 Eigenvalues --- 0.33919 0.33936 0.33967 0.33983 0.34000 Eigenvalues --- 0.34028 0.34037 0.34046 0.34077 0.34085 Eigenvalues --- 0.34090 0.34110 0.34157 0.34201 0.34215 Eigenvalues --- 0.34254 0.34331 0.34353 0.34360 0.34527 Eigenvalues --- 0.34615 0.35013 0.35127 0.35205 0.35425 Eigenvalues --- 0.39373 0.54759 0.87243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.46125658D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11477 -0.15776 -0.04039 0.01969 0.06370 Iteration 1 RMS(Cart)= 0.02224826 RMS(Int)= 0.00036145 Iteration 2 RMS(Cart)= 0.00060717 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86983 0.00005 0.00018 -0.00034 -0.00016 2.86967 R2 2.88266 0.00046 -0.00016 0.00029 0.00012 2.88279 R3 2.53462 -0.00065 -0.00006 -0.00039 -0.00046 2.53417 R4 2.94820 0.00001 0.00043 0.00000 0.00043 2.94863 R5 2.05797 -0.00003 -0.00024 -0.00013 -0.00037 2.05760 R6 2.07157 0.00008 0.00018 0.00021 0.00039 2.07196 R7 2.92935 0.00027 0.00035 0.00007 0.00042 2.92978 R8 2.06552 -0.00004 -0.00003 -0.00008 -0.00011 2.06542 R9 2.05902 0.00017 -0.00001 0.00044 0.00044 2.05946 R10 2.97383 0.00042 0.00030 0.00079 0.00107 2.97490 R11 2.95705 0.00016 0.00035 -0.00145 -0.00110 2.95596 R12 2.07306 -0.00006 0.00001 0.00001 0.00002 2.07307 R13 2.89340 -0.00005 -0.00008 -0.00040 -0.00048 2.89292 R14 2.92717 -0.00011 -0.00024 0.00011 -0.00012 2.92705 R15 2.92085 -0.00018 -0.00013 -0.00102 -0.00115 2.91970 R16 2.05834 0.00000 -0.00022 -0.00003 -0.00024 2.05810 R17 2.07255 -0.00001 0.00005 0.00025 0.00030 2.07286 R18 2.83263 0.00001 0.00030 0.00062 0.00092 2.83356 R19 2.05722 -0.00028 -0.00016 -0.00047 -0.00063 2.05659 R20 2.95323 0.00049 0.00060 0.00114 0.00175 2.95498 R21 2.06641 -0.00005 -0.00018 0.00059 0.00040 2.06681 R22 2.06277 0.00009 0.00005 -0.00028 -0.00024 2.06253 R23 2.93771 0.00079 0.00082 -0.00050 0.00033 2.93805 R24 2.31708 -0.00032 -0.00049 0.00012 -0.00037 2.31671 R25 2.95885 0.00000 0.00081 -0.00530 -0.00449 2.95436 R26 3.03244 0.00020 -0.00040 0.00250 0.00211 3.03455 R27 2.06951 -0.00013 -0.00020 0.00059 0.00039 2.06990 R28 2.90339 0.00013 -0.00028 -0.00012 -0.00040 2.90299 R29 3.58877 0.00023 0.00013 0.00012 0.00023 3.58900 R30 3.53713 -0.00011 0.00042 -0.00636 -0.00593 3.53120 R31 2.91726 -0.00012 -0.00005 0.00053 0.00048 2.91774 R32 2.06814 -0.00015 -0.00009 -0.00010 -0.00019 2.06795 R33 2.06518 0.00009 0.00001 0.00022 0.00024 2.06542 R34 2.90316 0.00011 0.00054 -0.00043 0.00011 2.90327 R35 2.06369 -0.00004 -0.00009 0.00015 0.00007 2.06376 R36 2.06977 -0.00002 -0.00001 0.00005 0.00004 2.06981 R37 2.94958 -0.00006 0.00008 -0.00058 -0.00050 2.94908 R38 2.06655 -0.00009 0.00001 -0.00050 -0.00050 2.06606 R39 2.07295 0.00011 0.00005 0.00032 0.00037 2.07333 R40 2.90873 0.00032 0.00014 0.00045 0.00059 2.90933 R41 2.06851 -0.00006 -0.00014 0.00005 -0.00009 2.06843 R42 2.06054 -0.00032 -0.00014 0.00008 -0.00006 2.06048 R43 2.06805 0.00000 -0.00005 0.00009 0.00004 2.06809 R44 2.05743 -0.00025 -0.00003 0.00010 0.00007 2.05750 R45 2.06956 0.00006 -0.00002 0.00007 0.00005 2.06960 R46 2.06984 -0.00005 -0.00002 -0.00004 -0.00006 2.06978 R47 2.06176 -0.00012 0.00001 -0.00017 -0.00016 2.06160 R48 2.06892 0.00003 -0.00002 0.00010 0.00008 2.06900 R49 2.07078 -0.00007 -0.00003 -0.00003 -0.00006 2.07072 R50 3.47602 0.00064 0.00012 0.00500 0.00509 3.48111 R51 2.87790 0.00020 0.00026 0.00118 0.00146 2.87936 R52 2.06434 0.00008 0.00007 -0.00012 -0.00006 2.06428 R53 2.06781 -0.00008 0.00005 -0.00037 -0.00032 2.06749 R54 3.45189 0.00000 0.00013 -0.00029 -0.00014 3.45175 R55 2.06689 -0.00004 0.00006 -0.00035 -0.00029 2.06660 R56 2.06609 -0.00003 0.00006 -0.00029 -0.00023 2.06586 A1 1.85815 0.00016 -0.00064 0.00151 0.00089 1.85904 A2 2.21417 -0.00049 0.00142 -0.00173 -0.00029 2.21388 A3 2.15128 0.00035 0.00007 -0.00107 -0.00099 2.15029 A4 1.80659 -0.00005 -0.00021 -0.00009 -0.00032 1.80628 A5 1.96777 -0.00007 -0.00055 -0.00106 -0.00160 1.96617 A6 1.91952 0.00009 0.00068 0.00141 0.00209 1.92161 A7 1.95419 0.00002 -0.00011 -0.00001 -0.00012 1.95407 A8 1.94664 0.00006 0.00045 0.00034 0.00079 1.94743 A9 1.87036 -0.00004 -0.00022 -0.00051 -0.00074 1.86963 A10 1.81290 0.00014 0.00010 0.00117 0.00126 1.81416 A11 1.94738 -0.00014 -0.00018 -0.00054 -0.00071 1.94667 A12 1.94334 0.00009 0.00064 0.00034 0.00099 1.94433 A13 1.92601 -0.00003 -0.00076 0.00003 -0.00073 1.92529 A14 1.94964 -0.00003 0.00064 0.00062 0.00126 1.95090 A15 1.88507 -0.00003 -0.00044 -0.00151 -0.00195 1.88312 A16 1.79042 0.00000 -0.00050 0.00209 0.00159 1.79201 A17 1.95080 -0.00042 0.00053 -0.00232 -0.00178 1.94901 A18 1.95489 0.00010 -0.00031 -0.00034 -0.00066 1.95424 A19 1.98211 0.00044 0.00001 -0.00022 -0.00021 1.98190 A20 1.92384 -0.00003 0.00062 0.00063 0.00125 1.92508 A21 1.86374 -0.00008 -0.00034 0.00019 -0.00015 1.86359 A22 1.66157 -0.00016 0.00000 0.00083 0.00083 1.66240 A23 2.03864 0.00026 -0.00049 0.00000 -0.00049 2.03815 A24 1.97214 -0.00003 -0.00044 0.00021 -0.00023 1.97192 A25 1.99732 0.00008 0.00071 -0.00039 0.00033 1.99764 A26 1.92821 0.00027 0.00040 0.00173 0.00214 1.93035 A27 1.86283 -0.00036 -0.00011 -0.00191 -0.00203 1.86081 A28 2.04855 -0.00024 0.00035 -0.00095 -0.00060 2.04795 A29 1.91196 0.00040 0.00040 0.00158 0.00198 1.91395 A30 1.85745 -0.00013 -0.00035 0.00013 -0.00022 1.85723 A31 1.95057 -0.00004 -0.00035 -0.00038 -0.00073 1.94985 A32 1.81777 0.00001 0.00001 0.00028 0.00029 1.81806 A33 1.86387 -0.00002 -0.00015 -0.00075 -0.00090 1.86297 A34 2.21779 -0.00055 0.00090 -0.00121 -0.00028 2.21751 A35 2.05757 0.00026 -0.00049 0.00141 0.00091 2.05848 A36 1.99655 0.00029 -0.00031 -0.00025 -0.00056 1.99599 A37 1.91352 0.00067 0.00091 0.00069 0.00161 1.91514 A38 1.93655 -0.00012 0.00021 -0.00197 -0.00178 1.93477 A39 1.93968 -0.00046 -0.00052 -0.00181 -0.00231 1.93737 A40 1.87331 -0.00008 -0.00084 0.00177 0.00093 1.87424 A41 1.92404 -0.00008 0.00077 0.00006 0.00082 1.92487 A42 1.87536 0.00007 -0.00057 0.00138 0.00081 1.87617 A43 2.15277 0.00106 0.00170 0.00175 0.00341 2.15617 A44 2.06731 -0.00078 -0.00099 0.00167 0.00061 2.06792 A45 2.04803 -0.00020 -0.00025 -0.00060 -0.00093 2.04711 A46 1.95838 -0.00008 0.00042 -0.00309 -0.00267 1.95571 A47 1.98495 0.00003 -0.00021 0.00131 0.00110 1.98605 A48 1.83392 0.00024 0.00133 0.00127 0.00258 1.83650 A49 1.97626 -0.00003 0.00055 -0.00302 -0.00249 1.97378 A50 1.85276 -0.00009 -0.00095 0.00159 0.00065 1.85341 A51 1.84211 -0.00006 -0.00127 0.00282 0.00156 1.84367 A52 1.93531 -0.00007 0.00016 -0.00321 -0.00308 1.93223 A53 1.94971 -0.00020 0.00138 -0.00798 -0.00657 1.94314 A54 1.91151 -0.00008 -0.00063 0.00366 0.00307 1.91458 A55 1.88578 0.00022 -0.00056 0.00893 0.00842 1.89420 A56 1.94779 0.00001 -0.00045 0.00048 0.00007 1.94786 A57 1.83151 0.00014 0.00010 -0.00186 -0.00187 1.82964 A58 1.98040 -0.00006 -0.00025 -0.00195 -0.00221 1.97819 A59 1.86387 -0.00007 0.00002 0.00088 0.00090 1.86477 A60 1.91319 0.00011 -0.00066 0.00401 0.00335 1.91654 A61 1.90249 0.00016 0.00078 0.00130 0.00209 1.90459 A62 1.92994 0.00000 0.00028 0.00013 0.00041 1.93035 A63 1.86953 -0.00015 -0.00017 -0.00456 -0.00473 1.86480 A64 1.98036 0.00014 0.00024 -0.00149 -0.00125 1.97911 A65 1.88860 0.00004 0.00040 0.00034 0.00074 1.88935 A66 1.91859 -0.00013 -0.00054 0.00122 0.00068 1.91927 A67 1.92097 -0.00011 0.00037 -0.00102 -0.00065 1.92032 A68 1.88166 0.00003 -0.00030 0.00174 0.00144 1.88310 A69 1.87075 0.00003 -0.00021 -0.00076 -0.00097 1.86978 A70 2.02755 -0.00016 0.00083 -0.00340 -0.00257 2.02498 A71 1.90670 0.00011 -0.00004 0.00176 0.00173 1.90843 A72 1.91535 0.00008 0.00042 -0.00059 -0.00017 1.91518 A73 1.86870 -0.00004 -0.00070 0.00189 0.00119 1.86989 A74 1.89498 0.00001 -0.00045 0.00002 -0.00043 1.89454 A75 1.84110 0.00000 -0.00018 0.00075 0.00057 1.84167 A76 1.95874 -0.00022 -0.00004 -0.00073 -0.00077 1.95796 A77 1.81437 0.00007 0.00084 -0.00506 -0.00423 1.81014 A78 1.99289 0.00029 0.00078 0.00299 0.00376 1.99665 A79 1.95537 0.00004 -0.00022 0.00035 0.00012 1.95549 A80 1.88421 0.00022 -0.00013 0.00261 0.00247 1.88668 A81 1.85631 -0.00042 -0.00128 -0.00038 -0.00165 1.85467 A82 1.95094 0.00011 0.00026 0.00057 0.00083 1.95176 A83 1.96206 0.00017 0.00032 0.00052 0.00085 1.96291 A84 1.90926 -0.00011 -0.00061 0.00009 -0.00053 1.90873 A85 1.89286 -0.00010 0.00012 -0.00022 -0.00010 1.89276 A86 1.87246 -0.00007 -0.00026 -0.00077 -0.00103 1.87143 A87 1.87252 -0.00001 0.00014 -0.00028 -0.00014 1.87238 A88 1.98213 0.00001 -0.00005 0.00021 0.00016 1.98229 A89 1.91702 -0.00004 -0.00033 0.00000 -0.00033 1.91668 A90 1.93038 0.00002 0.00018 0.00021 0.00039 1.93077 A91 1.87548 0.00002 0.00027 -0.00032 -0.00005 1.87543 A92 1.87785 -0.00001 -0.00007 -0.00028 -0.00035 1.87750 A93 1.87719 0.00000 0.00001 0.00017 0.00017 1.87736 A94 1.98466 -0.00003 -0.00030 0.00045 0.00015 1.98481 A95 1.91553 0.00008 -0.00015 0.00056 0.00042 1.91595 A96 1.92441 -0.00009 0.00014 -0.00011 0.00002 1.92444 A97 1.87423 -0.00002 0.00009 -0.00055 -0.00046 1.87377 A98 1.87976 0.00006 0.00013 -0.00017 -0.00004 1.87972 A99 1.88181 0.00000 0.00012 -0.00024 -0.00012 1.88169 A100 1.72921 -0.00026 -0.00036 -0.00315 -0.00393 1.72528 A101 1.89939 0.00019 -0.00022 0.00670 0.00626 1.90565 A102 1.90920 -0.00023 0.00037 -0.00775 -0.00732 1.90188 A103 1.87254 0.00028 0.00049 0.00616 0.00674 1.87927 A104 1.93043 0.00000 -0.00046 -0.00099 -0.00137 1.92906 A105 1.94663 -0.00023 0.00018 -0.00291 -0.00274 1.94389 A106 1.90450 0.00000 -0.00032 -0.00115 -0.00150 1.90300 A107 1.86893 -0.00010 -0.00014 0.00469 0.00448 1.87341 A108 1.95102 -0.00006 0.00012 -0.00204 -0.00187 1.94915 A109 1.94431 0.00003 -0.00039 -0.00005 -0.00048 1.94383 A110 1.87648 0.00022 0.00048 0.00327 0.00380 1.88027 A111 1.92068 0.00005 0.00021 -0.00256 -0.00235 1.91833 A112 1.90105 -0.00013 -0.00023 -0.00311 -0.00335 1.89770 A113 1.65839 0.00015 -0.00002 -0.00708 -0.00732 1.65107 D1 0.51612 0.00008 0.00177 0.00132 0.00310 0.51922 D2 2.63130 0.00004 0.00122 0.00067 0.00189 2.63319 D3 -1.56566 0.00000 0.00104 0.00030 0.00134 -1.56432 D4 -2.26680 -0.00007 -0.00074 0.00513 0.00439 -2.26241 D5 -0.15162 -0.00012 -0.00130 0.00449 0.00319 -0.14843 D6 1.93460 -0.00016 -0.00147 0.00411 0.00264 1.93724 D7 -0.85826 0.00002 -0.00161 0.00270 0.00108 -0.85718 D8 -2.96589 -0.00008 -0.00226 0.00263 0.00036 -2.96553 D9 1.14626 0.00023 -0.00129 0.00514 0.00385 1.15011 D10 1.94081 -0.00005 0.00114 -0.00114 0.00000 1.94081 D11 -0.16682 -0.00014 0.00049 -0.00121 -0.00072 -0.16754 D12 -2.33785 0.00017 0.00147 0.00130 0.00277 -2.33508 D13 0.09569 0.00008 0.00321 0.00022 0.00341 0.09910 D14 3.06666 0.00011 0.00393 -0.00009 0.00384 3.07050 D15 -2.63158 -0.00003 0.00034 0.00419 0.00453 -2.62704 D16 0.33940 0.00001 0.00107 0.00388 0.00496 0.34436 D17 0.06561 -0.00008 -0.00132 -0.00445 -0.00578 0.05983 D18 -2.00914 -0.00005 -0.00040 -0.00490 -0.00530 -2.01445 D19 2.16639 0.00001 -0.00017 -0.00284 -0.00301 2.16338 D20 -2.05870 0.00003 -0.00048 -0.00311 -0.00359 -2.06229 D21 2.14974 0.00005 0.00044 -0.00356 -0.00311 2.14662 D22 0.04208 0.00012 0.00068 -0.00150 -0.00082 0.04126 D23 2.12865 0.00002 -0.00043 -0.00268 -0.00312 2.12553 D24 0.05390 0.00005 0.00049 -0.00313 -0.00264 0.05126 D25 -2.05376 0.00011 0.00073 -0.00107 -0.00034 -2.05410 D26 -0.59766 0.00006 0.00059 0.00617 0.00676 -0.59090 D27 1.53207 0.00037 0.00058 0.00599 0.00657 1.53864 D28 -2.66038 0.00005 0.00029 0.00439 0.00468 -2.65570 D29 1.49168 -0.00003 0.00007 0.00621 0.00628 1.49796 D30 -2.66178 0.00028 0.00006 0.00603 0.00609 -2.65569 D31 -0.57104 -0.00004 -0.00022 0.00443 0.00420 -0.56684 D32 -2.69418 -0.00011 -0.00057 0.00474 0.00417 -2.69001 D33 -0.56445 0.00020 -0.00059 0.00456 0.00397 -0.56048 D34 1.52628 -0.00012 -0.00087 0.00295 0.00208 1.52837 D35 0.87381 -0.00019 0.00064 -0.00579 -0.00515 0.86866 D36 3.01356 0.00004 0.00035 -0.00544 -0.00510 3.00847 D37 -1.16681 -0.00016 0.00100 -0.00691 -0.00591 -1.17272 D38 -1.23450 0.00009 0.00030 -0.00421 -0.00390 -1.23840 D39 0.90525 0.00032 0.00001 -0.00387 -0.00385 0.90140 D40 3.00807 0.00011 0.00067 -0.00534 -0.00466 3.00340 D41 2.95834 -0.00009 0.00029 -0.00475 -0.00445 2.95389 D42 -1.18509 0.00015 0.00000 -0.00441 -0.00440 -1.18949 D43 0.91773 -0.00006 0.00066 -0.00588 -0.00522 0.91251 D44 -0.77216 -0.00001 -0.00216 0.00156 -0.00059 -0.77275 D45 -3.02042 -0.00013 -0.00235 0.00143 -0.00092 -3.02134 D46 1.25382 -0.00023 -0.00219 0.00146 -0.00073 1.25309 D47 1.24332 -0.00001 -0.00242 0.00251 0.00009 1.24341 D48 -1.00494 -0.00012 -0.00261 0.00238 -0.00024 -1.00518 D49 -3.01389 -0.00023 -0.00245 0.00241 -0.00004 -3.01393 D50 -2.91569 0.00017 -0.00187 0.00329 0.00142 -2.91427 D51 1.11923 0.00006 -0.00206 0.00316 0.00109 1.12033 D52 -0.88971 -0.00004 -0.00190 0.00319 0.00129 -0.88843 D53 0.98615 0.00005 -0.00210 0.00158 -0.00052 0.98563 D54 3.08667 0.00006 -0.00201 0.00130 -0.00071 3.08596 D55 -1.12714 0.00004 -0.00211 0.00164 -0.00047 -1.12761 D56 -0.93279 0.00004 -0.00227 0.00077 -0.00150 -0.93429 D57 1.16773 0.00004 -0.00219 0.00049 -0.00170 1.16604 D58 -3.04608 0.00002 -0.00228 0.00083 -0.00145 -3.04753 D59 -3.07151 -0.00009 -0.00317 0.00021 -0.00295 -3.07447 D60 -0.97099 -0.00009 -0.00308 -0.00007 -0.00315 -0.97414 D61 1.09838 -0.00011 -0.00318 0.00027 -0.00290 1.09548 D62 -0.79850 0.00002 0.00059 0.00279 0.00337 -0.79513 D63 1.30106 0.00004 0.00039 0.00279 0.00319 1.30424 D64 -2.91165 0.00004 0.00053 0.00278 0.00331 -2.90834 D65 1.03905 -0.00004 0.00059 0.00483 0.00541 1.04446 D66 3.13861 -0.00002 0.00039 0.00483 0.00523 -3.13935 D67 -1.07410 -0.00002 0.00053 0.00482 0.00535 -1.06875 D68 -3.06267 -0.00001 0.00165 0.00416 0.00581 -3.05687 D69 -0.96312 0.00000 0.00146 0.00417 0.00562 -0.95750 D70 1.10736 0.00000 0.00159 0.00415 0.00574 1.11311 D71 -2.22514 -0.00024 0.00045 -0.00109 -0.00064 -2.22578 D72 1.10730 -0.00075 -0.00233 -0.01870 -0.02105 1.08626 D73 0.00469 0.00008 0.00102 -0.00004 0.00098 0.00567 D74 -2.94606 -0.00043 -0.00177 -0.01765 -0.01943 -2.96548 D75 2.01050 0.00005 0.00069 -0.00093 -0.00024 2.01026 D76 -0.94024 -0.00046 -0.00210 -0.01855 -0.02065 -0.96089 D77 2.07388 -0.00017 -0.00132 -0.00004 -0.00135 2.07253 D78 -2.14312 0.00008 -0.00165 0.00138 -0.00028 -2.14340 D79 -0.05756 -0.00022 -0.00257 0.00062 -0.00195 -0.05952 D80 -0.90218 -0.00021 -0.00201 0.00011 -0.00189 -0.90407 D81 1.16401 0.00004 -0.00234 0.00153 -0.00082 1.16319 D82 -3.03362 -0.00026 -0.00325 0.00077 -0.00249 -3.03611 D83 -3.06169 0.00023 0.00006 0.00396 0.00401 -3.05768 D84 -0.79008 0.00013 0.00103 -0.00197 -0.00096 -0.79104 D85 1.21592 0.00023 0.00022 0.00285 0.00306 1.21898 D86 1.11650 0.00003 -0.00021 0.00488 0.00467 1.12117 D87 -2.89508 -0.00006 0.00077 -0.00105 -0.00030 -2.89538 D88 -0.88908 0.00004 -0.00005 0.00377 0.00372 -0.88536 D89 -0.92094 0.00004 0.00054 0.00220 0.00273 -0.91821 D90 1.35067 -0.00005 0.00151 -0.00374 -0.00224 1.34844 D91 -2.92652 0.00004 0.00070 0.00109 0.00178 -2.92474 D92 2.28476 -0.00002 0.00141 -0.00194 -0.00052 2.28425 D93 -1.88175 -0.00005 0.00164 -0.00509 -0.00344 -1.88519 D94 0.13326 -0.00037 0.00100 -0.00720 -0.00619 0.12706 D95 -1.04572 0.00042 0.00410 0.01572 0.01981 -1.02590 D96 1.07095 0.00040 0.00433 0.01256 0.01690 1.08785 D97 3.08596 0.00007 0.00369 0.01046 0.01414 3.10010 D98 1.50331 -0.00013 0.00103 -0.01284 -0.01179 1.49152 D99 -0.60131 -0.00022 0.00069 -0.01658 -0.01593 -0.61724 D100 -2.62273 -0.00022 0.00016 -0.01188 -0.01167 -2.63440 D101 -0.77276 -0.00007 0.00046 -0.00916 -0.00870 -0.78146 D102 -2.87737 -0.00017 0.00012 -0.01290 -0.01284 -2.89021 D103 1.38439 -0.00016 -0.00042 -0.00819 -0.00858 1.37581 D104 -2.78581 0.00007 0.00227 -0.01196 -0.00968 -2.79549 D105 1.39276 -0.00003 0.00193 -0.01570 -0.01382 1.37894 D106 -0.62867 -0.00003 0.00140 -0.01099 -0.00956 -0.63823 D107 -0.37462 0.00007 0.00011 0.00185 0.00195 -0.37267 D108 -2.40822 0.00010 -0.00077 0.00849 0.00772 -2.40050 D109 1.83676 0.00046 0.00099 0.00715 0.00814 1.84489 D110 1.88804 -0.00005 0.00103 -0.00415 -0.00314 1.88490 D111 -0.14556 -0.00002 0.00014 0.00249 0.00263 -0.14293 D112 -2.18377 0.00034 0.00191 0.00115 0.00305 -2.18073 D113 -2.37576 -0.00020 -0.00060 -0.00207 -0.00269 -2.37845 D114 1.87383 -0.00017 -0.00148 0.00457 0.00308 1.87691 D115 -0.16438 0.00018 0.00028 0.00323 0.00350 -0.16089 D116 1.07088 0.00008 -0.00001 0.01023 0.01023 1.08111 D117 -1.02564 -0.00004 -0.00085 0.00919 0.00834 -1.01729 D118 -3.04528 0.00012 -0.00033 0.01205 0.01172 -3.03355 D119 -3.07019 -0.00007 0.00142 0.00420 0.00566 -3.06453 D120 1.11647 -0.00019 0.00059 0.00316 0.00378 1.12026 D121 -0.90316 -0.00002 0.00111 0.00602 0.00716 -0.89600 D122 -1.06530 0.00023 0.00098 0.00747 0.00842 -1.05688 D123 3.12136 0.00011 0.00015 0.00643 0.00654 3.12790 D124 1.10173 0.00027 0.00066 0.00929 0.00991 1.11164 D125 -2.28520 -0.00004 0.00169 -0.05407 -0.05238 -2.33758 D126 1.86469 0.00003 0.00101 -0.05102 -0.05000 1.81470 D127 -0.21549 -0.00016 0.00175 -0.05497 -0.05322 -0.26871 D128 2.69219 -0.00006 -0.00001 0.03097 0.03097 2.72316 D129 -1.44121 -0.00020 -0.00054 0.02978 0.02926 -1.41195 D130 0.59689 0.00014 -0.00137 0.03954 0.03819 0.63508 D131 -0.37078 -0.00004 -0.00157 -0.00211 -0.00368 -0.37446 D132 -2.50787 -0.00002 -0.00250 -0.00006 -0.00255 -2.51043 D133 1.73762 0.00000 -0.00217 -0.00001 -0.00219 1.73543 D134 1.70368 -0.00005 -0.00117 -0.00134 -0.00251 1.70117 D135 -0.43341 -0.00003 -0.00210 0.00071 -0.00139 -0.43480 D136 -2.47111 -0.00001 -0.00178 0.00075 -0.00102 -2.47213 D137 -2.52869 -0.00014 -0.00073 -0.00604 -0.00677 -2.53546 D138 1.61740 -0.00012 -0.00166 -0.00399 -0.00565 1.61176 D139 -0.42029 -0.00010 -0.00134 -0.00394 -0.00528 -0.42557 D140 -0.59612 0.00000 0.00205 -0.00339 -0.00134 -0.59746 D141 1.51917 -0.00008 0.00169 -0.00192 -0.00024 1.51893 D142 -2.75339 0.00003 0.00168 -0.00035 0.00132 -2.75207 D143 1.52295 0.00006 0.00302 -0.00474 -0.00172 1.52123 D144 -2.64495 -0.00001 0.00265 -0.00326 -0.00062 -2.64557 D145 -0.63432 0.00010 0.00264 -0.00170 0.00094 -0.63338 D146 -2.72520 0.00005 0.00279 -0.00521 -0.00242 -2.72762 D147 -0.60991 -0.00002 0.00242 -0.00373 -0.00131 -0.61123 D148 1.40071 0.00009 0.00241 -0.00217 0.00025 1.40096 D149 -1.26072 0.00020 -0.00191 0.00793 0.00601 -1.25470 D150 0.85820 0.00001 -0.00156 0.00407 0.00251 0.86071 D151 2.91312 0.00004 -0.00261 0.00717 0.00455 2.91768 D152 2.88706 0.00019 -0.00188 0.00646 0.00458 2.89164 D153 -1.27721 0.00000 -0.00153 0.00260 0.00107 -1.27613 D154 0.77772 0.00003 -0.00258 0.00571 0.00312 0.78084 D155 0.90709 0.00020 -0.00110 0.00464 0.00353 0.91063 D156 3.02601 0.00001 -0.00075 0.00078 0.00003 3.02604 D157 -1.20225 0.00003 -0.00180 0.00388 0.00208 -1.20018 D158 -1.00629 -0.00001 -0.00214 0.00039 -0.00174 -1.00803 D159 1.12731 0.00006 -0.00155 0.00090 -0.00064 1.12667 D160 -3.07756 0.00009 -0.00158 0.00094 -0.00063 -3.07819 D161 3.08558 -0.00010 -0.00255 -0.00284 -0.00540 3.08018 D162 -1.06401 -0.00003 -0.00196 -0.00233 -0.00430 -1.06830 D163 1.01431 -0.00001 -0.00199 -0.00229 -0.00429 1.01002 D164 0.98407 -0.00004 -0.00152 -0.00442 -0.00595 0.97812 D165 3.11767 0.00003 -0.00093 -0.00391 -0.00485 3.11282 D166 -1.08720 0.00005 -0.00096 -0.00387 -0.00483 -1.09204 D167 -0.35161 0.00020 -0.00161 0.05375 0.05210 -0.29951 D168 1.75923 0.00017 -0.00209 0.05195 0.04979 1.80902 D169 -2.46023 0.00021 -0.00199 0.04986 0.04783 -2.41240 D170 0.81362 -0.00023 0.00080 -0.03096 -0.03022 0.78339 D171 2.86450 -0.00005 0.00136 -0.02526 -0.02392 2.84058 D172 -1.28725 -0.00024 0.00086 -0.03077 -0.02991 -1.31716 D173 -1.28415 -0.00006 0.00076 -0.02505 -0.02432 -1.30847 D174 0.76674 0.00012 0.00132 -0.01936 -0.01802 0.74872 D175 2.89817 -0.00007 0.00082 -0.02487 -0.02401 2.87416 D176 2.87606 0.00010 0.00137 -0.02090 -0.01961 2.85645 D177 -1.35624 0.00028 0.00193 -0.01521 -0.01330 -1.36954 D178 0.77519 0.00009 0.00143 -0.02072 -0.01929 0.75590 D179 -0.88301 0.00012 0.00052 -0.00648 -0.00585 -0.88886 D180 -2.98215 0.00012 0.00019 -0.00839 -0.00817 -2.99032 D181 1.23285 0.00012 0.00007 -0.00515 -0.00505 1.22780 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.139684 0.001800 NO RMS Displacement 0.022287 0.001200 NO Predicted change in Energy=-8.407171D-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 -2.533849 -1.251822 0.052925 2 6 0 -2.746342 -1.324171 -1.448955 3 6 0 -3.611605 -0.062387 -1.755404 4 6 0 -3.727612 0.652932 -0.384817 5 6 0 -3.758547 -0.549467 0.630834 6 6 0 -2.539135 1.641729 -0.146904 7 6 0 -1.366210 -1.347686 0.705440 8 6 0 0.003110 -1.429629 0.099958 9 6 0 -1.120426 1.144988 -0.504199 10 6 0 0.859081 -0.205614 0.562857 11 6 0 2.259071 -0.171880 -0.132156 12 6 0 2.171902 0.530526 -1.495583 13 6 0 1.730787 2.006826 -1.396104 14 6 0 0.982581 2.333561 -0.094650 15 6 0 0.081338 1.196898 0.480842 16 6 0 -0.288368 1.623251 1.913235 17 6 0 -3.686380 -0.137256 2.103392 18 6 0 -5.061392 -1.370408 0.464013 19 8 0 -0.879030 0.854922 -1.670620 20 16 0 2.940608 -1.924465 -0.398579 21 6 0 4.660974 -1.653901 0.201890 22 6 0 4.949615 -0.158215 0.237139 23 16 0 3.500167 0.658272 0.991370 24 1 0 -1.810515 -1.321138 -2.005531 25 1 0 -3.274568 -2.248647 -1.710671 26 1 0 -4.602890 -0.335942 -2.125683 27 1 0 -3.137935 0.572399 -2.503994 28 1 0 -4.649931 1.241622 -0.305877 29 1 0 -2.585402 2.032692 0.868549 30 1 0 -2.703555 2.491690 -0.820506 31 1 0 -1.372197 -1.207994 1.784722 32 1 0 0.521325 -2.334406 0.430160 33 1 0 -0.052254 -1.462314 -0.989593 34 1 0 1.050792 -0.375013 1.627905 35 1 0 1.439640 -0.023100 -2.091242 36 1 0 3.129676 0.449562 -2.015870 37 1 0 1.099262 2.233901 -2.257660 38 1 0 2.605519 2.663343 -1.455312 39 1 0 1.705368 2.596225 0.682469 40 1 0 0.365831 3.229735 -0.236932 41 1 0 -0.769026 2.606415 1.933958 42 1 0 -0.947311 0.906640 2.404299 43 1 0 0.621704 1.694662 2.516850 44 1 0 -2.839479 0.506859 2.334312 45 1 0 -4.596560 0.404166 2.382444 46 1 0 -3.616018 -1.019884 2.748108 47 1 0 -5.187283 -1.796177 -0.532507 48 1 0 -5.069900 -2.200825 1.177505 49 1 0 -5.934977 -0.741997 0.670604 50 1 0 4.761016 -2.086932 1.199763 51 1 0 5.337402 -2.174562 -0.482467 52 1 0 5.820884 0.070561 0.857228 53 1 0 5.119654 0.238516 -0.767248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5067030 0.1482997 0.1401592 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 2534.1486509872 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 = 2534.0674064128 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999977 0.006832 0.000120 0.000206 Ang= 0.78 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= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2976 2922. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2967 735. Error on total polarization charges = 0.00836 SCF Done: E(RB3LYP) = -1651.87827392 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000207715 0.000449489 -0.000510325 2 6 -0.000086706 -0.000142392 0.000130078 3 6 0.000114984 -0.000328829 0.000269555 4 6 0.000057083 0.000151688 0.000196752 5 6 -0.000217729 -0.000328569 0.000320203 6 6 -0.000025041 0.000186370 -0.000589303 7 6 0.000070082 -0.000196742 0.000143804 8 6 -0.000315415 -0.000125285 0.000105034 9 6 0.000217267 -0.000402526 0.000970410 10 6 -0.000621500 -0.000169519 0.000225726 11 6 0.000745561 -0.000175163 -0.000118590 12 6 0.000131308 -0.000265581 -0.000480916 13 6 0.000360766 -0.000161825 0.000065247 14 6 -0.000222725 0.000033069 -0.000535540 15 6 0.000015199 0.000193604 0.000145955 16 6 -0.000066897 -0.000113273 0.000233946 17 6 -0.000190445 0.000228301 -0.000129508 18 6 0.000024269 -0.000080113 -0.000000670 19 8 -0.000567389 0.000074285 -0.000402346 20 16 -0.000233919 0.000043194 -0.000196899 21 6 0.000294020 -0.000121221 0.000303755 22 6 -0.000229185 0.000258826 -0.000198715 23 16 0.000321223 0.000327361 -0.000032259 24 1 0.000036984 -0.000000037 -0.000051354 25 1 -0.000011023 0.000081530 -0.000001785 26 1 -0.000133734 -0.000042088 0.000202352 27 1 -0.000070107 0.000018990 0.000099605 28 1 0.000057756 0.000120102 -0.000001161 29 1 -0.000108092 0.000208506 -0.000010123 30 1 0.000080359 0.000058310 -0.000022852 31 1 -0.000060927 -0.000027361 0.000042174 32 1 -0.000038508 0.000086959 -0.000079203 33 1 0.000063820 0.000033349 0.000145389 34 1 0.000075042 -0.000136468 -0.000150210 35 1 -0.000088185 0.000315561 0.000008183 36 1 0.000111529 -0.000097148 -0.000068680 37 1 0.000081958 0.000050967 -0.000038284 38 1 0.000007964 0.000181311 0.000169650 39 1 0.000032286 -0.000130829 0.000010756 40 1 -0.000119035 0.000031782 0.000056819 41 1 -0.000012073 -0.000109135 0.000029159 42 1 0.000034390 0.000011151 -0.000027993 43 1 0.000056584 -0.000011201 -0.000071804 44 1 0.000038672 -0.000141309 0.000107953 45 1 -0.000048469 0.000014783 0.000040425 46 1 0.000003761 -0.000043079 -0.000037328 47 1 0.000076489 -0.000031031 -0.000155387 48 1 0.000033554 0.000009293 -0.000020031 49 1 0.000026307 0.000059620 0.000017303 50 1 -0.000043525 -0.000089449 0.000127524 51 1 -0.000031704 0.000136102 -0.000182851 52 1 0.000119065 -0.000033275 0.000027818 53 1 0.000046338 0.000138943 -0.000081462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970410 RMS 0.000206788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147600 RMS 0.000157213 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 6 7 8 9 10 DE= -2.20D-05 DEPred=-8.41D-05 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.74D-01 DXMaxT set to 5.49D-01 ITU= 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00215 0.00231 0.00250 0.00286 0.00341 Eigenvalues --- 0.00394 0.00442 0.00716 0.00986 0.01044 Eigenvalues --- 0.01119 0.01259 0.01506 0.01767 0.01945 Eigenvalues --- 0.02228 0.02559 0.02767 0.03033 0.03412 Eigenvalues --- 0.03466 0.03509 0.03667 0.03878 0.03978 Eigenvalues --- 0.04201 0.04352 0.04422 0.04567 0.04686 Eigenvalues --- 0.04765 0.04789 0.04950 0.04996 0.05103 Eigenvalues --- 0.05176 0.05196 0.05220 0.05447 0.05499 Eigenvalues --- 0.05550 0.05588 0.05598 0.05635 0.05675 Eigenvalues --- 0.05812 0.05859 0.06043 0.06092 0.06276 Eigenvalues --- 0.06889 0.07037 0.07395 0.07695 0.07961 Eigenvalues --- 0.08094 0.08104 0.08416 0.08463 0.08724 Eigenvalues --- 0.08866 0.08903 0.09113 0.09498 0.09916 Eigenvalues --- 0.10011 0.10043 0.10275 0.10621 0.10971 Eigenvalues --- 0.11134 0.11417 0.11734 0.12143 0.12402 Eigenvalues --- 0.12593 0.14333 0.15668 0.15912 0.15986 Eigenvalues --- 0.15995 0.15999 0.16000 0.16001 0.16026 Eigenvalues --- 0.16034 0.16091 0.16452 0.16882 0.17873 Eigenvalues --- 0.18964 0.20003 0.20055 0.20306 0.20785 Eigenvalues --- 0.20846 0.21396 0.22338 0.23962 0.24283 Eigenvalues --- 0.24539 0.25046 0.25240 0.25531 0.25999 Eigenvalues --- 0.26016 0.27069 0.27262 0.27517 0.27765 Eigenvalues --- 0.27943 0.28208 0.28670 0.28842 0.28970 Eigenvalues --- 0.29566 0.30302 0.30433 0.30621 0.31784 Eigenvalues --- 0.33155 0.33419 0.33726 0.33741 0.33767 Eigenvalues --- 0.33919 0.33942 0.33972 0.33983 0.34010 Eigenvalues --- 0.34028 0.34046 0.34061 0.34078 0.34092 Eigenvalues --- 0.34101 0.34118 0.34191 0.34213 0.34234 Eigenvalues --- 0.34255 0.34340 0.34354 0.34384 0.34521 Eigenvalues --- 0.34593 0.35053 0.35131 0.35214 0.35343 Eigenvalues --- 0.38701 0.54562 0.87166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.35030678D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56245 0.49421 -0.11903 -0.00045 0.06282 Iteration 1 RMS(Cart)= 0.01380171 RMS(Int)= 0.00011957 Iteration 2 RMS(Cart)= 0.00019434 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86967 -0.00003 0.00021 -0.00004 0.00017 2.86984 R2 2.88279 0.00017 0.00001 0.00051 0.00052 2.88331 R3 2.53417 -0.00018 0.00009 -0.00040 -0.00031 2.53386 R4 2.94863 -0.00012 0.00001 0.00008 0.00009 2.94872 R5 2.05760 0.00006 0.00009 -0.00004 0.00005 2.05765 R6 2.07196 -0.00005 -0.00014 0.00011 -0.00003 2.07194 R7 2.92978 0.00020 0.00005 0.00052 0.00056 2.93034 R8 2.06542 0.00015 -0.00001 0.00028 0.00027 2.06569 R9 2.05946 -0.00011 -0.00019 0.00005 -0.00015 2.05931 R10 2.97490 -0.00020 -0.00006 -0.00064 -0.00071 2.97420 R11 2.95596 0.00050 0.00065 0.00089 0.00153 2.95749 R12 2.07307 -0.00010 -0.00003 -0.00014 -0.00017 2.07290 R13 2.89292 0.00013 0.00018 0.00011 0.00029 2.89321 R14 2.92705 -0.00013 0.00001 -0.00039 -0.00039 2.92667 R15 2.91970 0.00002 0.00036 -0.00034 0.00001 2.91971 R16 2.05810 0.00022 0.00007 0.00024 0.00031 2.05841 R17 2.07286 -0.00001 -0.00012 0.00004 -0.00007 2.07278 R18 2.83356 0.00008 -0.00037 0.00046 0.00009 2.83364 R19 2.05659 0.00003 0.00019 -0.00022 -0.00003 2.05656 R20 2.95498 0.00021 -0.00031 0.00051 0.00020 2.95517 R21 2.06681 -0.00004 -0.00027 0.00003 -0.00024 2.06658 R22 2.06253 -0.00005 0.00014 -0.00006 0.00008 2.06261 R23 2.93805 0.00030 0.00020 0.00099 0.00119 2.93924 R24 2.31671 -0.00037 -0.00001 -0.00037 -0.00038 2.31632 R25 2.95436 0.00115 0.00242 0.00118 0.00360 2.95796 R26 3.03455 0.00002 -0.00069 -0.00035 -0.00104 3.03351 R27 2.06990 -0.00020 -0.00031 -0.00024 -0.00056 2.06934 R28 2.90299 0.00033 0.00031 0.00009 0.00041 2.90340 R29 3.58900 -0.00016 0.00006 -0.00046 -0.00037 3.58863 R30 3.53120 0.00051 0.00309 0.00026 0.00336 3.53456 R31 2.91774 -0.00011 -0.00010 -0.00061 -0.00071 2.91703 R32 2.06795 -0.00029 -0.00004 -0.00035 -0.00039 2.06756 R33 2.06542 0.00011 -0.00011 0.00030 0.00019 2.06561 R34 2.90327 0.00044 0.00016 0.00088 0.00104 2.90430 R35 2.06376 -0.00005 -0.00011 0.00004 -0.00007 2.06368 R36 2.06981 -0.00003 -0.00006 0.00002 -0.00004 2.06977 R37 2.94908 0.00060 0.00040 0.00067 0.00107 2.95015 R38 2.06606 -0.00013 0.00015 -0.00019 -0.00004 2.06601 R39 2.07333 0.00004 -0.00013 0.00017 0.00005 2.07337 R40 2.90933 -0.00012 -0.00019 0.00027 0.00008 2.90940 R41 2.06843 0.00001 0.00000 -0.00007 -0.00007 2.06836 R42 2.06048 -0.00004 -0.00010 -0.00010 -0.00020 2.06028 R43 2.06809 0.00001 -0.00003 0.00001 -0.00002 2.06807 R44 2.05750 -0.00017 -0.00008 -0.00027 -0.00035 2.05715 R45 2.06960 0.00005 -0.00001 0.00009 0.00008 2.06969 R46 2.06978 -0.00006 0.00001 -0.00013 -0.00012 2.06966 R47 2.06160 0.00007 -0.00002 0.00015 0.00013 2.06173 R48 2.06900 -0.00003 -0.00003 -0.00004 -0.00007 2.06893 R49 2.07072 -0.00004 -0.00002 -0.00006 -0.00008 2.07065 R50 3.48111 0.00018 -0.00210 0.00102 -0.00108 3.48004 R51 2.87936 0.00030 -0.00056 0.00083 0.00024 2.87960 R52 2.06428 0.00005 0.00005 0.00016 0.00021 2.06449 R53 2.06749 -0.00007 0.00014 -0.00016 -0.00002 2.06747 R54 3.45175 -0.00002 0.00023 -0.00022 -0.00001 3.45173 R55 2.06660 -0.00001 0.00014 -0.00006 0.00008 2.06668 R56 2.06586 -0.00002 0.00012 -0.00007 0.00005 2.06591 A1 1.85904 -0.00015 -0.00040 -0.00061 -0.00102 1.85802 A2 2.21388 0.00029 0.00058 0.00072 0.00129 2.21517 A3 2.15029 -0.00009 0.00023 0.00160 0.00183 2.15211 A4 1.80628 0.00001 0.00020 -0.00078 -0.00058 1.80570 A5 1.96617 0.00004 0.00045 -0.00028 0.00016 1.96633 A6 1.92161 -0.00007 -0.00071 0.00045 -0.00026 1.92134 A7 1.95407 -0.00002 -0.00009 0.00020 0.00011 1.95418 A8 1.94743 0.00003 -0.00015 0.00060 0.00045 1.94788 A9 1.86963 0.00001 0.00027 -0.00016 0.00012 1.86974 A10 1.81416 0.00002 -0.00050 -0.00020 -0.00071 1.81346 A11 1.94667 0.00007 0.00032 -0.00047 -0.00015 1.94652 A12 1.94433 -0.00009 -0.00042 0.00108 0.00067 1.94499 A13 1.92529 -0.00005 0.00015 -0.00080 -0.00065 1.92464 A14 1.95090 0.00000 -0.00052 0.00098 0.00047 1.95137 A15 1.88312 0.00005 0.00091 -0.00058 0.00033 1.88345 A16 1.79201 -0.00018 -0.00064 -0.00191 -0.00256 1.78946 A17 1.94901 0.00029 0.00058 0.00157 0.00215 1.95117 A18 1.95424 -0.00006 0.00049 -0.00070 -0.00022 1.95402 A19 1.98190 -0.00001 0.00003 0.00117 0.00120 1.98310 A20 1.92508 -0.00001 -0.00030 0.00026 -0.00003 1.92505 A21 1.86359 -0.00003 -0.00015 -0.00039 -0.00055 1.86304 A22 1.66240 0.00002 -0.00026 -0.00109 -0.00134 1.66105 A23 2.03815 -0.00001 -0.00005 0.00133 0.00128 2.03943 A24 1.97192 -0.00003 0.00008 -0.00081 -0.00073 1.97119 A25 1.99764 -0.00008 0.00004 0.00046 0.00050 1.99815 A26 1.93035 -0.00007 -0.00057 -0.00019 -0.00076 1.92959 A27 1.86081 0.00013 0.00061 0.00014 0.00076 1.86156 A28 2.04795 -0.00013 -0.00026 0.00113 0.00087 2.04883 A29 1.91395 -0.00001 -0.00073 0.00081 0.00008 1.91403 A30 1.85723 0.00021 0.00026 -0.00005 0.00021 1.85744 A31 1.94985 0.00004 0.00039 -0.00082 -0.00043 1.94942 A32 1.81806 -0.00008 -0.00016 -0.00069 -0.00085 1.81721 A33 1.86297 -0.00002 0.00065 -0.00061 0.00004 1.86301 A34 2.21751 0.00031 0.00059 -0.00027 0.00032 2.21783 A35 2.05848 -0.00023 -0.00077 0.00030 -0.00047 2.05801 A36 1.99599 -0.00008 0.00016 0.00023 0.00039 1.99637 A37 1.91514 -0.00001 -0.00030 0.00104 0.00074 1.91588 A38 1.93477 -0.00001 0.00093 -0.00091 0.00001 1.93478 A39 1.93737 0.00004 0.00079 -0.00061 0.00018 1.93755 A40 1.87424 -0.00015 -0.00070 -0.00059 -0.00129 1.87295 A41 1.92487 0.00014 -0.00019 0.00130 0.00111 1.92598 A42 1.87617 -0.00002 -0.00059 -0.00024 -0.00083 1.87534 A43 2.15617 -0.00040 -0.00100 0.00078 -0.00019 2.15598 A44 2.06792 -0.00018 -0.00087 -0.00023 -0.00108 2.06684 A45 2.04711 0.00054 0.00050 0.00024 0.00077 2.04788 A46 1.95571 0.00039 0.00098 0.00175 0.00273 1.95844 A47 1.98605 -0.00021 -0.00070 0.00056 -0.00015 1.98591 A48 1.83650 -0.00013 -0.00062 -0.00009 -0.00071 1.83580 A49 1.97378 0.00004 0.00151 0.00047 0.00197 1.97575 A50 1.85341 -0.00021 -0.00076 -0.00162 -0.00239 1.85102 A51 1.84367 0.00007 -0.00074 -0.00155 -0.00229 1.84138 A52 1.93223 0.00009 0.00154 -0.00096 0.00061 1.93283 A53 1.94314 0.00007 0.00275 -0.00117 0.00155 1.94469 A54 1.91458 -0.00017 -0.00130 -0.00201 -0.00335 1.91124 A55 1.89420 0.00001 -0.00396 0.00209 -0.00191 1.89228 A56 1.94786 0.00020 0.00032 0.00056 0.00085 1.94871 A57 1.82964 -0.00020 0.00062 0.00166 0.00239 1.83203 A58 1.97819 -0.00007 0.00125 -0.00068 0.00057 1.97876 A59 1.86477 -0.00004 -0.00077 -0.00050 -0.00127 1.86350 A60 1.91654 0.00004 -0.00177 0.00172 -0.00004 1.91650 A61 1.90459 -0.00001 -0.00097 0.00084 -0.00013 1.90445 A62 1.93035 0.00008 0.00013 0.00035 0.00049 1.93083 A63 1.86480 0.00000 0.00217 -0.00186 0.00031 1.86512 A64 1.97911 0.00011 0.00093 0.00029 0.00121 1.98032 A65 1.88935 -0.00001 -0.00027 0.00054 0.00027 1.88961 A66 1.91927 -0.00012 -0.00059 -0.00095 -0.00154 1.91773 A67 1.92032 -0.00001 0.00029 0.00051 0.00080 1.92112 A68 1.88310 -0.00003 -0.00095 -0.00008 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-0.00350 0.77733 D155 0.91063 -0.00019 -0.00244 -0.00113 -0.00357 0.90705 D156 3.02604 0.00009 -0.00085 0.00025 -0.00061 3.02543 D157 -1.20018 0.00010 -0.00185 -0.00054 -0.00240 -1.20257 D158 -1.00803 -0.00001 -0.00054 0.00805 0.00751 -1.00051 D159 1.12667 -0.00004 -0.00094 0.00841 0.00748 1.13415 D160 -3.07819 -0.00001 -0.00082 0.00863 0.00781 -3.07038 D161 3.08018 0.00000 0.00138 0.00693 0.00831 3.08850 D162 -1.06830 -0.00003 0.00098 0.00730 0.00828 -1.06002 D163 1.01002 0.00000 0.00109 0.00752 0.00861 1.01863 D164 0.97812 0.00015 0.00166 0.00759 0.00925 0.98737 D165 3.11282 0.00012 0.00126 0.00795 0.00921 3.12203 D166 -1.09204 0.00015 0.00137 0.00817 0.00954 -1.08250 D167 -0.29951 0.00003 -0.02435 0.00407 -0.02025 -0.31976 D168 1.80902 0.00006 -0.02336 0.00368 -0.01962 1.78940 D169 -2.41240 0.00010 -0.02235 0.00293 -0.01940 -2.43180 D170 0.78339 -0.00018 0.01384 -0.00802 0.00587 0.78926 D171 2.84058 -0.00009 0.01110 -0.00520 0.00590 2.84649 D172 -1.31716 -0.00014 0.01375 -0.00909 0.00466 -1.31250 D173 -1.30847 -0.00003 0.01107 -0.00594 0.00516 -1.30331 D174 0.74872 0.00007 0.00833 -0.00312 0.00519 0.75391 D175 2.87416 0.00001 0.01099 -0.00701 0.00395 2.87811 D176 2.85645 -0.00001 0.00897 -0.00347 0.00556 2.86201 D177 -1.36954 0.00008 0.00623 -0.00066 0.00559 -1.36395 D178 0.75590 0.00002 0.00889 -0.00454 0.00435 0.76025 D179 -0.88886 0.00017 0.00304 0.00850 0.01144 -0.87743 D180 -2.99032 0.00016 0.00402 0.00785 0.01183 -2.97849 D181 1.22780 0.00015 0.00252 0.00965 0.01214 1.23994 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.076596 0.001800 NO RMS Displacement 0.013794 0.001200 NO Predicted change in Energy=-4.969715D-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 -2.531373 -1.249498 0.048860 2 6 0 -2.748994 -1.315780 -1.452660 3 6 0 -3.623232 -0.057670 -1.748810 4 6 0 -3.731467 0.652706 -0.374684 5 6 0 -3.758278 -0.555796 0.633232 6 6 0 -2.542100 1.641669 -0.136567 7 6 0 -1.362658 -1.349215 0.698524 8 6 0 0.005689 -1.428621 0.090395 9 6 0 -1.123919 1.148668 -0.501095 10 6 0 0.862023 -0.204621 0.553018 11 6 0 2.263257 -0.165738 -0.143511 12 6 0 2.177178 0.551459 -1.499530 13 6 0 1.735967 2.026275 -1.385381 14 6 0 0.980163 2.339979 -0.084464 15 6 0 0.081022 1.196011 0.481288 16 6 0 -0.288495 1.609789 1.917457 17 6 0 -3.687853 -0.153190 2.108689 18 6 0 -5.057832 -1.380124 0.459474 19 8 0 -0.885901 0.869851 -1.670736 20 16 0 2.943150 -1.915236 -0.432101 21 6 0 4.649532 -1.671139 0.215980 22 6 0 4.957109 -0.179504 0.265473 23 16 0 3.503011 0.652986 0.992765 24 1 0 -1.815346 -1.304028 -2.012823 25 1 0 -3.272355 -2.242334 -1.716729 26 1 0 -4.616520 -0.335608 -2.110793 27 1 0 -3.159649 0.581757 -2.499648 28 1 0 -4.653481 1.240674 -0.288414 29 1 0 -2.584851 2.028201 0.880913 30 1 0 -2.709151 2.494487 -0.805833 31 1 0 -1.367268 -1.216764 1.778711 32 1 0 0.525949 -2.332616 0.419103 33 1 0 -0.051523 -1.461773 -0.999088 34 1 0 1.057212 -0.376778 1.616689 35 1 0 1.444920 0.003863 -2.100361 36 1 0 3.135205 0.475303 -2.020293 37 1 0 1.110985 2.264387 -2.248679 38 1 0 2.612300 2.681733 -1.430608 39 1 0 1.699610 2.598378 0.697138 40 1 0 0.361014 3.235442 -0.220863 41 1 0 -0.779167 2.587772 1.945384 42 1 0 -0.938401 0.883689 2.406390 43 1 0 0.623001 1.687096 2.518171 44 1 0 -2.842062 0.490429 2.344147 45 1 0 -4.599157 0.384876 2.390716 46 1 0 -3.616592 -1.039929 2.747531 47 1 0 -5.184370 -1.792257 -0.542755 48 1 0 -5.060184 -2.220343 1.161388 49 1 0 -5.933555 -0.758573 0.677255 50 1 0 4.717127 -2.109996 1.214156 51 1 0 5.337453 -2.197544 -0.452317 52 1 0 5.817891 0.033886 0.905451 53 1 0 5.155149 0.219809 -0.732770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5055067 0.1481257 0.1399840 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 2532.7714499071 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 = 2532.6903286990 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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 -0.003290 -0.000095 -0.000034 Ang= -0.38 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= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2092 1482. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2517 199. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87831389 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 0.000137765 0.000171805 0.000135923 2 6 -0.000049867 -0.000043676 0.000003050 3 6 0.000219324 -0.000024213 -0.000165664 4 6 -0.000003914 -0.000059262 0.000098727 5 6 -0.000045591 0.000037481 0.000046970 6 6 -0.000100245 0.000041797 -0.000245296 7 6 0.000068064 -0.000132354 0.000119210 8 6 -0.000187185 -0.000094359 0.000002235 9 6 0.000211552 -0.000117135 0.000491272 10 6 -0.000428441 0.000015403 0.000168555 11 6 0.000402922 -0.000104644 -0.000160063 12 6 0.000034385 -0.000117080 -0.000154273 13 6 0.000075751 -0.000165952 0.000145584 14 6 -0.000054273 -0.000028389 -0.000185279 15 6 -0.000022967 0.000067442 0.000031774 16 6 -0.000119365 -0.000015083 0.000068541 17 6 -0.000015093 0.000067219 -0.000099463 18 6 0.000039273 -0.000051044 0.000143240 19 8 0.000014599 0.000002910 -0.000368899 20 16 -0.000123690 0.000055114 -0.000203220 21 6 0.000035651 0.000178967 0.000112072 22 6 -0.000115236 -0.000232483 -0.000232295 23 16 0.000138186 0.000187294 0.000140966 24 1 -0.000000508 0.000012337 -0.000066985 25 1 -0.000009182 0.000071793 -0.000016271 26 1 -0.000028228 0.000041143 -0.000027095 27 1 0.000028593 0.000063634 -0.000024594 28 1 -0.000002593 0.000056676 -0.000025668 29 1 -0.000112154 0.000042121 0.000121991 30 1 0.000032234 0.000013465 0.000007421 31 1 -0.000054670 -0.000000455 0.000017125 32 1 -0.000046642 0.000002560 -0.000040800 33 1 0.000048743 -0.000035113 -0.000014809 34 1 0.000087614 -0.000069815 0.000024747 35 1 -0.000156005 0.000046015 0.000074430 36 1 0.000052430 0.000049979 -0.000046201 37 1 0.000016813 -0.000071685 0.000012233 38 1 -0.000024555 0.000089011 0.000102517 39 1 0.000066943 -0.000000163 -0.000005658 40 1 0.000002883 0.000022716 0.000034602 41 1 0.000000554 0.000012500 -0.000000327 42 1 -0.000030600 -0.000067684 -0.000026631 43 1 0.000008264 0.000010480 0.000016668 44 1 0.000067090 0.000017362 -0.000045882 45 1 -0.000004908 0.000018650 0.000018235 46 1 0.000023781 -0.000009900 0.000010133 47 1 -0.000111025 0.000091526 0.000070917 48 1 -0.000010380 0.000026410 0.000005668 49 1 0.000015550 0.000043488 -0.000004682 50 1 0.000018642 -0.000028292 0.000029184 51 1 -0.000030263 -0.000024990 -0.000103557 52 1 -0.000017035 0.000004639 0.000033692 53 1 0.000057013 -0.000068166 -0.000024069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491272 RMS 0.000108690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391205 RMS 0.000065841 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 6 7 8 9 10 11 DE= -4.00D-05 DEPred=-4.97D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 9.2287D-01 3.0699D-01 Trust test= 8.04D-01 RLast= 1.02D-01 DXMaxT set to 5.49D-01 ITU= 1 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00211 0.00232 0.00253 0.00285 0.00330 Eigenvalues --- 0.00395 0.00427 0.00714 0.01018 0.01044 Eigenvalues --- 0.01167 0.01255 0.01520 0.01853 0.01952 Eigenvalues --- 0.02371 0.02753 0.02828 0.03033 0.03415 Eigenvalues --- 0.03504 0.03572 0.03764 0.03843 0.04057 Eigenvalues --- 0.04192 0.04403 0.04462 0.04605 0.04706 Eigenvalues --- 0.04765 0.04884 0.04959 0.05024 0.05125 Eigenvalues --- 0.05186 0.05198 0.05223 0.05464 0.05519 Eigenvalues --- 0.05563 0.05586 0.05598 0.05663 0.05762 Eigenvalues --- 0.05815 0.05865 0.06096 0.06266 0.06301 Eigenvalues --- 0.06882 0.07300 0.07438 0.07704 0.07966 Eigenvalues --- 0.08097 0.08161 0.08415 0.08458 0.08707 Eigenvalues --- 0.08882 0.08923 0.09112 0.09490 0.09918 Eigenvalues --- 0.10043 0.10058 0.10288 0.10625 0.10961 Eigenvalues --- 0.11113 0.11410 0.11713 0.12167 0.12367 Eigenvalues --- 0.12593 0.14256 0.15649 0.15908 0.15988 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16044 0.16202 0.16493 0.17056 0.18102 Eigenvalues --- 0.18988 0.20007 0.20126 0.20356 0.20825 Eigenvalues --- 0.20884 0.21513 0.22544 0.23824 0.24247 Eigenvalues --- 0.24551 0.25077 0.25256 0.25547 0.25901 Eigenvalues --- 0.26108 0.27028 0.27187 0.27471 0.27777 Eigenvalues --- 0.27902 0.28224 0.28689 0.28922 0.28973 Eigenvalues --- 0.29545 0.30135 0.30311 0.30769 0.32030 Eigenvalues --- 0.33357 0.33442 0.33737 0.33743 0.33782 Eigenvalues --- 0.33918 0.33930 0.33970 0.33983 0.34003 Eigenvalues --- 0.34034 0.34046 0.34054 0.34078 0.34090 Eigenvalues --- 0.34111 0.34137 0.34196 0.34220 0.34237 Eigenvalues --- 0.34268 0.34330 0.34354 0.34377 0.34546 Eigenvalues --- 0.34664 0.35044 0.35124 0.35227 0.35467 Eigenvalues --- 0.39482 0.54804 0.87220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.27050757D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72513 0.18623 0.08176 -0.00175 0.00864 Iteration 1 RMS(Cart)= 0.00482743 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86984 0.00004 -0.00003 0.00009 0.00006 2.86990 R2 2.88331 0.00001 -0.00013 0.00036 0.00023 2.88354 R3 2.53386 -0.00026 0.00012 -0.00039 -0.00028 2.53358 R4 2.94872 0.00006 -0.00007 -0.00024 -0.00031 2.94841 R5 2.05765 0.00003 0.00003 0.00008 0.00011 2.05776 R6 2.07194 -0.00006 -0.00003 -0.00007 -0.00010 2.07183 R7 2.93034 0.00008 -0.00019 0.00023 0.00004 2.93038 R8 2.06569 -0.00004 -0.00007 0.00007 0.00000 2.06569 R9 2.05931 0.00003 0.00000 0.00004 0.00005 2.05936 R10 2.97420 0.00012 0.00010 -0.00002 0.00009 2.97428 R11 2.95749 -0.00012 -0.00032 -0.00001 -0.00033 2.95716 R12 2.07290 -0.00001 0.00004 -0.00009 -0.00005 2.07285 R13 2.89321 -0.00001 -0.00003 0.00007 0.00004 2.89325 R14 2.92667 0.00009 0.00012 -0.00004 0.00008 2.92675 R15 2.91971 -0.00009 0.00010 -0.00023 -0.00013 2.91958 R16 2.05841 0.00010 -0.00005 0.00024 0.00019 2.05860 R17 2.07278 -0.00001 -0.00001 -0.00004 -0.00005 2.07273 R18 2.83364 -0.00013 -0.00011 -0.00001 -0.00013 2.83351 R19 2.05656 0.00004 0.00006 -0.00001 0.00005 2.05661 R20 2.95517 -0.00002 -0.00019 0.00037 0.00018 2.95535 R21 2.06658 -0.00005 0.00003 -0.00015 -0.00012 2.06646 R22 2.06261 0.00005 0.00000 0.00006 0.00007 2.06268 R23 2.93924 -0.00018 -0.00037 0.00058 0.00021 2.93945 R24 2.31632 0.00009 0.00015 -0.00012 0.00003 2.31636 R25 2.95796 0.00039 -0.00056 0.00207 0.00151 2.95948 R26 3.03351 -0.00005 0.00012 -0.00020 -0.00008 3.03343 R27 2.06934 -0.00007 0.00011 -0.00024 -0.00013 2.06921 R28 2.90340 -0.00006 -0.00005 -0.00027 -0.00033 2.90307 R29 3.58863 -0.00018 0.00008 -0.00076 -0.00068 3.58795 R30 3.53456 0.00007 -0.00034 0.00017 -0.00017 3.53439 R31 2.91703 -0.00024 0.00014 -0.00079 -0.00065 2.91639 R32 2.06756 -0.00002 0.00012 -0.00024 -0.00012 2.06744 R33 2.06561 0.00007 -0.00007 0.00029 0.00021 2.06582 R34 2.90430 0.00001 -0.00030 0.00062 0.00032 2.90462 R35 2.06368 0.00005 0.00002 0.00004 0.00006 2.06374 R36 2.06977 -0.00003 0.00000 -0.00004 -0.00004 2.06973 R37 2.95015 0.00008 -0.00024 0.00074 0.00050 2.95064 R38 2.06601 0.00000 0.00006 -0.00007 -0.00001 2.06600 R39 2.07337 -0.00004 -0.00005 -0.00001 -0.00006 2.07331 R40 2.90940 0.00008 -0.00007 0.00016 0.00010 2.90950 R41 2.06836 0.00000 0.00003 -0.00005 -0.00002 2.06833 R42 2.06028 -0.00001 0.00005 -0.00010 -0.00006 2.06022 R43 2.06807 0.00001 0.00000 0.00002 0.00002 2.06809 R44 2.05715 0.00005 0.00008 -0.00007 0.00000 2.05716 R45 2.06969 0.00001 -0.00002 0.00004 0.00002 2.06970 R46 2.06966 -0.00001 0.00004 -0.00006 -0.00002 2.06964 R47 2.06173 -0.00013 -0.00003 -0.00012 -0.00014 2.06159 R48 2.06893 0.00000 0.00001 -0.00002 -0.00001 2.06893 R49 2.07065 -0.00002 0.00002 -0.00007 -0.00004 2.07061 R50 3.48004 0.00002 -0.00019 0.00070 0.00052 3.48055 R51 2.87960 -0.00001 -0.00020 0.00043 0.00022 2.87982 R52 2.06449 0.00002 -0.00005 0.00010 0.00005 2.06454 R53 2.06747 -0.00004 0.00003 -0.00014 -0.00011 2.06736 R54 3.45173 -0.00014 0.00002 -0.00062 -0.00061 3.45113 R55 2.06668 0.00000 0.00000 -0.00001 0.00000 2.06668 R56 2.06591 0.00006 0.00001 0.00010 0.00011 2.06602 A1 1.85802 0.00005 0.00020 0.00044 0.00064 1.85866 A2 2.21517 -0.00004 -0.00039 -0.00002 -0.00041 2.21477 A3 2.15211 -0.00003 -0.00037 0.00008 -0.00028 2.15183 A4 1.80570 0.00005 0.00019 0.00020 0.00039 1.80609 A5 1.96633 -0.00002 0.00010 -0.00028 -0.00018 1.96615 A6 1.92134 -0.00002 -0.00013 0.00006 -0.00006 1.92128 A7 1.95418 -0.00005 -0.00003 -0.00045 -0.00048 1.95370 A8 1.94788 0.00002 -0.00019 0.00043 0.00025 1.94813 A9 1.86974 0.00002 0.00005 0.00005 0.00009 1.86983 A10 1.81346 -0.00005 0.00007 -0.00012 -0.00005 1.81340 A11 1.94652 0.00000 0.00012 0.00006 0.00017 1.94669 A12 1.94499 0.00003 -0.00029 0.00021 -0.00008 1.94491 A13 1.92464 -0.00001 0.00026 -0.00040 -0.00014 1.92450 A14 1.95137 0.00002 -0.00026 0.00018 -0.00009 1.95128 A15 1.88345 0.00001 0.00011 0.00006 0.00017 1.88362 A16 1.78946 0.00008 0.00056 0.00039 0.00096 1.79041 A17 1.95117 -0.00006 -0.00049 -0.00016 -0.00065 1.95052 A18 1.95402 0.00008 0.00016 0.00020 0.00036 1.95438 A19 1.98310 -0.00003 -0.00030 -0.00060 -0.00090 1.98220 A20 1.92505 0.00000 -0.00010 0.00041 0.00031 1.92536 A21 1.86304 -0.00005 0.00018 -0.00022 -0.00005 1.86299 A22 1.66105 0.00000 0.00027 -0.00006 0.00021 1.66126 A23 2.03943 0.00000 -0.00025 -0.00028 -0.00054 2.03890 A24 1.97119 0.00001 0.00023 0.00014 0.00037 1.97155 A25 1.99815 -0.00007 -0.00018 -0.00075 -0.00094 1.99721 A26 1.92959 0.00010 0.00003 0.00086 0.00089 1.93047 A27 1.86156 -0.00002 -0.00005 0.00013 0.00008 1.86165 A28 2.04883 -0.00007 -0.00026 -0.00087 -0.00113 2.04769 A29 1.91403 -0.00012 -0.00019 -0.00001 -0.00020 1.91383 A30 1.85744 0.00010 -0.00002 0.00051 0.00049 1.85793 A31 1.94942 0.00014 0.00023 0.00027 0.00050 1.94992 A32 1.81721 -0.00006 0.00019 -0.00017 0.00001 1.81722 A33 1.86301 0.00002 0.00010 0.00041 0.00051 1.86351 A34 2.21783 -0.00005 -0.00011 -0.00027 -0.00039 2.21744 A35 2.05801 -0.00003 0.00007 -0.00012 -0.00006 2.05795 A36 1.99637 0.00008 -0.00002 0.00035 0.00033 1.99671 A37 1.91588 -0.00002 -0.00027 0.00070 0.00044 1.91632 A38 1.93478 -0.00001 0.00015 -0.00061 -0.00046 1.93432 A39 1.93755 0.00003 0.00014 -0.00001 0.00013 1.93768 A40 1.87295 0.00000 0.00028 -0.00055 -0.00027 1.87268 A41 1.92598 0.00000 -0.00043 0.00058 0.00016 1.92614 A42 1.87534 0.00000 0.00014 -0.00015 -0.00001 1.87532 A43 2.15598 -0.00017 -0.00029 -0.00023 -0.00052 2.15546 A44 2.06684 0.00010 0.00022 -0.00069 -0.00047 2.06638 A45 2.04788 0.00004 -0.00013 0.00059 0.00046 2.04834 A46 1.95844 0.00006 -0.00055 0.00135 0.00080 1.95924 A47 1.98591 -0.00003 -0.00003 -0.00004 -0.00007 1.98584 A48 1.83580 -0.00004 -0.00004 -0.00015 -0.00018 1.83561 A49 1.97575 -0.00007 -0.00036 -0.00029 -0.00065 1.97510 A50 1.85102 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0.00107 0.77840 D155 0.90705 0.00001 0.00075 -0.00039 0.00036 0.90741 D156 3.02543 -0.00003 0.00022 0.00058 0.00080 3.02623 D157 -1.20257 0.00004 0.00057 0.00038 0.00095 -1.20162 D158 -1.00051 0.00003 -0.00170 -0.00237 -0.00407 -1.00459 D159 1.13415 -0.00001 -0.00180 -0.00253 -0.00433 1.12981 D160 -3.07038 0.00002 -0.00189 -0.00220 -0.00409 -3.07446 D161 3.08850 0.00002 -0.00160 -0.00288 -0.00448 3.08401 D162 -1.06002 -0.00002 -0.00170 -0.00304 -0.00475 -1.06477 D163 1.01863 0.00001 -0.00179 -0.00271 -0.00450 1.01414 D164 0.98737 -0.00007 -0.00183 -0.00259 -0.00442 0.98295 D165 3.12203 -0.00011 -0.00193 -0.00275 -0.00468 3.11735 D166 -1.08250 -0.00008 -0.00202 -0.00242 -0.00444 -1.08693 D167 -0.31976 -0.00002 0.00048 0.00565 0.00614 -0.31362 D168 1.78940 0.00003 0.00055 0.00582 0.00638 1.79578 D169 -2.43180 0.00008 0.00068 0.00597 0.00665 -2.42515 D170 0.78926 0.00007 0.00126 -0.00325 -0.00197 0.78729 D171 2.84649 0.00001 0.00066 -0.00278 -0.00211 2.84437 D172 -1.31250 0.00001 0.00156 -0.00384 -0.00228 -1.31478 D173 -1.30331 0.00006 0.00089 -0.00242 -0.00153 -1.30484 D174 0.75391 -0.00001 0.00029 -0.00195 -0.00167 0.75225 D175 2.87811 -0.00001 0.00119 -0.00302 -0.00183 2.87628 D176 2.86201 0.00003 0.00033 -0.00190 -0.00156 2.86045 D177 -1.36395 -0.00004 -0.00027 -0.00143 -0.00170 -1.36565 D178 0.76025 -0.00004 0.00063 -0.00250 -0.00187 0.75838 D179 -0.87743 -0.00010 -0.00247 -0.00086 -0.00334 -0.88077 D180 -2.97849 0.00000 -0.00236 -0.00042 -0.00279 -2.98127 D181 1.23994 -0.00007 -0.00273 -0.00043 -0.00316 1.23678 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.029478 0.001800 NO RMS Displacement 0.004827 0.001200 NO Predicted change in Energy=-8.326811D-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 -2.532607 -1.249685 0.049407 2 6 0 -2.747391 -1.316445 -1.452530 3 6 0 -3.620491 -0.058386 -1.751377 4 6 0 -3.731442 0.652884 -0.377906 5 6 0 -3.759408 -0.554013 0.631971 6 6 0 -2.542138 1.641426 -0.138877 7 6 0 -1.365150 -1.350571 0.700849 8 6 0 0.003777 -1.431378 0.094381 9 6 0 -1.124477 1.146377 -0.502351 10 6 0 0.860419 -0.206824 0.555281 11 6 0 2.262734 -0.168273 -0.140892 12 6 0 2.176512 0.546072 -1.498210 13 6 0 1.736900 2.021137 -1.385741 14 6 0 0.980175 2.336796 -0.085636 15 6 0 0.079825 1.193851 0.480985 16 6 0 -0.291348 1.609474 1.916248 17 6 0 -3.688087 -0.147748 2.106403 18 6 0 -5.059518 -1.378070 0.460734 19 8 0 -0.885854 0.869623 -1.672378 20 16 0 2.946357 -1.916645 -0.425093 21 6 0 4.656330 -1.663431 0.210683 22 6 0 4.955997 -0.170025 0.258867 23 16 0 3.501333 0.653716 0.994139 24 1 0 -1.812539 -1.304820 -2.010794 25 1 0 -3.270155 -2.243093 -1.717222 26 1 0 -4.613161 -0.336064 -2.115250 27 1 0 -3.154909 0.580448 -2.501520 28 1 0 -4.653277 1.241379 -0.293654 29 1 0 -2.585700 2.027786 0.878740 30 1 0 -2.707639 2.494194 -0.808549 31 1 0 -1.371274 -1.217315 1.780956 32 1 0 0.523208 -2.334751 0.425890 33 1 0 -0.052152 -1.467173 -0.995121 34 1 0 1.055200 -0.377511 1.619193 35 1 0 1.442829 -0.001958 -2.096792 36 1 0 3.134080 0.468035 -2.019778 37 1 0 1.113745 2.259661 -2.250285 38 1 0 2.614533 2.674918 -1.429515 39 1 0 1.699581 2.595270 0.695970 40 1 0 0.361757 3.232564 -0.223104 41 1 0 -0.777768 2.589604 1.942782 42 1 0 -0.945813 0.886424 2.403550 43 1 0 0.618992 1.682865 2.519224 44 1 0 -2.841081 0.495046 2.339741 45 1 0 -4.598435 0.392499 2.387377 46 1 0 -3.617991 -1.033006 2.747403 47 1 0 -5.187072 -1.792535 -0.540321 48 1 0 -5.061966 -2.216537 1.164734 49 1 0 -5.934622 -0.755378 0.677631 50 1 0 4.733126 -2.102917 1.207942 51 1 0 5.342845 -2.184913 -0.462805 52 1 0 5.819011 0.047491 0.894431 53 1 0 5.146763 0.230667 -0.740301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5060169 0.1480834 0.1399764 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 2532.8874098772 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 = 2532.8062591478 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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 0.000577 0.000102 -0.000091 Ang= 0.07 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= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2957 2012. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1825 231. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87832098 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.000031926 0.000062270 0.000013427 2 6 -0.000047882 -0.000070513 0.000058144 3 6 0.000045173 -0.000069382 -0.000022847 4 6 0.000003231 -0.000041035 0.000053959 5 6 -0.000009851 -0.000034548 0.000034455 6 6 -0.000106183 0.000080034 -0.000124002 7 6 0.000090060 0.000036719 0.000036524 8 6 0.000049995 -0.000020683 -0.000071724 9 6 0.000110267 0.000033868 -0.000001181 10 6 -0.000211048 0.000058102 0.000027470 11 6 0.000236866 -0.000063102 -0.000022611 12 6 -0.000036363 -0.000087398 -0.000106073 13 6 0.000006483 -0.000113502 0.000034497 14 6 -0.000091631 -0.000050852 -0.000086368 15 6 0.000051301 0.000032422 -0.000001059 16 6 -0.000030591 0.000028379 0.000004774 17 6 -0.000027104 0.000050001 -0.000014351 18 6 0.000040922 0.000001921 0.000035369 19 8 0.000119143 0.000102958 -0.000138722 20 16 -0.000223768 -0.000118427 0.000029766 21 6 0.000051952 0.000096999 0.000083795 22 6 -0.000090428 -0.000072155 -0.000095778 23 16 0.000055938 0.000170031 0.000054994 24 1 -0.000015078 -0.000011789 -0.000007312 25 1 -0.000021219 0.000029267 0.000007083 26 1 -0.000024509 0.000027566 0.000019477 27 1 -0.000009467 0.000037575 0.000019350 28 1 -0.000011938 0.000024871 0.000015761 29 1 -0.000033485 -0.000023940 0.000035609 30 1 0.000025241 0.000018783 0.000019926 31 1 -0.000003817 0.000008677 0.000009894 32 1 0.000079649 0.000028185 0.000005091 33 1 0.000030368 -0.000009327 -0.000019952 34 1 0.000083458 -0.000015650 0.000025025 35 1 -0.000084938 -0.000003870 0.000052746 36 1 -0.000033776 -0.000030137 -0.000032661 37 1 -0.000012822 -0.000029655 0.000002582 38 1 -0.000034956 0.000048904 0.000034048 39 1 0.000005659 -0.000032068 0.000002067 40 1 0.000011809 -0.000016160 0.000032880 41 1 -0.000015119 -0.000012541 -0.000002620 42 1 0.000032731 0.000005174 -0.000027263 43 1 -0.000002045 0.000001104 -0.000009076 44 1 -0.000002239 -0.000030654 0.000035839 45 1 0.000004386 0.000011896 0.000021864 46 1 0.000004736 0.000003682 0.000016464 47 1 -0.000008568 0.000025380 0.000004466 48 1 0.000001445 0.000019564 0.000005579 49 1 0.000002385 0.000026587 0.000000496 50 1 0.000012126 -0.000030147 -0.000028345 51 1 -0.000006070 -0.000061954 -0.000039533 52 1 -0.000011857 -0.000003301 0.000004835 53 1 0.000019508 -0.000018127 0.000013224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236866 RMS 0.000057166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242478 RMS 0.000051784 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 6 7 8 9 10 11 12 DE= -7.09D-06 DEPred=-8.33D-06 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 9.2287D-01 1.0018D-01 Trust test= 8.52D-01 RLast= 3.34D-02 DXMaxT set to 5.49D-01 ITU= 1 1 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00202 0.00233 0.00254 0.00282 0.00302 Eigenvalues --- 0.00400 0.00425 0.00719 0.01016 0.01069 Eigenvalues --- 0.01187 0.01251 0.01521 0.01878 0.01980 Eigenvalues --- 0.02314 0.02749 0.02929 0.03052 0.03454 Eigenvalues --- 0.03537 0.03573 0.03778 0.03928 0.04057 Eigenvalues --- 0.04206 0.04375 0.04466 0.04659 0.04707 Eigenvalues --- 0.04762 0.04895 0.04960 0.05067 0.05174 Eigenvalues --- 0.05199 0.05219 0.05362 0.05465 0.05488 Eigenvalues --- 0.05572 0.05584 0.05604 0.05707 0.05722 Eigenvalues --- 0.05822 0.05860 0.06073 0.06223 0.06390 Eigenvalues --- 0.06878 0.07332 0.07404 0.07799 0.08057 Eigenvalues --- 0.08114 0.08166 0.08433 0.08540 0.08668 Eigenvalues --- 0.08880 0.08934 0.09022 0.09491 0.09947 Eigenvalues --- 0.10034 0.10057 0.10271 0.10544 0.10942 Eigenvalues --- 0.11117 0.11371 0.11846 0.12200 0.12519 Eigenvalues --- 0.12776 0.14924 0.15615 0.15900 0.15985 Eigenvalues --- 0.15994 0.16000 0.16000 0.16005 0.16030 Eigenvalues --- 0.16039 0.16179 0.16556 0.17057 0.18144 Eigenvalues --- 0.18988 0.19976 0.20139 0.20412 0.20714 Eigenvalues --- 0.20947 0.21333 0.22583 0.24093 0.24503 Eigenvalues --- 0.24882 0.25142 0.25375 0.25564 0.25919 Eigenvalues --- 0.26231 0.27062 0.27311 0.27763 0.27821 Eigenvalues --- 0.28208 0.28688 0.28804 0.28967 0.29085 Eigenvalues --- 0.29607 0.29945 0.30403 0.32014 0.32728 Eigenvalues --- 0.33358 0.33388 0.33733 0.33745 0.33767 Eigenvalues --- 0.33925 0.33968 0.33971 0.33987 0.34012 Eigenvalues --- 0.34033 0.34050 0.34077 0.34087 0.34106 Eigenvalues --- 0.34119 0.34171 0.34206 0.34224 0.34267 Eigenvalues --- 0.34321 0.34354 0.34357 0.34512 0.34627 Eigenvalues --- 0.34964 0.35042 0.35125 0.35306 0.35705 Eigenvalues --- 0.39459 0.54697 0.87267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.17198083D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78937 0.14629 0.05602 -0.03071 0.03904 Iteration 1 RMS(Cart)= 0.00438266 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86990 0.00001 -0.00003 0.00003 0.00001 2.86991 R2 2.88354 0.00004 -0.00006 0.00004 -0.00002 2.88352 R3 2.53358 0.00000 0.00005 -0.00018 -0.00012 2.53346 R4 2.94841 -0.00003 0.00000 -0.00007 -0.00006 2.94835 R5 2.05776 -0.00001 0.00000 0.00003 0.00003 2.05778 R6 2.07183 -0.00002 0.00000 -0.00006 -0.00006 2.07177 R7 2.93038 0.00002 -0.00004 0.00020 0.00016 2.93054 R8 2.06569 -0.00001 -0.00001 0.00001 0.00000 2.06569 R9 2.05936 -0.00002 0.00000 -0.00004 -0.00004 2.05932 R10 2.97428 0.00009 0.00000 0.00011 0.00011 2.97440 R11 2.95716 0.00016 0.00002 0.00041 0.00043 2.95759 R12 2.07285 0.00000 0.00001 -0.00004 -0.00003 2.07283 R13 2.89325 0.00002 0.00000 0.00007 0.00007 2.89332 R14 2.92675 -0.00003 0.00002 -0.00015 -0.00013 2.92661 R15 2.91958 0.00009 0.00007 0.00028 0.00035 2.91993 R16 2.05860 0.00000 -0.00003 0.00007 0.00005 2.05865 R17 2.07273 -0.00002 0.00000 -0.00010 -0.00010 2.07263 R18 2.83351 -0.00005 -0.00004 -0.00015 -0.00020 2.83332 R19 2.05661 0.00001 0.00001 0.00004 0.00005 2.05666 R20 2.95535 -0.00005 -0.00010 0.00001 -0.00009 2.95526 R21 2.06646 0.00006 0.00003 0.00000 0.00004 2.06649 R22 2.06268 0.00002 0.00000 0.00008 0.00007 2.06275 R23 2.93945 -0.00016 -0.00016 0.00019 0.00004 2.93948 R24 2.31636 0.00005 0.00005 -0.00009 -0.00003 2.31632 R25 2.95948 -0.00022 -0.00040 0.00095 0.00054 2.96002 R26 3.03343 0.00000 0.00006 -0.00025 -0.00018 3.03325 R27 2.06921 -0.00002 0.00004 -0.00017 -0.00013 2.06908 R28 2.90307 0.00006 0.00009 -0.00007 0.00003 2.90310 R29 3.58795 -0.00014 0.00013 -0.00095 -0.00081 3.58714 R30 3.53439 0.00011 0.00006 0.00014 0.00020 3.53459 R31 2.91639 -0.00002 0.00012 -0.00060 -0.00048 2.91591 R32 2.06744 0.00002 0.00006 -0.00010 -0.00004 2.06740 R33 2.06582 -0.00002 -0.00006 0.00012 0.00006 2.06589 R34 2.90462 0.00000 -0.00017 0.00027 0.00010 2.90472 R35 2.06374 0.00002 0.00000 0.00004 0.00004 2.06379 R36 2.06973 -0.00001 0.00001 -0.00004 -0.00003 2.06970 R37 2.95064 -0.00004 -0.00017 0.00025 0.00008 2.95073 R38 2.06600 -0.00003 0.00002 -0.00008 -0.00006 2.06594 R39 2.07331 -0.00003 0.00000 -0.00011 -0.00010 2.07321 R40 2.90950 0.00002 -0.00001 0.00003 0.00003 2.90952 R41 2.06833 0.00002 0.00002 -0.00002 0.00000 2.06833 R42 2.06022 -0.00004 0.00002 -0.00016 -0.00014 2.06008 R43 2.06809 0.00000 0.00000 0.00000 -0.00001 2.06809 R44 2.05716 -0.00005 0.00001 -0.00016 -0.00015 2.05701 R45 2.06970 0.00000 0.00000 -0.00001 -0.00001 2.06969 R46 2.06964 0.00000 0.00001 -0.00002 -0.00001 2.06963 R47 2.06159 -0.00002 0.00002 -0.00006 -0.00005 2.06154 R48 2.06893 0.00000 0.00001 -0.00003 -0.00002 2.06890 R49 2.07061 0.00000 0.00001 -0.00004 -0.00002 2.07058 R50 3.48055 0.00001 -0.00023 0.00067 0.00044 3.48099 R51 2.87982 0.00005 -0.00010 0.00044 0.00033 2.88015 R52 2.06454 -0.00002 -0.00001 -0.00002 -0.00003 2.06451 R53 2.06736 -0.00001 0.00003 -0.00010 -0.00007 2.06728 R54 3.45113 -0.00007 0.00012 -0.00060 -0.00048 3.45065 R55 2.06668 0.00000 0.00000 0.00000 0.00001 2.06669 R56 2.06602 -0.00001 -0.00002 0.00005 0.00003 2.06605 A1 1.85866 -0.00005 -0.00002 -0.00041 -0.00044 1.85823 A2 2.21477 0.00000 -0.00010 0.00021 0.00011 2.21488 A3 2.15183 0.00005 -0.00002 0.00064 0.00063 2.15246 A4 1.80609 0.00004 -0.00003 0.00007 0.00004 1.80613 A5 1.96615 0.00000 0.00006 -0.00020 -0.00014 1.96602 A6 1.92128 -0.00002 -0.00003 0.00000 -0.00004 1.92124 A7 1.95370 -0.00003 0.00007 -0.00041 -0.00034 1.95336 A8 1.94813 0.00001 -0.00007 0.00041 0.00033 1.94846 A9 1.86983 0.00001 0.00000 0.00014 0.00014 1.86998 A10 1.81340 0.00001 0.00005 -0.00016 -0.00012 1.81328 A11 1.94669 -0.00001 -0.00003 0.00006 0.00003 1.94673 A12 1.94491 0.00000 -0.00005 0.00014 0.00009 1.94500 A13 1.92450 -0.00002 0.00008 -0.00046 -0.00038 1.92412 A14 1.95128 0.00000 -0.00004 0.00010 0.00006 1.95134 A15 1.88362 0.00002 -0.00001 0.00031 0.00030 1.88392 A16 1.79041 -0.00003 0.00001 0.00004 0.00004 1.79046 A17 1.95052 0.00007 0.00006 0.00025 0.00030 1.95082 A18 1.95438 -0.00001 -0.00006 0.00003 -0.00003 1.95435 A19 1.98220 0.00000 0.00012 -0.00001 0.00011 1.98231 A20 1.92536 0.00001 -0.00013 0.00003 -0.00010 1.92526 A21 1.86299 -0.00003 0.00000 -0.00031 -0.00031 1.86268 A22 1.66126 0.00000 0.00003 -0.00027 -0.00024 1.66102 A23 2.03890 0.00003 0.00009 0.00013 0.00021 2.03911 A24 1.97155 -0.00002 -0.00001 -0.00024 -0.00025 1.97130 A25 1.99721 -0.00002 0.00007 -0.00011 -0.00004 1.99717 A26 1.93047 0.00003 -0.00013 0.00031 0.00018 1.93066 A27 1.86165 -0.00002 -0.00005 0.00015 0.00010 1.86175 A28 2.04769 0.00001 0.00024 -0.00006 0.00018 2.04787 A29 1.91383 -0.00007 -0.00005 -0.00032 -0.00037 1.91346 A30 1.85793 0.00004 -0.00007 0.00007 0.00000 1.85793 A31 1.94992 0.00004 -0.00006 0.00048 0.00042 1.95034 A32 1.81722 -0.00003 0.00000 -0.00046 -0.00046 1.81676 A33 1.86351 0.00001 -0.00008 0.00031 0.00022 1.86374 A34 2.21744 -0.00004 -0.00006 -0.00047 -0.00052 2.21692 A35 2.05795 0.00002 0.00007 0.00006 0.00013 2.05808 A36 1.99671 0.00002 -0.00002 0.00039 0.00037 1.99708 A37 1.91632 -0.00003 -0.00014 0.00073 0.00059 1.91690 A38 1.93432 0.00003 0.00011 0.00002 0.00013 1.93445 A39 1.93768 0.00003 0.00001 -0.00002 -0.00001 1.93767 A40 1.87268 -0.00002 0.00014 -0.00073 -0.00059 1.87210 A41 1.92614 0.00000 -0.00014 0.00019 0.00006 1.92619 A42 1.87532 -0.00001 0.00002 -0.00024 -0.00022 1.87510 A43 2.15546 0.00009 0.00001 0.00021 0.00022 2.15568 A44 2.06638 0.00015 0.00026 -0.00025 0.00001 2.06639 A45 2.04834 -0.00024 -0.00011 -0.00013 -0.00024 2.04810 A46 1.95924 -0.00024 -0.00031 -0.00123 -0.00155 1.95769 A47 1.98584 0.00013 0.00011 0.00022 0.00033 1.98617 A48 1.83561 0.00000 -0.00003 0.00023 0.00021 1.83582 A49 1.97510 0.00005 -0.00005 0.00036 0.00030 1.97540 A50 1.85092 0.00004 0.00019 -0.00006 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0.00097 0.90838 D156 3.02623 -0.00006 0.00052 0.00013 0.00065 3.02688 D157 -1.20162 0.00000 0.00070 0.00030 0.00100 -1.20062 D158 -1.00459 0.00002 0.00069 0.00042 0.00111 -1.00348 D159 1.12981 0.00001 0.00068 0.00038 0.00106 1.13087 D160 -3.07446 0.00001 0.00063 0.00053 0.00116 -3.07330 D161 3.08401 0.00006 0.00069 0.00004 0.00073 3.08474 D162 -1.06477 0.00005 0.00067 0.00000 0.00068 -1.06409 D163 1.01414 0.00006 0.00063 0.00015 0.00078 1.01492 D164 0.98295 -0.00005 0.00061 -0.00015 0.00046 0.98340 D165 3.11735 -0.00006 0.00059 -0.00019 0.00040 3.11775 D166 -1.08693 -0.00005 0.00055 -0.00004 0.00051 -1.08642 D167 -0.31362 0.00003 -0.00217 0.00574 0.00357 -0.31005 D168 1.79578 0.00002 -0.00216 0.00594 0.00379 1.79957 D169 -2.42515 0.00004 -0.00218 0.00627 0.00409 -2.42106 D170 0.78729 0.00003 0.00106 -0.00253 -0.00146 0.78583 D171 2.84437 0.00000 0.00093 -0.00254 -0.00161 2.84277 D172 -1.31478 0.00000 0.00116 -0.00310 -0.00194 -1.31672 D173 -1.30484 0.00003 0.00082 -0.00203 -0.00121 -1.30605 D174 0.75225 0.00000 0.00070 -0.00205 -0.00135 0.75089 D175 2.87628 0.00000 0.00093 -0.00261 -0.00169 2.87459 D176 2.86045 0.00000 0.00069 -0.00216 -0.00147 2.85898 D177 -1.36565 -0.00003 0.00056 -0.00217 -0.00161 -1.36726 D178 0.75838 -0.00003 0.00079 -0.00273 -0.00194 0.75644 D179 -0.88077 -0.00004 0.00061 -0.00184 -0.00124 -0.88201 D180 -2.98127 -0.00001 0.00054 -0.00137 -0.00085 -2.98212 D181 1.23678 -0.00004 0.00053 -0.00159 -0.00107 1.23571 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.027201 0.001800 NO RMS Displacement 0.004383 0.001200 NO Predicted change in Energy=-3.551983D-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 -2.531196 -1.249510 0.053816 2 6 0 -2.743555 -1.322799 -1.448165 3 6 0 -3.615599 -0.065739 -1.754040 4 6 0 -3.730102 0.650515 -0.383360 5 6 0 -3.759920 -0.552709 0.630929 6 6 0 -2.542046 1.641049 -0.144877 7 6 0 -1.364904 -1.347414 0.707666 8 6 0 0.004738 -1.429600 0.103258 9 6 0 -1.123002 1.146734 -0.504725 10 6 0 0.860560 -0.202898 0.559785 11 6 0 2.262205 -0.167434 -0.138543 12 6 0 2.174564 0.544398 -1.497107 13 6 0 1.737831 2.020230 -1.386967 14 6 0 0.979984 2.339022 -0.088217 15 6 0 0.079562 1.197174 0.480617 16 6 0 -0.293817 1.616920 1.914121 17 6 0 -3.692726 -0.140893 2.104052 18 6 0 -5.058730 -1.378602 0.459308 19 8 0 -0.881803 0.868098 -1.673758 20 16 0 2.940619 -1.917760 -0.420319 21 6 0 4.654218 -1.666024 0.206901 22 6 0 4.955373 -0.172698 0.253772 23 16 0 3.504466 0.652612 0.994062 24 1 0 -1.807716 -1.313568 -2.004846 25 1 0 -3.265919 -2.250554 -1.709618 26 1 0 -4.607497 -0.344570 -2.119132 27 1 0 -3.147953 0.570274 -2.505264 28 1 0 -4.652438 1.238798 -0.303407 29 1 0 -2.588245 2.030064 0.871638 30 1 0 -2.707058 2.491658 -0.817323 31 1 0 -1.372869 -1.210166 1.787285 32 1 0 0.524677 -2.331072 0.439180 33 1 0 -0.049844 -1.470295 -0.986179 34 1 0 1.056545 -0.370061 1.623963 35 1 0 1.438066 -0.003657 -2.092159 36 1 0 3.130707 0.463349 -2.020894 37 1 0 1.116719 2.259098 -2.252914 38 1 0 2.617118 2.671842 -1.429465 39 1 0 1.698835 2.599336 0.693243 40 1 0 0.361332 3.234172 -0.228202 41 1 0 -0.781291 2.596620 1.936906 42 1 0 -0.948118 0.894768 2.402807 43 1 0 0.615732 1.693205 2.517928 44 1 0 -2.846459 0.502822 2.337171 45 1 0 -4.603951 0.400223 2.380458 46 1 0 -3.624317 -1.023748 2.748533 47 1 0 -5.183396 -1.796523 -0.540647 48 1 0 -5.062003 -2.214597 1.166218 49 1 0 -5.934864 -0.755924 0.671983 50 1 0 4.735357 -2.106032 1.203567 51 1 0 5.337145 -2.187414 -0.470235 52 1 0 5.820838 0.043744 0.886370 53 1 0 5.143305 0.227461 -0.746163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5057530 0.1481584 0.1400100 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 2532.9379487932 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 = 2532.8567960507 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 0.999999 0.001071 0.000124 0.000084 Ang= 0.12 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= 26605452. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2005 739. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2521 198. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87832061 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000017263 -0.000045781 0.000091831 2 6 0.000043919 0.000043963 -0.000111689 3 6 -0.000044348 -0.000029035 0.000040367 4 6 -0.000013051 -0.000024203 -0.000007959 5 6 0.000036555 0.000039801 -0.000008346 6 6 -0.000028927 0.000038427 -0.000049263 7 6 0.000044547 0.000040784 0.000011571 8 6 -0.000037276 0.000008132 0.000032025 9 6 0.000002861 0.000046764 0.000084403 10 6 -0.000042811 -0.000042636 -0.000120306 11 6 0.000077182 0.000005999 0.000087488 12 6 -0.000017785 -0.000014980 -0.000020658 13 6 0.000021480 -0.000006596 -0.000012850 14 6 0.000003148 0.000005648 0.000043560 15 6 0.000043683 0.000022583 -0.000034026 16 6 -0.000000645 -0.000025612 -0.000008740 17 6 0.000010304 0.000000114 0.000017996 18 6 -0.000006985 0.000013652 0.000007884 19 8 0.000006610 -0.000037202 0.000042732 20 16 0.000041864 -0.000000788 0.000009181 21 6 0.000035416 -0.000007772 -0.000001588 22 6 -0.000006414 0.000039892 -0.000016679 23 16 -0.000074695 -0.000067899 -0.000068600 24 1 0.000016250 -0.000020467 -0.000011986 25 1 -0.000006792 0.000016088 -0.000004719 26 1 0.000000011 0.000005960 0.000003553 27 1 -0.000013925 0.000026049 0.000020046 28 1 -0.000022743 0.000007950 0.000012351 29 1 0.000010266 -0.000008676 0.000006466 30 1 -0.000012941 -0.000000562 0.000003838 31 1 -0.000008467 -0.000000499 -0.000004264 32 1 0.000021751 -0.000021366 0.000015228 33 1 -0.000006392 0.000001456 -0.000028986 34 1 0.000012767 0.000016404 0.000008693 35 1 -0.000018362 -0.000000783 -0.000004382 36 1 -0.000052310 -0.000037769 -0.000033256 37 1 -0.000003810 -0.000001866 -0.000013860 38 1 -0.000016305 -0.000001974 -0.000018992 39 1 0.000017139 0.000029117 -0.000000320 40 1 0.000001073 -0.000002920 0.000004701 41 1 -0.000011752 -0.000012112 0.000000145 42 1 -0.000000889 -0.000004452 0.000032144 43 1 -0.000004509 0.000001449 0.000001605 44 1 0.000024413 0.000021064 -0.000013419 45 1 0.000002599 0.000017546 0.000013487 46 1 0.000014471 0.000014454 0.000012323 47 1 -0.000023379 0.000015613 0.000016215 48 1 -0.000000185 0.000010782 0.000014143 49 1 -0.000006308 0.000010016 0.000014365 50 1 0.000005251 -0.000019747 -0.000048561 51 1 0.000012676 -0.000048965 0.000000841 52 1 0.000003499 -0.000009879 -0.000021845 53 1 -0.000010463 -0.000005169 0.000016113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120306 RMS 0.000030189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111772 RMS 0.000020352 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= 3.66D-07 DEPred=-3.55D-06 R=-1.03D-01 Trust test=-1.03D-01 RLast= 2.56D-02 DXMaxT set to 2.74D-01 ITU= -1 1 1 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00195 0.00232 0.00264 0.00279 0.00293 Eigenvalues --- 0.00404 0.00460 0.00728 0.00997 0.01080 Eigenvalues --- 0.01206 0.01252 0.01525 0.01880 0.02060 Eigenvalues --- 0.02273 0.02745 0.02940 0.03048 0.03483 Eigenvalues --- 0.03523 0.03617 0.03856 0.03909 0.04085 Eigenvalues --- 0.04206 0.04405 0.04461 0.04670 0.04716 Eigenvalues --- 0.04762 0.04894 0.04971 0.05068 0.05174 Eigenvalues --- 0.05204 0.05211 0.05330 0.05447 0.05473 Eigenvalues --- 0.05581 0.05586 0.05609 0.05705 0.05787 Eigenvalues --- 0.05823 0.05858 0.06094 0.06237 0.06372 Eigenvalues --- 0.06877 0.07229 0.07407 0.07797 0.08067 Eigenvalues --- 0.08105 0.08222 0.08421 0.08544 0.08575 Eigenvalues --- 0.08882 0.08934 0.08980 0.09516 0.10016 Eigenvalues --- 0.10044 0.10099 0.10267 0.10679 0.10931 Eigenvalues --- 0.11123 0.11400 0.11855 0.12226 0.12615 Eigenvalues --- 0.12784 0.14929 0.15631 0.15895 0.15980 Eigenvalues --- 0.15997 0.15999 0.16000 0.16006 0.16023 Eigenvalues --- 0.16041 0.16164 0.16649 0.17049 0.18075 Eigenvalues --- 0.19029 0.20082 0.20321 0.20459 0.20634 Eigenvalues --- 0.21011 0.21388 0.22663 0.24138 0.24500 Eigenvalues --- 0.24866 0.25127 0.25400 0.25582 0.25930 Eigenvalues --- 0.26280 0.27100 0.27311 0.27764 0.27815 Eigenvalues --- 0.28224 0.28701 0.28782 0.28990 0.29038 Eigenvalues --- 0.29561 0.29893 0.30411 0.32028 0.33111 Eigenvalues --- 0.33264 0.33389 0.33731 0.33742 0.33794 Eigenvalues --- 0.33932 0.33970 0.33977 0.33988 0.34025 Eigenvalues --- 0.34036 0.34056 0.34077 0.34088 0.34104 Eigenvalues --- 0.34144 0.34201 0.34213 0.34246 0.34262 Eigenvalues --- 0.34329 0.34354 0.34361 0.34494 0.34624 Eigenvalues --- 0.34983 0.35125 0.35132 0.35283 0.35863 Eigenvalues --- 0.39630 0.54682 0.87263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.30123113D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78304 0.25557 -0.02719 -0.00534 -0.00607 Iteration 1 RMS(Cart)= 0.00170674 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000142 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 2.86991 0.00003 0.00000 0.00018 0.00018 2.87009 R2 2.88352 -0.00001 0.00002 0.00004 0.00006 2.88358 R3 2.53346 0.00000 0.00001 0.00003 0.00004 2.53350 R4 2.94835 0.00001 0.00001 -0.00012 -0.00011 2.94824 R5 2.05778 0.00002 0.00000 0.00004 0.00003 2.05782 R6 2.07177 -0.00002 0.00001 -0.00005 -0.00004 2.07173 R7 2.93054 0.00000 -0.00002 -0.00007 -0.00009 2.93044 R8 2.06569 -0.00001 0.00000 -0.00002 -0.00002 2.06567 R9 2.05932 -0.00002 0.00001 -0.00006 -0.00004 2.05927 R10 2.97440 0.00001 -0.00002 0.00018 0.00016 2.97455 R11 2.95759 -0.00002 -0.00010 0.00029 0.00020 2.95779 R12 2.07283 0.00001 0.00000 0.00002 0.00002 2.07285 R13 2.89332 -0.00001 -0.00001 0.00002 0.00001 2.89332 R14 2.92661 0.00001 0.00003 -0.00005 -0.00002 2.92659 R15 2.91993 -0.00001 -0.00009 0.00020 0.00011 2.92004 R16 2.05865 -0.00002 0.00000 -0.00005 -0.00006 2.05859 R17 2.07263 0.00001 0.00002 -0.00002 0.00000 2.07263 R18 2.83332 -0.00004 0.00004 -0.00016 -0.00012 2.83320 R19 2.05666 0.00000 -0.00001 0.00002 0.00001 2.05667 R20 2.95526 0.00000 0.00004 0.00010 0.00014 2.95540 R21 2.06649 0.00002 -0.00001 0.00004 0.00003 2.06652 R22 2.06275 0.00000 -0.00001 0.00003 0.00002 2.06277 R23 2.93948 -0.00003 0.00002 -0.00012 -0.00010 2.93938 R24 2.31632 0.00002 0.00000 0.00004 0.00004 2.31637 R25 2.96002 -0.00002 -0.00005 0.00015 0.00010 2.96012 R26 3.03325 -0.00005 0.00004 -0.00027 -0.00024 3.03301 R27 2.06908 0.00002 0.00002 0.00000 0.00002 2.06910 R28 2.90310 0.00003 -0.00002 0.00009 0.00007 2.90318 R29 3.58714 0.00003 0.00015 -0.00029 -0.00014 3.58700 R30 3.53459 -0.00003 -0.00005 0.00007 0.00003 3.53461 R31 2.91591 -0.00004 0.00007 -0.00026 -0.00018 2.91573 R32 2.06740 -0.00001 0.00000 -0.00002 -0.00002 2.06737 R33 2.06589 -0.00004 0.00000 -0.00007 -0.00007 2.06582 R34 2.90472 -0.00002 0.00000 -0.00002 -0.00001 2.90470 R35 2.06379 0.00000 -0.00001 0.00002 0.00001 2.06380 R36 2.06970 0.00001 0.00000 0.00001 0.00001 2.06971 R37 2.95073 -0.00002 0.00001 -0.00003 -0.00002 2.95071 R38 2.06594 0.00003 0.00001 0.00006 0.00007 2.06601 R39 2.07321 -0.00001 0.00002 -0.00006 -0.00003 2.07318 R40 2.90952 -0.00001 0.00000 -0.00002 -0.00001 2.90951 R41 2.06833 0.00001 0.00000 0.00003 0.00003 2.06836 R42 2.06008 0.00003 0.00003 -0.00005 -0.00003 2.06006 R43 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 R44 2.05701 0.00003 0.00003 -0.00005 -0.00003 2.05698 R45 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R46 2.06963 0.00001 0.00000 0.00001 0.00001 2.06965 R47 2.06154 -0.00002 0.00000 -0.00005 -0.00004 2.06150 R48 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 R49 2.07058 0.00001 0.00000 0.00000 0.00000 2.07058 R50 3.48099 0.00000 -0.00006 0.00002 -0.00003 3.48096 R51 2.88015 0.00003 -0.00005 0.00013 0.00008 2.88024 R52 2.06451 -0.00003 0.00001 -0.00007 -0.00006 2.06444 R53 2.06728 0.00001 0.00001 0.00000 0.00001 2.06729 R54 3.45065 0.00001 0.00008 -0.00014 -0.00006 3.45059 R55 2.06669 0.00000 0.00000 0.00001 0.00001 2.06670 R56 2.06605 -0.00003 0.00000 -0.00005 -0.00006 2.06599 A1 1.85823 0.00003 0.00011 0.00013 0.00024 1.85847 A2 2.21488 0.00003 -0.00003 0.00012 0.00009 2.21497 A3 2.15246 -0.00007 -0.00013 -0.00026 -0.00039 2.15207 A4 1.80613 -0.00002 0.00000 0.00026 0.00026 1.80638 A5 1.96602 0.00003 0.00001 0.00030 0.00031 1.96633 A6 1.92124 -0.00001 0.00002 -0.00031 -0.00029 1.92095 A7 1.95336 0.00001 0.00006 -0.00009 -0.00003 1.95333 A8 1.94846 -0.00001 -0.00005 -0.00014 -0.00019 1.94827 A9 1.86998 0.00000 -0.00003 -0.00002 -0.00005 1.86992 A10 1.81328 0.00001 0.00002 -0.00005 -0.00003 1.81326 A11 1.94673 0.00001 -0.00001 0.00010 0.00009 1.94682 A12 1.94500 -0.00002 -0.00001 -0.00017 -0.00018 1.94482 A13 1.92412 0.00001 0.00007 0.00011 0.00017 1.92430 A14 1.95134 -0.00002 0.00000 -0.00020 -0.00020 1.95114 A15 1.88392 0.00001 -0.00007 0.00020 0.00013 1.88405 A16 1.79046 0.00001 0.00001 -0.00004 -0.00003 1.79043 A17 1.95082 -0.00002 -0.00008 -0.00010 -0.00018 1.95065 A18 1.95435 0.00001 0.00001 0.00004 0.00005 1.95440 A19 1.98231 -0.00001 -0.00005 0.00015 0.00010 1.98242 A20 1.92526 0.00000 0.00004 -0.00003 0.00001 1.92527 A21 1.86268 0.00000 0.00006 -0.00002 0.00004 1.86272 A22 1.66102 0.00000 0.00005 0.00023 0.00028 1.66131 A23 2.03911 -0.00002 -0.00006 -0.00014 -0.00019 2.03892 A24 1.97130 0.00002 0.00006 0.00004 0.00010 1.97140 A25 1.99717 0.00002 -0.00002 -0.00006 -0.00009 1.99708 A26 1.93066 -0.00001 0.00000 0.00010 0.00010 1.93075 A27 1.86175 0.00000 -0.00002 -0.00012 -0.00014 1.86161 A28 2.04787 -0.00002 -0.00008 -0.00021 -0.00028 2.04759 A29 1.91346 0.00002 0.00009 -0.00017 -0.00008 1.91338 A30 1.85793 -0.00001 0.00002 0.00014 0.00016 1.85809 A31 1.95034 -0.00001 -0.00008 0.00019 0.00011 1.95045 A32 1.81676 0.00003 0.00009 -0.00001 0.00008 1.81684 A33 1.86374 0.00000 -0.00003 0.00010 0.00006 1.86380 A34 2.21692 0.00004 0.00010 -0.00005 0.00005 2.21697 A35 2.05808 -0.00004 -0.00003 -0.00013 -0.00016 2.05792 A36 1.99708 0.00000 -0.00007 0.00006 -0.00001 1.99707 A37 1.91690 -0.00002 -0.00009 0.00013 0.00004 1.91694 A38 1.93445 -0.00002 -0.00006 0.00007 0.00001 1.93446 A39 1.93767 0.00003 -0.00001 0.00001 0.00001 1.93768 A40 1.87210 0.00004 0.00011 0.00012 0.00022 1.87232 A41 1.92619 -0.00003 0.00001 -0.00025 -0.00024 1.92596 A42 1.87510 0.00000 0.00004 -0.00009 -0.00004 1.87506 A43 2.15568 -0.00011 -0.00005 -0.00007 -0.00012 2.15556 A44 2.06639 0.00003 -0.00003 -0.00003 -0.00006 2.06633 A45 2.04810 0.00008 0.00007 -0.00007 0.00001 2.04811 A46 1.95769 0.00001 0.00038 -0.00046 -0.00008 1.95761 A47 1.98617 -0.00001 -0.00007 0.00000 -0.00007 1.98610 A48 1.83582 0.00000 -0.00004 0.00018 0.00013 1.83595 A49 1.97540 0.00000 -0.00008 -0.00012 -0.00020 1.97520 A50 1.85105 -0.00002 -0.00006 0.00002 -0.00003 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0.00076 0.00055 0.90893 D156 3.02688 0.00000 -0.00012 0.00037 0.00025 3.02713 D157 -1.20062 0.00003 -0.00020 0.00083 0.00064 -1.19998 D158 -1.00348 0.00001 -0.00032 0.00177 0.00145 -1.00203 D159 1.13087 -0.00001 -0.00032 0.00164 0.00132 1.13220 D160 -3.07330 0.00000 -0.00032 0.00169 0.00137 -3.07194 D161 3.08474 0.00001 -0.00027 0.00206 0.00179 3.08653 D162 -1.06409 0.00000 -0.00026 0.00193 0.00167 -1.06242 D163 1.01492 0.00000 -0.00027 0.00198 0.00171 1.01663 D164 0.98340 0.00001 -0.00020 0.00183 0.00163 0.98504 D165 3.11775 0.00000 -0.00019 0.00170 0.00151 3.11926 D166 -1.08642 0.00001 -0.00020 0.00175 0.00155 -1.08487 D167 -0.31005 0.00001 -0.00045 -0.00036 -0.00081 -0.31086 D168 1.79957 -0.00001 -0.00050 -0.00031 -0.00081 1.79876 D169 -2.42106 -0.00002 -0.00056 -0.00019 -0.00075 -2.42181 D170 0.78583 -0.00002 0.00012 -0.00007 0.00006 0.78588 D171 2.84277 0.00000 0.00019 -0.00009 0.00010 2.84287 D172 -1.31672 0.00000 0.00020 -0.00018 0.00003 -1.31669 D173 -1.30605 -0.00001 0.00011 -0.00009 0.00003 -1.30602 D174 0.75089 0.00001 0.00018 -0.00011 0.00007 0.75097 D175 2.87459 0.00001 0.00019 -0.00019 0.00000 2.87460 D176 2.85898 -0.00002 0.00020 -0.00039 -0.00019 2.85879 D177 -1.36726 -0.00001 0.00027 -0.00042 -0.00015 -1.36741 D178 0.75644 -0.00001 0.00028 -0.00050 -0.00022 0.75622 D179 -0.88201 0.00003 0.00024 0.00059 0.00082 -0.88119 D180 -2.98212 0.00000 0.00016 0.00059 0.00076 -2.98136 D181 1.23571 0.00000 0.00022 0.00052 0.00074 1.23644 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007631 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-1.015250D-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 -2.531237 -1.249772 0.052316 2 6 0 -2.744354 -1.320568 -1.449775 3 6 0 -3.617633 -0.063871 -1.753311 4 6 0 -3.730334 0.651258 -0.381949 5 6 0 -3.759016 -0.552883 0.631416 6 6 0 -2.541693 1.641478 -0.144385 7 6 0 -1.364732 -1.349351 0.705579 8 6 0 0.004687 -1.430283 0.100649 9 6 0 -1.123051 1.145812 -0.504205 10 6 0 0.860484 -0.204098 0.558863 11 6 0 2.262139 -0.167703 -0.139523 12 6 0 2.173552 0.544736 -1.497751 13 6 0 1.737333 2.020522 -1.386317 14 6 0 0.979931 2.338224 -0.087050 15 6 0 0.079571 1.195950 0.480999 16 6 0 -0.294010 1.614785 1.914709 17 6 0 -3.689593 -0.142208 2.104758 18 6 0 -5.058351 -1.378230 0.461239 19 8 0 -0.881969 0.867537 -1.673372 20 16 0 2.941909 -1.917380 -0.421564 21 6 0 4.654480 -1.665165 0.208211 22 6 0 4.955181 -0.171715 0.255469 23 16 0 3.503173 0.653540 0.993582 24 1 0 -1.808971 -1.309830 -2.007228 25 1 0 -3.266247 -2.248269 -1.712266 26 1 0 -4.609884 -0.342944 -2.117234 27 1 0 -3.151289 0.573020 -2.504565 28 1 0 -4.652487 1.239619 -0.300317 29 1 0 -2.587528 2.031106 0.871880 30 1 0 -2.706286 2.491747 -0.817364 31 1 0 -1.372390 -1.213835 1.785422 32 1 0 0.524816 -2.332353 0.434722 33 1 0 -0.050201 -1.468978 -0.988856 34 1 0 1.056572 -0.372580 1.622824 35 1 0 1.436209 -0.002816 -2.092196 36 1 0 3.129104 0.463963 -2.022585 37 1 0 1.116243 2.260467 -2.251991 38 1 0 2.616866 2.671857 -1.428115 39 1 0 1.699218 2.597588 0.694375 40 1 0 0.361390 3.233597 -0.225958 41 1 0 -0.783070 2.593705 1.937802 42 1 0 -0.947064 0.891481 2.403326 43 1 0 0.615527 1.692379 2.518365 44 1 0 -2.842810 0.501120 2.337009 45 1 0 -4.600264 0.398899 2.383000 46 1 0 -3.620372 -1.025587 2.748446 47 1 0 -5.184813 -1.795390 -0.538783 48 1 0 -5.060853 -2.214699 1.167601 49 1 0 -5.933883 -0.755334 0.675749 50 1 0 4.734264 -2.105083 1.204991 51 1 0 5.338369 -2.186431 -0.468053 52 1 0 5.819703 0.044969 0.889280 53 1 0 5.144450 0.228270 -0.744252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058288 0.1481709 0.1400325 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 2533.0539142872 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 = 2532.9727494981 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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 -0.000249 -0.000057 -0.000035 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= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1922 1749. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2964 736. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87832209 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000026498 -0.000025206 -0.000028627 2 6 -0.000000665 0.000000354 0.000015230 3 6 -0.000016187 0.000052619 0.000009778 4 6 -0.000004348 0.000002466 0.000008752 5 6 0.000016462 0.000008917 0.000010422 6 6 0.000000794 -0.000008101 0.000069275 7 6 0.000014628 0.000042890 -0.000042570 8 6 0.000039640 0.000004171 0.000041265 9 6 -0.000041754 0.000043467 -0.000121367 10 6 0.000008494 -0.000038944 -0.000062198 11 6 -0.000004337 0.000012506 0.000054539 12 6 0.000021222 -0.000005867 0.000008872 13 6 -0.000012577 0.000004995 -0.000022756 14 6 -0.000022435 -0.000024774 0.000029377 15 6 0.000014840 0.000007135 0.000013335 16 6 0.000018603 -0.000003142 -0.000009570 17 6 0.000007686 0.000001589 0.000009967 18 6 -0.000016209 0.000003017 -0.000009789 19 8 -0.000042677 -0.000049635 0.000037796 20 16 0.000001065 -0.000005357 -0.000020064 21 6 0.000013271 -0.000011658 -0.000029493 22 6 0.000024661 0.000021107 0.000003049 23 16 0.000013663 -0.000021980 -0.000006034 24 1 -0.000007253 0.000005128 0.000017924 25 1 -0.000002302 -0.000004198 0.000018905 26 1 -0.000000750 0.000007596 -0.000001603 27 1 -0.000000615 0.000001764 -0.000011634 28 1 -0.000015227 0.000015197 0.000014981 29 1 0.000002286 0.000004154 0.000019873 30 1 -0.000012311 -0.000006445 0.000019211 31 1 0.000007443 0.000007257 -0.000008443 32 1 0.000019975 0.000000117 -0.000002548 33 1 -0.000009231 0.000005906 -0.000005309 34 1 -0.000001995 0.000011224 0.000003759 35 1 0.000010986 -0.000008496 -0.000022349 36 1 -0.000019352 -0.000010720 -0.000010045 37 1 -0.000008584 -0.000001696 -0.000011069 38 1 -0.000008492 -0.000018240 -0.000021356 39 1 -0.000015443 -0.000015052 -0.000004938 40 1 -0.000009394 -0.000004239 -0.000000968 41 1 0.000008949 0.000013846 0.000008182 42 1 0.000002153 0.000005403 0.000025176 43 1 0.000008351 -0.000000052 0.000011083 44 1 -0.000000718 0.000011228 -0.000001721 45 1 0.000005570 0.000010464 0.000015690 46 1 0.000005400 0.000012847 0.000009988 47 1 0.000008871 -0.000000362 0.000010624 48 1 0.000006203 0.000010220 0.000006613 49 1 -0.000008689 0.000002127 0.000020247 50 1 0.000012771 -0.000004504 -0.000030736 51 1 0.000010996 -0.000028334 -0.000000379 52 1 0.000009255 -0.000012895 -0.000020644 53 1 -0.000006195 -0.000019817 -0.000007702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121367 RMS 0.000021190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091381 RMS 0.000013538 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.48D-06 DEPred=-1.02D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 4.6143D-01 4.0359D-02 Trust test= 1.45D+00 RLast= 1.35D-02 DXMaxT set to 2.74D-01 ITU= 1 -1 1 1 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00208 0.00233 0.00264 0.00279 0.00287 Eigenvalues --- 0.00388 0.00574 0.00748 0.01052 0.01069 Eigenvalues --- 0.01202 0.01306 0.01538 0.01890 0.02058 Eigenvalues --- 0.02296 0.02759 0.03032 0.03058 0.03484 Eigenvalues --- 0.03575 0.03681 0.03822 0.03925 0.04101 Eigenvalues --- 0.04224 0.04412 0.04533 0.04667 0.04678 Eigenvalues --- 0.04767 0.04906 0.04963 0.05034 0.05176 Eigenvalues --- 0.05206 0.05237 0.05304 0.05453 0.05473 Eigenvalues --- 0.05581 0.05588 0.05608 0.05735 0.05780 Eigenvalues --- 0.05821 0.05860 0.06085 0.06286 0.06372 Eigenvalues --- 0.06880 0.07183 0.07423 0.07752 0.08045 Eigenvalues --- 0.08121 0.08268 0.08402 0.08542 0.08621 Eigenvalues --- 0.08888 0.08921 0.08994 0.09593 0.09985 Eigenvalues --- 0.10035 0.10070 0.10274 0.10643 0.10921 Eigenvalues --- 0.11122 0.11388 0.11842 0.12218 0.12497 Eigenvalues --- 0.12831 0.14942 0.15626 0.15898 0.15963 Eigenvalues --- 0.15993 0.16000 0.16000 0.16014 0.16016 Eigenvalues --- 0.16046 0.16156 0.16657 0.17229 0.17985 Eigenvalues --- 0.19072 0.20042 0.20441 0.20451 0.20629 Eigenvalues --- 0.21162 0.21418 0.22597 0.24171 0.24475 Eigenvalues --- 0.24921 0.25098 0.25519 0.25725 0.25945 Eigenvalues --- 0.26278 0.27073 0.27299 0.27754 0.27806 Eigenvalues --- 0.28188 0.28699 0.28854 0.28981 0.29153 Eigenvalues --- 0.29546 0.30044 0.30462 0.31926 0.33100 Eigenvalues --- 0.33375 0.33577 0.33737 0.33783 0.33837 Eigenvalues --- 0.33933 0.33969 0.33981 0.34001 0.34026 Eigenvalues --- 0.34042 0.34061 0.34077 0.34090 0.34117 Eigenvalues --- 0.34167 0.34196 0.34226 0.34250 0.34255 Eigenvalues --- 0.34334 0.34354 0.34474 0.34599 0.34609 Eigenvalues --- 0.34912 0.35117 0.35178 0.35271 0.35945 Eigenvalues --- 0.39847 0.54598 0.87255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.65457461D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60308 0.31189 0.07305 0.01135 0.00062 Iteration 1 RMS(Cart)= 0.00070486 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87009 -0.00002 -0.00007 -0.00002 -0.00010 2.86999 R2 2.88358 0.00000 -0.00003 0.00001 -0.00002 2.88356 R3 2.53350 0.00004 0.00000 0.00003 0.00003 2.53353 R4 2.94824 0.00001 0.00005 -0.00001 0.00005 2.94828 R5 2.05782 -0.00001 -0.00002 0.00000 -0.00001 2.05780 R6 2.07173 0.00002 0.00002 0.00000 0.00003 2.07176 R7 2.93044 -0.00001 0.00002 0.00001 0.00003 2.93047 R8 2.06567 -0.00001 0.00001 -0.00003 -0.00002 2.06565 R9 2.05927 0.00002 0.00002 0.00000 0.00002 2.05930 R10 2.97455 -0.00005 -0.00007 0.00000 -0.00008 2.97448 R11 2.95779 -0.00005 -0.00011 -0.00004 -0.00016 2.95764 R12 2.07285 0.00000 -0.00001 0.00002 0.00001 2.07286 R13 2.89332 -0.00001 -0.00001 -0.00002 -0.00003 2.89330 R14 2.92659 0.00001 0.00002 0.00002 0.00004 2.92663 R15 2.92004 -0.00002 -0.00007 0.00002 -0.00005 2.91999 R16 2.05859 -0.00001 0.00002 -0.00003 -0.00002 2.05858 R17 2.07263 0.00000 0.00001 -0.00001 0.00000 2.07263 R18 2.83320 0.00001 0.00006 -0.00007 -0.00001 2.83320 R19 2.05667 0.00000 -0.00001 0.00001 0.00000 2.05667 R20 2.95540 -0.00001 -0.00005 0.00000 -0.00005 2.95535 R21 2.06652 0.00001 -0.00001 0.00003 0.00002 2.06654 R22 2.06277 -0.00001 -0.00001 0.00000 -0.00002 2.06276 R23 2.93938 0.00002 0.00003 -0.00004 -0.00001 2.93937 R24 2.31637 0.00000 -0.00001 -0.00001 -0.00002 2.31635 R25 2.96012 -0.00001 -0.00011 0.00003 -0.00008 2.96005 R26 3.03301 0.00001 0.00011 -0.00013 -0.00002 3.03299 R27 2.06910 0.00002 0.00001 0.00002 0.00003 2.06913 R28 2.90318 0.00003 -0.00003 0.00009 0.00006 2.90324 R29 3.58700 -0.00001 0.00013 -0.00008 0.00005 3.58705 R30 3.53461 0.00000 -0.00003 0.00005 0.00002 3.53464 R31 2.91573 0.00005 0.00012 0.00000 0.00012 2.91585 R32 2.06737 -0.00001 0.00001 -0.00002 -0.00001 2.06737 R33 2.06582 -0.00001 0.00002 -0.00007 -0.00005 2.06577 R34 2.90470 0.00002 -0.00001 0.00006 0.00005 2.90475 R35 2.06380 0.00000 -0.00001 0.00001 0.00000 2.06380 R36 2.06971 0.00001 0.00000 0.00001 0.00001 2.06972 R37 2.95071 -0.00002 -0.00001 -0.00010 -0.00010 2.95061 R38 2.06601 -0.00001 -0.00002 0.00002 -0.00001 2.06600 R39 2.07318 0.00000 0.00002 -0.00002 0.00000 2.07318 R40 2.90951 -0.00001 0.00000 -0.00003 -0.00003 2.90948 R41 2.06836 -0.00001 -0.00001 0.00000 -0.00001 2.06835 R42 2.06006 0.00002 0.00002 0.00003 0.00005 2.06011 R43 2.06809 0.00000 0.00000 -0.00001 -0.00001 2.06808 R44 2.05698 0.00001 0.00002 0.00001 0.00003 2.05702 R45 2.06969 0.00000 0.00000 -0.00001 -0.00001 2.06969 R46 2.06965 0.00000 0.00000 0.00001 0.00000 2.06965 R47 2.06150 0.00001 0.00002 -0.00001 0.00001 2.06151 R48 2.06891 0.00000 0.00000 0.00000 -0.00001 2.06891 R49 2.07058 0.00001 0.00000 0.00002 0.00002 2.07060 R50 3.48096 0.00000 -0.00003 0.00000 -0.00003 3.48093 R51 2.88024 -0.00001 -0.00006 0.00005 -0.00001 2.88022 R52 2.06444 -0.00001 0.00003 -0.00005 -0.00002 2.06442 R53 2.06729 0.00000 0.00000 0.00001 0.00002 2.06731 R54 3.45059 0.00002 0.00007 0.00002 0.00009 3.45069 R55 2.06670 0.00000 0.00000 0.00001 0.00000 2.06670 R56 2.06599 -0.00001 0.00002 -0.00004 -0.00002 2.06597 A1 1.85847 0.00000 -0.00006 0.00001 -0.00006 1.85841 A2 2.21497 -0.00004 -0.00004 -0.00008 -0.00012 2.21485 A3 2.15207 0.00005 0.00010 0.00003 0.00013 2.15220 A4 1.80638 -0.00001 -0.00011 0.00000 -0.00011 1.80627 A5 1.96633 -0.00001 -0.00011 0.00002 -0.00009 1.96624 A6 1.92095 0.00001 0.00012 -0.00008 0.00004 1.92099 A7 1.95333 0.00002 0.00005 0.00002 0.00007 1.95340 A8 1.94827 0.00000 0.00005 0.00005 0.00009 1.94836 A9 1.86992 0.00000 0.00001 -0.00001 -0.00001 1.86992 A10 1.81326 0.00001 0.00002 0.00010 0.00012 1.81338 A11 1.94682 -0.00001 -0.00004 0.00003 -0.00001 1.94681 A12 1.94482 0.00000 0.00006 -0.00010 -0.00004 1.94478 A13 1.92430 0.00000 -0.00003 0.00001 -0.00003 1.92427 A14 1.95114 0.00001 0.00008 -0.00008 -0.00001 1.95113 A15 1.88405 0.00000 -0.00008 0.00004 -0.00004 1.88401 A16 1.79043 0.00000 0.00000 0.00014 0.00014 1.79057 A17 1.95065 -0.00001 0.00005 -0.00009 -0.00004 1.95060 A18 1.95440 0.00001 -0.00002 0.00013 0.00011 1.95451 A19 1.98242 0.00001 -0.00004 -0.00011 -0.00015 1.98227 A20 1.92527 -0.00001 0.00000 -0.00002 -0.00002 1.92525 A21 1.86272 0.00000 0.00001 -0.00004 -0.00003 1.86269 A22 1.66131 0.00001 -0.00009 0.00010 0.00001 1.66131 A23 2.03892 0.00000 0.00006 -0.00009 -0.00002 2.03889 A24 1.97140 0.00000 -0.00002 0.00012 0.00010 1.97150 A25 1.99708 -0.00001 0.00005 -0.00012 -0.00007 1.99701 A26 1.93075 -0.00001 -0.00006 -0.00002 -0.00008 1.93067 A27 1.86161 0.00001 0.00005 0.00000 0.00005 1.86166 A28 2.04759 -0.00001 0.00011 -0.00014 -0.00003 2.04756 A29 1.91338 0.00000 0.00007 -0.00003 0.00003 1.91341 A30 1.85809 -0.00001 -0.00007 -0.00006 -0.00013 1.85796 A31 1.95045 0.00002 -0.00008 0.00012 0.00004 1.95048 A32 1.81684 0.00000 0.00001 0.00002 0.00002 1.81686 A33 1.86380 0.00001 -0.00005 0.00011 0.00006 1.86386 A34 2.21697 -0.00002 0.00003 -0.00009 -0.00006 2.21691 A35 2.05792 0.00001 0.00005 -0.00002 0.00003 2.05796 A36 1.99707 0.00001 -0.00003 0.00008 0.00005 1.99712 A37 1.91694 -0.00003 -0.00007 -0.00004 -0.00012 1.91683 A38 1.93446 0.00002 -0.00001 0.00017 0.00016 1.93462 A39 1.93768 0.00001 0.00000 -0.00003 -0.00004 1.93764 A40 1.87232 0.00001 -0.00004 0.00007 0.00003 1.87235 A41 1.92596 0.00001 0.00009 -0.00013 -0.00004 1.92592 A42 1.87506 0.00000 0.00004 -0.00003 0.00001 1.87507 A43 2.15556 0.00005 0.00004 0.00002 0.00006 2.15562 A44 2.06633 -0.00009 0.00003 -0.00011 -0.00008 2.06625 A45 2.04811 0.00005 0.00001 0.00015 0.00016 2.04827 A46 1.95761 -0.00001 0.00015 -0.00012 0.00004 1.95764 A47 1.98610 0.00000 0.00000 0.00020 0.00020 1.98629 A48 1.83595 0.00000 -0.00007 -0.00008 -0.00015 1.83580 A49 1.97520 0.00002 0.00006 0.00015 0.00021 1.97542 A50 1.85101 0.00000 0.00000 -0.00017 -0.00016 1.85085 A51 1.84264 -0.00001 -0.00019 -0.00003 -0.00022 1.84242 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-0.00048 -1.20046 D158 -1.00203 0.00000 -0.00062 0.00013 -0.00050 -1.00253 D159 1.13220 0.00001 -0.00057 0.00011 -0.00046 1.13174 D160 -3.07194 0.00000 -0.00060 0.00007 -0.00053 -3.07246 D161 3.08653 -0.00001 -0.00072 0.00008 -0.00064 3.08589 D162 -1.06242 -0.00001 -0.00067 0.00006 -0.00060 -1.06303 D163 1.01663 -0.00001 -0.00070 0.00002 -0.00067 1.01595 D164 0.98504 0.00000 -0.00064 0.00005 -0.00059 0.98445 D165 3.11926 0.00000 -0.00058 0.00003 -0.00055 3.11871 D166 -1.08487 -0.00001 -0.00061 -0.00001 -0.00062 -1.08549 D167 -0.31086 0.00000 -0.00004 -0.00059 -0.00063 -0.31149 D168 1.79876 -0.00001 -0.00006 -0.00067 -0.00073 1.79803 D169 -2.42181 -0.00002 -0.00012 -0.00063 -0.00075 -2.42256 D170 0.78588 -0.00001 0.00012 0.00012 0.00024 0.78612 D171 2.84287 0.00000 0.00012 0.00019 0.00031 2.84317 D172 -1.31669 0.00000 0.00018 0.00019 0.00037 -1.31632 D173 -1.30602 -0.00001 0.00011 0.00007 0.00018 -1.30584 D174 0.75097 0.00000 0.00010 0.00014 0.00024 0.75121 D175 2.87460 0.00000 0.00016 0.00014 0.00031 2.87490 D176 2.85879 -0.00001 0.00022 -0.00008 0.00013 2.85892 D177 -1.36741 0.00000 0.00021 -0.00001 0.00020 -1.36721 D178 0.75622 0.00000 0.00027 -0.00001 0.00026 0.75648 D179 -0.88119 0.00000 -0.00019 0.00044 0.00025 -0.88094 D180 -2.98136 -0.00001 -0.00020 0.00033 0.00012 -2.98124 D181 1.23644 -0.00001 -0.00017 0.00028 0.00011 1.23655 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003517 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-3.526745D-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 -2.531100 -1.249990 0.052170 2 6 0 -2.744186 -1.320658 -1.449879 3 6 0 -3.616651 -0.063338 -1.753303 4 6 0 -3.730278 0.651062 -0.381620 5 6 0 -3.759056 -0.553430 0.631261 6 6 0 -2.542048 1.641382 -0.142970 7 6 0 -1.364471 -1.349298 0.705284 8 6 0 0.004825 -1.430168 0.100078 9 6 0 -1.123327 1.146767 -0.503810 10 6 0 0.860530 -0.203942 0.558270 11 6 0 2.262224 -0.167515 -0.139941 12 6 0 2.173933 0.545638 -1.497852 13 6 0 1.737458 2.021379 -1.385916 14 6 0 0.979855 2.338600 -0.086618 15 6 0 0.079603 1.196124 0.481047 16 6 0 -0.293663 1.614144 1.915061 17 6 0 -3.689908 -0.143204 2.104726 18 6 0 -5.058394 -1.378686 0.460499 19 8 0 -0.882850 0.869120 -1.673239 20 16 0 2.941764 -1.917201 -0.422655 21 6 0 4.653903 -1.665965 0.208635 22 6 0 4.955298 -0.172675 0.256319 23 16 0 3.503181 0.653183 0.993665 24 1 0 -1.808729 -1.310493 -2.007204 25 1 0 -3.266611 -2.248056 -1.712442 26 1 0 -4.608699 -0.341721 -2.118273 27 1 0 -3.149372 0.573802 -2.503783 28 1 0 -4.652600 1.239186 -0.300077 29 1 0 -2.587814 2.029648 0.873811 30 1 0 -2.707218 2.492417 -0.814838 31 1 0 -1.371966 -1.213695 1.785118 32 1 0 0.525159 -2.332239 0.433863 33 1 0 -0.050312 -1.468652 -0.989412 34 1 0 1.056672 -0.372613 1.622206 35 1 0 1.436935 -0.001726 -2.092891 36 1 0 3.129667 0.465313 -2.022367 37 1 0 1.116412 2.261514 -2.251566 38 1 0 2.616843 2.672937 -1.427501 39 1 0 1.698973 2.597891 0.694982 40 1 0 0.361189 3.233915 -0.225366 41 1 0 -0.782157 2.593322 1.938912 42 1 0 -0.947095 0.890814 2.403198 43 1 0 0.615956 1.690743 2.518710 44 1 0 -2.843479 0.500542 2.337193 45 1 0 -4.600888 0.397326 2.383069 46 1 0 -3.620247 -1.026733 2.748163 47 1 0 -5.184513 -1.795705 -0.539632 48 1 0 -5.061129 -2.215270 1.166719 49 1 0 -5.934034 -0.755855 0.674808 50 1 0 4.732699 -2.105906 1.205471 51 1 0 5.337960 -2.187670 -0.467137 52 1 0 5.819554 0.043599 0.890638 53 1 0 5.145253 0.227308 -0.743259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5057444 0.1481745 0.1400298 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 2533.0155640480 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 = 2532.9344050691 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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 -0.000181 0.000007 0.000001 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= 26605452. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2168 864. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2974 2972. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87832235 A.U. after 7 cycles NFock= 7 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 -0.000016337 -0.000009646 -0.000003468 2 6 0.000001229 0.000015144 -0.000022521 3 6 -0.000038257 -0.000014904 0.000032275 4 6 0.000007769 0.000016093 0.000009473 5 6 0.000003490 0.000004971 0.000006806 6 6 -0.000001454 0.000007040 -0.000000278 7 6 -0.000001811 0.000011387 -0.000015617 8 6 0.000007152 -0.000005221 0.000004212 9 6 -0.000015328 0.000013303 0.000010890 10 6 0.000001497 0.000001221 -0.000006622 11 6 -0.000007180 0.000001470 0.000008062 12 6 0.000002247 -0.000003622 0.000005289 13 6 -0.000017000 0.000002421 -0.000004088 14 6 -0.000008953 -0.000008670 0.000011355 15 6 0.000015082 -0.000007144 0.000001134 16 6 -0.000000903 0.000003980 -0.000001613 17 6 0.000003281 0.000011040 0.000018720 18 6 -0.000000479 0.000012809 -0.000001393 19 8 0.000019853 0.000007880 0.000001344 20 16 -0.000000576 -0.000000263 -0.000038453 21 6 0.000003930 -0.000002683 -0.000030314 22 6 0.000023312 -0.000009772 -0.000009011 23 16 0.000024976 -0.000012318 0.000000482 24 1 -0.000000045 -0.000004381 0.000001687 25 1 -0.000006399 -0.000001258 0.000003916 26 1 -0.000006948 -0.000000562 0.000015865 27 1 -0.000017476 -0.000000368 0.000013235 28 1 -0.000004979 0.000008563 0.000018887 29 1 0.000001882 0.000002173 -0.000000400 30 1 -0.000011319 0.000005468 0.000007052 31 1 0.000011195 0.000004423 0.000000428 32 1 0.000002609 -0.000005986 -0.000008506 33 1 -0.000001206 -0.000004982 -0.000009206 34 1 0.000002558 0.000000921 0.000004966 35 1 -0.000002818 -0.000017466 -0.000012272 36 1 -0.000000450 -0.000009283 -0.000010878 37 1 -0.000012267 -0.000006108 -0.000003084 38 1 -0.000004586 -0.000012726 -0.000008970 39 1 -0.000003865 -0.000006410 -0.000009447 40 1 -0.000005540 -0.000000230 -0.000004135 41 1 0.000001289 0.000006793 0.000005363 42 1 0.000005677 0.000006625 0.000006624 43 1 0.000004010 0.000003893 0.000003800 44 1 -0.000001825 0.000011740 0.000015378 45 1 0.000001958 0.000015564 0.000013409 46 1 0.000006546 0.000010484 0.000009470 47 1 0.000006301 -0.000000577 0.000004595 48 1 0.000004654 0.000007383 0.000013829 49 1 -0.000000216 0.000012001 0.000014241 50 1 0.000013167 -0.000007705 -0.000012333 51 1 0.000005389 -0.000017443 -0.000014658 52 1 0.000008365 -0.000015224 -0.000015036 53 1 -0.000001199 -0.000019837 -0.000020482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038453 RMS 0.000010935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029014 RMS 0.000006668 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 6 7 8 9 10 11 12 13 14 15 DE= -2.60D-07 DEPred=-3.53D-07 R= 7.37D-01 Trust test= 7.37D-01 RLast= 7.65D-03 DXMaxT set to 2.74D-01 ITU= 0 1 -1 1 1 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00211 0.00233 0.00265 0.00285 0.00294 Eigenvalues --- 0.00422 0.00617 0.00761 0.01064 0.01143 Eigenvalues --- 0.01207 0.01438 0.01602 0.01983 0.02088 Eigenvalues --- 0.02325 0.02799 0.03002 0.03044 0.03474 Eigenvalues --- 0.03510 0.03660 0.03913 0.03965 0.04130 Eigenvalues --- 0.04216 0.04391 0.04544 0.04641 0.04754 Eigenvalues --- 0.04768 0.04889 0.04981 0.05167 0.05179 Eigenvalues --- 0.05207 0.05244 0.05355 0.05455 0.05533 Eigenvalues --- 0.05580 0.05590 0.05657 0.05692 0.05791 Eigenvalues --- 0.05856 0.05929 0.06172 0.06289 0.06381 Eigenvalues --- 0.06873 0.07320 0.07432 0.07719 0.08114 Eigenvalues --- 0.08157 0.08228 0.08389 0.08546 0.08657 Eigenvalues --- 0.08874 0.08908 0.09042 0.09527 0.09822 Eigenvalues --- 0.10030 0.10067 0.10320 0.10595 0.10912 Eigenvalues --- 0.11119 0.11396 0.11852 0.12205 0.12441 Eigenvalues --- 0.12834 0.14974 0.15646 0.15899 0.15932 Eigenvalues --- 0.15992 0.16000 0.16001 0.16014 0.16021 Eigenvalues --- 0.16066 0.16203 0.16631 0.17273 0.17877 Eigenvalues --- 0.19121 0.20004 0.20452 0.20473 0.20687 Eigenvalues --- 0.21173 0.21426 0.22688 0.24084 0.24475 Eigenvalues --- 0.24930 0.25225 0.25520 0.25702 0.25938 Eigenvalues --- 0.26297 0.27059 0.27292 0.27734 0.27809 Eigenvalues --- 0.28198 0.28717 0.28832 0.29103 0.29176 Eigenvalues --- 0.29548 0.29989 0.30714 0.32042 0.33171 Eigenvalues --- 0.33363 0.33590 0.33741 0.33769 0.33816 Eigenvalues --- 0.33929 0.33969 0.33985 0.34004 0.34027 Eigenvalues --- 0.34042 0.34076 0.34079 0.34095 0.34117 Eigenvalues --- 0.34178 0.34204 0.34232 0.34249 0.34261 Eigenvalues --- 0.34344 0.34367 0.34508 0.34547 0.34709 Eigenvalues --- 0.34950 0.35107 0.35125 0.35277 0.36689 Eigenvalues --- 0.39930 0.54572 0.87261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.43064504D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55060 0.26140 0.12991 0.03382 0.02426 Iteration 1 RMS(Cart)= 0.00035787 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86999 0.00000 0.00001 0.00000 0.00001 2.87000 R2 2.88356 -0.00001 -0.00001 -0.00001 -0.00001 2.88355 R3 2.53353 0.00002 -0.00001 0.00003 0.00002 2.53356 R4 2.94828 -0.00002 0.00001 -0.00001 0.00000 2.94828 R5 2.05780 0.00000 0.00000 0.00001 0.00000 2.05780 R6 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R7 2.93047 -0.00001 -0.00001 -0.00001 -0.00002 2.93045 R8 2.06565 0.00001 0.00001 -0.00001 0.00000 2.06566 R9 2.05930 -0.00001 0.00000 0.00000 0.00000 2.05929 R10 2.97448 -0.00001 0.00000 -0.00004 -0.00004 2.97444 R11 2.95764 0.00002 0.00002 0.00002 0.00003 2.95767 R12 2.07286 0.00000 -0.00001 0.00000 0.00000 2.07286 R13 2.89330 0.00001 0.00001 0.00001 0.00002 2.89332 R14 2.92663 0.00000 -0.00001 0.00002 0.00001 2.92664 R15 2.91999 0.00002 -0.00002 0.00003 0.00001 2.92000 R16 2.05858 -0.00001 0.00001 -0.00002 -0.00001 2.05857 R17 2.07263 0.00000 0.00001 0.00000 0.00000 2.07264 R18 2.83320 0.00000 0.00004 -0.00003 0.00001 2.83320 R19 2.05667 0.00000 -0.00001 0.00000 -0.00001 2.05666 R20 2.95535 0.00001 0.00000 0.00001 0.00000 2.95536 R21 2.06654 -0.00001 -0.00001 0.00001 0.00000 2.06654 R22 2.06276 0.00000 0.00000 0.00000 0.00000 2.06275 R23 2.93937 -0.00001 0.00002 -0.00004 -0.00003 2.93935 R24 2.31635 0.00001 0.00000 0.00002 0.00002 2.31637 R25 2.96005 0.00002 -0.00005 0.00005 -0.00001 2.96004 R26 3.03299 0.00000 0.00007 -0.00005 0.00001 3.03300 R27 2.06913 0.00001 0.00000 0.00003 0.00003 2.06915 R28 2.90324 0.00000 -0.00004 0.00007 0.00003 2.90327 R29 3.58705 -0.00002 0.00007 -0.00010 -0.00003 3.58702 R30 3.53464 0.00000 -0.00002 -0.00003 -0.00005 3.53459 R31 2.91585 0.00000 0.00002 0.00003 0.00005 2.91590 R32 2.06737 0.00001 0.00001 0.00000 0.00001 2.06738 R33 2.06577 0.00000 0.00003 -0.00003 0.00000 2.06577 R34 2.90475 -0.00001 -0.00003 0.00001 -0.00002 2.90473 R35 2.06380 0.00000 -0.00001 0.00000 0.00000 2.06380 R36 2.06972 0.00000 0.00000 0.00001 0.00000 2.06973 R37 2.95061 -0.00001 0.00003 -0.00007 -0.00004 2.95057 R38 2.06600 0.00000 -0.00001 0.00000 -0.00001 2.06599 R39 2.07318 0.00000 0.00001 0.00000 0.00001 2.07319 R40 2.90948 0.00001 0.00001 0.00000 0.00001 2.90949 R41 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R42 2.06011 0.00000 -0.00001 0.00003 0.00002 2.06013 R43 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R44 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R45 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R46 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R47 2.06151 0.00001 0.00001 0.00001 0.00002 2.06153 R48 2.06891 0.00000 0.00000 0.00000 0.00001 2.06891 R49 2.07060 0.00000 -0.00001 0.00001 0.00000 2.07060 R50 3.48093 0.00000 -0.00002 0.00004 0.00002 3.48095 R51 2.88022 -0.00002 -0.00003 -0.00001 -0.00004 2.88018 R52 2.06442 0.00000 0.00002 -0.00002 0.00000 2.06443 R53 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R54 3.45069 0.00000 0.00001 0.00001 0.00002 3.45071 R55 2.06670 0.00000 0.00000 0.00000 -0.00001 2.06669 R56 2.06597 0.00001 0.00002 -0.00001 0.00000 2.06597 A1 1.85841 0.00000 -0.00001 0.00000 -0.00001 1.85840 A2 2.21485 0.00001 0.00004 -0.00004 0.00001 2.21485 A3 2.15220 0.00000 -0.00002 0.00003 0.00002 2.15221 A4 1.80627 0.00000 -0.00001 -0.00002 -0.00003 1.80624 A5 1.96624 0.00001 -0.00001 0.00008 0.00007 1.96631 A6 1.92099 0.00000 0.00004 -0.00009 -0.00005 1.92094 A7 1.95340 0.00000 0.00001 0.00007 0.00007 1.95347 A8 1.94836 -0.00001 -0.00003 -0.00003 -0.00006 1.94830 A9 1.86992 0.00000 0.00000 -0.00001 0.00000 1.86991 A10 1.81338 0.00000 -0.00004 0.00000 -0.00004 1.81334 A11 1.94681 0.00000 -0.00002 0.00001 -0.00001 1.94680 A12 1.94478 -0.00001 0.00005 -0.00007 -0.00002 1.94476 A13 1.92427 0.00001 0.00000 0.00008 0.00009 1.92436 A14 1.95113 0.00000 0.00004 -0.00006 -0.00002 1.95111 A15 1.88401 0.00000 -0.00003 0.00003 0.00000 1.88402 A16 1.79057 0.00000 -0.00008 -0.00003 -0.00012 1.79045 A17 1.95060 0.00001 0.00005 -0.00001 0.00004 1.95064 A18 1.95451 -0.00001 -0.00007 0.00006 -0.00001 1.95450 A19 1.98227 0.00000 0.00006 0.00004 0.00010 1.98236 A20 1.92525 0.00000 0.00000 -0.00006 -0.00005 1.92520 A21 1.86269 0.00001 0.00002 0.00001 0.00003 1.86273 A22 1.66131 -0.00001 -0.00005 -0.00002 -0.00007 1.66125 A23 2.03889 0.00000 0.00005 0.00003 0.00008 2.03897 A24 1.97150 0.00001 -0.00006 0.00005 -0.00001 1.97149 A25 1.99701 0.00002 0.00007 0.00002 0.00010 1.99711 A26 1.93067 -0.00001 -0.00001 -0.00009 -0.00011 1.93056 A27 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A28 2.04756 0.00001 0.00008 -0.00002 0.00006 2.04763 A29 1.91341 0.00000 0.00003 -0.00003 0.00000 1.91341 A30 1.85796 0.00000 0.00002 -0.00002 0.00000 1.85795 A31 1.95048 -0.00001 -0.00007 0.00003 -0.00004 1.95044 A32 1.81686 0.00000 0.00000 0.00001 0.00001 1.81687 A33 1.86386 0.00000 -0.00006 0.00003 -0.00003 1.86383 A34 2.21691 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1.93194 A53 1.94476 0.00001 0.00000 0.00004 0.00003 1.94479 A54 1.91108 0.00002 0.00010 0.00006 0.00017 1.91124 A55 1.89316 0.00000 -0.00012 0.00012 0.00000 1.89316 A56 1.94995 0.00000 -0.00003 -0.00004 -0.00006 1.94988 A57 1.83092 -0.00001 -0.00005 -0.00008 -0.00013 1.83078 A58 1.97806 0.00000 0.00000 0.00003 0.00004 1.97810 A59 1.86211 0.00001 0.00006 0.00001 0.00007 1.86218 A60 1.91744 0.00000 -0.00007 0.00007 0.00000 1.91744 A61 1.90436 -0.00001 0.00001 -0.00005 -0.00004 1.90432 A62 1.93093 0.00000 0.00006 -0.00009 -0.00003 1.93090 A63 1.86632 0.00000 -0.00007 0.00002 -0.00005 1.86627 A64 1.98026 0.00000 0.00000 0.00004 0.00004 1.98030 A65 1.88984 0.00000 -0.00001 -0.00002 -0.00003 1.88981 A66 1.91674 0.00000 0.00001 0.00003 0.00004 1.91678 A67 1.92233 0.00000 -0.00006 0.00000 -0.00006 1.92227 A68 1.88079 0.00000 0.00007 -0.00002 0.00005 1.88084 A69 1.87097 0.00000 -0.00001 -0.00003 -0.00004 1.87093 A70 2.02693 -0.00001 -0.00002 -0.00002 -0.00004 2.02689 A71 1.90610 0.00000 0.00003 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-0.00034 -1.00287 D159 1.13174 0.00000 0.00000 -0.00034 -0.00034 1.13140 D160 -3.07246 0.00000 0.00001 -0.00038 -0.00037 -3.07283 D161 3.08589 0.00000 0.00002 -0.00029 -0.00027 3.08562 D162 -1.06303 0.00000 0.00003 -0.00030 -0.00027 -1.06329 D163 1.01595 0.00000 0.00004 -0.00034 -0.00029 1.01566 D164 0.98445 0.00000 0.00004 -0.00043 -0.00039 0.98406 D165 3.11871 0.00000 0.00005 -0.00044 -0.00038 3.11833 D166 -1.08549 0.00000 0.00007 -0.00048 -0.00041 -1.08590 D167 -0.31149 -0.00001 0.00008 0.00025 0.00033 -0.31116 D168 1.79803 0.00000 0.00011 0.00020 0.00030 1.79833 D169 -2.42256 -0.00001 0.00008 0.00020 0.00028 -2.42228 D170 0.78612 0.00000 0.00001 -0.00012 -0.00011 0.78602 D171 2.84317 0.00000 -0.00001 -0.00007 -0.00008 2.84309 D172 -1.31632 0.00001 0.00000 0.00000 -0.00001 -1.31633 D173 -1.30584 0.00000 0.00002 -0.00011 -0.00009 -1.30593 D174 0.75121 0.00000 0.00000 -0.00006 -0.00006 0.75115 D175 2.87490 0.00000 0.00000 0.00000 0.00001 2.87491 D176 2.85892 0.00000 0.00010 -0.00021 -0.00012 2.85881 D177 -1.36721 0.00000 0.00007 -0.00016 -0.00009 -1.36730 D178 0.75648 0.00000 0.00008 -0.00010 -0.00002 0.75646 D179 -0.88094 0.00000 -0.00012 -0.00012 -0.00023 -0.88117 D180 -2.98124 0.00000 -0.00008 -0.00017 -0.00025 -2.98149 D181 1.23655 0.00000 -0.00005 -0.00023 -0.00028 1.23627 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001870 0.001800 NO RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-9.157500D-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 -2.531169 -1.249781 0.052350 2 6 0 -2.744227 -1.320730 -1.449694 3 6 0 -3.617027 -0.063680 -1.753262 4 6 0 -3.730333 0.651099 -0.381761 5 6 0 -3.759190 -0.553224 0.631286 6 6 0 -2.541942 1.641351 -0.143518 7 6 0 -1.364541 -1.348929 0.705516 8 6 0 0.004782 -1.430123 0.100405 9 6 0 -1.123231 1.146397 -0.503965 10 6 0 0.860567 -0.203926 0.558533 11 6 0 2.262281 -0.167596 -0.139636 12 6 0 2.174006 0.545320 -1.497690 13 6 0 1.737321 2.021055 -1.386099 14 6 0 0.979695 2.338534 -0.086891 15 6 0 0.079576 1.196094 0.481003 16 6 0 -0.293886 1.614360 1.914901 17 6 0 -3.690311 -0.142905 2.104749 18 6 0 -5.058505 -1.378486 0.460334 19 8 0 -0.882566 0.868286 -1.673258 20 16 0 2.941928 -1.917280 -0.422006 21 6 0 4.654369 -1.665591 0.208316 22 6 0 4.955439 -0.172249 0.255717 23 16 0 3.503397 0.653240 0.993654 24 1 0 -1.808803 -1.310506 -2.007076 25 1 0 -3.266505 -2.248270 -1.712061 26 1 0 -4.609107 -0.342383 -2.117907 27 1 0 -3.150057 0.573317 -2.504053 28 1 0 -4.652595 1.239310 -0.300205 29 1 0 -2.587724 2.030133 0.873059 30 1 0 -2.706945 2.492093 -0.815801 31 1 0 -1.372051 -1.213094 1.785318 32 1 0 0.524925 -2.332254 0.434322 33 1 0 -0.050293 -1.468658 -0.989084 34 1 0 1.056591 -0.372522 1.622517 35 1 0 1.437153 -0.002209 -2.092764 36 1 0 3.129794 0.465040 -2.022113 37 1 0 1.116165 2.260841 -2.251767 38 1 0 2.616580 2.672766 -1.427973 39 1 0 1.698766 2.598152 0.694635 40 1 0 0.360944 3.233754 -0.225911 41 1 0 -0.782186 2.593639 1.938560 42 1 0 -0.947562 0.891202 2.402986 43 1 0 0.615616 1.690826 2.518747 44 1 0 -2.843986 0.500929 2.337361 45 1 0 -4.601380 0.397559 2.382935 46 1 0 -3.620689 -1.026399 2.748239 47 1 0 -5.184467 -1.795482 -0.539836 48 1 0 -5.061374 -2.215098 1.166525 49 1 0 -5.934182 -0.755660 0.674509 50 1 0 4.733811 -2.105416 1.205154 51 1 0 5.338137 -2.187240 -0.467788 52 1 0 5.819940 0.044317 0.889594 53 1 0 5.144755 0.227723 -0.743988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058039 0.1481641 0.1400228 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 2533.0140235695 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 = 2532.9328629707 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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 0.000081 0.000004 -0.000006 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= 26623323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1792 1315. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2963 1991. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87832240 A.U. after 6 cycles NFock= 6 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 0.000001846 0.000006903 0.000009989 2 6 -0.000005571 0.000002088 0.000005555 3 6 -0.000009328 0.000003097 0.000000003 4 6 -0.000005279 0.000002984 0.000009388 5 6 0.000001197 0.000009778 0.000002630 6 6 -0.000003672 0.000000943 0.000007462 7 6 -0.000001378 -0.000001332 0.000005148 8 6 0.000008496 -0.000005264 -0.000005912 9 6 -0.000006620 -0.000001939 -0.000000212 10 6 0.000001788 0.000005063 -0.000006984 11 6 0.000009468 -0.000005952 -0.000005389 12 6 -0.000004950 -0.000009243 -0.000003702 13 6 -0.000006905 -0.000002854 -0.000003487 14 6 -0.000003335 0.000001749 0.000005272 15 6 0.000006095 -0.000001642 0.000006907 16 6 0.000003177 0.000007321 0.000004379 17 6 0.000008624 0.000009898 0.000013754 18 6 0.000001865 0.000010713 0.000012824 19 8 -0.000009643 -0.000000745 -0.000001142 20 16 -0.000004709 -0.000016571 -0.000020550 21 6 0.000007804 -0.000009174 -0.000016810 22 6 0.000011306 -0.000016989 -0.000014046 23 16 -0.000003422 -0.000004063 -0.000013173 24 1 -0.000007467 -0.000001216 0.000001980 25 1 -0.000002415 -0.000000003 0.000004026 26 1 -0.000008977 0.000005222 0.000006169 27 1 -0.000012282 -0.000000610 0.000004600 28 1 -0.000006059 0.000007837 0.000010422 29 1 -0.000004192 0.000007764 0.000007921 30 1 -0.000010698 0.000004439 0.000009107 31 1 0.000007776 0.000002789 0.000004437 32 1 0.000005835 -0.000002682 -0.000007799 33 1 0.000001120 -0.000003951 -0.000002729 34 1 0.000005780 -0.000000229 -0.000006723 35 1 -0.000004114 -0.000008959 -0.000006987 36 1 -0.000000004 -0.000008899 -0.000010406 37 1 -0.000009054 -0.000006900 -0.000003531 38 1 -0.000005343 -0.000008709 -0.000005540 39 1 -0.000002165 0.000001439 -0.000003335 40 1 -0.000006681 -0.000000235 0.000000874 41 1 0.000001597 0.000004216 0.000005693 42 1 0.000007705 0.000007770 -0.000000288 43 1 0.000005932 0.000002868 -0.000001173 44 1 0.000003695 0.000010130 0.000008364 45 1 0.000004479 0.000012789 0.000012506 46 1 0.000008349 0.000010741 0.000009307 47 1 -0.000002476 0.000008850 0.000011462 48 1 0.000003997 0.000010515 0.000010888 49 1 0.000000353 0.000013352 0.000012997 50 1 0.000012543 -0.000010719 -0.000011358 51 1 0.000007094 -0.000014390 -0.000017892 52 1 0.000006443 -0.000014204 -0.000015478 53 1 0.000002375 -0.000013783 -0.000019421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020550 RMS 0.000007912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014690 RMS 0.000002404 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 6 7 8 9 10 11 12 13 14 15 16 DE= -5.33D-08 DEPred=-9.16D-08 R= 5.82D-01 Trust test= 5.82D-01 RLast= 3.11D-03 DXMaxT set to 2.74D-01 ITU= 0 0 1 -1 1 1 0 1 1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00209 0.00234 0.00276 0.00284 0.00294 Eigenvalues --- 0.00429 0.00619 0.00762 0.01060 0.01145 Eigenvalues --- 0.01211 0.01436 0.01651 0.02037 0.02088 Eigenvalues --- 0.02346 0.02813 0.03006 0.03042 0.03490 Eigenvalues --- 0.03562 0.03681 0.03904 0.03952 0.04133 Eigenvalues --- 0.04235 0.04432 0.04552 0.04655 0.04748 Eigenvalues --- 0.04769 0.04911 0.04981 0.05163 0.05179 Eigenvalues --- 0.05207 0.05243 0.05340 0.05455 0.05548 Eigenvalues --- 0.05583 0.05590 0.05658 0.05773 0.05796 Eigenvalues --- 0.05852 0.05926 0.06195 0.06329 0.06420 Eigenvalues --- 0.06876 0.07268 0.07432 0.07704 0.08080 Eigenvalues --- 0.08159 0.08237 0.08388 0.08551 0.08650 Eigenvalues --- 0.08887 0.08909 0.08993 0.09623 0.09881 Eigenvalues --- 0.10028 0.10064 0.10345 0.10583 0.10927 Eigenvalues --- 0.11123 0.11423 0.11875 0.12215 0.12418 Eigenvalues --- 0.12833 0.14993 0.15666 0.15885 0.15957 Eigenvalues --- 0.15990 0.16000 0.16004 0.16021 0.16023 Eigenvalues --- 0.16068 0.16228 0.16550 0.17269 0.18149 Eigenvalues --- 0.19476 0.19797 0.20450 0.20543 0.20598 Eigenvalues --- 0.21172 0.21305 0.23266 0.24087 0.24501 Eigenvalues --- 0.24934 0.25239 0.25525 0.25710 0.26044 Eigenvalues --- 0.26399 0.27057 0.27496 0.27782 0.27908 Eigenvalues --- 0.28263 0.28726 0.28836 0.29169 0.29250 Eigenvalues --- 0.29642 0.30042 0.30724 0.32027 0.33168 Eigenvalues --- 0.33358 0.33593 0.33741 0.33786 0.33805 Eigenvalues --- 0.33930 0.33970 0.33985 0.34003 0.34034 Eigenvalues --- 0.34043 0.34075 0.34081 0.34106 0.34118 Eigenvalues --- 0.34174 0.34205 0.34237 0.34255 0.34316 Eigenvalues --- 0.34345 0.34363 0.34507 0.34595 0.34702 Eigenvalues --- 0.34994 0.35115 0.35172 0.35313 0.36722 Eigenvalues --- 0.39987 0.54628 0.87271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.90913141D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.73763 0.14616 0.06683 0.03414 0.01523 Iteration 1 RMS(Cart)= 0.00017038 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87000 0.00000 0.00000 0.00000 0.00000 2.87000 R2 2.88355 -0.00001 0.00000 -0.00003 -0.00002 2.88353 R3 2.53356 0.00000 -0.00001 0.00000 -0.00001 2.53355 R4 2.94828 0.00000 0.00000 0.00001 0.00001 2.94829 R5 2.05780 0.00000 0.00000 -0.00001 -0.00001 2.05780 R6 2.07177 0.00000 0.00000 0.00001 0.00001 2.07177 R7 2.93045 0.00000 0.00000 -0.00001 -0.00001 2.93045 R8 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R9 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R10 2.97444 0.00001 0.00001 0.00000 0.00001 2.97445 R11 2.95767 0.00000 -0.00001 0.00001 0.00000 2.95767 R12 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 R13 2.89332 0.00000 0.00000 0.00000 0.00000 2.89331 R14 2.92664 0.00000 0.00000 0.00001 0.00000 2.92664 R15 2.92000 0.00000 -0.00001 0.00001 0.00000 2.92001 R16 2.05857 0.00000 0.00001 0.00000 0.00000 2.05857 R17 2.07264 0.00000 0.00000 0.00000 0.00000 2.07263 R18 2.83320 0.00001 0.00001 0.00000 0.00001 2.83321 R19 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R20 2.95536 0.00001 0.00000 0.00001 0.00001 2.95536 R21 2.06654 0.00000 0.00000 0.00000 -0.00001 2.06653 R22 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R23 2.93935 0.00001 0.00001 0.00001 0.00002 2.93936 R24 2.31637 0.00000 -0.00001 0.00000 0.00000 2.31637 R25 2.96004 -0.00001 0.00000 -0.00002 -0.00003 2.96001 R26 3.03300 -0.00001 0.00001 -0.00004 -0.00003 3.03298 R27 2.06915 0.00000 -0.00001 0.00001 0.00000 2.06915 R28 2.90327 -0.00001 -0.00002 -0.00001 -0.00003 2.90325 R29 3.58702 -0.00001 0.00002 -0.00007 -0.00005 3.58697 R30 3.53459 0.00000 0.00001 0.00001 0.00001 3.53460 R31 2.91590 0.00000 -0.00001 0.00001 -0.00001 2.91590 R32 2.06738 0.00000 0.00000 0.00000 0.00001 2.06738 R33 2.06577 0.00000 0.00001 0.00000 0.00001 2.06578 R34 2.90473 0.00000 0.00000 0.00001 0.00001 2.90474 R35 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R36 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R37 2.95057 0.00000 0.00002 -0.00002 0.00000 2.95057 R38 2.06599 0.00000 0.00000 0.00001 0.00001 2.06600 R39 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R40 2.90949 0.00000 0.00000 0.00000 0.00000 2.90949 R41 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R42 2.06013 -0.00001 -0.00001 0.00000 -0.00001 2.06012 R43 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R44 2.05702 0.00000 0.00000 0.00001 0.00001 2.05703 R45 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R46 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R47 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R48 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R49 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R50 3.48095 0.00000 -0.00001 -0.00001 -0.00001 3.48094 R51 2.88018 0.00000 0.00000 -0.00001 0.00000 2.88018 R52 2.06443 0.00000 0.00001 0.00000 0.00001 2.06444 R53 2.06731 0.00000 0.00000 0.00000 0.00000 2.06730 R54 3.45071 0.00000 -0.00001 0.00002 0.00001 3.45072 R55 2.06669 0.00000 0.00000 -0.00001 0.00000 2.06669 R56 2.06597 0.00000 0.00000 0.00000 0.00001 2.06598 A1 1.85840 0.00000 0.00000 0.00000 0.00000 1.85841 A2 2.21485 0.00000 0.00001 0.00001 0.00002 2.21487 A3 2.15221 0.00000 -0.00001 -0.00003 -0.00004 2.15218 A4 1.80624 0.00000 0.00001 0.00000 0.00001 1.80625 A5 1.96631 0.00000 -0.00002 0.00001 -0.00002 1.96630 A6 1.92094 0.00000 0.00002 -0.00002 0.00001 1.92095 A7 1.95347 0.00000 -0.00002 0.00003 0.00001 1.95347 A8 1.94830 0.00000 0.00001 -0.00001 0.00000 1.94830 A9 1.86991 0.00000 0.00000 -0.00001 0.00000 1.86991 A10 1.81334 0.00000 0.00000 -0.00001 -0.00001 1.81332 A11 1.94680 0.00000 0.00000 0.00001 0.00000 1.94680 A12 1.94476 0.00000 0.00002 0.00000 0.00002 1.94478 A13 1.92436 0.00000 -0.00002 0.00002 0.00000 1.92436 A14 1.95111 0.00000 0.00001 0.00000 0.00001 1.95112 A15 1.88402 0.00000 -0.00001 -0.00001 -0.00002 1.88400 A16 1.79045 0.00000 0.00002 0.00000 0.00002 1.79047 A17 1.95064 0.00000 0.00000 0.00000 0.00000 1.95065 A18 1.95450 0.00000 -0.00001 0.00000 -0.00002 1.95449 A19 1.98236 0.00000 -0.00002 0.00002 0.00000 1.98236 A20 1.92520 0.00000 0.00002 -0.00001 0.00001 1.92521 A21 1.86273 0.00000 0.00000 -0.00001 -0.00001 1.86272 A22 1.66125 0.00000 0.00001 0.00000 0.00001 1.66126 A23 2.03897 0.00000 -0.00001 -0.00002 -0.00004 2.03894 A24 1.97149 0.00000 -0.00001 0.00001 0.00000 1.97148 A25 1.99711 0.00000 -0.00001 0.00003 0.00002 1.99713 A26 1.93056 0.00000 0.00003 -0.00002 0.00001 1.93058 A27 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A28 2.04763 0.00000 0.00000 0.00003 0.00003 2.04766 A29 1.91341 0.00000 0.00001 0.00000 0.00000 1.91341 A30 1.85795 0.00000 0.00001 -0.00003 -0.00002 1.85794 A31 1.95044 0.00000 -0.00001 -0.00001 -0.00001 1.95043 A32 1.81687 0.00000 0.00000 0.00001 0.00000 1.81688 A33 1.86383 0.00000 -0.00001 0.00000 -0.00001 1.86382 A34 2.21695 0.00000 0.00000 0.00001 0.00001 2.21697 A35 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05796 A36 1.99709 0.00000 0.00000 0.00000 0.00000 1.99709 A37 1.91675 0.00000 0.00002 -0.00001 0.00001 1.91676 A38 1.93462 0.00000 -0.00002 0.00002 0.00000 1.93462 A39 1.93764 0.00000 0.00000 0.00000 0.00001 1.93764 A40 1.87243 0.00000 -0.00003 0.00000 -0.00003 1.87240 A41 1.92588 0.00000 0.00002 -0.00001 0.00002 1.92590 A42 1.87512 0.00000 -0.00001 0.00000 0.00000 1.87511 A43 2.15561 0.00000 0.00000 0.00002 0.00002 2.15562 A44 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A45 2.04822 0.00000 0.00000 -0.00001 -0.00001 2.04820 A46 1.95767 0.00000 0.00001 -0.00004 -0.00003 1.95765 A47 1.98614 0.00000 0.00002 0.00000 0.00002 1.98616 A48 1.83578 0.00000 0.00001 0.00002 0.00003 1.83581 A49 1.97543 0.00000 -0.00002 0.00001 -0.00001 1.97542 A50 1.85093 0.00000 0.00000 0.00001 0.00001 1.85094 A51 1.84249 0.00000 -0.00002 0.00000 -0.00002 1.84247 A52 1.93194 0.00001 0.00002 -0.00001 0.00002 1.93195 A53 1.94479 0.00000 0.00000 0.00000 -0.00001 1.94479 A54 1.91124 0.00000 -0.00002 0.00002 0.00001 1.91125 A55 1.89316 0.00000 -0.00003 -0.00002 -0.00005 1.89311 A56 1.94988 0.00000 0.00001 -0.00002 -0.00001 1.94987 A57 1.83078 0.00001 0.00001 0.00003 0.00005 1.83083 A58 1.97810 -0.00001 -0.00001 -0.00002 -0.00003 1.97806 A59 1.86218 0.00000 -0.00001 0.00003 0.00003 1.86220 A60 1.91744 0.00000 -0.00002 -0.00001 -0.00003 1.91741 A61 1.90432 0.00000 0.00001 0.00000 0.00002 1.90434 A62 1.93090 0.00000 0.00002 -0.00001 0.00002 1.93092 A63 1.86627 0.00000 0.00000 0.00000 0.00000 1.86628 A64 1.98030 0.00000 -0.00001 0.00001 0.00000 1.98029 A65 1.88981 0.00000 0.00001 -0.00001 -0.00001 1.88980 A66 1.91678 0.00000 -0.00001 0.00000 -0.00001 1.91677 A67 1.92227 0.00000 0.00000 0.00000 0.00001 1.92228 A68 1.88084 0.00000 0.00000 0.00002 0.00002 1.88086 A69 1.87093 0.00000 0.00001 -0.00001 0.00000 1.87093 A70 2.02689 0.00000 0.00001 0.00001 0.00001 2.02690 A71 1.90612 0.00000 0.00000 0.00001 0.00001 1.90612 A72 1.91710 0.00000 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1.11704 D125 -2.31904 0.00000 0.00004 0.00011 0.00015 -2.31888 D126 1.83324 0.00000 0.00003 0.00014 0.00017 1.83341 D127 -0.25262 0.00000 0.00003 0.00016 0.00019 -0.25243 D128 2.70983 0.00000 -0.00003 -0.00007 -0.00010 2.70974 D129 -1.42663 0.00000 0.00000 -0.00008 -0.00008 -1.42671 D130 0.62087 0.00000 -0.00002 -0.00009 -0.00012 0.62075 D131 -0.38477 0.00000 0.00003 0.00003 0.00005 -0.38472 D132 -2.52436 0.00000 0.00002 0.00003 0.00005 -2.52431 D133 1.72122 0.00000 0.00002 0.00005 0.00007 1.72129 D134 1.68735 0.00000 0.00002 0.00005 0.00008 1.68743 D135 -0.45224 0.00000 0.00002 0.00006 0.00008 -0.45216 D136 -2.48984 0.00000 0.00001 0.00008 0.00009 -2.48974 D137 -2.54732 0.00000 0.00004 0.00006 0.00010 -2.54722 D138 1.59628 0.00000 0.00004 0.00006 0.00010 1.59638 D139 -0.44132 0.00000 0.00003 0.00008 0.00012 -0.44121 D140 -0.58702 0.00000 -0.00004 -0.00001 -0.00005 -0.58707 D141 1.52651 0.00000 -0.00005 0.00002 -0.00003 1.52648 D142 -2.74449 0.00000 -0.00005 0.00000 -0.00004 -2.74453 D143 1.53452 0.00000 -0.00004 -0.00002 -0.00005 1.53446 D144 -2.63514 0.00000 -0.00005 0.00001 -0.00003 -2.63517 D145 -0.62295 0.00000 -0.00004 -0.00001 -0.00005 -0.62300 D146 -2.71318 0.00000 -0.00002 -0.00002 -0.00005 -2.71323 D147 -0.59965 0.00000 -0.00003 0.00001 -0.00002 -0.59967 D148 1.41253 0.00000 -0.00003 -0.00002 -0.00004 1.41249 D149 -1.26087 0.00000 0.00002 -0.00007 -0.00005 -1.26092 D150 0.85756 0.00000 0.00003 -0.00005 -0.00002 0.85754 D151 2.91355 0.00000 0.00000 -0.00006 -0.00007 2.91348 D152 2.88861 0.00000 0.00002 -0.00010 -0.00007 2.88853 D153 -1.27615 0.00000 0.00003 -0.00008 -0.00005 -1.27619 D154 0.77984 0.00000 0.00000 -0.00009 -0.00009 0.77975 D155 0.90832 0.00000 0.00003 -0.00009 -0.00006 0.90826 D156 3.02675 0.00000 0.00003 -0.00007 -0.00003 3.02672 D157 -1.20045 0.00000 0.00001 -0.00008 -0.00008 -1.20052 D158 -1.00287 0.00000 0.00006 0.00015 0.00021 -1.00266 D159 1.13140 0.00000 0.00006 0.00016 0.00022 1.13162 D160 -3.07283 0.00000 0.00007 0.00015 0.00023 -3.07261 D161 3.08562 0.00000 0.00005 0.00013 0.00017 3.08580 D162 -1.06329 0.00000 0.00005 0.00013 0.00018 -1.06311 D163 1.01566 0.00000 0.00006 0.00013 0.00019 1.01585 D164 0.98406 0.00000 0.00008 0.00014 0.00022 0.98428 D165 3.11833 0.00000 0.00008 0.00014 0.00023 3.11856 D166 -1.08590 0.00000 0.00010 0.00014 0.00024 -1.08567 D167 -0.31116 0.00000 -0.00003 -0.00018 -0.00021 -0.31137 D168 1.79833 0.00000 -0.00001 -0.00018 -0.00019 1.79814 D169 -2.42228 0.00000 -0.00001 -0.00019 -0.00020 -2.42248 D170 0.78602 0.00000 0.00002 0.00013 0.00015 0.78616 D171 2.84309 0.00000 0.00001 0.00010 0.00010 2.84320 D172 -1.31633 0.00000 -0.00001 0.00014 0.00013 -1.31620 D173 -1.30593 0.00000 0.00002 0.00011 0.00013 -1.30580 D174 0.75115 0.00000 0.00001 0.00008 0.00009 0.75124 D175 2.87491 0.00000 -0.00001 0.00013 0.00012 2.87503 D176 2.85881 0.00000 0.00005 0.00008 0.00012 2.85893 D177 -1.36730 0.00000 0.00003 0.00005 0.00008 -1.36722 D178 0.75646 0.00000 0.00001 0.00009 0.00011 0.75657 D179 -0.88117 0.00000 0.00001 -0.00001 0.00000 -0.88116 D180 -2.98149 0.00000 0.00003 0.00000 0.00003 -2.98147 D181 1.23627 0.00000 0.00004 -0.00001 0.00003 1.23630 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.809173D-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) 1.5259 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3407 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5602 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0963 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0897 -DE/DX = 0.0 ! ! R10 R(4,5) 1.574 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5651 -DE/DX = 0.0 ! ! R12 R(4,28) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,17) 1.5311 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5487 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5452 -DE/DX = 0.0 ! ! R16 R(6,29) 1.0893 -DE/DX = 0.0 ! ! R17 R(6,30) 1.0968 -DE/DX = 0.0 ! ! R18 R(7,8) 1.4993 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0883 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5639 -DE/DX = 0.0 ! ! R21 R(8,32) 1.0936 -DE/DX = 0.0 ! ! R22 R(8,33) 1.0916 -DE/DX = 0.0 ! ! R23 R(9,15) 1.5554 -DE/DX = 0.0 ! ! R24 R(9,19) 1.2258 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5664 -DE/DX = 0.0 ! ! R26 R(10,15) 1.605 -DE/DX = 0.0 ! ! R27 R(10,34) 1.0949 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5363 -DE/DX = 0.0 ! ! R29 R(11,20) 1.8982 -DE/DX = 0.0 ! ! R30 R(11,23) 1.8704 -DE/DX = 0.0 ! ! R31 R(12,13) 1.543 -DE/DX = 0.0 ! ! R32 R(12,35) 1.094 -DE/DX = 0.0 ! ! R33 R(12,36) 1.0932 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5371 -DE/DX = 0.0 ! ! R35 R(13,37) 1.0921 -DE/DX = 0.0 ! ! R36 R(13,38) 1.0953 -DE/DX = 0.0 ! ! R37 R(14,15) 1.5614 -DE/DX = 0.0 ! ! R38 R(14,39) 1.0933 -DE/DX = 0.0 ! ! R39 R(14,40) 1.0971 -DE/DX = 0.0 ! ! R40 R(15,16) 1.5396 -DE/DX = 0.0 ! ! R41 R(16,41) 1.0945 -DE/DX = 0.0 ! ! R42 R(16,42) 1.0902 -DE/DX = 0.0 ! ! R43 R(16,43) 1.0944 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0885 -DE/DX = 0.0 ! ! R45 R(17,45) 1.0952 -DE/DX = 0.0 ! ! R46 R(17,46) 1.0952 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0909 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0948 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0957 -DE/DX = 0.0 ! ! R50 R(20,21) 1.842 -DE/DX = 0.0 ! ! R51 R(21,22) 1.5241 -DE/DX = 0.0 ! ! R52 R(21,50) 1.0924 -DE/DX = 0.0 ! ! R53 R(21,51) 1.094 -DE/DX = 0.0 ! ! R54 R(22,23) 1.826 -DE/DX = 0.0 ! ! R55 R(22,52) 1.0936 -DE/DX = 0.0 ! ! R56 R(22,53) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4787 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.9018 -DE/DX = 0.0 ! ! A3 A(5,1,7) 123.3128 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.49 -DE/DX = 0.0 ! ! A5 A(1,2,24) 112.6613 -DE/DX = 0.0 ! ! A6 A(1,2,25) 110.062 -DE/DX = 0.0 ! ! A7 A(3,2,24) 111.9255 -DE/DX = 0.0 ! ! A8 A(3,2,25) 111.6293 -DE/DX = 0.0 ! ! A9 A(24,2,25) 107.1381 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.8965 -DE/DX = 0.0 ! ! A11 A(2,3,26) 111.5434 -DE/DX = 0.0 ! ! A12 A(2,3,27) 111.4266 -DE/DX = 0.0 ! ! A13 A(4,3,26) 110.2576 -DE/DX = 0.0 ! ! A14 A(4,3,27) 111.7906 -DE/DX = 0.0 ! ! A15 A(26,3,27) 107.9462 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.5852 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7636 -DE/DX = 0.0 ! ! A18 A(3,4,28) 111.9849 -DE/DX = 0.0 ! ! A19 A(5,4,6) 113.5811 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.3058 -DE/DX = 0.0 ! ! A21 A(6,4,28) 106.7264 -DE/DX = 0.0 ! ! A22 A(1,5,4) 95.1826 -DE/DX = 0.0 ! ! A23 A(1,5,17) 116.8244 -DE/DX = 0.0 ! ! A24 A(1,5,18) 112.9579 -DE/DX = 0.0 ! ! A25 A(4,5,17) 114.426 -DE/DX = 0.0 ! ! A26 A(4,5,18) 110.613 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.6652 -DE/DX = 0.0 ! ! A28 A(4,6,9) 117.3204 -DE/DX = 0.0 ! ! A29 A(4,6,29) 109.6301 -DE/DX = 0.0 ! ! A30 A(4,6,30) 106.4529 -DE/DX = 0.0 ! ! A31 A(9,6,29) 111.7522 -DE/DX = 0.0 ! ! A32 A(9,6,30) 104.0992 -DE/DX = 0.0 ! ! A33 A(29,6,30) 106.7894 -DE/DX = 0.0 ! ! A34 A(1,7,8) 127.0219 -DE/DX = 0.0 ! ! A35 A(1,7,31) 117.9128 -DE/DX = 0.0 ! ! A36 A(8,7,31) 114.4249 -DE/DX = 0.0 ! ! A37 A(7,8,10) 109.8214 -DE/DX = 0.0 ! ! A38 A(7,8,32) 110.8456 -DE/DX = 0.0 ! ! A39 A(7,8,33) 111.0184 -DE/DX = 0.0 ! ! A40 A(10,8,32) 107.2825 -DE/DX = 0.0 ! ! A41 A(10,8,33) 110.3449 -DE/DX = 0.0 ! ! A42 A(32,8,33) 107.4362 -DE/DX = 0.0 ! ! A43 A(6,9,15) 123.5072 -DE/DX = 0.0 ! ! A44 A(6,9,19) 118.3895 -DE/DX = 0.0 ! ! A45 A(15,9,19) 117.3542 -DE/DX = 0.0 ! ! A46 A(8,10,11) 112.1665 -DE/DX = 0.0 ! ! A47 A(8,10,15) 113.7974 -DE/DX = 0.0 ! ! A48 A(8,10,34) 105.1823 -DE/DX = 0.0 ! ! A49 A(11,10,15) 113.1838 -DE/DX = 0.0 ! ! A50 A(11,10,34) 106.0503 -DE/DX = 0.0 ! ! A51 A(15,10,34) 105.567 -DE/DX = 0.0 ! ! A52 A(10,11,12) 110.6917 -DE/DX = 0.0 ! ! A53 A(10,11,20) 111.4284 -DE/DX = 0.0 ! ! A54 A(10,11,23) 109.5061 -DE/DX = 0.0 ! ! A55 A(12,11,20) 108.4702 -DE/DX = 0.0 ! ! A56 A(12,11,23) 111.72 -DE/DX = 0.0 ! ! A57 A(20,11,23) 104.8962 -DE/DX = 0.0 ! ! A58 A(11,12,13) 113.3365 -DE/DX = 0.0 ! ! A59 A(11,12,35) 106.6949 -DE/DX = 0.0 ! ! A60 A(11,12,36) 109.8613 -DE/DX = 0.0 ! ! A61 A(13,12,35) 109.1096 -DE/DX = 0.0 ! ! A62 A(13,12,36) 110.6325 -DE/DX = 0.0 ! ! A63 A(35,12,36) 106.9296 -DE/DX = 0.0 ! ! A64 A(12,13,14) 113.4626 -DE/DX = 0.0 ! ! A65 A(12,13,37) 108.2779 -DE/DX = 0.0 ! ! A66 A(12,13,38) 109.8235 -DE/DX = 0.0 ! ! A67 A(14,13,37) 110.138 -DE/DX = 0.0 ! ! A68 A(14,13,38) 107.7642 -DE/DX = 0.0 ! ! A69 A(37,13,38) 107.1964 -DE/DX = 0.0 ! ! A70 A(13,14,15) 116.132 -DE/DX = 0.0 ! ! A71 A(13,14,39) 109.2124 -DE/DX = 0.0 ! ! A72 A(13,14,40) 109.8415 -DE/DX = 0.0 ! ! A73 A(15,14,39) 107.0331 -DE/DX = 0.0 ! ! A74 A(15,14,40) 108.5425 -DE/DX = 0.0 ! ! A75 A(39,14,40) 105.5312 -DE/DX = 0.0 ! ! A76 A(9,15,10) 112.2719 -DE/DX = 0.0 ! ! A77 A(9,15,14) 103.819 -DE/DX = 0.0 ! ! A78 A(9,15,16) 114.2588 -DE/DX = 0.0 ! ! A79 A(10,15,14) 112.0424 -DE/DX = 0.0 ! ! A80 A(10,15,16) 108.0601 -DE/DX = 0.0 ! ! A81 A(14,15,16) 106.2481 -DE/DX = 0.0 ! ! A82 A(15,16,41) 111.8024 -DE/DX = 0.0 ! ! A83 A(15,16,42) 112.4702 -DE/DX = 0.0 ! ! A84 A(15,16,43) 109.3458 -DE/DX = 0.0 ! ! A85 A(41,16,42) 108.4403 -DE/DX = 0.0 ! ! A86 A(41,16,43) 107.2368 -DE/DX = 0.0 ! ! A87 A(42,16,43) 107.3152 -DE/DX = 0.0 ! ! A88 A(5,17,44) 113.5244 -DE/DX = 0.0 ! ! A89 A(5,17,45) 109.832 -DE/DX = 0.0 ! ! A90 A(5,17,46) 110.6166 -DE/DX = 0.0 ! ! A91 A(44,17,45) 107.4941 -DE/DX = 0.0 ! ! A92 A(44,17,46) 107.5869 -DE/DX = 0.0 ! ! A93 A(45,17,46) 107.561 -DE/DX = 0.0 ! ! A94 A(5,18,47) 113.6882 -DE/DX = 0.0 ! ! A95 A(5,18,48) 109.7669 -DE/DX = 0.0 ! ! A96 A(5,18,49) 110.2439 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.3962 -DE/DX = 0.0 ! ! A98 A(47,18,49) 107.7103 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.8294 -DE/DX = 0.0 ! ! A100 A(11,20,21) 98.9755 -DE/DX = 0.0 ! ! A101 A(20,21,22) 109.1569 -DE/DX = 0.0 ! ! A102 A(20,21,50) 108.9554 -DE/DX = 0.0 ! ! A103 A(20,21,51) 107.7235 -DE/DX = 0.0 ! ! A104 A(22,21,50) 110.5932 -DE/DX = 0.0 ! ! A105 A(22,21,51) 111.2823 -DE/DX = 0.0 ! ! A106 A(50,21,51) 109.057 -DE/DX = 0.0 ! ! A107 A(21,22,23) 107.363 -DE/DX = 0.0 ! ! A108 A(21,22,52) 111.6043 -DE/DX = 0.0 ! ! A109 A(21,22,53) 111.3602 -DE/DX = 0.0 ! ! A110 A(23,22,52) 107.748 -DE/DX = 0.0 ! ! A111 A(23,22,53) 109.9894 -DE/DX = 0.0 ! ! A112 A(52,22,53) 108.7034 -DE/DX = 0.0 ! ! A113 A(11,23,22) 94.8415 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 29.6511 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 150.7342 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -89.7653 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -130.1221 -DE/DX = 0.0 ! ! D5 D(7,1,2,24) -9.0391 -DE/DX = 0.0 ! ! D6 D(7,1,2,25) 110.4615 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -49.2139 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -169.9541 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) 65.7678 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 111.4667 -DE/DX = 0.0 ! ! D11 D(7,1,5,17) -9.2736 -DE/DX = 0.0 ! ! D12 D(7,1,5,18) -133.5516 -DE/DX = 0.0 ! ! D13 D(2,1,7,8) 5.8681 -DE/DX = 0.0 ! ! D14 D(2,1,7,31) 176.138 -DE/DX = 0.0 ! ! D15 D(5,1,7,8) -150.7584 -DE/DX = 0.0 ! ! D16 D(5,1,7,31) 19.5114 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 3.6731 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) -115.0871 -DE/DX = 0.0 ! ! D19 D(1,2,3,27) 124.1966 -DE/DX = 0.0 ! ! D20 D(24,2,3,4) -117.9055 -DE/DX = 0.0 ! ! D21 D(24,2,3,26) 123.3343 -DE/DX = 0.0 ! ! D22 D(24,2,3,27) 2.618 -DE/DX = 0.0 ! ! D23 D(25,2,3,4) 122.0073 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) 3.2471 -DE/DX = 0.0 ! ! D25 D(25,2,3,27) -117.4692 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -34.1781 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) 87.8601 -DE/DX = 0.0 ! ! D28 D(2,3,4,28) -152.4457 -DE/DX = 0.0 ! ! D29 D(26,3,4,5) 85.4607 -DE/DX = 0.0 ! ! D30 D(26,3,4,6) -152.501 -DE/DX = 0.0 ! ! D31 D(26,3,4,28) -32.8069 -DE/DX = 0.0 ! ! D32 D(27,3,4,5) -154.4558 -DE/DX = 0.0 ! ! D33 D(27,3,4,6) -32.4176 -DE/DX = 0.0 ! ! D34 D(27,3,4,28) 87.2766 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.0255 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 172.6306 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -66.8826 -DE/DX = 0.0 ! ! D38 D(6,4,5,1) -70.7697 -DE/DX = 0.0 ! ! D39 D(6,4,5,17) 51.8354 -DE/DX = 0.0 ! ! D40 D(6,4,5,18) 172.3223 -DE/DX = 0.0 ! ! D41 D(28,4,5,1) 169.4717 -DE/DX = 0.0 ! ! D42 D(28,4,5,17) -67.9233 -DE/DX = 0.0 ! ! D43 D(28,4,5,18) 52.5636 -DE/DX = 0.0 ! ! D44 D(3,4,6,9) -44.2329 -DE/DX = 0.0 ! ! D45 D(3,4,6,29) -173.0704 -DE/DX = 0.0 ! ! D46 D(3,4,6,30) 71.7722 -DE/DX = 0.0 ! ! D47 D(5,4,6,9) 71.2508 -DE/DX = 0.0 ! ! D48 D(5,4,6,29) -57.5867 -DE/DX = 0.0 ! ! D49 D(5,4,6,30) -172.7441 -DE/DX = 0.0 ! ! D50 D(28,4,6,9) -166.9764 -DE/DX = 0.0 ! ! D51 D(28,4,6,29) 64.1861 -DE/DX = 0.0 ! ! D52 D(28,4,6,30) -50.9713 -DE/DX = 0.0 ! ! D53 D(1,5,17,44) 56.2357 -DE/DX = 0.0 ! ! D54 D(1,5,17,45) 176.602 -DE/DX = 0.0 ! ! D55 D(1,5,17,46) -64.8191 -DE/DX = 0.0 ! ! D56 D(4,5,17,44) -53.6918 -DE/DX = 0.0 ! ! D57 D(4,5,17,45) 66.6745 -DE/DX = 0.0 ! ! D58 D(4,5,17,46) -174.7466 -DE/DX = 0.0 ! ! D59 D(18,5,17,44) -176.3462 -DE/DX = 0.0 ! ! D60 D(18,5,17,45) -55.9799 -DE/DX = 0.0 ! ! D61 D(18,5,17,46) 62.599 -DE/DX = 0.0 ! ! D62 D(1,5,18,47) -45.9644 -DE/DX = 0.0 ! ! D63 D(1,5,18,48) 74.3398 -DE/DX = 0.0 ! ! D64 D(1,5,18,49) -167.0198 -DE/DX = 0.0 ! ! D65 D(4,5,18,47) 59.3516 -DE/DX = 0.0 ! ! D66 D(4,5,18,48) 179.6559 -DE/DX = 0.0 ! ! D67 D(4,5,18,49) -61.7037 -DE/DX = 0.0 ! ! D68 D(17,5,18,47) -175.6349 -DE/DX = 0.0 ! ! D69 D(17,5,18,48) -55.3307 -DE/DX = 0.0 ! ! D70 D(17,5,18,49) 63.3097 -DE/DX = 0.0 ! ! D71 D(4,6,9,15) -127.4434 -DE/DX = 0.0 ! ! D72 D(4,6,9,19) 62.748 -DE/DX = 0.0 ! ! D73 D(29,6,9,15) 0.3803 -DE/DX = 0.0 ! ! D74 D(29,6,9,19) -169.4283 -DE/DX = 0.0 ! ! D75 D(30,6,9,15) 115.2702 -DE/DX = 0.0 ! ! D76 D(30,6,9,19) -54.5383 -DE/DX = 0.0 ! ! D77 D(1,7,8,10) 118.3547 -DE/DX = 0.0 ! ! D78 D(1,7,8,32) -123.2756 -DE/DX = 0.0 ! ! D79 D(1,7,8,33) -3.9487 -DE/DX = 0.0 ! ! D80 D(31,7,8,10) -52.2047 -DE/DX = 0.0 ! ! D81 D(31,7,8,32) 66.165 -DE/DX = 0.0 ! ! D82 D(31,7,8,33) -174.5081 -DE/DX = 0.0 ! ! D83 D(7,8,10,11) -175.0792 -DE/DX = 0.0 ! ! D84 D(7,8,10,15) -44.9682 -DE/DX = 0.0 ! ! D85 D(7,8,10,34) 70.0926 -DE/DX = 0.0 ! ! D86 D(32,8,10,11) 64.3707 -DE/DX = 0.0 ! ! D87 D(32,8,10,15) -165.5184 -DE/DX = 0.0 ! ! D88 D(32,8,10,34) -50.4576 -DE/DX = 0.0 ! ! D89 D(33,8,10,11) -52.3768 -DE/DX = 0.0 ! ! D90 D(33,8,10,15) 77.7342 -DE/DX = 0.0 ! ! D91 D(33,8,10,34) -167.205 -DE/DX = 0.0 ! ! D92 D(6,9,15,10) 130.947 -DE/DX = 0.0 ! ! D93 D(6,9,15,14) -107.8296 -DE/DX = 0.0 ! ! D94 D(6,9,15,16) 7.4411 -DE/DX = 0.0 ! ! D95 D(19,9,15,10) -59.1465 -DE/DX = 0.0 ! ! D96 D(19,9,15,14) 62.077 -DE/DX = 0.0 ! ! D97 D(19,9,15,16) 177.3476 -DE/DX = 0.0 ! ! D98 D(8,10,11,12) 86.0375 -DE/DX = 0.0 ! ! D99 D(8,10,11,20) -34.7624 -DE/DX = 0.0 ! ! D100 D(8,10,11,23) -150.357 -DE/DX = 0.0 ! ! D101 D(15,10,11,12) -44.3883 -DE/DX = 0.0 ! ! D102 D(15,10,11,20) -165.1882 -DE/DX = 0.0 ! ! D103 D(15,10,11,23) 79.2172 -DE/DX = 0.0 ! ! D104 D(34,10,11,12) -159.6651 -DE/DX = 0.0 ! ! D105 D(34,10,11,20) 79.535 -DE/DX = 0.0 ! ! D106 D(34,10,11,23) -36.0596 -DE/DX = 0.0 ! ! D107 D(8,10,15,9) -21.7142 -DE/DX = 0.0 ! ! D108 D(8,10,15,14) -138.0921 -DE/DX = 0.0 ! ! D109 D(8,10,15,16) 105.1943 -DE/DX = 0.0 ! ! D110 D(11,10,15,9) 107.8877 -DE/DX = 0.0 ! ! D111 D(11,10,15,14) -8.4903 -DE/DX = 0.0 ! ! D112 D(11,10,15,16) -125.2038 -DE/DX = 0.0 ! ! D113 D(34,10,15,9) -136.5476 -DE/DX = 0.0 ! ! D114 D(34,10,15,14) 107.0745 -DE/DX = 0.0 ! ! D115 D(34,10,15,16) -9.6391 -DE/DX = 0.0 ! ! D116 D(10,11,12,13) 61.9989 -DE/DX = 0.0 ! ! D117 D(10,11,12,35) -58.1087 -DE/DX = 0.0 ! ! D118 D(10,11,12,36) -173.6765 -DE/DX = 0.0 ! ! D119 D(20,11,12,13) -175.4604 -DE/DX = 0.0 ! ! D120 D(20,11,12,35) 64.432 -DE/DX = 0.0 ! ! D121 D(20,11,12,36) -51.1358 -DE/DX = 0.0 ! ! D122 D(23,11,12,13) -60.3225 -DE/DX = 0.0 ! ! D123 D(23,11,12,35) 179.5699 -DE/DX = 0.0 ! ! D124 D(23,11,12,36) 64.0021 -DE/DX = 0.0 ! ! D125 D(10,11,20,21) -132.8709 -DE/DX = 0.0 ! ! D126 D(12,11,20,21) 105.0368 -DE/DX = 0.0 ! ! D127 D(23,11,20,21) -14.4741 -DE/DX = 0.0 ! ! D128 D(10,11,23,22) 155.262 -DE/DX = 0.0 ! ! D129 D(12,11,23,22) -81.7398 -DE/DX = 0.0 ! ! D130 D(20,11,23,22) 35.5729 -DE/DX = 0.0 ! ! D131 D(11,12,13,14) -22.046 -DE/DX = 0.0 ! ! D132 D(11,12,13,37) -144.6353 -DE/DX = 0.0 ! ! D133 D(11,12,13,38) 98.6188 -DE/DX = 0.0 ! ! D134 D(35,12,13,14) 96.6781 -DE/DX = 0.0 ! ! D135 D(35,12,13,37) -25.9112 -DE/DX = 0.0 ! ! D136 D(35,12,13,38) -142.6571 -DE/DX = 0.0 ! ! D137 D(36,12,13,14) -145.9507 -DE/DX = 0.0 ! ! D138 D(36,12,13,37) 91.46 -DE/DX = 0.0 ! ! D139 D(36,12,13,38) -25.2859 -DE/DX = 0.0 ! ! D140 D(12,13,14,15) -33.6337 -DE/DX = 0.0 ! ! D141 D(12,13,14,39) 87.4626 -DE/DX = 0.0 ! ! D142 D(12,13,14,40) -157.2476 -DE/DX = 0.0 ! ! D143 D(37,13,14,15) 87.9213 -DE/DX = 0.0 ! ! D144 D(37,13,14,39) -150.9824 -DE/DX = 0.0 ! ! D145 D(37,13,14,40) -35.6926 -DE/DX = 0.0 ! ! D146 D(38,13,14,15) -155.4538 -DE/DX = 0.0 ! ! D147 D(38,13,14,39) -34.3575 -DE/DX = 0.0 ! ! D148 D(38,13,14,40) 80.9323 -DE/DX = 0.0 ! ! D149 D(13,14,15,9) -72.2426 -DE/DX = 0.0 ! ! D150 D(13,14,15,10) 49.1346 -DE/DX = 0.0 ! ! D151 D(13,14,15,16) 166.9339 -DE/DX = 0.0 ! ! D152 D(39,14,15,9) 165.5049 -DE/DX = 0.0 ! ! D153 D(39,14,15,10) -73.1179 -DE/DX = 0.0 ! ! D154 D(39,14,15,16) 44.6814 -DE/DX = 0.0 ! ! D155 D(40,14,15,9) 52.0429 -DE/DX = 0.0 ! ! D156 D(40,14,15,10) 173.4202 -DE/DX = 0.0 ! ! D157 D(40,14,15,16) -68.7805 -DE/DX = 0.0 ! ! D158 D(9,15,16,41) -57.4603 -DE/DX = 0.0 ! ! D159 D(9,15,16,42) 64.8244 -DE/DX = 0.0 ! ! D160 D(9,15,16,43) -176.0604 -DE/DX = 0.0 ! ! D161 D(10,15,16,41) 176.7931 -DE/DX = 0.0 ! ! D162 D(10,15,16,42) -60.9223 -DE/DX = 0.0 ! ! D163 D(10,15,16,43) 58.193 -DE/DX = 0.0 ! ! D164 D(14,15,16,41) 56.3824 -DE/DX = 0.0 ! ! D165 D(14,15,16,42) 178.667 -DE/DX = 0.0 ! ! D166 D(14,15,16,43) -62.2178 -DE/DX = 0.0 ! ! D167 D(11,20,21,22) -17.8281 -DE/DX = 0.0 ! ! D168 D(11,20,21,50) 103.0367 -DE/DX = 0.0 ! ! D169 D(11,20,21,51) -138.7862 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 45.0354 -DE/DX = 0.0 ! ! D171 D(20,21,22,52) 162.8972 -DE/DX = 0.0 ! ! D172 D(20,21,22,53) -75.4201 -DE/DX = 0.0 ! ! D173 D(50,21,22,23) -74.8242 -DE/DX = 0.0 ! ! D174 D(50,21,22,52) 43.0375 -DE/DX = 0.0 ! ! D175 D(50,21,22,53) 164.7203 -DE/DX = 0.0 ! ! D176 D(51,21,22,23) 163.7976 -DE/DX = 0.0 ! ! D177 D(51,21,22,52) -78.3407 -DE/DX = 0.0 ! ! D178 D(51,21,22,53) 43.3421 -DE/DX = 0.0 ! ! D179 D(21,22,23,11) -50.4872 -DE/DX = 0.0 ! ! D180 D(52,22,23,11) -170.8269 -DE/DX = 0.0 ! ! D181 D(53,22,23,11) 70.833 -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 -2.531169 -1.249781 0.052350 2 6 0 -2.744227 -1.320730 -1.449694 3 6 0 -3.617027 -0.063680 -1.753262 4 6 0 -3.730333 0.651099 -0.381761 5 6 0 -3.759190 -0.553224 0.631286 6 6 0 -2.541942 1.641351 -0.143518 7 6 0 -1.364541 -1.348929 0.705516 8 6 0 0.004782 -1.430123 0.100405 9 6 0 -1.123231 1.146397 -0.503965 10 6 0 0.860567 -0.203926 0.558533 11 6 0 2.262281 -0.167596 -0.139636 12 6 0 2.174006 0.545320 -1.497690 13 6 0 1.737321 2.021055 -1.386099 14 6 0 0.979695 2.338534 -0.086891 15 6 0 0.079576 1.196094 0.481003 16 6 0 -0.293886 1.614360 1.914901 17 6 0 -3.690311 -0.142905 2.104749 18 6 0 -5.058505 -1.378486 0.460334 19 8 0 -0.882566 0.868286 -1.673258 20 16 0 2.941928 -1.917280 -0.422006 21 6 0 4.654369 -1.665591 0.208316 22 6 0 4.955439 -0.172249 0.255717 23 16 0 3.503397 0.653240 0.993654 24 1 0 -1.808803 -1.310506 -2.007076 25 1 0 -3.266505 -2.248270 -1.712061 26 1 0 -4.609107 -0.342383 -2.117907 27 1 0 -3.150057 0.573317 -2.504053 28 1 0 -4.652595 1.239310 -0.300205 29 1 0 -2.587724 2.030133 0.873059 30 1 0 -2.706945 2.492093 -0.815801 31 1 0 -1.372051 -1.213094 1.785318 32 1 0 0.524925 -2.332254 0.434322 33 1 0 -0.050293 -1.468658 -0.989084 34 1 0 1.056591 -0.372522 1.622517 35 1 0 1.437153 -0.002209 -2.092764 36 1 0 3.129794 0.465040 -2.022113 37 1 0 1.116165 2.260841 -2.251767 38 1 0 2.616580 2.672766 -1.427973 39 1 0 1.698766 2.598152 0.694635 40 1 0 0.360944 3.233754 -0.225911 41 1 0 -0.782186 2.593639 1.938560 42 1 0 -0.947562 0.891202 2.402986 43 1 0 0.615616 1.690826 2.518747 44 1 0 -2.843986 0.500929 2.337361 45 1 0 -4.601380 0.397559 2.382935 46 1 0 -3.620689 -1.026399 2.748239 47 1 0 -5.184467 -1.795482 -0.539836 48 1 0 -5.061374 -2.215098 1.166525 49 1 0 -5.934182 -0.755660 0.674509 50 1 0 4.733811 -2.105416 1.205154 51 1 0 5.338137 -2.187240 -0.467788 52 1 0 5.819940 0.044317 0.889594 53 1 0 5.144755 0.227723 -0.743988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058039 0.1481641 0.1400228 ********************************************************************** 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 -- -88.87418 -88.86942 -19.12874 -10.27127 -10.25342 Alpha occ. eigenvalues -- -10.22386 -10.22072 -10.20750 -10.20530 -10.19820 Alpha occ. eigenvalues -- -10.19442 -10.18800 -10.18544 -10.18138 -10.18123 Alpha occ. eigenvalues -- -10.17844 -10.17760 -10.17681 -10.17395 -10.17346 Alpha occ. eigenvalues -- -10.17255 -10.17232 -10.17216 -7.93524 -7.93032 Alpha occ. eigenvalues -- -5.90025 -5.89698 -5.89553 -5.89191 -5.88980 Alpha occ. eigenvalues -- -5.88480 -1.03232 -0.86359 -0.85788 -0.82361 Alpha occ. eigenvalues -- -0.78595 -0.77479 -0.75758 -0.75077 -0.72826 Alpha occ. eigenvalues -- -0.72653 -0.69958 -0.67646 -0.67229 -0.65287 Alpha occ. eigenvalues -- -0.64254 -0.61588 -0.59957 -0.58834 -0.57833 Alpha occ. eigenvalues -- -0.55172 -0.52106 -0.50319 -0.49524 -0.48556 Alpha occ. eigenvalues -- -0.47515 -0.47140 -0.46323 -0.45919 -0.45225 Alpha occ. eigenvalues -- -0.44944 -0.44268 -0.43336 -0.42308 -0.41523 Alpha occ. eigenvalues -- -0.41266 -0.40622 -0.39955 -0.39532 -0.38972 Alpha occ. eigenvalues -- -0.38223 -0.37982 -0.37705 -0.37121 -0.36928 Alpha occ. eigenvalues -- -0.35985 -0.35874 -0.35586 -0.34815 -0.34477 Alpha occ. eigenvalues -- -0.33918 -0.33355 -0.33162 -0.32751 -0.31881 Alpha occ. eigenvalues -- -0.31537 -0.30983 -0.30179 -0.29924 -0.28871 Alpha occ. eigenvalues -- -0.28701 -0.23616 -0.23304 -0.22691 -0.21964 Alpha virt. eigenvalues -- -0.01398 0.00443 0.01707 0.04129 0.06372 Alpha virt. eigenvalues -- 0.07157 0.08110 0.09049 0.10245 0.10720 Alpha virt. eigenvalues -- 0.11626 0.12071 0.12257 0.12810 0.12886 Alpha virt. eigenvalues -- 0.13543 0.14440 0.14971 0.15062 0.15511 Alpha virt. eigenvalues -- 0.15903 0.16682 0.16726 0.17236 0.17557 Alpha virt. eigenvalues -- 0.17953 0.18230 0.18859 0.19108 0.19370 Alpha virt. eigenvalues -- 0.19920 0.20098 0.20600 0.21349 0.21714 Alpha virt. eigenvalues -- 0.22167 0.22477 0.22667 0.23079 0.23774 Alpha virt. eigenvalues -- 0.24305 0.25012 0.25243 0.25667 0.26431 Alpha virt. eigenvalues -- 0.26799 0.27396 0.28185 0.29591 0.30055 Alpha virt. eigenvalues -- 0.31632 0.31883 0.32487 0.33477 0.34729 Alpha virt. eigenvalues -- 0.35888 0.36775 0.37067 0.38483 0.40340 Alpha virt. eigenvalues -- 0.41170 0.41517 0.44391 0.44829 0.45808 Alpha virt. eigenvalues -- 0.46572 0.48459 0.49808 0.50271 0.51317 Alpha virt. eigenvalues -- 0.52068 0.52548 0.52860 0.53576 0.55244 Alpha virt. eigenvalues -- 0.55372 0.55965 0.56850 0.57872 0.58237 Alpha virt. eigenvalues -- 0.59148 0.59719 0.60087 0.60547 0.61282 Alpha virt. eigenvalues -- 0.61899 0.62904 0.63981 0.64465 0.65507 Alpha virt. eigenvalues -- 0.65712 0.66646 0.67126 0.67725 0.68215 Alpha virt. eigenvalues -- 0.69030 0.70090 0.70962 0.71410 0.71872 Alpha virt. eigenvalues -- 0.72629 0.72791 0.73767 0.74503 0.74985 Alpha virt. eigenvalues -- 0.76473 0.77566 0.78995 0.79459 0.80723 Alpha virt. eigenvalues -- 0.81095 0.82022 0.82308 0.82763 0.83116 Alpha virt. eigenvalues -- 0.83241 0.83921 0.84376 0.84972 0.85392 Alpha virt. eigenvalues -- 0.85822 0.86588 0.86886 0.87458 0.87794 Alpha virt. eigenvalues -- 0.88050 0.88622 0.89085 0.89546 0.90022 Alpha virt. eigenvalues -- 0.90357 0.90969 0.91172 0.91568 0.92034 Alpha virt. eigenvalues -- 0.92711 0.93041 0.93951 0.94195 0.94760 Alpha virt. eigenvalues -- 0.95647 0.95862 0.96333 0.96814 0.97516 Alpha virt. eigenvalues -- 0.97653 0.98240 0.99578 0.99708 1.00171 Alpha virt. eigenvalues -- 1.00488 1.01171 1.02199 1.04785 1.04851 Alpha virt. eigenvalues -- 1.05560 1.06535 1.07500 1.08212 1.09294 Alpha virt. eigenvalues -- 1.09584 1.11397 1.12555 1.15785 1.15994 Alpha virt. eigenvalues -- 1.17858 1.19652 1.20400 1.22934 1.25377 Alpha virt. eigenvalues -- 1.25979 1.28125 1.28807 1.30001 1.34106 Alpha virt. eigenvalues -- 1.35471 1.37078 1.37415 1.39006 1.41807 Alpha virt. eigenvalues -- 1.43424 1.44014 1.44814 1.45782 1.46893 Alpha virt. eigenvalues -- 1.48137 1.49496 1.50340 1.52306 1.54553 Alpha virt. eigenvalues -- 1.56518 1.57190 1.57974 1.60820 1.62739 Alpha virt. eigenvalues -- 1.63407 1.64983 1.65364 1.66402 1.67440 Alpha virt. eigenvalues -- 1.67941 1.70083 1.70695 1.71591 1.72958 Alpha virt. eigenvalues -- 1.73657 1.74677 1.75455 1.77166 1.77762 Alpha virt. eigenvalues -- 1.78079 1.79581 1.80729 1.81792 1.82426 Alpha virt. eigenvalues -- 1.83431 1.84449 1.84953 1.85681 1.87220 Alpha virt. eigenvalues -- 1.87630 1.88041 1.88253 1.89527 1.89904 Alpha virt. eigenvalues -- 1.90817 1.91638 1.92572 1.93440 1.94167 Alpha virt. eigenvalues -- 1.95561 1.95862 1.97816 1.98125 1.98658 Alpha virt. eigenvalues -- 1.99014 2.00344 2.02550 2.02717 2.03512 Alpha virt. eigenvalues -- 2.03841 2.04197 2.05090 2.05602 2.06803 Alpha virt. eigenvalues -- 2.08066 2.08308 2.08491 2.09844 2.10356 Alpha virt. eigenvalues -- 2.10717 2.11484 2.12150 2.12476 2.12802 Alpha virt. eigenvalues -- 2.13808 2.14199 2.15473 2.16211 2.16298 Alpha virt. eigenvalues -- 2.17594 2.18768 2.19348 2.20392 2.20811 Alpha virt. eigenvalues -- 2.21465 2.22749 2.24624 2.26011 2.26951 Alpha virt. eigenvalues -- 2.27518 2.28426 2.29146 2.29510 2.30684 Alpha virt. eigenvalues -- 2.31892 2.32075 2.32406 2.33959 2.36364 Alpha virt. eigenvalues -- 2.36968 2.37356 2.38666 2.39172 2.39794 Alpha virt. eigenvalues -- 2.41849 2.42392 2.43729 2.43754 2.44670 Alpha virt. eigenvalues -- 2.45261 2.45739 2.47823 2.48692 2.49281 Alpha virt. eigenvalues -- 2.50249 2.50513 2.50724 2.52479 2.53060 Alpha virt. eigenvalues -- 2.54011 2.55105 2.56182 2.57452 2.58191 Alpha virt. eigenvalues -- 2.60797 2.61314 2.62125 2.63439 2.63955 Alpha virt. eigenvalues -- 2.64410 2.65553 2.67429 2.67660 2.69098 Alpha virt. eigenvalues -- 2.69532 2.70031 2.70581 2.71606 2.72786 Alpha virt. eigenvalues -- 2.72957 2.74420 2.75597 2.75785 2.76842 Alpha virt. eigenvalues -- 2.78181 2.78997 2.79868 2.80125 2.80710 Alpha virt. eigenvalues -- 2.81207 2.82398 2.82911 2.84044 2.84838 Alpha virt. eigenvalues -- 2.85424 2.87249 2.87569 2.88285 2.89344 Alpha virt. eigenvalues -- 2.89747 2.90901 2.92356 2.92691 2.92952 Alpha virt. eigenvalues -- 2.96920 2.97784 2.99340 3.02287 3.02784 Alpha virt. eigenvalues -- 3.05088 3.05483 3.07309 3.10402 3.13310 Alpha virt. eigenvalues -- 3.20893 3.22461 3.23733 3.25929 3.26364 Alpha virt. eigenvalues -- 3.30043 3.31212 3.32178 3.33510 3.35646 Alpha virt. eigenvalues -- 3.37811 3.37886 3.39940 3.43056 3.43774 Alpha virt. eigenvalues -- 3.44467 3.44913 3.45377 3.45795 3.46422 Alpha virt. eigenvalues -- 3.48046 3.48895 3.50090 3.51025 3.52320 Alpha virt. eigenvalues -- 3.54125 3.54803 3.55198 3.57065 3.58477 Alpha virt. eigenvalues -- 3.94060 4.01356 4.14551 4.23876 4.30703 Alpha virt. eigenvalues -- 4.35074 4.36190 4.44786 4.47543 4.49046 Alpha virt. eigenvalues -- 4.55903 4.56786 4.59070 4.60392 4.63520 Alpha virt. eigenvalues -- 4.66092 4.69807 4.72352 4.83359 4.85376 Alpha virt. eigenvalues -- 4.88730 4.90050 4.97376 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.111721 2 C -0.226614 3 C -0.190068 4 C -0.066862 5 C 0.014346 6 C -0.238232 7 C -0.164908 8 C -0.219481 9 C 0.442338 10 C -0.039061 11 C -0.304430 12 C -0.143691 13 C -0.171522 14 C -0.197230 15 C -0.013418 16 C -0.340570 17 C -0.328950 18 C -0.313769 19 O -0.501192 20 S 0.069987 21 C -0.328444 22 C -0.335612 23 S 0.082869 24 H 0.120858 25 H 0.104650 26 H 0.092742 27 H 0.113004 28 H 0.084899 29 H 0.103967 30 H 0.125983 31 H 0.083109 32 H 0.128641 33 H 0.119198 34 H 0.116671 35 H 0.129710 36 H 0.100142 37 H 0.110866 38 H 0.096726 39 H 0.117453 40 H 0.095387 41 H 0.105679 42 H 0.112863 43 H 0.113868 44 H 0.101389 45 H 0.101099 46 H 0.107017 47 H 0.106668 48 H 0.105352 49 H 0.100865 50 H 0.151343 51 H 0.149056 52 H 0.151629 53 H 0.151959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111721 2 C -0.001107 3 C 0.015678 4 C 0.018037 5 C 0.014346 6 C -0.008282 7 C -0.081799 8 C 0.028358 9 C 0.442338 10 C 0.077610 11 C -0.304430 12 C 0.086161 13 C 0.036070 14 C 0.015609 15 C -0.013418 16 C -0.008160 17 C -0.019444 18 C -0.000884 19 O -0.501192 20 S 0.069987 21 C -0.028045 22 C -0.032024 23 S 0.082869 Electronic spatial extent (au): = 8418.2093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0420 Y= 1.1538 Z= 1.5355 Tot= 1.9211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.3235 YY= -156.3815 ZZ= -159.6571 XY= -3.5304 XZ= -2.4440 YZ= -0.1534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4639 YY= -6.5942 ZZ= -9.8697 XY= -3.5304 XZ= -2.4440 YZ= -0.1534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.8207 YYY= 17.7122 ZZZ= 0.0649 XYY= -6.6760 XXY= -15.3698 XXZ= -3.4596 XZZ= -1.6153 YZZ= -2.0704 YYZ= -1.5055 XYZ= -10.0317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7541.9205 YYYY= -1845.2855 ZZZZ= -1351.4932 XXXY= -155.7640 XXXZ= 31.7556 YYYX= -34.1950 YYYZ= -11.8119 ZZZX= -2.0737 ZZZY= -9.0748 XXYY= -1679.0478 XXZZ= -1619.9299 YYZZ= -526.8621 XXYZ= -16.7920 YYXZ= 14.1639 ZZXY= 10.9115 N-N= 2.532932862971D+03 E-N=-8.941004510570D+03 KE= 1.640919937143D+03 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\13- Mar-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=benzene) Freq NM R EmpiricalDispersion=GD3\\18_nmr_jq411_twist\\0,1\C,4.5969864281,-5.1 960092026,4.2170525499\C,5.2293406394,-6.4970761016,3.7545419396\C,4.1 779191248,-7.0792940921,2.7597333312\C,3.0837269341,-5.9826273332,2.69 02686142\C,3.0864272784,-5.4022949917,4.1533807865\C,3.4022256672,-4.9 13815997,1.5921639461\C,5.1743366964,-3.9863629966,4.2470386888\C,6.52 89929357,-3.6193128656,3.7198017886\C,4.8538808293,-4.3904842513,1.511 76472\C,6.3854822723,-2.5505205943,2.5871517004\C,7.7588252657,-2.2173 51933,1.9115114157\C,8.0622035387,-3.2109645984,0.7796768841\C,7.02654 19469,-3.1701763727,-0.3634243827\C,5.6688690609,-2.5878813092,0.06129 81427\C,5.2242689028,-2.8798941291,1.5292714996\C,4.0379691217,-1.9409 774685,1.8149483978\C,2.2109237254,-4.1607276865,4.3436510905\C,2.5785 193789,-6.4626387976,5.1614489912\O,5.7460060417,-5.186029923,1.240229 192\S,9.182284647,-2.2814217584,3.1655871223\C,10.0189395377,-0.698729 8091,2.7317646418\C,9.5536436476,-0.2488864274,1.3518729221\S,7.739736 7326,-0.4513387537,1.2956238812\H,6.1982483526,-6.3474238584,3.2806026 391\H,5.3879175259,-7.1633332583,4.6106357529\H,3.7520462205,-8.016023 2082,3.1285624874\H,4.6192000022,-7.272932188,1.782344953\H,2.09868807 21,-6.4001163814,2.4481687606\H,2.682168467,-4.0988026022,1.6549816046 \H,3.2412857097,-5.4048945182,0.6247486575\H,4.5631546311,-3.137420509 3,4.5474256598\H,7.1463649732,-3.1775993804,4.5069674234\H,7.055496921 ,-4.4995962932,3.3464386986\H,6.0682400265,-1.634331303,3.0959416337\H ,8.0610415345,-4.2086280542,1.2285874871\H,9.0697820186,-3.0370772658, 0.3929693516\H,6.8974816124,-4.1852667796,-0.7450625556\H,7.4083355439 ,-2.5599762267,-1.1889340942\H,5.6907655998,-1.501195253,-0.0565255705 \H,4.883212583,-2.9412449787,-0.6180222816\H,3.229296633,-2.075455437, 1.0897252146\H,3.629527336,-2.0784635027,2.8163219502\H,4.3719079686,- 0.9015416213,1.7392661639\H,2.4332612292,-3.3603510918,3.6401890752\H, 1.1561150587,-4.4268939333,4.2168855682\H,2.3304050628,-3.7557820529,5 .354211326\H,3.1757848635,-7.3754181744,5.1756073288\H,2.5918648538,-6 .0469905991,6.1742133582\H,1.5455876189,-6.7437777948,4.9277692154\H,9 .7699708456,0.0523524726,3.484979249\H,11.0981458553,-0.8770971497,2.7 482866432\H,9.776825251,0.807225753,1.1761429265\H,10.0206072763,-0.84 21674169,0.5611835094\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.878 3224\RMSD=5.710e-09\RMSF=7.912e-06\Dipole=-0.5191101,0.5248381,-0.1622 631\Quadrupole=6.8920567,-2.0580299,-4.8340268,8.789171,-2.29248,-2.00 05272\PG=C01 [X(C20H30O1S2)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 9 hours 21 minutes 13.6 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:56:21 2014. 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=12,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=12,98=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" ------------------ 18_nmr_jq411_twist ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.5969864281,-5.1960092026,4.2170525499 C,0,5.2293406394,-6.4970761016,3.7545419396 C,0,4.1779191248,-7.0792940921,2.7597333312 C,0,3.0837269341,-5.9826273332,2.6902686142 C,0,3.0864272784,-5.4022949917,4.1533807865 C,0,3.4022256672,-4.913815997,1.5921639461 C,0,5.1743366964,-3.9863629966,4.2470386888 C,0,6.5289929357,-3.6193128656,3.7198017886 C,0,4.8538808293,-4.3904842513,1.51176472 C,0,6.3854822723,-2.5505205943,2.5871517004 C,0,7.7588252657,-2.217351933,1.9115114157 C,0,8.0622035387,-3.2109645984,0.7796768841 C,0,7.0265419469,-3.1701763727,-0.3634243827 C,0,5.6688690609,-2.5878813092,0.0612981427 C,0,5.2242689028,-2.8798941291,1.5292714996 C,0,4.0379691217,-1.9409774685,1.8149483978 C,0,2.2109237254,-4.1607276865,4.3436510905 C,0,2.5785193789,-6.4626387976,5.1614489912 O,0,5.7460060417,-5.186029923,1.240229192 S,0,9.182284647,-2.2814217584,3.1655871223 C,0,10.0189395377,-0.6987298091,2.7317646418 C,0,9.5536436476,-0.2488864274,1.3518729221 S,0,7.7397367326,-0.4513387537,1.2956238812 H,0,6.1982483526,-6.3474238584,3.2806026391 H,0,5.3879175259,-7.1633332583,4.6106357529 H,0,3.7520462205,-8.0160232082,3.1285624874 H,0,4.6192000022,-7.272932188,1.782344953 H,0,2.0986880721,-6.4001163814,2.4481687606 H,0,2.682168467,-4.0988026022,1.6549816046 H,0,3.2412857097,-5.4048945182,0.6247486575 H,0,4.5631546311,-3.1374205093,4.5474256598 H,0,7.1463649732,-3.1775993804,4.5069674234 H,0,7.055496921,-4.4995962932,3.3464386986 H,0,6.0682400265,-1.634331303,3.0959416337 H,0,8.0610415345,-4.2086280542,1.2285874871 H,0,9.0697820186,-3.0370772658,0.3929693516 H,0,6.8974816124,-4.1852667796,-0.7450625556 H,0,7.4083355439,-2.5599762267,-1.1889340942 H,0,5.6907655998,-1.501195253,-0.0565255705 H,0,4.883212583,-2.9412449787,-0.6180222816 H,0,3.229296633,-2.075455437,1.0897252146 H,0,3.629527336,-2.0784635027,2.8163219502 H,0,4.3719079686,-0.9015416213,1.7392661639 H,0,2.4332612292,-3.3603510918,3.6401890752 H,0,1.1561150587,-4.4268939333,4.2168855682 H,0,2.3304050628,-3.7557820529,5.354211326 H,0,3.1757848635,-7.3754181744,5.1756073288 H,0,2.5918648538,-6.0469905991,6.1742133582 H,0,1.5455876189,-6.7437777948,4.9277692154 H,0,9.7699708456,0.0523524726,3.484979249 H,0,11.0981458553,-0.8770971497,2.7482866432 H,0,9.776825251,0.807225753,1.1761429265 H,0,10.0206072763,-0.8421674169,0.5611835094 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) 1.5259 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3407 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5602 calculate D2E/DX2 analytically ! ! R5 R(2,24) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,25) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5507 calculate D2E/DX2 analytically ! ! R8 R(3,26) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(3,27) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.574 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5651 calculate D2E/DX2 analytically ! ! R12 R(4,28) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.5311 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.5487 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.5452 calculate D2E/DX2 analytically ! ! R16 R(6,29) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(6,30) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.4993 calculate D2E/DX2 analytically ! ! R19 R(7,31) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.5639 calculate D2E/DX2 analytically ! ! R21 R(8,32) 1.0936 calculate D2E/DX2 analytically ! ! R22 R(8,33) 1.0916 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.5554 calculate D2E/DX2 analytically ! ! R24 R(9,19) 1.2258 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5664 calculate D2E/DX2 analytically ! ! R26 R(10,15) 1.605 calculate D2E/DX2 analytically ! ! R27 R(10,34) 1.0949 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5363 calculate D2E/DX2 analytically ! ! R29 R(11,20) 1.8982 calculate D2E/DX2 analytically ! ! R30 R(11,23) 1.8704 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.543 calculate D2E/DX2 analytically ! ! R32 R(12,35) 1.094 calculate D2E/DX2 analytically ! ! R33 R(12,36) 1.0932 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5371 calculate D2E/DX2 analytically ! ! R35 R(13,37) 1.0921 calculate D2E/DX2 analytically ! ! R36 R(13,38) 1.0953 calculate D2E/DX2 analytically ! ! R37 R(14,15) 1.5614 calculate D2E/DX2 analytically ! ! R38 R(14,39) 1.0933 calculate D2E/DX2 analytically ! ! R39 R(14,40) 1.0971 calculate D2E/DX2 analytically ! ! R40 R(15,16) 1.5396 calculate D2E/DX2 analytically ! ! R41 R(16,41) 1.0945 calculate D2E/DX2 analytically ! ! R42 R(16,42) 1.0902 calculate D2E/DX2 analytically ! ! R43 R(16,43) 1.0944 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.0885 calculate D2E/DX2 analytically ! ! R45 R(17,45) 1.0952 calculate D2E/DX2 analytically ! ! R46 R(17,46) 1.0952 calculate D2E/DX2 analytically ! ! R47 R(18,47) 1.0909 calculate D2E/DX2 analytically ! ! R48 R(18,48) 1.0948 calculate D2E/DX2 analytically ! ! R49 R(18,49) 1.0957 calculate D2E/DX2 analytically ! ! R50 R(20,21) 1.842 calculate D2E/DX2 analytically ! ! R51 R(21,22) 1.5241 calculate D2E/DX2 analytically ! ! R52 R(21,50) 1.0924 calculate D2E/DX2 analytically ! ! R53 R(21,51) 1.094 calculate D2E/DX2 analytically ! ! R54 R(22,23) 1.826 calculate D2E/DX2 analytically ! ! R55 R(22,52) 1.0936 calculate D2E/DX2 analytically ! ! R56 R(22,53) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.4787 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.9018 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 123.3128 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.49 calculate D2E/DX2 analytically ! ! A5 A(1,2,24) 112.6613 calculate D2E/DX2 analytically ! ! A6 A(1,2,25) 110.062 calculate D2E/DX2 analytically ! ! A7 A(3,2,24) 111.9255 calculate D2E/DX2 analytically ! ! A8 A(3,2,25) 111.6293 calculate D2E/DX2 analytically ! ! A9 A(24,2,25) 107.1381 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.8965 calculate D2E/DX2 analytically ! ! A11 A(2,3,26) 111.5434 calculate D2E/DX2 analytically ! ! A12 A(2,3,27) 111.4266 calculate D2E/DX2 analytically ! ! A13 A(4,3,26) 110.2576 calculate D2E/DX2 analytically ! ! A14 A(4,3,27) 111.7906 calculate D2E/DX2 analytically ! ! A15 A(26,3,27) 107.9462 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.5852 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.7636 calculate D2E/DX2 analytically ! ! A18 A(3,4,28) 111.9849 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 113.5811 calculate D2E/DX2 analytically ! ! A20 A(5,4,28) 110.3058 calculate D2E/DX2 analytically ! ! A21 A(6,4,28) 106.7264 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 95.1826 calculate D2E/DX2 analytically ! ! A23 A(1,5,17) 116.8244 calculate D2E/DX2 analytically ! ! A24 A(1,5,18) 112.9579 calculate D2E/DX2 analytically ! ! A25 A(4,5,17) 114.426 calculate D2E/DX2 analytically ! ! A26 A(4,5,18) 110.613 calculate D2E/DX2 analytically ! ! A27 A(17,5,18) 106.6652 calculate D2E/DX2 analytically ! ! A28 A(4,6,9) 117.3204 calculate D2E/DX2 analytically ! ! A29 A(4,6,29) 109.6301 calculate D2E/DX2 analytically ! ! A30 A(4,6,30) 106.4529 calculate D2E/DX2 analytically ! ! A31 A(9,6,29) 111.7522 calculate D2E/DX2 analytically ! ! A32 A(9,6,30) 104.0992 calculate D2E/DX2 analytically ! ! A33 A(29,6,30) 106.7894 calculate D2E/DX2 analytically ! ! A34 A(1,7,8) 127.0219 calculate D2E/DX2 analytically ! ! A35 A(1,7,31) 117.9128 calculate D2E/DX2 analytically ! ! A36 A(8,7,31) 114.4249 calculate D2E/DX2 analytically ! ! A37 A(7,8,10) 109.8214 calculate D2E/DX2 analytically ! ! A38 A(7,8,32) 110.8456 calculate D2E/DX2 analytically ! ! A39 A(7,8,33) 111.0184 calculate D2E/DX2 analytically ! ! A40 A(10,8,32) 107.2825 calculate D2E/DX2 analytically ! ! A41 A(10,8,33) 110.3449 calculate D2E/DX2 analytically ! ! A42 A(32,8,33) 107.4362 calculate D2E/DX2 analytically ! ! A43 A(6,9,15) 123.5072 calculate D2E/DX2 analytically ! ! A44 A(6,9,19) 118.3895 calculate D2E/DX2 analytically ! ! A45 A(15,9,19) 117.3542 calculate D2E/DX2 analytically ! ! A46 A(8,10,11) 112.1665 calculate D2E/DX2 analytically ! ! A47 A(8,10,15) 113.7974 calculate D2E/DX2 analytically ! ! A48 A(8,10,34) 105.1823 calculate D2E/DX2 analytically ! ! A49 A(11,10,15) 113.1838 calculate D2E/DX2 analytically ! ! A50 A(11,10,34) 106.0503 calculate D2E/DX2 analytically ! ! A51 A(15,10,34) 105.567 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 110.6917 calculate D2E/DX2 analytically ! ! A53 A(10,11,20) 111.4284 calculate D2E/DX2 analytically ! ! A54 A(10,11,23) 109.5061 calculate D2E/DX2 analytically ! ! A55 A(12,11,20) 108.4702 calculate D2E/DX2 analytically ! ! A56 A(12,11,23) 111.72 calculate D2E/DX2 analytically ! ! A57 A(20,11,23) 104.8962 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 113.3365 calculate D2E/DX2 analytically ! ! A59 A(11,12,35) 106.6949 calculate D2E/DX2 analytically ! ! A60 A(11,12,36) 109.8613 calculate D2E/DX2 analytically ! ! A61 A(13,12,35) 109.1096 calculate D2E/DX2 analytically ! ! A62 A(13,12,36) 110.6325 calculate D2E/DX2 analytically ! ! A63 A(35,12,36) 106.9296 calculate D2E/DX2 analytically ! ! A64 A(12,13,14) 113.4626 calculate D2E/DX2 analytically ! ! A65 A(12,13,37) 108.2779 calculate D2E/DX2 analytically ! ! A66 A(12,13,38) 109.8235 calculate D2E/DX2 analytically ! ! A67 A(14,13,37) 110.138 calculate D2E/DX2 analytically ! ! A68 A(14,13,38) 107.7642 calculate D2E/DX2 analytically ! ! A69 A(37,13,38) 107.1964 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 116.132 calculate D2E/DX2 analytically ! ! A71 A(13,14,39) 109.2124 calculate D2E/DX2 analytically ! ! A72 A(13,14,40) 109.8415 calculate D2E/DX2 analytically ! ! A73 A(15,14,39) 107.0331 calculate D2E/DX2 analytically ! ! A74 A(15,14,40) 108.5425 calculate D2E/DX2 analytically ! ! A75 A(39,14,40) 105.5312 calculate D2E/DX2 analytically ! ! A76 A(9,15,10) 112.2719 calculate D2E/DX2 analytically ! ! A77 A(9,15,14) 103.819 calculate D2E/DX2 analytically ! ! A78 A(9,15,16) 114.2588 calculate D2E/DX2 analytically ! ! A79 A(10,15,14) 112.0424 calculate D2E/DX2 analytically ! ! A80 A(10,15,16) 108.0601 calculate D2E/DX2 analytically ! ! A81 A(14,15,16) 106.2481 calculate D2E/DX2 analytically ! ! A82 A(15,16,41) 111.8024 calculate D2E/DX2 analytically ! ! A83 A(15,16,42) 112.4702 calculate D2E/DX2 analytically ! ! A84 A(15,16,43) 109.3458 calculate D2E/DX2 analytically ! ! A85 A(41,16,42) 108.4403 calculate D2E/DX2 analytically ! ! A86 A(41,16,43) 107.2368 calculate D2E/DX2 analytically ! ! A87 A(42,16,43) 107.3152 calculate D2E/DX2 analytically ! ! A88 A(5,17,44) 113.5244 calculate D2E/DX2 analytically ! ! A89 A(5,17,45) 109.832 calculate D2E/DX2 analytically ! ! A90 A(5,17,46) 110.6166 calculate D2E/DX2 analytically ! ! A91 A(44,17,45) 107.4941 calculate D2E/DX2 analytically ! ! A92 A(44,17,46) 107.5869 calculate D2E/DX2 analytically ! ! A93 A(45,17,46) 107.561 calculate D2E/DX2 analytically ! ! A94 A(5,18,47) 113.6882 calculate D2E/DX2 analytically ! ! A95 A(5,18,48) 109.7669 calculate D2E/DX2 analytically ! ! A96 A(5,18,49) 110.2439 calculate D2E/DX2 analytically ! ! A97 A(47,18,48) 107.3962 calculate D2E/DX2 analytically ! ! A98 A(47,18,49) 107.7103 calculate D2E/DX2 analytically ! ! A99 A(48,18,49) 107.8294 calculate D2E/DX2 analytically ! ! A100 A(11,20,21) 98.9755 calculate D2E/DX2 analytically ! ! A101 A(20,21,22) 109.1569 calculate D2E/DX2 analytically ! ! A102 A(20,21,50) 108.9554 calculate D2E/DX2 analytically ! ! A103 A(20,21,51) 107.7235 calculate D2E/DX2 analytically ! ! A104 A(22,21,50) 110.5932 calculate D2E/DX2 analytically ! ! A105 A(22,21,51) 111.2823 calculate D2E/DX2 analytically ! ! A106 A(50,21,51) 109.057 calculate D2E/DX2 analytically ! ! A107 A(21,22,23) 107.363 calculate D2E/DX2 analytically ! ! A108 A(21,22,52) 111.6043 calculate D2E/DX2 analytically ! ! A109 A(21,22,53) 111.3602 calculate D2E/DX2 analytically ! ! A110 A(23,22,52) 107.748 calculate D2E/DX2 analytically ! ! A111 A(23,22,53) 109.9894 calculate D2E/DX2 analytically ! ! A112 A(52,22,53) 108.7034 calculate D2E/DX2 analytically ! ! A113 A(11,23,22) 94.8415 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 29.6511 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,24) 150.7342 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,25) -89.7653 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -130.1221 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,24) -9.0391 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,25) 110.4615 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -49.2139 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,17) -169.9541 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,18) 65.7678 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) 111.4667 calculate D2E/DX2 analytically ! ! D11 D(7,1,5,17) -9.2736 calculate D2E/DX2 analytically ! ! D12 D(7,1,5,18) -133.5516 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,8) 5.8681 calculate D2E/DX2 analytically ! ! D14 D(2,1,7,31) 176.138 calculate D2E/DX2 analytically ! ! D15 D(5,1,7,8) -150.7584 calculate D2E/DX2 analytically ! ! D16 D(5,1,7,31) 19.5114 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 3.6731 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,26) -115.0871 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,27) 124.1966 calculate D2E/DX2 analytically ! ! D20 D(24,2,3,4) -117.9055 calculate D2E/DX2 analytically ! ! D21 D(24,2,3,26) 123.3343 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,27) 2.618 calculate D2E/DX2 analytically ! ! D23 D(25,2,3,4) 122.0073 calculate D2E/DX2 analytically ! ! D24 D(25,2,3,26) 3.2471 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,27) -117.4692 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -34.1781 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,6) 87.8601 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,28) -152.4457 calculate D2E/DX2 analytically ! ! D29 D(26,3,4,5) 85.4607 calculate D2E/DX2 analytically ! ! D30 D(26,3,4,6) -152.501 calculate D2E/DX2 analytically ! ! D31 D(26,3,4,28) -32.8069 calculate D2E/DX2 analytically ! ! D32 D(27,3,4,5) -154.4558 calculate D2E/DX2 analytically ! ! D33 D(27,3,4,6) -32.4176 calculate D2E/DX2 analytically ! ! D34 D(27,3,4,28) 87.2766 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,1) 50.0255 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) 172.6306 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,18) -66.8826 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,1) -70.7697 calculate D2E/DX2 analytically ! ! D39 D(6,4,5,17) 51.8354 calculate D2E/DX2 analytically ! ! D40 D(6,4,5,18) 172.3223 calculate D2E/DX2 analytically ! ! D41 D(28,4,5,1) 169.4717 calculate D2E/DX2 analytically ! ! D42 D(28,4,5,17) -67.9233 calculate D2E/DX2 analytically ! ! D43 D(28,4,5,18) 52.5636 calculate D2E/DX2 analytically ! ! D44 D(3,4,6,9) -44.2329 calculate D2E/DX2 analytically ! ! D45 D(3,4,6,29) -173.0704 calculate D2E/DX2 analytically ! ! D46 D(3,4,6,30) 71.7722 calculate D2E/DX2 analytically ! ! D47 D(5,4,6,9) 71.2508 calculate D2E/DX2 analytically ! ! D48 D(5,4,6,29) -57.5867 calculate D2E/DX2 analytically ! ! D49 D(5,4,6,30) -172.7441 calculate D2E/DX2 analytically ! ! D50 D(28,4,6,9) -166.9764 calculate D2E/DX2 analytically ! ! D51 D(28,4,6,29) 64.1861 calculate D2E/DX2 analytically ! ! D52 D(28,4,6,30) -50.9713 calculate D2E/DX2 analytically ! ! D53 D(1,5,17,44) 56.2357 calculate D2E/DX2 analytically ! ! D54 D(1,5,17,45) 176.602 calculate D2E/DX2 analytically ! ! D55 D(1,5,17,46) -64.8191 calculate D2E/DX2 analytically ! ! D56 D(4,5,17,44) -53.6918 calculate D2E/DX2 analytically ! ! D57 D(4,5,17,45) 66.6745 calculate D2E/DX2 analytically ! ! D58 D(4,5,17,46) -174.7466 calculate D2E/DX2 analytically ! ! D59 D(18,5,17,44) -176.3462 calculate D2E/DX2 analytically ! ! D60 D(18,5,17,45) -55.9799 calculate D2E/DX2 analytically ! ! D61 D(18,5,17,46) 62.599 calculate D2E/DX2 analytically ! ! D62 D(1,5,18,47) -45.9644 calculate D2E/DX2 analytically ! ! D63 D(1,5,18,48) 74.3398 calculate D2E/DX2 analytically ! ! D64 D(1,5,18,49) -167.0198 calculate D2E/DX2 analytically ! ! D65 D(4,5,18,47) 59.3516 calculate D2E/DX2 analytically ! ! D66 D(4,5,18,48) 179.6559 calculate D2E/DX2 analytically ! ! D67 D(4,5,18,49) -61.7037 calculate D2E/DX2 analytically ! ! D68 D(17,5,18,47) -175.6349 calculate D2E/DX2 analytically ! ! D69 D(17,5,18,48) -55.3307 calculate D2E/DX2 analytically ! ! D70 D(17,5,18,49) 63.3097 calculate D2E/DX2 analytically ! ! D71 D(4,6,9,15) -127.4434 calculate D2E/DX2 analytically ! ! D72 D(4,6,9,19) 62.748 calculate D2E/DX2 analytically ! ! D73 D(29,6,9,15) 0.3803 calculate D2E/DX2 analytically ! ! D74 D(29,6,9,19) -169.4283 calculate D2E/DX2 analytically ! ! D75 D(30,6,9,15) 115.2702 calculate D2E/DX2 analytically ! ! D76 D(30,6,9,19) -54.5383 calculate D2E/DX2 analytically ! ! D77 D(1,7,8,10) 118.3547 calculate D2E/DX2 analytically ! ! D78 D(1,7,8,32) -123.2756 calculate D2E/DX2 analytically ! ! D79 D(1,7,8,33) -3.9487 calculate D2E/DX2 analytically ! ! D80 D(31,7,8,10) -52.2047 calculate D2E/DX2 analytically ! ! D81 D(31,7,8,32) 66.165 calculate D2E/DX2 analytically ! ! D82 D(31,7,8,33) -174.5081 calculate D2E/DX2 analytically ! ! D83 D(7,8,10,11) -175.0792 calculate D2E/DX2 analytically ! ! D84 D(7,8,10,15) -44.9682 calculate D2E/DX2 analytically ! ! D85 D(7,8,10,34) 70.0926 calculate D2E/DX2 analytically ! ! D86 D(32,8,10,11) 64.3707 calculate D2E/DX2 analytically ! ! D87 D(32,8,10,15) -165.5184 calculate D2E/DX2 analytically ! ! D88 D(32,8,10,34) -50.4576 calculate D2E/DX2 analytically ! ! D89 D(33,8,10,11) -52.3768 calculate D2E/DX2 analytically ! ! D90 D(33,8,10,15) 77.7342 calculate D2E/DX2 analytically ! ! D91 D(33,8,10,34) -167.205 calculate D2E/DX2 analytically ! ! D92 D(6,9,15,10) 130.947 calculate D2E/DX2 analytically ! ! D93 D(6,9,15,14) -107.8296 calculate D2E/DX2 analytically ! ! D94 D(6,9,15,16) 7.4411 calculate D2E/DX2 analytically ! ! D95 D(19,9,15,10) -59.1465 calculate D2E/DX2 analytically ! ! D96 D(19,9,15,14) 62.077 calculate D2E/DX2 analytically ! ! D97 D(19,9,15,16) 177.3476 calculate D2E/DX2 analytically ! ! D98 D(8,10,11,12) 86.0375 calculate D2E/DX2 analytically ! ! D99 D(8,10,11,20) -34.7624 calculate D2E/DX2 analytically ! ! D100 D(8,10,11,23) -150.357 calculate D2E/DX2 analytically ! ! D101 D(15,10,11,12) -44.3883 calculate D2E/DX2 analytically ! ! D102 D(15,10,11,20) -165.1882 calculate D2E/DX2 analytically ! ! D103 D(15,10,11,23) 79.2172 calculate D2E/DX2 analytically ! ! D104 D(34,10,11,12) -159.6651 calculate D2E/DX2 analytically ! ! D105 D(34,10,11,20) 79.535 calculate D2E/DX2 analytically ! ! D106 D(34,10,11,23) -36.0596 calculate D2E/DX2 analytically ! ! D107 D(8,10,15,9) -21.7142 calculate D2E/DX2 analytically ! ! D108 D(8,10,15,14) -138.0921 calculate D2E/DX2 analytically ! ! D109 D(8,10,15,16) 105.1943 calculate D2E/DX2 analytically ! ! D110 D(11,10,15,9) 107.8877 calculate D2E/DX2 analytically ! ! D111 D(11,10,15,14) -8.4903 calculate D2E/DX2 analytically ! ! D112 D(11,10,15,16) -125.2038 calculate D2E/DX2 analytically ! ! D113 D(34,10,15,9) -136.5476 calculate D2E/DX2 analytically ! ! D114 D(34,10,15,14) 107.0745 calculate D2E/DX2 analytically ! ! D115 D(34,10,15,16) -9.6391 calculate D2E/DX2 analytically ! ! D116 D(10,11,12,13) 61.9989 calculate D2E/DX2 analytically ! ! D117 D(10,11,12,35) -58.1087 calculate D2E/DX2 analytically ! ! D118 D(10,11,12,36) -173.6765 calculate D2E/DX2 analytically ! ! D119 D(20,11,12,13) -175.4604 calculate D2E/DX2 analytically ! ! D120 D(20,11,12,35) 64.432 calculate D2E/DX2 analytically ! ! D121 D(20,11,12,36) -51.1358 calculate D2E/DX2 analytically ! ! D122 D(23,11,12,13) -60.3225 calculate D2E/DX2 analytically ! ! D123 D(23,11,12,35) 179.5699 calculate D2E/DX2 analytically ! ! D124 D(23,11,12,36) 64.0021 calculate D2E/DX2 analytically ! ! D125 D(10,11,20,21) -132.8709 calculate D2E/DX2 analytically ! ! D126 D(12,11,20,21) 105.0368 calculate D2E/DX2 analytically ! ! D127 D(23,11,20,21) -14.4741 calculate D2E/DX2 analytically ! ! D128 D(10,11,23,22) 155.262 calculate D2E/DX2 analytically ! ! D129 D(12,11,23,22) -81.7398 calculate D2E/DX2 analytically ! ! D130 D(20,11,23,22) 35.5729 calculate D2E/DX2 analytically ! ! D131 D(11,12,13,14) -22.046 calculate D2E/DX2 analytically ! ! D132 D(11,12,13,37) -144.6353 calculate D2E/DX2 analytically ! ! D133 D(11,12,13,38) 98.6188 calculate D2E/DX2 analytically ! ! D134 D(35,12,13,14) 96.6781 calculate D2E/DX2 analytically ! ! D135 D(35,12,13,37) -25.9112 calculate D2E/DX2 analytically ! ! D136 D(35,12,13,38) -142.6571 calculate D2E/DX2 analytically ! ! D137 D(36,12,13,14) -145.9507 calculate D2E/DX2 analytically ! ! D138 D(36,12,13,37) 91.46 calculate D2E/DX2 analytically ! ! D139 D(36,12,13,38) -25.2859 calculate D2E/DX2 analytically ! ! D140 D(12,13,14,15) -33.6337 calculate D2E/DX2 analytically ! ! D141 D(12,13,14,39) 87.4626 calculate D2E/DX2 analytically ! ! D142 D(12,13,14,40) -157.2476 calculate D2E/DX2 analytically ! ! D143 D(37,13,14,15) 87.9213 calculate D2E/DX2 analytically ! ! D144 D(37,13,14,39) -150.9824 calculate D2E/DX2 analytically ! ! D145 D(37,13,14,40) -35.6926 calculate D2E/DX2 analytically ! ! D146 D(38,13,14,15) -155.4538 calculate D2E/DX2 analytically ! ! D147 D(38,13,14,39) -34.3575 calculate D2E/DX2 analytically ! ! D148 D(38,13,14,40) 80.9323 calculate D2E/DX2 analytically ! ! D149 D(13,14,15,9) -72.2426 calculate D2E/DX2 analytically ! ! D150 D(13,14,15,10) 49.1346 calculate D2E/DX2 analytically ! ! D151 D(13,14,15,16) 166.9339 calculate D2E/DX2 analytically ! ! D152 D(39,14,15,9) 165.5049 calculate D2E/DX2 analytically ! ! D153 D(39,14,15,10) -73.1179 calculate D2E/DX2 analytically ! ! D154 D(39,14,15,16) 44.6814 calculate D2E/DX2 analytically ! ! D155 D(40,14,15,9) 52.0429 calculate D2E/DX2 analytically ! ! D156 D(40,14,15,10) 173.4202 calculate D2E/DX2 analytically ! ! D157 D(40,14,15,16) -68.7805 calculate D2E/DX2 analytically ! ! D158 D(9,15,16,41) -57.4603 calculate D2E/DX2 analytically ! ! D159 D(9,15,16,42) 64.8244 calculate D2E/DX2 analytically ! ! D160 D(9,15,16,43) -176.0604 calculate D2E/DX2 analytically ! ! D161 D(10,15,16,41) 176.7931 calculate D2E/DX2 analytically ! ! D162 D(10,15,16,42) -60.9223 calculate D2E/DX2 analytically ! ! D163 D(10,15,16,43) 58.193 calculate D2E/DX2 analytically ! ! D164 D(14,15,16,41) 56.3824 calculate D2E/DX2 analytically ! ! D165 D(14,15,16,42) 178.667 calculate D2E/DX2 analytically ! ! D166 D(14,15,16,43) -62.2178 calculate D2E/DX2 analytically ! ! D167 D(11,20,21,22) -17.8281 calculate D2E/DX2 analytically ! ! D168 D(11,20,21,50) 103.0367 calculate D2E/DX2 analytically ! ! D169 D(11,20,21,51) -138.7862 calculate D2E/DX2 analytically ! ! D170 D(20,21,22,23) 45.0354 calculate D2E/DX2 analytically ! ! D171 D(20,21,22,52) 162.8972 calculate D2E/DX2 analytically ! ! D172 D(20,21,22,53) -75.4201 calculate D2E/DX2 analytically ! ! D173 D(50,21,22,23) -74.8242 calculate D2E/DX2 analytically ! ! D174 D(50,21,22,52) 43.0375 calculate D2E/DX2 analytically ! ! D175 D(50,21,22,53) 164.7203 calculate D2E/DX2 analytically ! ! D176 D(51,21,22,23) 163.7976 calculate D2E/DX2 analytically ! ! D177 D(51,21,22,52) -78.3407 calculate D2E/DX2 analytically ! ! D178 D(51,21,22,53) 43.3421 calculate D2E/DX2 analytically ! ! D179 D(21,22,23,11) -50.4872 calculate D2E/DX2 analytically ! ! D180 D(52,22,23,11) -170.8269 calculate D2E/DX2 analytically ! ! D181 D(53,22,23,11) 70.833 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 -2.531169 -1.249781 0.052350 2 6 0 -2.744227 -1.320730 -1.449694 3 6 0 -3.617027 -0.063680 -1.753262 4 6 0 -3.730333 0.651099 -0.381761 5 6 0 -3.759190 -0.553224 0.631286 6 6 0 -2.541942 1.641351 -0.143518 7 6 0 -1.364541 -1.348929 0.705516 8 6 0 0.004782 -1.430123 0.100405 9 6 0 -1.123231 1.146397 -0.503965 10 6 0 0.860567 -0.203926 0.558533 11 6 0 2.262281 -0.167596 -0.139636 12 6 0 2.174006 0.545320 -1.497690 13 6 0 1.737321 2.021055 -1.386099 14 6 0 0.979695 2.338534 -0.086891 15 6 0 0.079576 1.196094 0.481003 16 6 0 -0.293886 1.614360 1.914901 17 6 0 -3.690311 -0.142905 2.104749 18 6 0 -5.058505 -1.378486 0.460334 19 8 0 -0.882566 0.868286 -1.673258 20 16 0 2.941928 -1.917280 -0.422006 21 6 0 4.654369 -1.665591 0.208316 22 6 0 4.955439 -0.172249 0.255717 23 16 0 3.503397 0.653240 0.993654 24 1 0 -1.808803 -1.310506 -2.007076 25 1 0 -3.266505 -2.248270 -1.712061 26 1 0 -4.609107 -0.342383 -2.117907 27 1 0 -3.150057 0.573317 -2.504053 28 1 0 -4.652595 1.239310 -0.300205 29 1 0 -2.587724 2.030133 0.873059 30 1 0 -2.706945 2.492093 -0.815801 31 1 0 -1.372051 -1.213094 1.785318 32 1 0 0.524925 -2.332254 0.434322 33 1 0 -0.050293 -1.468658 -0.989084 34 1 0 1.056591 -0.372522 1.622517 35 1 0 1.437153 -0.002209 -2.092764 36 1 0 3.129794 0.465040 -2.022113 37 1 0 1.116165 2.260841 -2.251767 38 1 0 2.616580 2.672766 -1.427973 39 1 0 1.698766 2.598152 0.694635 40 1 0 0.360944 3.233754 -0.225911 41 1 0 -0.782186 2.593639 1.938560 42 1 0 -0.947562 0.891202 2.402986 43 1 0 0.615616 1.690826 2.518747 44 1 0 -2.843986 0.500929 2.337361 45 1 0 -4.601380 0.397559 2.382935 46 1 0 -3.620689 -1.026399 2.748239 47 1 0 -5.184467 -1.795482 -0.539836 48 1 0 -5.061374 -2.215098 1.166525 49 1 0 -5.934182 -0.755660 0.674509 50 1 0 4.733811 -2.105416 1.205154 51 1 0 5.338137 -2.187240 -0.467788 52 1 0 5.819940 0.044317 0.889594 53 1 0 5.144755 0.227723 -0.743988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058039 0.1481641 0.1400228 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 2533.0140235695 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 = 2532.9328629707 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 : Benzene, Eps= 2.270600 Eps(inf)= 2.253301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.41D-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= 26623323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1365 1142. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2963 1991. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -1651.87832240 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= 2.2706, EpsInf= 2.2533) 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= 8.62D+01 1.29D+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= 1.77D-01 2.44D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 1.84D-03 2.05D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 8.14D-06 8.79D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 3.34D-08 5.47D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 1.27D-10 3.33D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 3.92D-13 8.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 43.4874 Anisotropy = 147.6933 XX= 27.1574 YX= 24.9843 ZX= 31.6347 XY= 28.3822 YY= 130.0673 ZY= -31.2385 XZ= 19.9931 YZ= -41.5989 ZZ= -26.7626 Eigenvalues: -47.9631 36.4757 141.9496 2 C Isotropic = 163.6903 Anisotropy = 21.6156 XX= 150.4262 YX= 1.4552 ZX= 12.9408 XY= -12.2593 YY= 166.5459 ZY= -3.5535 XZ= 2.9679 YZ= -1.8300 ZZ= 174.0987 Eigenvalues: 146.9894 165.9808 178.1007 3 C Isotropic = 166.9818 Anisotropy = 18.0758 XX= 158.1446 YX= -9.3481 ZX= -2.8654 XY= -11.9126 YY= 169.8605 ZY= 4.2565 XZ= 0.1383 YZ= 3.8596 ZZ= 172.9403 Eigenvalues: 151.8261 170.0869 179.0323 4 C Isotropic = 136.8901 Anisotropy = 23.0715 XX= 133.4794 YX= 2.0243 ZX= 0.3347 XY= -5.9229 YY= 143.2956 ZY= -10.0001 XZ= 1.2655 YZ= -15.2045 ZZ= 133.8954 Eigenvalues: 125.1201 133.2792 152.2711 5 C Isotropic = 142.1459 Anisotropy = 9.2182 XX= 135.4490 YX= -6.5689 ZX= -9.9876 XY= -0.5184 YY= 145.6581 ZY= -4.3324 XZ= -2.0224 YZ= 0.0123 ZZ= 145.3307 Eigenvalues: 131.4167 146.7296 148.2914 6 C Isotropic = 154.3825 Anisotropy = 17.1684 XX= 165.1563 YX= -1.4379 ZX= 0.1626 XY= -2.9765 YY= 158.5609 ZY= -11.0194 XZ= -2.7436 YZ= 1.3204 ZZ= 139.4303 Eigenvalues: 138.1548 159.1647 165.8281 7 C Isotropic = 73.2302 Anisotropy = 132.3005 XX= 68.9212 YX= 15.1068 ZX= 29.5898 XY= 11.7573 YY= 157.4845 ZY= -27.3079 XZ= 31.2940 YZ= -17.0619 ZZ= -6.7149 Eigenvalues: -21.0607 79.3209 161.4306 8 C Isotropic = 156.2565 Anisotropy = 33.1859 XX= 175.7553 YX= 3.4193 ZX= -12.5870 XY= 7.1929 YY= 165.3193 ZY= 6.8482 XZ= -2.3017 YZ= 6.6239 ZZ= 127.6948 Eigenvalues: 125.1720 165.2170 178.3804 9 C Isotropic = -16.6858 Anisotropy = 173.3566 XX= -67.2016 YX= 41.3943 ZX= -6.0829 XY= 36.9546 YY= 83.9568 ZY= -27.1163 XZ= -1.9085 YZ= -32.3833 ZZ= -66.8127 Eigenvalues: -78.3311 -70.6116 98.8852 10 C Isotropic = 128.8934 Anisotropy = 24.1906 XX= 141.0162 YX= -11.9439 ZX= -0.6544 XY= -6.7753 YY= 123.0080 ZY= -4.4238 XZ= -2.9715 YZ= -0.6415 ZZ= 122.6559 Eigenvalues: 117.2950 124.3646 145.0204 11 C Isotropic = 100.9327 Anisotropy = 54.1115 XX= 100.9880 YX= 3.2816 ZX= 6.9416 XY= -4.6543 YY= 129.7713 ZY= 18.9855 XZ= 21.7748 YZ= 22.9333 ZZ= 72.0387 Eigenvalues: 60.4640 105.3270 137.0070 12 C Isotropic = 154.8341 Anisotropy = 36.7492 XX= 140.6289 YX= -14.3582 ZX= 0.3249 XY= -14.1235 YY= 169.8597 ZY= -7.9008 XZ= 7.0096 YZ= -9.9661 ZZ= 154.0136 Eigenvalues: 134.8381 150.3306 179.3335 13 C Isotropic = 169.2069 Anisotropy = 13.7152 XX= 163.2115 YX= -2.2024 ZX= -7.5662 XY= -5.7689 YY= 176.4753 ZY= 0.2232 XZ= -6.9467 YZ= 0.7431 ZZ= 167.9339 Eigenvalues: 157.4748 171.7954 178.3503 14 C Isotropic = 157.8648 Anisotropy = 28.2719 XX= 157.7171 YX= 11.3027 ZX= -12.2702 XY= 18.9567 YY= 154.2736 ZY= 1.2002 XZ= -9.7449 YZ= -2.7123 ZZ= 161.6036 Eigenvalues: 138.5584 158.3232 176.7127 15 C Isotropic = 137.5291 Anisotropy = 17.9907 XX= 144.9548 YX= -0.8679 ZX= 9.8388 XY= -0.1176 YY= 138.1258 ZY= 4.0382 XZ= 9.2669 YZ= -0.6488 ZZ= 129.5066 Eigenvalues: 124.7195 138.3449 149.5228 16 C Isotropic = 159.6461 Anisotropy = 33.5515 XX= 156.0013 YX= -6.8116 ZX= -6.7166 XY= -7.5311 YY= 150.1602 ZY= 11.4750 XZ= -13.5152 YZ= 8.1216 ZZ= 172.7767 Eigenvalues: 144.9448 151.9797 182.0137 17 C Isotropic = 169.2840 Anisotropy = 24.9682 XX= 164.1116 YX= 4.4256 ZX= -4.2433 XY= 8.8549 YY= 160.7834 ZY= 6.0460 XZ= 4.1011 YZ= 10.5785 ZZ= 182.9569 Eigenvalues: 154.0064 167.9161 185.9294 18 C Isotropic = 165.9255 Anisotropy = 39.5661 XX= 181.0460 YX= 18.6009 ZX= 2.5702 XY= 17.2830 YY= 163.0131 ZY= 2.4129 XZ= 0.5832 YZ= 2.8727 ZZ= 153.7175 Eigenvalues: 151.1144 154.3592 192.3029 19 O Isotropic = -224.6306 Anisotropy = 853.8842 XX= -284.8457 YX= 166.7261 ZX= 45.5338 XY= 133.3370 YY= 276.3064 ZY= -156.6578 XZ= 56.4356 YZ= -229.5869 ZZ= -665.3525 Eigenvalues: -718.4607 -300.0567 344.6255 20 S Isotropic = 393.8902 Anisotropy = 428.3506 XX= 430.8719 YX= -203.9147 ZX= -4.2773 XY= -169.3892 YY= 529.9961 ZY= 64.1474 XZ= -6.6675 YZ= 58.3258 ZZ= 220.8027 Eigenvalues: 202.2878 299.9255 679.4573 21 C Isotropic = 149.3327 Anisotropy = 31.0280 XX= 162.5503 YX= 6.3686 ZX= 12.3620 XY= -14.9946 YY= 167.5233 ZY= 11.8112 XZ= 18.4796 YZ= 5.4473 ZZ= 117.9246 Eigenvalues: 111.4947 166.4854 170.0181 22 C Isotropic = 148.8548 Anisotropy = 37.8844 XX= 164.4957 YX= -7.1571 ZX= -3.4029 XY= 4.1998 YY= 165.7298 ZY= 20.5292 XZ= -17.8085 YZ= 14.9740 ZZ= 116.3389 Eigenvalues: 108.9371 163.5162 174.1110 23 S Isotropic = 388.8247 Anisotropy = 370.3153 XX= 582.2199 YX= 50.3796 ZX= 117.3310 XY= 115.1800 YY= 292.4388 ZY= -10.9006 XZ= 83.4393 YZ= 65.9074 ZZ= 291.8155 Eigenvalues: 260.2535 270.5191 635.7016 24 H Isotropic = 29.5328 Anisotropy = 6.7047 XX= 33.4059 YX= -0.9968 ZX= -0.6481 XY= -0.3534 YY= 26.3502 ZY= 2.2470 XZ= -2.2145 YZ= 1.4122 ZZ= 28.8422 Eigenvalues: 25.3819 29.2139 34.0025 25 H Isotropic = 29.7539 Anisotropy = 10.3831 XX= 28.6244 YX= 2.4348 ZX= 1.0595 XY= 2.8727 YY= 33.3972 ZY= 4.9280 XZ= 0.8918 YZ= 3.8947 ZZ= 27.2401 Eigenvalues: 24.8956 27.6902 36.6760 26 H Isotropic = 29.8862 Anisotropy = 10.1782 XX= 33.0388 YX= 1.1864 ZX= 4.4731 XY= 0.8067 YY= 25.8933 ZY= 0.5012 XZ= 4.6092 YZ= 0.3668 ZZ= 30.7267 Eigenvalues: 25.7411 27.2459 36.6717 27 H Isotropic = 29.2662 Anisotropy = 8.0506 XX= 28.3491 YX= 1.1354 ZX= -0.3862 XY= 1.5363 YY= 26.8801 ZY= -3.7812 XZ= -0.9886 YZ= -3.6347 ZZ= 32.5694 Eigenvalues: 24.8150 28.3503 34.6333 28 H Isotropic = 29.7465 Anisotropy = 7.8095 XX= 33.2953 YX= -2.4350 ZX= 0.1836 XY= -3.3660 YY= 29.7869 ZY= 0.0149 XZ= 0.6867 YZ= -0.2656 ZZ= 26.1575 Eigenvalues: 26.1300 28.1567 34.9528 29 H Isotropic = 28.9935 Anisotropy = 5.1667 XX= 29.9252 YX= 0.9284 ZX= 1.1202 XY= 1.2402 YY= 28.8485 ZY= 2.8183 XZ= 2.8635 YZ= 1.2172 ZZ= 28.2068 Eigenvalues: 26.2366 28.3060 32.4380 30 H Isotropic = 30.2299 Anisotropy = 8.1961 XX= 29.3521 YX= -0.2591 ZX= 1.1393 XY= -1.0722 YY= 34.5524 ZY= -4.1645 XZ= 0.4435 YZ= -1.8149 ZZ= 26.7852 Eigenvalues: 25.6879 29.3078 35.6940 31 H Isotropic = 26.2232 Anisotropy = 7.6727 XX= 31.2680 YX= -0.2645 ZX= 0.0158 XY= 0.8688 YY= 24.9209 ZY= -1.0757 XZ= -1.3046 YZ= -1.1492 ZZ= 22.4806 Eigenvalues: 22.0232 25.3080 31.3383 32 H Isotropic = 28.9766 Anisotropy = 8.2723 XX= 32.9392 YX= -1.0859 ZX= -0.5876 XY= -3.0334 YY= 31.7076 ZY= -2.3892 XZ= -1.0686 YZ= -1.3588 ZZ= 22.2831 Eigenvalues: 21.7907 30.6477 34.4915 33 H Isotropic = 29.2990 Anisotropy = 6.1282 XX= 33.0544 YX= 0.8740 ZX= 0.2811 XY= -0.2710 YY= 26.3243 ZY= 2.3098 XZ= 1.8017 YZ= 2.3354 ZZ= 28.5182 Eigenvalues: 24.8411 29.6713 33.3844 34 H Isotropic = 29.3294 Anisotropy = 3.8721 XX= 31.5324 YX= -0.7338 ZX= -0.2576 XY= -1.1224 YY= 26.5669 ZY= 0.0844 XZ= -1.0452 YZ= 0.0446 ZZ= 29.8890 Eigenvalues: 26.3983 29.6792 31.9108 35 H Isotropic = 29.0729 Anisotropy = 6.7468 XX= 28.6903 YX= 0.2793 ZX= 2.2157 XY= 0.9130 YY= 27.0587 ZY= 0.9633 XZ= 3.6748 YZ= 1.2040 ZZ= 31.4698 Eigenvalues: 26.7487 26.8993 33.5708 36 H Isotropic = 29.8759 Anisotropy = 6.1332 XX= 30.7286 YX= -2.4659 ZX= -2.7636 XY= -2.9421 YY= 27.7128 ZY= -1.5618 XZ= -3.0220 YZ= -1.5187 ZZ= 31.1862 Eigenvalues: 24.8190 30.8439 33.9647 37 H Isotropic = 30.0939 Anisotropy = 9.0371 XX= 28.3839 YX= -1.7523 ZX= 1.5202 XY= -0.8267 YY= 28.6793 ZY= -4.5960 XZ= 2.2068 YZ= -3.1988 ZZ= 33.2185 Eigenvalues: 26.4134 27.7497 36.1186 38 H Isotropic = 30.1154 Anisotropy = 10.2779 XX= 31.1338 YX= 3.2924 ZX= -2.6908 XY= 4.3416 YY= 32.1830 ZY= -2.2330 XZ= -3.0854 YZ= -2.8096 ZZ= 27.0295 Eigenvalues: 25.4759 27.9031 36.9674 39 H Isotropic = 29.8577 Anisotropy = 5.4215 XX= 31.5773 YX= 0.2560 ZX= 1.0383 XY= 1.9522 YY= 29.3005 ZY= 3.4469 XZ= 1.4399 YZ= 2.5907 ZZ= 28.6954 Eigenvalues: 25.9579 30.1433 33.4721 40 H Isotropic = 30.5636 Anisotropy = 7.2106 XX= 29.7383 YX= -2.0670 ZX= -1.3765 XY= -1.9029 YY= 34.6599 ZY= -0.3817 XZ= -2.1216 YZ= -1.4325 ZZ= 27.2926 Eigenvalues: 26.0220 30.2981 35.3706 41 H Isotropic = 30.4943 Anisotropy = 8.0647 XX= 30.7924 YX= -2.5915 ZX= -0.6949 XY= -2.3447 YY= 32.5219 ZY= 3.2588 XZ= -1.9705 YZ= 3.3963 ZZ= 28.1685 Eigenvalues: 26.3689 29.2432 35.8707 42 H Isotropic = 29.8673 Anisotropy = 8.0400 XX= 32.3105 YX= 3.6592 ZX= -2.1160 XY= 2.9599 YY= 27.4652 ZY= 0.8019 XZ= -3.5314 YZ= -0.9331 ZZ= 29.8263 Eigenvalues: 25.3835 28.9911 35.2274 43 H Isotropic = 30.8500 Anisotropy = 6.3895 XX= 32.2411 YX= -0.0231 ZX= 1.3800 XY= 0.2811 YY= 27.0209 ZY= 2.7470 XZ= 1.9634 YZ= 2.3374 ZZ= 33.2878 Eigenvalues: 26.0866 31.3537 35.1096 44 H Isotropic = 30.1637 Anisotropy = 9.2857 XX= 33.0203 YX= 4.5519 ZX= 0.0719 XY= 4.8040 YY= 28.0143 ZY= 1.9697 XZ= 1.7337 YZ= 2.3718 ZZ= 29.4565 Eigenvalues: 24.7644 29.3725 36.3542 45 H Isotropic = 30.7473 Anisotropy = 9.4419 XX= 32.5739 YX= -2.1024 ZX= -3.2969 XY= -2.2759 YY= 28.2135 ZY= 2.7659 XZ= -3.8155 YZ= 2.9975 ZZ= 31.4546 Eigenvalues: 26.5254 28.6747 37.0420 46 H Isotropic = 30.5659 Anisotropy = 8.5127 XX= 28.5944 YX= 0.6090 ZX= -0.6376 XY= 0.4641 YY= 29.2286 ZY= -3.8160 XZ= -0.3427 YZ= -4.1863 ZZ= 33.8748 Eigenvalues: 26.8956 28.5611 36.2411 47 H Isotropic = 30.2356 Anisotropy = 8.2583 XX= 30.9021 YX= 4.5694 ZX= 1.5508 XY= 4.6912 YY= 28.2636 ZY= 3.2066 XZ= 0.0966 YZ= 2.2514 ZZ= 31.5412 Eigenvalues: 24.3442 30.6214 35.7412 48 H Isotropic = 30.7370 Anisotropy = 9.9078 XX= 29.8210 YX= 4.4020 ZX= -1.5704 XY= 3.9778 YY= 33.0762 ZY= -3.8253 XZ= -0.6923 YZ= -2.7067 ZZ= 29.3138 Eigenvalues: 26.4602 28.4086 37.3422 49 H Isotropic = 30.8253 Anisotropy = 9.9954 XX= 37.2658 YX= -1.2670 ZX= -1.5788 XY= 0.2312 YY= 27.5420 ZY= 0.3016 XZ= -1.1494 YZ= 0.5645 ZZ= 27.6682 Eigenvalues: 27.1363 27.8507 37.4889 50 H Isotropic = 28.6466 Anisotropy = 12.2411 XX= 29.1584 YX= -1.8912 ZX= 4.4709 XY= -1.9094 YY= 27.5265 ZY= -5.3890 XZ= 5.0445 YZ= -4.9686 ZZ= 29.2548 Eigenvalues: 22.5508 26.5816 36.8073 51 H Isotropic = 28.7044 Anisotropy = 12.9522 XX= 32.5538 YX= -4.3973 ZX= -2.4610 XY= -5.7101 YY= 28.7571 ZY= 3.6896 XZ= -2.6937 YZ= 2.8966 ZZ= 24.8023 Eigenvalues: 22.9274 25.8466 37.3393 52 H Isotropic = 28.6685 Anisotropy = 13.3034 XX= 35.9021 YX= 1.3597 ZX= 3.8210 XY= 2.9842 YY= 26.1887 ZY= 2.1484 XZ= 3.6014 YZ= 1.2630 ZZ= 23.9147 Eigenvalues: 22.5186 25.9494 37.5374 53 H Isotropic = 28.5006 Anisotropy = 10.6145 XX= 30.5343 YX= 0.6229 ZX= -5.2894 XY= 0.3917 YY= 26.3791 ZY= -2.8263 XZ= -5.5271 YZ= -2.6785 ZZ= 28.5885 Eigenvalues: 23.0005 26.9244 35.5770 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= 2.2706, EpsInf= 2.2533) 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= 2.2706, EpsInf= 2.2533) 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= 2.29D+02 4.16D+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= 2.83D+01 9.51D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.99D-01 6.99D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 7.32D-04 2.99D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.13D-06 1.15D-04. 86 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.02D-09 2.36D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 9.32D-13 7.94D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.34D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 889 with 162 vectors. Isotropic polarizability for W= 0.000000 280.72 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.191122D+02 0.104395D+02 -0.234715D+01 2 -0.314290D+02 0.208172D+02 -0.684537D+02 3 0.366045D+01 0.684186D+01 -0.362962D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.206225D+02 0.379009D+02 0.426943D+02 2 -0.415585D+02 0.411541D+02 -0.126138D+03 3 -0.170406D+02 0.191733D+02 -0.617767D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.258391D+01 0.479020D+01 0.287838D+01 2 0.479020D+01 0.169653D+01 0.203235D+01 3 0.287838D+01 0.203235D+01 0.452052D+01 OR G Eigenvalues: -5.8728 1.5094 7.9966 Iso= -1.2110 Eigenvectors: (1) 0.853246 -0.502930 -0.137958 (2) -0.272913 -0.656032 0.703662 (3) 0.444398 0.562747 0.697013 w= 0.000000 a.u., Optical Rotation Beta= -1.2110 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -133.52 deg. AAT (total): -0.0736 -0.0249 0.1010 -0.0790 -0.0278 0.1292 -0.1943 0.1982 0.0826 -0.0967 0.0161 -0.2069 -0.3744 0.0267 -0.1611 0.1388 0.0303 0.1064 -0.0178 0.0824 0.0552 -0.0657 0.0536 0.0727 0.0216 -0.0513 0.0744 0.0275 -0.1271 -0.3797 0.0775 -0.0913 -0.5865 0.0284 0.0601 -0.0040 0.1089 0.0745 0.3444 0.0976 0.0284 0.1696 -0.0408 0.1553 -0.2564 -0.0089 -0.0434 1.0253 -0.0058 0.1400 1.0731 -0.0670 -0.0504 -0.1274 0.0416 -0.0044 0.1908 0.3493 -0.0147 0.1891 -0.0300 -0.1924 -0.0507 -0.0304 0.0548 -0.1511 -0.2308 -0.0249 -0.4922 0.0993 -0.0549 -0.0188 0.1328 -0.4408 -1.3171 0.7478 -0.0195 0.1497 0.7581 0.6743 -0.0112 0.0634 -0.0033 -0.0765 -0.0417 -0.0063 0.2290 -0.0174 0.0494 0.2405 0.0225 -0.2380 -0.0417 0.1746 0.0643 0.2336 -0.0239 -0.3120 -0.3340 0.0136 0.0216 -0.1473 -0.0928 0.0142 0.0902 0.0358 -0.0287 -0.0822 0.0707 0.0046 0.0556 -0.0455 -0.0231 0.0364 -0.0475 -0.0896 0.0086 0.0095 -0.1223 -0.1305 0.0512 0.0693 -0.0915 0.0309 -0.0358 -0.0232 -0.0716 -0.2615 0.0841 0.3783 -0.2736 -0.9609 -0.1341 -0.0257 0.2464 0.0097 -0.0246 0.0612 0.0811 0.0394 0.0813 -0.0064 -0.1050 0.0303 -0.0390 -0.1058 0.0167 0.1475 0.0278 -0.1261 -0.0467 0.0500 0.0230 0.0222 -0.0469 -0.0005 -0.0482 -0.0109 0.0119 0.0079 0.0265 -0.0181 -0.1136 1.1991 0.4745 -1.5933 0.0716 -0.0667 -0.5821 -0.5483 -0.1515 0.0548 0.1546 -0.2422 -0.2861 -0.0108 -0.3316 0.5736 0.2052 0.1711 -0.2483 -0.3834 0.5509 -0.1611 0.0125 -0.2847 0.0753 -0.2409 -0.0552 0.1380 0.4826 -0.6841 0.0968 -0.2592 0.4391 -0.1539 -0.0773 -0.0103 -0.0180 -0.2449 0.2488 0.3602 0.0115 -0.5096 -0.3842 0.3727 0.0462 -0.0253 0.1041 -0.1448 0.1330 -0.0335 0.0592 0.0779 -0.2416 0.1164 -0.0169 -0.0807 0.1941 -0.0950 0.0154 0.0167 -0.1505 0.1551 -0.0783 -0.0445 0.0263 0.0817 -0.0354 -0.0651 0.0005 -0.0939 0.2236 0.1035 0.0462 -0.0405 -0.0640 -0.0097 0.1791 0.1454 0.1761 -0.3039 -0.1868 0.0279 0.0439 -0.0733 -0.0315 -0.0247 0.1825 0.0222 0.0604 -0.0114 -0.0188 0.1728 -0.0740 -0.2341 -0.0747 -0.0442 -0.1126 -0.1361 0.1190 0.0310 -0.1270 -0.2351 0.1935 0.1059 0.0583 0.0764 0.0065 -0.1447 0.0405 0.2052 -0.0567 0.1883 -0.0801 -0.0547 0.1457 -0.0818 0.0165 0.0875 0.0727 0.1895 -0.0736 0.0069 0.1793 -0.1099 0.0104 -0.1006 -0.0059 -0.3021 0.0536 0.1879 -0.0055 -0.0362 0.1307 0.0275 0.0668 -0.0451 0.2103 0.0677 -0.1106 0.0148 -0.0326 0.0075 -0.0012 0.0403 -0.1108 -0.0570 0.0062 0.0006 0.1370 -0.1364 -0.0943 0.1963 -0.0219 0.0808 0.0014 0.0505 0.0165 -0.0068 0.0630 0.0035 -0.1953 -0.0410 -0.0334 -0.0317 0.0532 0.0804 -0.1432 -0.1709 -0.0920 0.2939 0.1286 -0.0215 0.1004 0.0232 -0.1238 0.0639 0.1547 0.0550 -0.1187 -0.0882 -0.0813 0.1171 -0.0143 -0.1175 -0.0526 0.2649 -0.1564 -0.0817 0.1542 0.0018 -0.0618 0.1271 0.0685 -0.0211 -0.2926 0.0691 0.0194 0.0327 -0.0923 -0.0248 -0.1489 0.1816 0.1432 -0.1880 0.1232 0.0600 -0.0131 0.1610 0.0560 0.1128 0.0634 -0.1253 0.0477 -0.2365 0.2109 -0.1222 -0.0866 -0.1441 0.1192 -0.1190 -0.0243 0.1129 -0.0070 -0.2193 0.0938 0.1095 -0.1414 0.0900 0.0180 -0.2286 0.1277 0.1494 -0.1293 0.0850 -0.1199 0.0060 -0.2357 0.0095 0.0242 -0.1123 0.1073 0.1857 0.0480 -0.0033 0.1101 0.1248 0.0695 0.2429 0.1779 -0.2407 -0.1514 -0.1497 0.0603 -0.2113 0.1340 0.1900 -0.2658 -0.0854 0.1028 -0.3629 0.2189 0.0000 0.0728 0.1409 -0.1624 0.2965 0.2473 -0.0850 -0.1303 -0.3219 -0.0291 0.0910 -0.3998 0.0123 -0.0654 0.0871 0.0682 0.2256 0.0995 0.1217 0.2833 -0.0676 -0.1471 -0.0844 -0.0339 0.0481 0.3264 0.1093 -0.0474 -0.2189 0.0544 0.1701 0.1558 0.0285 0.0064 -0.0372 -0.0950 -0.0086 0.2486 -0.0470 -0.0720 0.0934 0.0676 -0.0066 -0.1378 -0.0873 -0.0141 -0.3704 0.0179 0.0752 0.0271 -0.0973 0.0820 0.3589 0.1243 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 -- -88.87418 -88.86942 -19.12874 -10.27127 -10.25342 Alpha occ. eigenvalues -- -10.22386 -10.22072 -10.20750 -10.20530 -10.19820 Alpha occ. eigenvalues -- -10.19442 -10.18800 -10.18544 -10.18138 -10.18123 Alpha occ. eigenvalues -- -10.17844 -10.17760 -10.17681 -10.17395 -10.17346 Alpha occ. eigenvalues -- -10.17255 -10.17232 -10.17216 -7.93524 -7.93032 Alpha occ. eigenvalues -- -5.90025 -5.89698 -5.89553 -5.89191 -5.88980 Alpha occ. eigenvalues -- -5.88480 -1.03232 -0.86359 -0.85788 -0.82361 Alpha occ. eigenvalues -- -0.78595 -0.77479 -0.75758 -0.75077 -0.72826 Alpha occ. eigenvalues -- -0.72653 -0.69958 -0.67646 -0.67229 -0.65287 Alpha occ. eigenvalues -- -0.64254 -0.61588 -0.59957 -0.58834 -0.57833 Alpha occ. eigenvalues -- -0.55172 -0.52106 -0.50319 -0.49524 -0.48556 Alpha occ. eigenvalues -- -0.47515 -0.47140 -0.46323 -0.45919 -0.45225 Alpha occ. eigenvalues -- -0.44944 -0.44268 -0.43336 -0.42308 -0.41523 Alpha occ. eigenvalues -- -0.41266 -0.40622 -0.39955 -0.39532 -0.38972 Alpha occ. eigenvalues -- -0.38223 -0.37982 -0.37705 -0.37121 -0.36928 Alpha occ. eigenvalues -- -0.35985 -0.35874 -0.35586 -0.34815 -0.34477 Alpha occ. eigenvalues -- -0.33918 -0.33355 -0.33162 -0.32751 -0.31881 Alpha occ. eigenvalues -- -0.31537 -0.30983 -0.30179 -0.29924 -0.28871 Alpha occ. eigenvalues -- -0.28701 -0.23616 -0.23304 -0.22691 -0.21964 Alpha virt. eigenvalues -- -0.01398 0.00443 0.01707 0.04129 0.06372 Alpha virt. eigenvalues -- 0.07157 0.08110 0.09049 0.10245 0.10720 Alpha virt. eigenvalues -- 0.11626 0.12071 0.12257 0.12810 0.12886 Alpha virt. eigenvalues -- 0.13543 0.14440 0.14971 0.15062 0.15511 Alpha virt. eigenvalues -- 0.15903 0.16682 0.16726 0.17236 0.17557 Alpha virt. eigenvalues -- 0.17953 0.18230 0.18859 0.19108 0.19370 Alpha virt. eigenvalues -- 0.19920 0.20098 0.20600 0.21349 0.21714 Alpha virt. eigenvalues -- 0.22167 0.22477 0.22667 0.23079 0.23774 Alpha virt. eigenvalues -- 0.24305 0.25012 0.25243 0.25667 0.26431 Alpha virt. eigenvalues -- 0.26799 0.27396 0.28185 0.29591 0.30055 Alpha virt. eigenvalues -- 0.31632 0.31883 0.32487 0.33477 0.34729 Alpha virt. eigenvalues -- 0.35888 0.36775 0.37067 0.38483 0.40340 Alpha virt. eigenvalues -- 0.41170 0.41517 0.44391 0.44829 0.45808 Alpha virt. eigenvalues -- 0.46572 0.48459 0.49808 0.50271 0.51317 Alpha virt. eigenvalues -- 0.52068 0.52548 0.52860 0.53576 0.55244 Alpha virt. eigenvalues -- 0.55372 0.55965 0.56850 0.57872 0.58237 Alpha virt. eigenvalues -- 0.59148 0.59719 0.60087 0.60547 0.61282 Alpha virt. eigenvalues -- 0.61899 0.62904 0.63981 0.64465 0.65507 Alpha virt. eigenvalues -- 0.65712 0.66646 0.67126 0.67725 0.68215 Alpha virt. eigenvalues -- 0.69030 0.70090 0.70962 0.71410 0.71872 Alpha virt. eigenvalues -- 0.72629 0.72791 0.73767 0.74503 0.74985 Alpha virt. eigenvalues -- 0.76473 0.77566 0.78995 0.79459 0.80723 Alpha virt. eigenvalues -- 0.81095 0.82022 0.82308 0.82763 0.83116 Alpha virt. eigenvalues -- 0.83241 0.83921 0.84376 0.84972 0.85392 Alpha virt. eigenvalues -- 0.85822 0.86588 0.86886 0.87458 0.87794 Alpha virt. eigenvalues -- 0.88050 0.88622 0.89084 0.89546 0.90022 Alpha virt. eigenvalues -- 0.90357 0.90969 0.91172 0.91568 0.92034 Alpha virt. eigenvalues -- 0.92711 0.93041 0.93951 0.94195 0.94760 Alpha virt. eigenvalues -- 0.95647 0.95862 0.96333 0.96814 0.97516 Alpha virt. eigenvalues -- 0.97653 0.98240 0.99578 0.99708 1.00171 Alpha virt. eigenvalues -- 1.00488 1.01171 1.02199 1.04785 1.04851 Alpha virt. eigenvalues -- 1.05560 1.06535 1.07500 1.08212 1.09294 Alpha virt. eigenvalues -- 1.09584 1.11397 1.12555 1.15785 1.15994 Alpha virt. eigenvalues -- 1.17858 1.19652 1.20400 1.22934 1.25377 Alpha virt. eigenvalues -- 1.25979 1.28125 1.28807 1.30001 1.34106 Alpha virt. eigenvalues -- 1.35471 1.37078 1.37415 1.39006 1.41807 Alpha virt. eigenvalues -- 1.43424 1.44014 1.44814 1.45782 1.46893 Alpha virt. eigenvalues -- 1.48137 1.49496 1.50340 1.52306 1.54553 Alpha virt. eigenvalues -- 1.56518 1.57190 1.57974 1.60820 1.62739 Alpha virt. eigenvalues -- 1.63407 1.64983 1.65364 1.66402 1.67440 Alpha virt. eigenvalues -- 1.67941 1.70083 1.70695 1.71591 1.72958 Alpha virt. eigenvalues -- 1.73657 1.74677 1.75455 1.77166 1.77762 Alpha virt. eigenvalues -- 1.78079 1.79581 1.80729 1.81792 1.82426 Alpha virt. eigenvalues -- 1.83431 1.84449 1.84953 1.85681 1.87220 Alpha virt. eigenvalues -- 1.87630 1.88041 1.88253 1.89527 1.89904 Alpha virt. eigenvalues -- 1.90817 1.91638 1.92572 1.93440 1.94167 Alpha virt. eigenvalues -- 1.95561 1.95862 1.97816 1.98125 1.98658 Alpha virt. eigenvalues -- 1.99014 2.00344 2.02550 2.02717 2.03512 Alpha virt. eigenvalues -- 2.03841 2.04197 2.05090 2.05602 2.06803 Alpha virt. eigenvalues -- 2.08066 2.08308 2.08491 2.09844 2.10356 Alpha virt. eigenvalues -- 2.10717 2.11484 2.12150 2.12476 2.12802 Alpha virt. eigenvalues -- 2.13808 2.14199 2.15473 2.16210 2.16298 Alpha virt. eigenvalues -- 2.17594 2.18768 2.19348 2.20392 2.20811 Alpha virt. eigenvalues -- 2.21465 2.22749 2.24624 2.26011 2.26951 Alpha virt. eigenvalues -- 2.27518 2.28426 2.29146 2.29510 2.30684 Alpha virt. eigenvalues -- 2.31892 2.32075 2.32406 2.33959 2.36364 Alpha virt. eigenvalues -- 2.36968 2.37356 2.38666 2.39172 2.39794 Alpha virt. eigenvalues -- 2.41849 2.42392 2.43729 2.43754 2.44670 Alpha virt. eigenvalues -- 2.45261 2.45739 2.47823 2.48692 2.49281 Alpha virt. eigenvalues -- 2.50249 2.50513 2.50724 2.52479 2.53060 Alpha virt. eigenvalues -- 2.54011 2.55105 2.56182 2.57452 2.58191 Alpha virt. eigenvalues -- 2.60797 2.61314 2.62125 2.63439 2.63955 Alpha virt. eigenvalues -- 2.64410 2.65553 2.67429 2.67660 2.69098 Alpha virt. eigenvalues -- 2.69532 2.70031 2.70581 2.71606 2.72786 Alpha virt. eigenvalues -- 2.72957 2.74420 2.75597 2.75785 2.76842 Alpha virt. eigenvalues -- 2.78181 2.78997 2.79868 2.80125 2.80710 Alpha virt. eigenvalues -- 2.81207 2.82398 2.82911 2.84044 2.84838 Alpha virt. eigenvalues -- 2.85424 2.87249 2.87569 2.88285 2.89344 Alpha virt. eigenvalues -- 2.89747 2.90901 2.92356 2.92691 2.92952 Alpha virt. eigenvalues -- 2.96920 2.97784 2.99340 3.02287 3.02784 Alpha virt. eigenvalues -- 3.05088 3.05483 3.07309 3.10402 3.13310 Alpha virt. eigenvalues -- 3.20893 3.22461 3.23733 3.25929 3.26364 Alpha virt. eigenvalues -- 3.30043 3.31212 3.32178 3.33510 3.35646 Alpha virt. eigenvalues -- 3.37811 3.37886 3.39940 3.43056 3.43774 Alpha virt. eigenvalues -- 3.44467 3.44913 3.45377 3.45795 3.46422 Alpha virt. eigenvalues -- 3.48046 3.48895 3.50090 3.51025 3.52320 Alpha virt. eigenvalues -- 3.54125 3.54803 3.55198 3.57065 3.58477 Alpha virt. eigenvalues -- 3.94060 4.01356 4.14551 4.23876 4.30703 Alpha virt. eigenvalues -- 4.35074 4.36190 4.44786 4.47543 4.49046 Alpha virt. eigenvalues -- 4.55903 4.56786 4.59070 4.60392 4.63520 Alpha virt. eigenvalues -- 4.66092 4.69807 4.72352 4.83359 4.85376 Alpha virt. eigenvalues -- 4.88730 4.90050 4.97376 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.111720 2 C -0.226614 3 C -0.190068 4 C -0.066863 5 C 0.014346 6 C -0.238232 7 C -0.164907 8 C -0.219481 9 C 0.442335 10 C -0.039062 11 C -0.304430 12 C -0.143690 13 C -0.171522 14 C -0.197231 15 C -0.013419 16 C -0.340569 17 C -0.328950 18 C -0.313769 19 O -0.501189 20 S 0.069986 21 C -0.328443 22 C -0.335611 23 S 0.082868 24 H 0.120858 25 H 0.104650 26 H 0.092742 27 H 0.113004 28 H 0.084899 29 H 0.103967 30 H 0.125984 31 H 0.083109 32 H 0.128641 33 H 0.119198 34 H 0.116671 35 H 0.129710 36 H 0.100142 37 H 0.110866 38 H 0.096726 39 H 0.117453 40 H 0.095387 41 H 0.105679 42 H 0.112863 43 H 0.113868 44 H 0.101389 45 H 0.101099 46 H 0.107018 47 H 0.106668 48 H 0.105352 49 H 0.100865 50 H 0.151343 51 H 0.149055 52 H 0.151629 53 H 0.151959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111720 2 C -0.001106 3 C 0.015678 4 C 0.018037 5 C 0.014346 6 C -0.008282 7 C -0.081798 8 C 0.028358 9 C 0.442335 10 C 0.077609 11 C -0.304430 12 C 0.086162 13 C 0.036070 14 C 0.015609 15 C -0.013419 16 C -0.008160 17 C -0.019444 18 C -0.000883 19 O -0.501189 20 S 0.069986 21 C -0.028045 22 C -0.032024 23 S 0.082868 APT charges: 1 1 C 0.026608 2 C 0.053007 3 C 0.059923 4 C 0.144472 5 C 0.093775 6 C -0.108464 7 C -0.095990 8 C 0.029467 9 C 0.860619 10 C 0.061102 11 C 0.410535 12 C -0.028766 13 C 0.098849 14 C 0.100391 15 C -0.064182 16 C 0.031840 17 C 0.047427 18 C 0.083089 19 O -0.763144 20 S -0.292761 21 C 0.148575 22 C 0.133727 23 S -0.275836 24 H 0.002991 25 H -0.047909 26 H -0.056228 27 H 0.000531 28 H -0.088324 29 H -0.009860 30 H -0.023176 31 H 0.002387 32 H -0.006620 33 H 0.008721 34 H -0.035792 35 H 0.008092 36 H -0.034257 37 H -0.028748 38 H -0.058173 39 H -0.023106 40 H -0.049151 41 H -0.021760 42 H -0.011369 43 H -0.017589 44 H -0.011922 45 H -0.031823 46 H -0.025419 47 H -0.010676 48 H -0.033643 49 H -0.050005 50 H -0.040006 51 H -0.027576 52 H -0.000437 53 H -0.033411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026608 2 C 0.008089 3 C 0.004227 4 C 0.056148 5 C 0.093775 6 C -0.141500 7 C -0.093604 8 C 0.031568 9 C 0.860619 10 C 0.025309 11 C 0.410535 12 C -0.054931 13 C 0.011927 14 C 0.028133 15 C -0.064182 16 C -0.018879 17 C -0.021738 18 C -0.011235 19 O -0.763144 20 S -0.292761 21 C 0.080993 22 C 0.099878 23 S -0.275836 Electronic spatial extent (au): = 8418.2091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0420 Y= 1.1538 Z= 1.5354 Tot= 1.9211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.3234 YY= -156.3815 ZZ= -159.6570 XY= -3.5304 XZ= -2.4440 YZ= -0.1534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.4639 YY= -6.5942 ZZ= -9.8697 XY= -3.5304 XZ= -2.4440 YZ= -0.1534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.8210 YYY= 17.7123 ZZZ= 0.0649 XYY= -6.6759 XXY= -15.3698 XXZ= -3.4597 XZZ= -1.6154 YZZ= -2.0704 YYZ= -1.5055 XYZ= -10.0317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7541.9175 YYYY= -1845.2852 ZZZZ= -1351.4929 XXXY= -155.7643 XXXZ= 31.7553 YYYX= -34.1950 YYYZ= -11.8119 ZZZX= -2.0737 ZZZY= -9.0748 XXYY= -1679.0476 XXZZ= -1619.9297 YYZZ= -526.8620 XXYZ= -16.7920 YYXZ= 14.1639 ZZXY= 10.9115 N-N= 2.532932862971D+03 E-N=-8.941004532584D+03 KE= 1.640919935460D+03 Exact polarizability: 348.876 -5.825 253.586 8.977 5.193 239.686 Approx polarizability: 400.772 -7.763 338.965 17.316 11.503 339.308 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 --- -7.9563 -7.4778 -0.0027 -0.0023 -0.0020 8.8804 Low frequencies --- 45.0997 64.9895 83.4855 Diagonal vibrational polarizability: 20.4819128 27.1561366 29.9329475 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 -- 44.5760 64.9163 83.4604 Red. masses -- 3.9956 3.8829 4.7342 Frc consts -- 0.0047 0.0096 0.0194 IR Inten -- 0.7422 4.4899 0.9678 Dip. str. -- 66.4236 275.9218 46.2631 Rot. str. -- -1.5628 -3.5063 3.3356 E-M angle -- 142.7650 100.5766 63.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 -0.02 0.01 -0.03 -0.02 0.00 0.02 2 6 0.09 -0.08 0.06 -0.03 0.04 -0.03 -0.08 -0.05 0.03 3 6 0.09 -0.10 -0.05 -0.01 0.05 -0.01 -0.05 -0.04 0.01 4 6 0.02 -0.03 -0.09 0.00 0.03 0.00 0.01 0.02 -0.02 5 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 0.07 0.04 6 6 0.00 -0.01 -0.08 0.01 0.01 0.02 0.03 0.02 -0.12 7 6 -0.01 0.04 0.12 -0.02 -0.02 -0.03 0.00 -0.03 -0.02 8 6 0.01 0.00 0.17 -0.02 -0.02 -0.03 -0.01 -0.05 -0.07 9 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.06 -0.06 10 6 0.01 0.04 0.08 -0.02 -0.03 0.02 -0.01 -0.06 -0.06 11 6 -0.02 0.02 0.02 0.00 -0.04 0.05 0.01 -0.01 -0.01 12 6 -0.04 0.05 0.04 0.00 -0.08 0.03 0.07 0.06 0.02 13 6 0.00 0.06 0.09 0.03 -0.07 0.00 0.00 0.04 0.03 14 6 -0.01 0.03 0.09 0.01 -0.03 -0.02 -0.03 -0.02 0.02 15 6 -0.02 0.02 0.05 0.01 -0.02 0.01 -0.02 -0.06 -0.03 16 6 -0.09 0.02 0.04 0.02 0.00 0.00 -0.02 -0.09 -0.02 17 6 -0.09 0.10 -0.05 -0.01 -0.02 -0.01 0.09 0.16 0.02 18 6 0.00 0.00 -0.05 -0.02 0.03 -0.03 -0.01 0.11 0.14 19 8 0.07 -0.06 0.02 0.00 0.01 0.01 0.03 -0.12 -0.05 20 16 -0.06 0.01 -0.06 0.00 -0.05 0.16 0.07 0.04 -0.10 21 6 -0.01 -0.02 -0.18 0.13 0.13 -0.23 0.06 0.07 -0.07 22 6 0.00 -0.02 -0.13 -0.02 0.16 -0.16 -0.02 0.09 0.11 23 16 0.05 -0.04 0.00 -0.02 -0.02 0.04 -0.09 -0.06 0.13 24 1 0.11 -0.10 0.10 -0.03 0.03 -0.03 -0.10 -0.10 0.00 25 1 0.11 -0.09 0.08 -0.04 0.05 -0.05 -0.11 -0.05 0.09 26 1 0.11 -0.12 -0.08 -0.01 0.07 -0.01 -0.07 -0.03 0.05 27 1 0.12 -0.13 -0.06 0.00 0.06 0.00 -0.06 -0.08 -0.03 28 1 0.01 -0.03 -0.16 0.00 0.04 0.02 0.02 0.04 -0.01 29 1 -0.05 0.04 -0.10 0.02 -0.01 0.03 0.04 0.11 -0.15 30 1 0.03 -0.04 -0.13 0.02 0.02 0.04 0.05 -0.05 -0.20 31 1 -0.06 0.09 0.11 -0.02 -0.03 -0.03 0.05 -0.01 -0.03 32 1 0.00 0.03 0.25 -0.03 -0.03 -0.04 -0.01 -0.06 -0.10 33 1 0.04 -0.09 0.17 -0.01 0.01 -0.03 -0.04 -0.03 -0.07 34 1 0.05 0.09 0.08 -0.05 -0.05 0.02 -0.03 -0.08 -0.06 35 1 -0.06 0.08 0.05 -0.01 -0.08 0.05 0.13 0.04 -0.05 36 1 -0.05 0.05 0.02 -0.01 -0.11 0.02 0.10 0.11 0.08 37 1 0.01 0.10 0.09 0.05 -0.07 -0.01 0.00 0.02 0.02 38 1 0.01 0.04 0.12 0.05 -0.09 0.01 -0.03 0.08 0.05 39 1 -0.01 -0.01 0.11 0.00 -0.01 -0.02 -0.06 -0.02 0.04 40 1 0.00 0.04 0.12 0.01 -0.04 -0.05 -0.06 -0.03 0.03 41 1 -0.12 0.00 0.01 0.04 0.01 0.00 -0.05 -0.11 0.00 42 1 -0.08 0.00 0.02 0.00 0.01 0.01 0.01 -0.12 -0.03 43 1 -0.11 0.05 0.07 0.02 -0.02 0.00 -0.02 -0.08 -0.03 44 1 -0.11 0.13 -0.05 0.01 -0.04 0.00 0.09 0.18 -0.06 45 1 -0.11 0.10 -0.12 0.00 0.00 0.00 0.10 0.17 0.03 46 1 -0.10 0.14 0.00 -0.03 -0.03 -0.03 0.13 0.19 0.07 47 1 0.05 -0.05 -0.04 -0.03 0.05 -0.04 -0.07 0.06 0.17 48 1 -0.03 0.04 -0.01 -0.03 0.01 -0.05 -0.01 0.15 0.19 49 1 -0.02 0.01 -0.13 -0.02 0.04 -0.02 0.02 0.15 0.15 50 1 0.06 -0.06 -0.21 0.39 0.05 -0.28 0.08 -0.04 -0.12 51 1 -0.06 0.02 -0.26 0.05 0.27 -0.41 0.09 0.19 -0.12 52 1 0.04 -0.05 -0.17 0.03 0.20 -0.25 -0.06 0.06 0.17 53 1 -0.06 0.03 -0.12 -0.17 0.25 -0.15 0.00 0.20 0.16 4 5 6 A A A Frequencies -- 105.0489 142.7439 160.9195 Red. masses -- 5.1053 3.8333 4.3985 Frc consts -- 0.0332 0.0460 0.0671 IR Inten -- 0.2585 0.8499 1.7855 Dip. str. -- 9.8173 23.7537 44.2654 Rot. str. -- -0.4954 -3.5673 2.4199 E-M angle -- 100.7797 118.0204 83.5598 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.02 0.01 -0.05 0.04 0.05 0.07 2 6 0.02 -0.02 0.02 -0.02 0.01 -0.04 0.10 0.07 0.05 3 6 -0.05 -0.07 0.03 -0.08 -0.02 -0.02 0.01 0.00 0.02 4 6 -0.04 -0.07 0.03 -0.03 -0.01 -0.02 -0.02 0.01 0.01 5 6 0.02 -0.07 0.04 0.05 0.02 0.00 0.00 0.03 0.02 6 6 -0.06 -0.02 -0.01 -0.03 0.02 -0.11 -0.03 0.03 0.00 7 6 0.04 0.03 0.00 0.03 -0.03 -0.07 0.00 -0.04 0.10 8 6 0.01 0.09 -0.04 0.02 0.00 -0.09 -0.01 -0.08 0.08 9 6 -0.02 0.09 -0.08 -0.02 0.01 -0.05 -0.02 0.07 -0.06 10 6 -0.02 0.09 -0.03 -0.01 -0.01 -0.01 -0.01 -0.06 -0.01 11 6 0.01 0.03 0.03 0.00 0.02 0.02 -0.03 -0.07 -0.04 12 6 0.10 0.04 0.03 -0.01 0.04 0.03 -0.08 -0.08 -0.03 13 6 0.13 0.05 -0.02 0.03 0.05 0.13 0.10 -0.04 0.06 14 6 0.05 0.07 -0.08 -0.03 -0.01 0.11 0.02 -0.05 0.02 15 6 0.00 0.11 -0.09 -0.05 -0.03 0.01 -0.02 -0.05 -0.04 16 6 -0.02 0.16 -0.11 -0.11 -0.11 0.02 -0.05 -0.08 -0.04 17 6 0.04 -0.07 0.04 0.14 0.07 -0.01 -0.07 0.08 0.01 18 6 0.06 -0.13 0.07 0.07 -0.03 0.13 0.07 -0.07 0.00 19 8 -0.04 0.15 -0.09 0.02 0.04 -0.05 -0.03 0.24 -0.10 20 16 -0.08 -0.01 0.01 -0.06 -0.02 0.11 0.09 -0.04 -0.05 21 6 -0.03 -0.06 -0.12 -0.03 -0.04 0.04 0.04 0.05 0.06 22 6 -0.02 -0.07 0.04 0.01 -0.05 -0.09 -0.03 0.07 0.01 23 16 0.00 -0.11 0.13 0.07 0.05 -0.07 -0.09 -0.01 -0.04 24 1 0.02 0.04 0.01 -0.04 0.05 -0.07 0.12 0.16 0.09 25 1 0.07 -0.05 0.01 0.01 -0.01 -0.03 0.20 0.03 0.01 26 1 -0.05 -0.12 0.06 -0.09 -0.06 0.04 0.03 -0.08 0.05 27 1 -0.10 -0.05 0.01 -0.14 -0.02 -0.05 -0.04 0.01 0.00 28 1 -0.05 -0.09 0.05 -0.03 -0.02 0.01 -0.03 0.00 0.00 29 1 -0.04 -0.03 -0.01 -0.05 0.12 -0.15 -0.01 0.02 0.00 30 1 -0.14 -0.02 0.01 -0.04 -0.05 -0.20 -0.06 0.04 0.01 31 1 0.06 0.04 0.00 0.05 -0.06 -0.07 0.00 -0.07 0.11 32 1 0.04 0.09 -0.07 0.02 -0.02 -0.13 0.01 -0.06 0.11 33 1 -0.01 0.11 -0.04 0.02 0.06 -0.09 -0.03 -0.14 0.08 34 1 -0.07 0.11 -0.01 -0.03 -0.04 -0.01 0.01 0.00 -0.01 35 1 0.10 0.05 0.01 -0.05 0.09 0.03 -0.20 0.01 0.04 36 1 0.11 0.00 0.06 -0.03 0.04 0.00 -0.13 -0.16 -0.12 37 1 0.19 0.05 -0.06 0.08 0.13 0.11 0.23 0.12 0.01 38 1 0.14 0.03 0.03 0.06 0.02 0.22 0.20 -0.16 0.20 39 1 0.01 0.06 -0.04 -0.06 -0.06 0.16 -0.02 -0.06 0.06 40 1 0.08 0.09 -0.12 -0.01 0.01 0.13 0.04 -0.05 -0.01 41 1 0.01 0.18 -0.15 -0.18 -0.14 0.05 -0.02 -0.07 -0.02 42 1 -0.06 0.19 -0.11 -0.07 -0.17 -0.02 -0.09 -0.08 -0.09 43 1 -0.04 0.14 -0.08 -0.13 -0.07 0.04 -0.07 -0.14 0.00 44 1 0.01 -0.02 0.01 0.08 0.18 -0.11 -0.13 0.15 0.02 45 1 0.01 -0.13 0.07 0.10 -0.03 0.05 -0.12 0.02 -0.04 46 1 0.11 -0.07 0.03 0.30 0.10 0.01 -0.03 0.10 0.05 47 1 0.06 -0.15 0.08 0.03 -0.09 0.15 0.18 -0.19 0.04 48 1 0.12 -0.13 0.08 0.15 0.00 0.17 0.07 0.01 0.09 49 1 0.03 -0.18 0.08 0.06 -0.06 0.15 0.00 -0.11 -0.14 50 1 0.05 -0.19 -0.18 -0.02 0.03 0.07 0.00 0.10 0.08 51 1 -0.07 0.03 -0.24 -0.07 -0.12 0.06 0.10 0.05 0.12 52 1 -0.01 -0.15 0.06 0.05 -0.02 -0.15 -0.05 0.13 0.02 53 1 -0.02 0.04 0.09 -0.03 -0.13 -0.13 -0.04 0.05 0.00 7 8 9 A A A Frequencies -- 169.2036 178.6591 193.9523 Red. masses -- 3.9479 3.6864 1.3244 Frc consts -- 0.0666 0.0693 0.0294 IR Inten -- 0.3063 0.6310 0.1282 Dip. str. -- 7.2209 14.0909 2.6375 Rot. str. -- -0.9698 1.0320 -0.5964 E-M angle -- 99.5264 81.8520 97.3969 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.05 0.01 0.11 -0.02 0.01 0.00 0.00 2 6 0.13 0.08 -0.05 -0.01 0.13 -0.03 0.02 0.03 0.00 3 6 0.08 0.05 -0.04 -0.13 0.07 0.01 -0.01 0.02 0.03 4 6 0.04 0.03 -0.02 -0.10 0.05 0.01 0.02 0.02 0.03 5 6 0.11 0.02 -0.03 -0.03 0.03 -0.01 0.02 0.00 0.01 6 6 0.00 0.06 -0.01 -0.06 0.03 -0.02 0.04 0.01 -0.02 7 6 0.05 -0.04 0.01 -0.01 0.07 0.00 0.01 -0.01 0.01 8 6 0.04 -0.04 0.05 0.02 0.00 0.05 0.01 -0.01 0.02 9 6 -0.01 0.01 0.05 -0.06 -0.04 0.00 0.02 -0.01 -0.02 10 6 -0.02 0.00 0.03 0.03 0.01 0.03 0.00 0.00 0.00 11 6 -0.06 0.00 0.01 0.05 0.00 0.04 -0.01 0.00 0.00 12 6 -0.08 -0.04 -0.01 0.04 -0.02 0.03 0.00 0.00 0.00 13 6 -0.14 -0.05 -0.08 -0.12 -0.05 -0.05 0.00 0.00 -0.01 14 6 -0.05 -0.01 -0.04 -0.05 -0.03 -0.02 0.00 0.00 -0.01 15 6 -0.02 0.00 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 16 6 0.05 0.03 0.04 -0.07 0.00 -0.01 -0.02 0.00 -0.02 17 6 0.16 0.04 -0.04 -0.09 0.05 -0.01 0.03 -0.08 0.03 18 6 0.17 -0.08 0.03 0.07 -0.13 -0.01 -0.01 0.04 -0.04 19 8 0.01 -0.03 0.06 -0.07 -0.06 0.01 0.03 -0.04 -0.01 20 16 -0.08 -0.01 0.00 0.08 0.00 -0.02 -0.02 0.00 0.00 21 6 -0.07 0.00 -0.02 0.09 -0.03 -0.02 -0.02 0.01 0.00 22 6 -0.09 0.01 0.02 0.10 -0.04 0.02 -0.02 0.01 0.00 23 16 -0.10 -0.02 0.03 0.10 -0.04 0.03 -0.02 0.01 0.00 24 1 0.13 0.13 -0.04 -0.02 0.22 -0.04 0.02 0.07 0.00 25 1 0.16 0.07 -0.08 0.06 0.09 -0.04 0.05 0.02 -0.03 26 1 0.09 0.01 -0.04 -0.13 -0.01 0.07 -0.02 0.00 0.07 27 1 0.05 0.08 -0.03 -0.22 0.10 -0.02 -0.05 0.02 0.01 28 1 0.01 -0.01 -0.02 -0.09 0.05 0.06 0.03 0.03 0.05 29 1 -0.02 0.09 -0.02 -0.06 0.07 -0.04 0.05 0.04 -0.03 30 1 0.03 0.03 -0.04 -0.03 0.00 -0.06 0.03 -0.01 -0.05 31 1 0.01 -0.08 0.01 -0.04 0.05 0.00 0.00 -0.02 0.01 32 1 0.07 -0.01 0.10 -0.02 0.00 0.10 0.01 0.00 0.05 33 1 0.07 -0.09 0.05 0.05 -0.03 0.05 0.02 -0.04 0.02 34 1 0.00 0.01 0.03 0.02 0.04 0.04 0.01 0.02 0.00 35 1 -0.04 -0.09 0.00 0.11 -0.10 0.02 0.00 0.00 -0.01 36 1 -0.07 -0.02 0.00 0.06 0.06 0.06 0.00 0.00 0.00 37 1 -0.22 -0.14 -0.04 -0.22 -0.19 -0.02 0.00 0.01 -0.01 38 1 -0.18 0.00 -0.19 -0.20 0.05 -0.18 0.00 0.00 0.00 39 1 0.00 0.02 -0.09 -0.01 -0.05 -0.05 0.00 0.01 0.00 40 1 -0.07 -0.02 -0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.01 41 1 -0.01 0.00 0.04 -0.09 -0.01 -0.04 0.00 0.01 -0.02 42 1 0.12 0.01 0.11 -0.06 -0.01 -0.01 -0.04 0.01 -0.03 43 1 0.08 0.10 -0.02 -0.08 0.03 0.00 -0.03 -0.02 0.00 44 1 0.16 0.05 -0.09 -0.21 0.21 -0.03 -0.13 0.15 -0.01 45 1 0.17 0.04 -0.01 -0.19 -0.12 -0.02 -0.10 -0.37 0.16 46 1 0.19 0.06 -0.03 0.07 0.07 0.00 0.35 -0.11 -0.04 47 1 0.10 0.03 -0.01 0.18 -0.25 0.02 0.21 -0.29 0.07 48 1 0.35 -0.16 -0.07 0.13 -0.05 0.07 -0.26 0.28 0.24 49 1 0.13 -0.20 0.20 -0.02 -0.22 -0.13 -0.01 0.18 -0.46 50 1 -0.05 -0.03 -0.04 0.10 -0.07 -0.04 -0.02 0.00 0.00 51 1 -0.07 0.04 -0.05 0.08 -0.02 -0.05 -0.02 0.01 0.00 52 1 -0.09 0.00 0.03 0.10 -0.06 0.03 -0.02 0.00 0.00 53 1 -0.09 0.04 0.04 0.11 -0.01 0.03 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 209.4214 219.3742 225.5362 Red. masses -- 2.1460 3.8512 2.7697 Frc consts -- 0.0555 0.1092 0.0830 IR Inten -- 1.0758 0.1131 1.0835 Dip. str. -- 20.4937 2.0571 19.1649 Rot. str. -- -4.2974 -1.0808 -1.0616 E-M angle -- 113.7195 107.1785 102.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 -0.07 -0.05 -0.03 -0.01 -0.05 2 6 0.04 -0.05 0.03 0.01 -0.05 -0.05 -0.04 -0.02 -0.05 3 6 0.05 -0.07 -0.01 0.03 -0.04 -0.04 -0.07 -0.03 -0.04 4 6 0.01 -0.03 -0.03 0.00 -0.03 -0.04 -0.04 -0.03 -0.04 5 6 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.02 -0.02 -0.03 6 6 -0.03 0.00 0.03 -0.07 0.03 -0.01 -0.03 -0.03 0.01 7 6 0.03 0.00 0.00 -0.02 -0.06 -0.02 -0.02 0.05 -0.06 8 6 0.00 0.03 -0.09 0.01 -0.01 0.06 -0.02 0.05 -0.05 9 6 -0.02 0.04 0.04 -0.06 0.07 0.01 0.00 0.00 0.09 10 6 0.01 -0.01 -0.05 -0.03 0.01 0.08 0.00 0.00 0.03 11 6 0.01 0.01 -0.02 0.00 -0.02 0.07 -0.01 -0.03 0.02 12 6 0.03 0.02 -0.03 -0.09 -0.06 0.05 -0.04 -0.04 0.02 13 6 -0.11 -0.01 -0.06 -0.09 -0.06 -0.01 0.09 -0.01 0.05 14 6 0.00 -0.01 0.01 -0.03 -0.01 0.00 0.04 0.02 0.01 15 6 0.00 -0.01 0.02 -0.05 0.03 0.02 0.03 0.05 0.06 16 6 0.06 -0.07 0.05 -0.08 0.11 0.00 0.12 0.11 0.07 17 6 -0.04 0.09 -0.03 0.17 -0.06 -0.02 0.01 0.08 -0.06 18 6 -0.01 0.02 -0.01 -0.09 0.16 0.04 0.01 -0.09 0.05 19 8 -0.04 0.11 0.02 -0.07 0.13 -0.01 0.02 -0.04 0.10 20 16 -0.02 0.00 0.05 0.09 -0.01 -0.05 0.04 -0.02 -0.05 21 6 0.01 -0.02 -0.03 0.06 -0.01 0.03 0.00 0.02 0.05 22 6 0.02 -0.02 0.03 0.05 -0.01 -0.03 -0.03 0.03 -0.05 23 16 0.01 -0.01 0.00 0.06 -0.03 0.03 -0.03 -0.02 0.00 24 1 0.06 -0.05 0.05 0.03 -0.05 -0.03 -0.04 0.00 -0.05 25 1 0.06 -0.06 0.02 0.00 -0.04 -0.07 -0.02 -0.03 -0.06 26 1 0.05 -0.08 -0.01 0.03 -0.04 -0.05 -0.08 -0.05 0.01 27 1 0.05 -0.08 -0.02 0.03 -0.04 -0.04 -0.10 -0.04 -0.06 28 1 0.00 -0.05 -0.07 -0.02 -0.07 -0.06 -0.04 -0.03 -0.03 29 1 -0.06 -0.03 0.04 -0.12 0.03 -0.01 -0.09 -0.01 0.00 30 1 -0.04 0.02 0.05 -0.08 0.02 -0.02 0.00 -0.03 -0.01 31 1 0.08 0.00 0.00 -0.06 -0.06 -0.02 -0.02 0.10 -0.07 32 1 0.01 0.00 -0.19 0.03 0.01 0.08 -0.04 0.02 -0.09 33 1 -0.07 0.11 -0.09 0.07 -0.01 0.05 -0.01 0.11 -0.05 34 1 0.00 -0.06 -0.05 -0.05 0.05 0.10 -0.02 -0.04 0.03 35 1 0.11 -0.04 -0.07 -0.12 -0.10 0.12 -0.12 0.02 0.06 36 1 0.07 0.10 0.03 -0.12 -0.08 -0.01 -0.08 -0.11 -0.04 37 1 -0.23 -0.12 0.00 -0.14 -0.12 0.01 0.18 0.08 0.01 38 1 -0.18 0.09 -0.19 -0.10 -0.06 -0.09 0.16 -0.10 0.13 39 1 0.06 -0.05 -0.04 0.01 -0.04 -0.02 0.02 0.07 0.02 40 1 0.01 0.01 0.07 0.01 0.02 0.02 0.03 0.01 -0.04 41 1 0.03 -0.09 0.12 -0.16 0.07 -0.09 0.12 0.11 0.04 42 1 0.11 -0.11 0.06 -0.03 0.10 0.05 0.13 0.14 0.14 43 1 0.09 -0.07 0.01 -0.09 0.22 -0.01 0.15 0.13 0.02 44 1 -0.02 0.08 -0.04 0.21 -0.09 -0.08 -0.01 0.14 -0.15 45 1 -0.03 0.14 -0.10 0.22 -0.05 0.10 0.00 0.06 -0.08 46 1 -0.09 0.13 0.04 0.22 -0.09 -0.07 0.08 0.14 0.01 47 1 0.17 -0.28 0.09 -0.17 0.14 0.06 0.15 -0.38 0.15 48 1 -0.20 0.23 0.25 -0.23 0.19 0.08 -0.04 0.11 0.29 49 1 -0.02 0.13 -0.37 0.01 0.32 0.02 -0.04 -0.06 -0.23 50 1 0.05 -0.07 -0.06 0.02 0.04 0.05 -0.05 0.11 0.09 51 1 -0.01 0.02 -0.08 0.07 -0.05 0.07 0.03 -0.03 0.12 52 1 0.00 -0.05 0.07 0.07 0.03 -0.07 0.00 0.09 -0.11 53 1 0.06 0.01 0.05 -0.01 -0.03 -0.05 -0.11 -0.01 -0.08 13 14 15 A A A Frequencies -- 249.1900 252.3785 273.9613 Red. masses -- 1.6044 1.9914 2.2856 Frc consts -- 0.0587 0.0747 0.1011 IR Inten -- 1.1076 1.1121 0.5353 Dip. str. -- 17.7319 17.5788 7.7949 Rot. str. -- -5.7786 4.7388 1.0286 E-M angle -- 111.2666 60.8469 82.3531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 0.00 -0.02 -0.02 -0.03 -0.01 2 6 -0.02 -0.05 0.04 -0.02 -0.02 -0.01 -0.03 0.02 -0.02 3 6 0.05 -0.02 -0.01 0.00 -0.02 -0.03 -0.06 0.01 0.03 4 6 0.00 0.01 -0.02 -0.02 0.00 -0.03 0.01 -0.01 0.03 5 6 -0.01 0.02 0.01 -0.02 0.00 -0.02 0.00 -0.03 0.01 6 6 -0.01 0.04 -0.03 -0.02 0.00 -0.01 0.05 -0.01 -0.05 7 6 0.01 0.08 0.00 -0.02 0.04 0.00 -0.02 -0.05 -0.02 8 6 -0.03 0.06 -0.06 -0.01 0.00 0.03 -0.01 0.01 -0.01 9 6 0.01 0.04 0.01 -0.01 0.01 0.02 0.07 0.03 -0.03 10 6 0.00 0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 0.03 11 6 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.00 12 6 0.01 0.00 -0.01 -0.06 -0.03 -0.04 -0.01 -0.03 -0.01 13 6 -0.05 -0.01 -0.01 0.03 -0.01 0.02 -0.07 -0.04 -0.02 14 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.16 -0.05 0.10 15 6 0.00 0.02 0.02 0.01 0.00 0.02 0.03 0.03 0.03 16 6 -0.02 0.00 0.02 0.02 0.00 0.03 -0.08 0.08 -0.01 17 6 -0.02 -0.04 0.02 0.03 -0.01 -0.01 -0.03 0.00 0.01 18 6 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.00 -0.04 0.03 19 8 0.03 0.02 0.01 0.00 0.01 0.03 0.11 0.02 -0.01 20 16 0.03 -0.03 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.01 21 6 0.01 0.01 0.04 0.05 -0.02 -0.10 0.00 0.02 -0.02 22 6 -0.02 0.02 -0.05 0.07 -0.02 0.17 0.00 0.02 0.03 23 16 -0.02 -0.03 0.00 -0.01 0.04 -0.06 -0.02 0.02 -0.02 24 1 -0.02 -0.13 0.03 -0.02 -0.04 -0.01 -0.03 0.07 -0.02 25 1 -0.07 -0.04 0.10 -0.03 -0.02 0.00 0.00 0.02 -0.06 26 1 0.06 0.02 -0.07 0.00 -0.01 -0.04 -0.07 0.00 0.07 27 1 0.12 -0.05 0.01 0.01 -0.02 -0.02 -0.10 0.02 0.00 28 1 0.00 0.01 -0.07 -0.02 0.00 -0.05 0.04 0.02 0.08 29 1 -0.03 0.08 -0.05 -0.05 0.02 -0.02 0.05 0.04 -0.07 30 1 -0.01 0.00 -0.08 -0.01 -0.01 -0.03 0.02 -0.05 -0.09 31 1 0.05 0.13 0.00 -0.04 0.08 -0.01 -0.02 -0.08 -0.01 32 1 -0.04 0.02 -0.13 -0.04 0.00 0.07 0.00 0.00 -0.06 33 1 -0.07 0.12 -0.05 0.00 -0.03 0.03 -0.01 0.05 -0.01 34 1 -0.01 -0.03 -0.02 0.03 0.01 0.00 -0.02 -0.02 0.03 35 1 0.06 -0.03 -0.05 -0.14 0.01 0.02 0.04 -0.06 -0.04 36 1 0.04 0.04 0.02 -0.10 -0.08 -0.10 0.02 0.00 0.04 37 1 -0.14 -0.07 0.04 0.08 0.08 0.01 -0.26 -0.12 0.10 38 1 -0.09 0.03 -0.11 0.08 -0.08 0.08 -0.12 0.01 -0.22 39 1 0.09 -0.07 0.02 0.02 -0.01 0.02 0.28 -0.28 0.06 40 1 0.08 0.04 0.09 0.03 0.00 0.01 0.30 0.08 0.28 41 1 0.03 0.02 0.02 0.01 0.00 0.03 0.00 0.13 -0.10 42 1 -0.07 0.02 -0.02 0.04 0.00 0.04 -0.20 0.16 -0.06 43 1 -0.03 -0.06 0.05 0.03 0.02 0.01 -0.14 0.02 0.08 44 1 -0.23 0.26 -0.03 -0.08 0.15 -0.08 0.08 -0.16 0.05 45 1 -0.19 -0.40 0.17 -0.05 -0.21 0.09 0.06 0.19 -0.09 46 1 0.38 -0.06 -0.05 0.28 -0.02 -0.05 -0.26 0.01 0.05 47 1 -0.08 0.16 -0.07 -0.08 0.06 0.00 0.03 -0.11 0.05 48 1 0.14 -0.14 -0.16 0.05 -0.05 -0.03 0.00 0.00 0.08 49 1 0.00 -0.10 0.20 -0.01 -0.03 0.12 -0.01 -0.04 -0.03 50 1 -0.01 0.08 0.07 0.14 -0.24 -0.21 0.01 -0.02 -0.04 51 1 0.03 -0.03 0.09 0.02 0.14 -0.27 0.00 0.05 -0.04 52 1 0.00 0.08 -0.10 -0.07 -0.16 0.41 -0.04 -0.01 0.09 53 1 -0.10 -0.02 -0.07 0.34 0.09 0.27 0.06 0.04 0.05 16 17 18 A A A Frequencies -- 278.7469 294.5416 311.8245 Red. masses -- 3.0207 3.3568 2.9707 Frc consts -- 0.1383 0.1716 0.1702 IR Inten -- 4.3050 2.4353 3.6661 Dip. str. -- 61.6129 32.9851 46.9025 Rot. str. -- -2.7432 2.2113 -1.8706 E-M angle -- 95.3516 75.9740 94.1276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 0.00 -0.01 0.02 0.00 -0.02 0.00 2 6 -0.02 0.01 -0.04 -0.04 -0.04 0.03 0.04 0.01 -0.01 3 6 -0.07 -0.02 -0.03 0.07 0.02 0.00 0.05 0.02 -0.03 4 6 -0.04 -0.02 -0.03 0.04 0.02 0.00 -0.02 0.00 -0.02 5 6 -0.06 -0.02 -0.02 0.02 0.02 0.01 0.00 0.00 -0.02 6 6 0.01 -0.06 -0.02 0.03 0.01 0.03 -0.08 0.05 0.06 7 6 -0.08 0.02 0.02 0.02 -0.07 -0.03 -0.03 -0.12 0.03 8 6 -0.03 -0.07 0.14 -0.01 -0.03 -0.11 -0.02 -0.10 0.03 9 6 0.04 -0.01 -0.02 0.00 -0.01 0.00 -0.07 0.04 0.05 10 6 0.01 -0.03 0.02 -0.03 -0.06 0.04 -0.05 -0.02 -0.05 11 6 0.01 0.01 0.02 -0.01 0.00 0.11 0.00 -0.01 -0.03 12 6 0.09 0.01 0.01 -0.06 -0.11 0.07 0.20 0.05 0.00 13 6 0.00 -0.02 -0.06 0.04 -0.11 -0.01 0.08 0.02 0.03 14 6 0.05 -0.04 -0.02 0.01 -0.08 -0.04 0.08 -0.05 0.04 15 6 0.05 -0.04 -0.01 0.00 -0.06 0.00 -0.03 0.00 -0.01 16 6 0.14 -0.09 0.03 -0.01 0.01 -0.03 -0.02 0.08 -0.03 17 6 0.02 0.00 -0.03 -0.05 0.06 0.00 0.03 0.04 -0.03 18 6 -0.07 -0.02 0.06 0.05 -0.02 -0.01 -0.01 0.01 0.02 19 8 0.07 0.12 -0.04 -0.03 0.02 -0.01 -0.13 -0.06 0.07 20 16 -0.04 0.05 -0.02 -0.06 0.09 -0.07 0.00 -0.02 0.00 21 6 -0.06 0.03 0.01 -0.08 0.01 -0.04 0.00 0.01 0.00 22 6 -0.02 0.02 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 23 16 0.03 0.04 0.04 0.08 0.09 0.06 -0.01 0.03 -0.04 24 1 0.00 0.09 -0.01 -0.05 -0.16 0.01 0.05 0.00 0.01 25 1 0.03 0.00 -0.09 -0.13 -0.01 0.08 0.03 0.02 -0.03 26 1 -0.07 -0.05 0.01 0.07 0.10 -0.06 0.07 0.02 -0.07 27 1 -0.12 -0.01 -0.05 0.16 0.00 0.04 0.08 0.03 0.00 28 1 -0.01 0.02 -0.03 0.03 0.01 -0.02 -0.05 -0.04 -0.05 29 1 0.02 -0.09 -0.01 0.04 0.00 0.04 -0.11 0.03 0.07 30 1 0.01 -0.04 0.01 0.03 0.03 0.05 -0.07 0.07 0.07 31 1 -0.15 0.04 0.02 0.07 -0.06 -0.02 -0.04 -0.16 0.04 32 1 -0.08 -0.03 0.31 0.00 -0.07 -0.26 0.03 -0.05 0.10 33 1 0.05 -0.23 0.14 -0.06 0.13 -0.11 -0.01 -0.17 0.03 34 1 0.05 0.02 0.02 -0.11 -0.12 0.05 -0.02 0.00 -0.05 35 1 0.18 -0.05 -0.05 -0.13 -0.12 0.18 0.36 0.04 -0.19 36 1 0.14 0.04 0.10 -0.11 -0.21 0.00 0.31 0.15 0.19 37 1 -0.08 -0.11 -0.03 0.10 -0.08 -0.04 0.02 -0.02 0.05 38 1 -0.06 0.05 -0.14 0.08 -0.17 0.04 0.01 0.11 0.01 39 1 0.09 -0.06 -0.05 -0.01 -0.05 -0.03 0.09 -0.17 0.07 40 1 0.06 -0.03 0.02 0.00 -0.09 -0.07 0.17 0.02 0.10 41 1 0.06 -0.13 0.12 0.22 0.13 -0.06 0.20 0.19 -0.09 42 1 0.26 -0.16 0.09 -0.21 0.17 -0.08 -0.23 0.23 -0.08 43 1 0.20 -0.03 -0.06 -0.03 -0.20 0.04 -0.06 -0.12 0.04 44 1 -0.06 0.15 -0.13 -0.18 0.25 -0.02 -0.03 0.14 -0.10 45 1 -0.04 -0.17 0.07 -0.16 -0.13 0.00 -0.01 -0.06 0.01 46 1 0.25 0.01 -0.04 0.15 0.09 0.02 0.18 0.06 -0.02 47 1 -0.17 0.03 0.05 0.07 -0.01 -0.02 -0.02 0.00 0.02 48 1 0.02 -0.06 0.02 0.09 -0.03 -0.03 0.01 0.01 0.02 49 1 -0.06 -0.05 0.20 0.02 -0.07 -0.01 0.00 0.01 0.03 50 1 -0.09 0.07 0.03 -0.10 -0.01 -0.04 -0.01 0.02 0.00 51 1 -0.05 -0.02 0.05 -0.09 0.00 -0.03 0.00 0.01 0.00 52 1 0.03 0.02 -0.11 0.05 -0.08 -0.02 -0.02 0.01 0.01 53 1 -0.09 0.00 -0.06 0.00 0.02 0.01 0.03 0.00 -0.01 19 20 21 A A A Frequencies -- 316.7703 325.3709 331.1957 Red. masses -- 2.7419 2.4834 2.5236 Frc consts -- 0.1621 0.1549 0.1631 IR Inten -- 1.9934 0.6079 2.3961 Dip. str. -- 25.1049 7.4537 28.8626 Rot. str. -- 8.9459 -1.7980 8.9158 E-M angle -- 54.7734 109.9973 46.6053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.04 0.05 0.04 0.01 0.04 -0.02 2 6 0.08 0.07 0.02 0.06 0.02 0.04 -0.01 -0.02 -0.01 3 6 -0.01 -0.01 0.02 -0.09 -0.09 0.02 0.05 0.02 -0.02 4 6 -0.03 -0.02 0.01 -0.04 0.01 -0.02 0.01 0.00 -0.01 5 6 -0.03 -0.01 0.02 0.01 0.02 0.00 0.01 0.01 -0.01 6 6 -0.02 0.00 -0.08 -0.08 0.08 -0.10 0.01 -0.05 0.09 7 6 0.00 -0.07 0.02 0.03 0.02 0.03 0.02 0.17 -0.03 8 6 -0.03 0.03 -0.07 0.00 0.02 -0.03 0.02 0.08 0.02 9 6 0.01 -0.01 0.03 -0.05 0.04 0.01 -0.01 -0.04 0.01 10 6 -0.02 -0.01 0.03 0.00 0.00 -0.02 0.04 0.02 0.03 11 6 0.00 -0.03 0.04 0.01 0.00 0.01 0.02 -0.02 0.02 12 6 0.12 -0.02 0.06 0.00 -0.05 -0.01 0.10 -0.06 0.02 13 6 0.02 -0.05 0.01 0.06 -0.05 0.00 0.04 -0.08 0.01 14 6 -0.12 0.01 -0.07 0.10 -0.05 0.03 0.03 -0.05 0.01 15 6 -0.03 0.00 0.06 0.00 0.01 0.00 0.00 -0.02 0.00 16 6 -0.02 0.05 0.05 0.07 -0.04 0.03 -0.13 -0.06 -0.02 17 6 -0.03 -0.01 0.02 0.01 -0.07 0.03 0.04 -0.01 0.00 18 6 -0.05 0.02 0.01 0.00 0.05 -0.10 0.02 0.00 0.03 19 8 0.15 0.05 0.04 -0.08 -0.06 0.03 -0.04 0.00 -0.01 20 16 0.01 -0.05 -0.04 -0.02 0.03 -0.02 -0.02 -0.04 -0.05 21 6 -0.01 -0.01 -0.04 -0.03 0.02 0.00 -0.04 0.02 -0.02 22 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.04 0.03 0.01 23 16 0.00 0.06 -0.04 0.01 0.02 0.03 -0.03 0.05 -0.01 24 1 0.10 0.18 0.07 0.06 0.13 0.04 -0.02 -0.10 -0.02 25 1 0.18 0.03 -0.05 0.18 -0.05 0.05 -0.07 0.00 0.03 26 1 0.02 -0.07 0.01 -0.09 -0.21 0.13 0.06 0.06 -0.08 27 1 -0.04 0.03 0.02 -0.22 -0.10 -0.07 0.11 0.02 0.02 28 1 -0.03 -0.01 0.01 -0.06 -0.03 -0.02 0.00 0.00 -0.03 29 1 -0.05 0.12 -0.12 -0.14 0.21 -0.14 0.01 -0.19 0.14 30 1 -0.02 -0.09 -0.19 -0.07 -0.02 -0.23 0.02 0.06 0.22 31 1 0.04 -0.16 0.04 0.07 -0.02 0.04 0.00 0.24 -0.04 32 1 0.01 -0.01 -0.24 0.01 0.00 -0.10 -0.05 0.04 0.04 33 1 -0.09 0.19 -0.07 -0.05 0.07 -0.03 0.04 0.08 0.02 34 1 -0.04 -0.06 0.02 -0.01 -0.01 -0.02 0.05 0.04 0.03 35 1 0.27 -0.07 -0.09 -0.04 -0.04 0.04 0.17 -0.08 -0.05 36 1 0.21 0.06 0.21 -0.02 -0.10 -0.04 0.15 -0.02 0.10 37 1 0.09 -0.11 -0.06 0.05 -0.01 0.02 0.02 -0.11 0.02 38 1 -0.01 -0.01 0.07 0.08 -0.08 0.00 0.02 -0.05 -0.01 39 1 -0.21 0.24 -0.06 0.14 -0.18 0.03 0.03 -0.07 0.02 40 1 -0.23 -0.09 -0.26 0.20 0.03 0.09 0.08 -0.03 -0.01 41 1 -0.12 0.00 0.00 -0.12 -0.14 0.09 -0.47 -0.23 -0.07 42 1 0.06 0.02 0.11 0.25 -0.17 0.10 0.12 -0.26 0.01 43 1 -0.01 0.18 0.02 0.12 0.12 -0.06 -0.17 0.29 -0.02 44 1 -0.02 -0.01 0.01 0.11 -0.21 0.08 0.09 -0.09 0.04 45 1 -0.03 -0.02 0.03 0.09 0.04 0.05 0.08 0.06 0.00 46 1 -0.02 -0.02 0.02 -0.12 -0.13 -0.04 -0.04 -0.03 -0.02 47 1 -0.08 0.09 -0.02 0.01 0.16 -0.14 0.05 -0.10 0.07 48 1 -0.05 -0.03 -0.05 -0.04 -0.02 -0.18 -0.01 0.07 0.12 49 1 -0.03 0.02 0.07 0.02 0.06 -0.05 0.01 0.02 -0.06 50 1 0.01 -0.05 -0.05 -0.05 0.03 0.00 -0.04 0.01 -0.03 51 1 0.01 0.03 -0.05 -0.03 0.00 0.01 -0.01 0.05 -0.01 52 1 -0.03 -0.04 0.06 0.01 0.00 -0.02 -0.04 -0.01 0.02 53 1 0.06 0.00 0.03 -0.02 0.02 0.00 -0.01 0.04 0.02 22 23 24 A A A Frequencies -- 338.3817 342.3510 369.4878 Red. masses -- 1.5340 2.3656 2.3167 Frc consts -- 0.1035 0.1634 0.1863 IR Inten -- 3.1850 0.4653 0.9630 Dip. str. -- 37.5496 5.4226 10.3977 Rot. str. -- -1.6195 5.0408 5.5040 E-M angle -- 94.0130 24.1782 53.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.01 -0.05 0.01 0.01 2 6 0.07 0.02 -0.01 0.16 0.11 -0.02 0.03 0.03 0.00 3 6 -0.04 -0.05 -0.01 0.03 0.00 -0.02 0.13 0.07 -0.04 4 6 -0.01 -0.01 -0.03 -0.02 -0.04 -0.01 -0.03 0.02 -0.02 5 6 0.01 0.01 -0.01 -0.05 -0.03 0.00 -0.05 -0.01 0.00 6 6 0.00 -0.04 0.01 0.01 -0.10 0.07 -0.05 0.07 -0.06 7 6 0.03 0.12 -0.01 0.00 -0.04 0.01 -0.06 0.04 0.03 8 6 0.02 0.03 0.00 -0.01 0.05 -0.06 -0.07 0.03 0.01 9 6 -0.01 -0.04 0.00 0.01 -0.05 0.01 -0.02 0.04 0.00 10 6 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.02 -0.03 11 6 0.01 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 -0.02 12 6 0.01 0.00 0.01 -0.06 -0.01 -0.04 0.00 -0.03 -0.03 13 6 -0.02 -0.01 0.02 0.02 0.00 -0.03 0.03 -0.03 -0.03 14 6 -0.03 -0.03 0.02 0.06 0.00 0.00 0.00 0.00 -0.03 15 6 0.00 -0.04 0.01 0.02 0.01 -0.02 -0.02 0.02 -0.01 16 6 0.01 0.00 0.00 -0.06 -0.01 -0.03 -0.01 -0.08 0.02 17 6 0.02 -0.03 0.00 -0.04 0.05 -0.02 0.04 -0.09 0.02 18 6 -0.02 0.05 0.03 -0.10 0.03 0.09 -0.03 -0.08 0.11 19 8 -0.01 0.01 -0.01 0.00 -0.07 0.02 0.04 -0.04 0.03 20 16 -0.01 -0.01 -0.01 0.00 0.04 0.01 0.00 0.04 0.00 21 6 -0.01 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 22 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 23 16 -0.01 0.01 0.00 0.01 -0.03 0.02 0.02 -0.02 0.01 24 1 0.08 0.13 0.02 0.21 0.28 0.08 0.06 -0.06 0.05 25 1 0.17 -0.03 -0.04 0.31 0.06 -0.17 -0.03 0.07 -0.02 26 1 -0.04 -0.14 0.06 0.06 -0.11 0.00 0.17 0.12 -0.21 27 1 -0.13 -0.05 -0.07 -0.05 0.07 -0.02 0.27 0.10 0.07 28 1 -0.01 0.00 -0.04 0.00 -0.01 -0.03 -0.05 -0.01 -0.08 29 1 0.01 -0.09 0.03 0.02 -0.19 0.10 -0.05 0.18 -0.10 30 1 0.03 0.00 0.05 0.02 -0.02 0.16 -0.06 -0.01 -0.17 31 1 0.04 0.18 -0.02 0.03 -0.14 0.03 -0.07 0.01 0.04 32 1 -0.05 0.00 0.01 0.01 0.02 -0.18 -0.08 0.02 0.00 33 1 0.03 0.02 0.00 -0.06 0.15 -0.06 -0.10 0.02 0.01 34 1 0.02 -0.03 0.00 0.00 -0.01 -0.02 -0.03 0.02 -0.03 35 1 0.02 -0.01 0.00 -0.14 0.01 0.04 -0.02 -0.03 -0.01 36 1 0.01 0.02 0.02 -0.11 -0.07 -0.12 -0.01 -0.05 -0.04 37 1 -0.03 -0.02 0.03 0.02 0.05 -0.02 0.06 0.00 -0.05 38 1 -0.03 0.00 0.03 0.05 -0.04 -0.03 0.05 -0.05 0.00 39 1 -0.05 0.00 0.02 0.09 -0.07 -0.01 0.00 0.01 -0.03 40 1 -0.06 -0.05 0.00 0.10 0.04 0.05 0.02 0.01 -0.06 41 1 0.46 0.22 0.01 -0.18 -0.08 -0.05 0.11 -0.03 0.13 42 1 -0.37 0.26 -0.12 0.02 -0.10 -0.06 -0.13 -0.06 -0.11 43 1 -0.02 -0.47 0.12 -0.09 0.11 -0.01 -0.03 -0.29 0.07 44 1 0.07 -0.12 0.05 -0.14 0.21 -0.09 0.18 -0.30 0.06 45 1 0.07 0.04 0.01 -0.12 -0.10 0.01 0.16 0.10 0.07 46 1 -0.07 -0.06 -0.03 0.16 0.10 0.03 -0.16 -0.15 -0.04 47 1 -0.07 0.06 0.03 -0.23 0.12 0.06 0.03 -0.27 0.18 48 1 -0.03 0.04 0.02 -0.06 -0.02 0.03 0.00 0.06 0.27 49 1 0.02 0.08 0.07 -0.03 0.07 0.24 -0.07 -0.08 -0.03 50 1 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.00 0.03 0.02 51 1 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.02 0.02 52 1 -0.01 0.00 0.00 0.02 0.02 -0.02 0.03 0.01 -0.01 53 1 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 375.0955 387.9559 409.9667 Red. masses -- 2.4643 5.5171 2.5929 Frc consts -- 0.2043 0.4892 0.2568 IR Inten -- 2.5239 2.8031 0.2273 Dip. str. -- 26.8433 28.8248 2.2115 Rot. str. -- -3.5152 -3.5044 1.4714 E-M angle -- 108.6711 100.2750 71.3335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.04 0.04 0.02 -0.02 -0.04 0.00 0.04 2 6 0.03 0.02 0.05 -0.05 -0.03 0.00 -0.02 -0.01 0.04 3 6 0.04 0.01 -0.03 -0.04 -0.01 0.01 -0.07 -0.03 0.03 4 6 -0.03 0.03 -0.04 -0.03 -0.02 0.02 0.01 0.01 0.01 5 6 -0.03 0.05 0.00 0.04 0.01 0.01 -0.02 0.00 -0.02 6 6 0.01 -0.06 0.01 -0.06 -0.01 0.00 0.04 -0.05 0.06 7 6 -0.03 0.05 0.05 0.07 0.06 -0.06 -0.07 -0.02 0.10 8 6 -0.08 -0.04 -0.05 0.08 -0.07 0.01 -0.10 0.08 0.02 9 6 -0.01 -0.07 -0.04 -0.02 -0.05 0.13 0.03 0.00 0.00 10 6 -0.03 -0.09 -0.01 0.04 -0.03 -0.02 -0.04 0.03 0.02 11 6 -0.02 -0.01 0.00 0.03 0.03 -0.11 -0.02 -0.01 0.01 12 6 -0.01 0.05 0.02 0.07 -0.03 -0.14 0.03 -0.02 0.01 13 6 -0.04 0.04 0.06 0.07 -0.07 -0.05 0.02 -0.02 -0.02 14 6 -0.03 -0.08 0.06 -0.04 -0.14 -0.06 0.00 0.03 -0.03 15 6 -0.03 -0.09 -0.01 -0.03 -0.09 0.08 0.01 0.03 0.00 16 6 0.07 0.13 -0.04 -0.13 0.06 0.02 -0.06 -0.06 0.01 17 6 0.05 -0.04 0.02 -0.02 0.01 0.02 0.17 0.06 -0.06 18 6 0.02 -0.03 -0.01 0.02 0.05 -0.03 0.03 -0.03 -0.14 19 8 0.01 0.01 -0.06 0.11 0.10 0.12 0.01 0.00 0.00 20 16 0.00 0.04 0.02 -0.04 0.19 0.05 0.01 0.05 0.00 21 6 0.02 0.00 0.01 -0.01 0.04 0.04 0.02 0.01 0.01 22 6 0.02 -0.01 -0.01 0.05 0.01 -0.03 0.04 0.01 0.00 23 16 0.01 -0.02 -0.02 -0.03 -0.14 -0.03 0.00 -0.04 -0.03 24 1 0.04 0.00 0.07 -0.08 -0.06 -0.05 -0.03 0.03 0.04 25 1 0.04 0.01 0.07 -0.09 -0.03 0.06 0.02 -0.03 0.04 26 1 0.07 0.00 -0.09 -0.04 0.02 -0.02 -0.09 -0.06 0.12 27 1 0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.13 -0.06 -0.03 28 1 -0.02 0.05 -0.09 -0.05 -0.04 0.04 0.03 0.04 0.03 29 1 0.06 -0.18 0.05 -0.15 0.10 -0.05 0.06 -0.14 0.10 30 1 0.05 0.04 0.12 0.01 -0.09 -0.11 0.04 0.03 0.16 31 1 0.02 0.07 0.04 0.07 0.14 -0.07 -0.08 -0.08 0.10 32 1 -0.12 -0.10 -0.15 0.02 -0.06 0.14 -0.06 0.04 -0.16 33 1 -0.16 0.05 -0.05 0.15 -0.18 0.00 -0.21 0.22 0.02 34 1 -0.04 -0.12 -0.01 0.14 -0.05 -0.04 -0.03 0.02 0.02 35 1 0.01 0.06 -0.03 0.09 -0.04 -0.16 0.07 -0.03 -0.04 36 1 0.00 0.08 0.04 0.10 -0.02 -0.10 0.06 -0.01 0.07 37 1 -0.03 0.07 0.06 0.19 0.07 -0.09 0.02 -0.05 -0.03 38 1 -0.05 0.06 0.11 0.10 -0.10 0.16 0.02 -0.02 -0.04 39 1 -0.02 -0.16 0.07 -0.07 -0.06 -0.06 -0.02 0.09 -0.03 40 1 -0.02 -0.06 0.15 -0.07 -0.17 -0.13 -0.02 0.01 -0.09 41 1 -0.05 0.07 -0.21 -0.15 0.06 -0.17 0.03 -0.02 0.09 42 1 0.25 0.17 0.25 -0.18 0.13 0.05 -0.15 -0.06 -0.13 43 1 0.15 0.41 -0.20 -0.20 0.16 0.12 -0.10 -0.22 0.10 44 1 0.13 -0.15 0.03 -0.04 0.03 0.06 0.24 0.02 -0.25 45 1 0.12 0.00 0.14 -0.04 0.01 -0.04 0.25 0.13 0.06 46 1 0.03 -0.11 -0.07 -0.05 0.02 0.03 0.24 0.10 -0.02 47 1 0.11 -0.10 0.01 0.01 0.10 -0.05 0.14 0.04 -0.18 48 1 0.04 0.01 0.04 -0.05 0.03 -0.06 0.03 -0.09 -0.22 49 1 -0.03 -0.08 -0.10 0.05 0.10 -0.03 -0.03 -0.11 -0.17 50 1 0.01 0.00 0.01 -0.06 0.10 0.07 0.00 0.03 0.02 51 1 0.00 -0.02 0.00 -0.07 -0.08 0.07 0.00 -0.02 0.02 52 1 0.01 0.01 0.01 0.01 0.06 0.00 0.00 0.02 0.04 53 1 0.04 -0.01 -0.01 0.05 0.01 -0.03 0.08 0.01 0.00 28 29 30 A A A Frequencies -- 420.6205 436.0570 450.1990 Red. masses -- 2.3830 4.5830 2.8358 Frc consts -- 0.2484 0.5134 0.3386 IR Inten -- 0.1752 6.2673 2.5333 Dip. str. -- 1.6620 57.3378 22.4485 Rot. str. -- -2.0007 -3.7534 -3.6875 E-M angle -- 136.6385 96.3513 103.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.00 -0.09 -0.05 -0.09 -0.12 -0.02 2 6 0.01 0.03 0.00 0.04 -0.02 -0.07 0.07 -0.04 -0.05 3 6 0.06 0.09 0.07 0.03 0.00 0.03 0.01 -0.05 0.07 4 6 -0.04 -0.08 0.13 0.11 0.00 0.04 0.13 0.03 0.05 5 6 -0.01 -0.12 0.04 0.05 -0.04 0.00 0.00 -0.02 0.00 6 6 -0.05 -0.02 -0.05 0.07 0.07 -0.03 0.09 0.12 0.01 7 6 0.03 0.10 0.00 -0.01 0.03 -0.03 -0.08 0.11 -0.02 8 6 0.02 0.04 0.01 0.00 0.09 0.02 -0.10 -0.04 -0.02 9 6 -0.04 -0.04 -0.04 0.00 0.03 -0.09 0.04 0.04 0.06 10 6 0.03 0.01 0.00 -0.03 0.03 0.09 -0.01 -0.08 -0.05 11 6 0.02 0.00 -0.01 -0.04 -0.05 0.10 0.00 -0.01 -0.04 12 6 -0.01 0.00 -0.01 0.06 -0.05 0.14 -0.01 0.03 -0.03 13 6 -0.01 -0.01 0.03 0.00 -0.08 0.09 -0.01 0.03 -0.01 14 6 -0.01 -0.06 0.03 -0.03 0.00 0.03 -0.03 -0.01 -0.02 15 6 -0.03 -0.04 -0.02 -0.02 0.01 -0.01 0.03 -0.06 0.01 16 6 0.04 0.01 -0.01 0.09 -0.01 0.04 -0.05 0.02 -0.05 17 6 0.07 0.08 -0.03 -0.09 -0.01 0.01 0.00 0.00 -0.01 18 6 -0.07 -0.03 -0.08 0.01 0.01 0.07 0.01 -0.03 0.00 19 8 -0.01 -0.01 -0.04 -0.13 -0.04 -0.10 -0.05 0.01 0.05 20 16 -0.01 -0.02 0.00 -0.01 0.12 0.01 0.00 -0.01 0.00 21 6 -0.01 0.01 0.00 0.01 0.03 0.01 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 23 16 0.00 0.01 0.01 -0.06 -0.10 -0.13 0.03 0.03 0.04 24 1 0.02 0.03 0.02 0.07 0.06 -0.03 0.15 0.19 0.10 25 1 -0.03 0.08 -0.09 0.07 0.00 -0.19 0.22 -0.05 -0.31 26 1 0.11 0.17 -0.11 -0.01 -0.01 0.15 -0.05 -0.10 0.30 27 1 0.18 0.18 0.23 -0.07 0.00 -0.03 -0.17 -0.08 -0.07 28 1 -0.05 -0.11 0.18 0.10 -0.01 0.05 0.13 0.04 0.02 29 1 0.00 0.23 -0.14 0.13 0.10 -0.04 0.01 0.28 -0.05 30 1 -0.13 -0.20 -0.25 0.00 0.03 -0.06 0.08 -0.01 -0.14 31 1 0.03 0.13 -0.01 -0.06 0.08 -0.03 -0.08 0.29 -0.05 32 1 -0.03 0.02 0.04 0.00 0.06 -0.05 -0.20 -0.08 0.04 33 1 0.04 0.02 0.01 0.02 0.19 0.02 -0.10 -0.12 -0.01 34 1 0.04 0.02 0.00 -0.07 0.05 0.10 0.01 -0.11 -0.05 35 1 -0.02 0.00 0.00 0.21 -0.08 -0.02 -0.03 0.04 -0.02 36 1 -0.02 0.01 -0.03 0.16 0.02 0.30 -0.02 0.03 -0.06 37 1 -0.01 0.02 0.04 -0.02 -0.16 0.07 0.02 0.06 -0.02 38 1 -0.01 0.00 0.06 -0.04 -0.03 0.03 0.00 0.03 0.03 39 1 0.01 -0.13 0.04 -0.07 0.06 0.05 -0.05 0.07 -0.02 40 1 0.04 -0.02 0.09 -0.04 -0.02 -0.05 -0.11 -0.07 -0.04 41 1 0.11 0.04 -0.02 0.07 -0.02 0.13 -0.14 -0.03 -0.19 42 1 0.03 0.07 0.06 0.17 -0.04 0.12 -0.03 0.02 -0.02 43 1 0.08 -0.03 -0.06 0.18 0.00 -0.10 -0.10 0.17 0.00 44 1 0.07 0.15 -0.26 -0.18 0.07 0.10 0.00 0.01 -0.03 45 1 0.09 0.14 -0.07 -0.18 -0.08 -0.14 0.01 0.03 -0.06 46 1 0.14 0.23 0.16 -0.12 0.02 0.05 -0.03 0.03 0.03 47 1 -0.02 0.09 -0.14 -0.08 0.00 0.08 0.01 -0.03 0.00 48 1 -0.21 -0.09 -0.16 0.05 0.02 0.08 0.10 -0.05 -0.02 49 1 -0.03 0.04 -0.11 0.04 0.03 0.14 -0.03 -0.10 0.05 50 1 -0.01 0.01 0.00 -0.02 0.06 0.03 0.00 0.00 0.00 51 1 0.00 0.01 0.01 -0.04 -0.05 0.03 0.01 0.00 0.00 52 1 0.00 0.00 0.00 -0.06 0.04 0.15 0.03 -0.01 -0.04 53 1 -0.02 0.01 0.01 0.21 0.02 0.02 -0.03 0.00 -0.01 31 32 33 A A A Frequencies -- 468.4131 483.0600 502.8463 Red. masses -- 3.9496 2.8366 3.4908 Frc consts -- 0.5106 0.3900 0.5200 IR Inten -- 0.7066 2.3531 3.1037 Dip. str. -- 6.0178 19.4334 24.6238 Rot. str. -- -4.5453 -20.6475 12.9081 E-M angle -- 135.9536 161.7554 51.4495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 0.03 0.02 -0.01 0.06 0.02 2 6 0.01 0.00 0.00 -0.04 0.02 0.03 0.02 0.01 0.05 3 6 0.01 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.01 0.00 4 6 -0.01 -0.01 0.01 0.02 0.04 -0.03 -0.07 -0.01 0.00 5 6 -0.01 0.00 0.01 -0.04 -0.02 -0.06 -0.06 0.01 0.03 6 6 -0.01 0.00 0.00 0.05 0.05 -0.04 -0.05 0.00 0.00 7 6 0.00 0.04 -0.01 0.02 -0.07 0.08 0.04 0.05 -0.08 8 6 0.00 -0.02 0.00 0.04 0.09 0.04 0.05 -0.13 -0.06 9 6 0.00 0.00 0.01 0.04 -0.06 0.05 0.04 0.01 0.06 10 6 -0.01 -0.02 0.01 0.13 -0.03 0.11 0.03 -0.11 0.03 11 6 0.00 0.05 0.07 0.06 0.01 -0.02 0.00 -0.06 0.12 12 6 0.01 0.00 0.04 0.01 0.04 -0.03 -0.04 0.02 0.18 13 6 0.03 0.00 -0.02 0.01 0.04 -0.02 0.00 0.06 -0.01 14 6 0.03 0.00 -0.01 0.00 -0.04 -0.01 0.07 0.14 -0.02 15 6 0.01 0.00 -0.01 0.10 -0.10 0.03 0.13 0.01 -0.04 16 6 -0.01 -0.02 -0.01 0.00 0.00 -0.04 0.00 -0.04 -0.13 17 6 0.01 0.01 0.00 0.00 -0.05 -0.11 0.03 0.02 0.03 18 6 -0.01 -0.01 -0.01 -0.08 -0.05 0.04 -0.06 -0.04 -0.03 19 8 0.00 0.00 0.01 -0.11 0.05 -0.01 0.00 0.01 0.06 20 16 0.12 0.12 0.03 -0.01 0.00 0.01 -0.03 0.01 0.00 21 6 0.07 -0.24 -0.04 -0.01 -0.01 0.00 -0.02 0.04 0.00 22 6 -0.17 -0.20 -0.04 -0.03 0.00 0.00 0.04 0.03 0.00 23 16 -0.10 0.07 -0.01 -0.03 0.00 0.00 -0.02 -0.04 -0.07 24 1 0.02 0.02 0.02 -0.09 -0.13 -0.06 0.04 0.02 0.09 25 1 0.02 0.00 -0.02 -0.15 0.03 0.19 0.05 -0.01 0.05 26 1 0.01 0.00 0.00 -0.03 0.03 0.04 0.05 -0.02 -0.09 27 1 0.01 0.00 0.02 -0.03 -0.01 -0.05 0.08 0.00 0.05 28 1 -0.01 -0.01 0.00 0.04 0.08 -0.01 -0.07 0.00 -0.05 29 1 -0.02 0.03 -0.01 -0.05 0.25 -0.12 -0.13 0.12 -0.05 30 1 -0.01 -0.01 -0.02 0.14 -0.09 -0.23 0.00 -0.08 -0.11 31 1 0.01 0.07 -0.02 -0.01 -0.23 0.10 0.13 0.08 -0.09 32 1 -0.02 -0.02 0.03 0.05 -0.02 -0.27 -0.04 -0.12 0.10 33 1 0.02 -0.04 0.00 -0.06 0.39 0.03 0.16 -0.23 -0.06 34 1 -0.05 -0.03 0.02 0.20 -0.03 0.10 -0.09 -0.13 0.05 35 1 0.02 -0.02 0.05 -0.02 0.05 0.00 -0.05 0.04 0.18 36 1 0.01 -0.03 0.06 -0.01 0.03 -0.06 -0.05 -0.03 0.17 37 1 0.02 -0.03 -0.02 -0.01 0.04 -0.01 -0.13 -0.15 0.02 38 1 0.02 0.00 -0.04 -0.01 0.07 -0.01 -0.04 0.10 -0.26 39 1 0.04 -0.01 -0.01 -0.01 0.05 -0.03 0.05 0.23 -0.03 40 1 0.04 0.00 0.00 -0.10 -0.11 0.00 -0.05 0.05 -0.04 41 1 -0.03 -0.03 0.00 0.00 0.01 -0.19 -0.08 -0.08 -0.20 42 1 -0.01 -0.04 -0.04 -0.07 0.05 -0.05 -0.04 -0.09 -0.25 43 1 -0.02 -0.02 0.01 -0.07 0.05 0.05 -0.11 0.01 0.02 44 1 0.02 0.00 -0.02 0.04 -0.09 -0.16 0.09 -0.03 -0.06 45 1 0.02 0.02 0.01 0.04 -0.01 -0.05 0.09 0.07 0.11 46 1 0.01 0.01 0.01 0.00 -0.05 -0.11 0.05 0.02 0.03 47 1 0.01 0.00 -0.02 -0.18 -0.13 0.08 0.00 -0.01 -0.05 48 1 -0.02 -0.01 -0.02 -0.02 0.01 0.11 -0.09 -0.05 -0.05 49 1 -0.01 -0.01 -0.02 -0.06 -0.03 0.08 -0.08 -0.05 -0.07 50 1 0.26 -0.44 -0.14 -0.01 -0.01 0.00 -0.06 0.08 0.02 51 1 0.01 -0.01 -0.28 0.00 0.01 0.00 -0.03 -0.02 0.04 52 1 -0.04 0.02 -0.30 -0.02 0.01 -0.02 -0.05 0.00 0.13 53 1 -0.43 -0.32 -0.14 -0.06 0.00 0.00 0.17 0.05 0.03 34 35 36 A A A Frequencies -- 518.0099 545.9513 571.0756 Red. masses -- 3.2607 3.1097 3.3735 Frc consts -- 0.5155 0.5461 0.6482 IR Inten -- 0.4258 9.8964 2.1853 Dip. str. -- 3.2792 72.3154 15.2657 Rot. str. -- 8.1258 -10.5136 3.4233 E-M angle -- 24.3839 112.5237 75.6281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.13 -0.04 0.02 -0.03 -0.03 0.00 2 6 -0.01 0.00 -0.10 0.01 0.00 0.01 0.02 -0.04 0.03 3 6 0.01 0.01 -0.07 0.04 -0.03 -0.05 0.01 -0.03 0.06 4 6 -0.02 -0.07 -0.01 0.00 0.05 -0.06 0.00 0.07 0.01 5 6 0.09 0.03 0.07 -0.12 0.08 0.09 -0.05 0.03 -0.01 6 6 -0.06 -0.09 -0.05 0.06 -0.01 -0.04 -0.01 0.10 0.05 7 6 -0.08 -0.02 0.02 -0.02 -0.08 -0.14 0.02 -0.01 -0.09 8 6 -0.09 0.07 0.05 0.09 0.02 -0.01 0.08 0.05 0.01 9 6 -0.02 -0.09 0.06 0.01 -0.04 -0.02 -0.05 0.00 0.00 10 6 0.00 -0.03 0.11 0.07 0.06 0.04 -0.06 0.04 0.13 11 6 -0.03 0.01 0.03 0.06 0.03 -0.04 -0.07 0.10 0.10 12 6 -0.01 0.07 0.01 0.03 -0.02 -0.06 -0.02 0.09 0.04 13 6 0.04 0.09 -0.08 0.00 -0.04 0.01 0.04 0.10 -0.12 14 6 0.05 -0.02 -0.05 0.00 0.00 0.02 -0.01 -0.16 -0.09 15 6 0.05 -0.04 0.00 0.02 0.01 0.06 -0.10 -0.07 -0.04 16 6 0.02 -0.03 -0.03 -0.02 0.03 0.09 0.01 -0.05 -0.04 17 6 -0.02 0.03 0.15 0.03 0.05 0.17 0.00 0.01 -0.01 18 6 0.15 0.09 -0.01 -0.05 -0.06 -0.05 -0.04 -0.03 -0.01 19 8 -0.04 0.04 0.02 -0.09 0.01 -0.06 0.10 -0.01 0.03 20 16 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 21 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 22 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 23 16 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.03 24 1 0.02 0.05 -0.05 0.12 0.13 0.20 0.05 0.02 0.08 25 1 0.03 0.00 -0.19 0.16 -0.02 -0.19 0.06 -0.04 -0.04 26 1 0.04 0.07 -0.21 0.04 -0.03 -0.06 -0.01 -0.07 0.15 27 1 0.10 0.08 0.05 0.05 -0.05 -0.06 -0.05 -0.09 -0.03 28 1 -0.03 -0.10 0.02 0.04 0.12 -0.18 -0.02 0.05 -0.06 29 1 -0.15 0.06 -0.11 0.04 -0.01 -0.04 0.06 -0.02 0.10 30 1 0.02 -0.20 -0.20 0.12 0.00 -0.04 -0.01 0.18 0.15 31 1 -0.18 0.00 0.02 0.02 -0.13 -0.13 0.04 0.01 -0.09 32 1 -0.10 -0.02 -0.17 0.07 0.06 0.14 0.08 0.05 0.01 33 1 -0.14 0.29 0.04 0.29 -0.06 -0.02 0.21 0.13 0.00 34 1 0.03 -0.03 0.10 0.12 0.05 0.02 -0.10 0.08 0.14 35 1 -0.02 0.10 0.00 0.01 -0.04 -0.03 -0.02 0.09 0.04 36 1 0.00 -0.01 0.04 0.01 0.00 -0.09 0.00 -0.03 0.10 37 1 0.02 0.07 -0.08 0.00 -0.01 0.02 0.18 0.18 -0.20 38 1 0.03 0.11 -0.09 0.00 -0.04 0.02 0.06 0.09 0.11 39 1 0.09 -0.07 -0.06 -0.02 0.08 0.01 0.11 -0.47 -0.10 40 1 0.03 -0.01 0.06 -0.03 -0.03 -0.05 0.15 -0.01 0.20 41 1 0.02 -0.03 -0.06 0.02 0.05 0.09 0.05 -0.03 0.05 42 1 -0.03 -0.03 -0.10 -0.05 0.05 0.08 0.04 -0.05 0.00 43 1 -0.03 -0.06 0.03 -0.02 0.00 0.11 0.06 -0.11 -0.12 44 1 -0.08 0.06 0.31 0.12 -0.03 0.08 0.03 -0.01 -0.06 45 1 -0.09 -0.03 0.04 0.11 0.09 0.34 0.03 0.02 0.05 46 1 -0.09 0.00 0.13 0.08 0.01 0.10 0.03 0.00 -0.03 47 1 0.26 0.16 -0.05 0.19 -0.03 -0.09 -0.02 -0.06 0.00 48 1 0.07 0.04 -0.07 0.02 -0.12 -0.11 0.03 -0.03 0.00 49 1 0.13 0.08 -0.08 -0.20 -0.25 -0.14 -0.09 -0.10 0.00 50 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.03 0.01 51 1 0.02 0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.02 52 1 -0.01 0.01 0.02 0.00 0.00 -0.02 -0.04 0.02 0.07 53 1 0.02 0.00 0.01 -0.05 0.00 0.00 0.08 0.02 0.02 37 38 39 A A A Frequencies -- 582.7471 619.8151 646.0051 Red. masses -- 4.1523 2.9435 3.6292 Frc consts -- 0.8308 0.6663 0.8923 IR Inten -- 2.4141 2.5546 4.7538 Dip. str. -- 16.5264 16.4424 29.3570 Rot. str. -- -7.8575 -8.6663 9.5748 E-M angle -- 126.8385 104.7197 51.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.01 0.01 -0.03 -0.02 0.11 0.18 -0.07 2 6 0.02 0.02 0.05 0.01 -0.02 -0.04 0.00 0.02 -0.10 3 6 0.03 0.03 0.04 -0.01 -0.01 -0.01 -0.02 -0.03 -0.13 4 6 0.03 -0.01 0.03 -0.07 -0.01 0.00 0.11 -0.07 -0.04 5 6 0.01 -0.02 -0.03 0.02 -0.04 0.02 0.00 -0.12 0.09 6 6 0.07 -0.09 -0.05 -0.11 0.14 0.04 0.10 0.04 0.00 7 6 0.03 0.07 -0.02 0.00 0.02 0.02 0.03 0.03 0.03 8 6 -0.03 -0.13 -0.06 0.00 -0.04 0.02 -0.03 0.00 0.02 9 6 0.00 -0.07 -0.04 0.01 0.14 -0.14 0.05 0.09 0.03 10 6 -0.08 -0.08 0.05 0.10 -0.13 0.11 -0.08 -0.01 -0.01 11 6 -0.09 0.03 0.04 0.04 -0.04 -0.03 -0.09 -0.01 0.00 12 6 0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 0.01 -0.01 13 6 0.08 0.08 -0.16 0.01 0.04 -0.04 -0.01 0.01 -0.01 14 6 0.07 0.05 -0.07 0.01 0.01 -0.01 -0.03 -0.05 -0.02 15 6 -0.03 0.05 0.11 0.06 -0.04 0.06 -0.02 -0.01 -0.01 16 6 -0.09 0.05 0.28 -0.02 0.02 0.08 0.00 -0.01 -0.02 17 6 0.00 -0.02 -0.07 0.01 0.02 0.04 0.02 0.04 0.18 18 6 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.14 -0.10 -0.02 19 8 -0.11 0.01 -0.10 0.06 -0.09 -0.08 -0.03 -0.01 0.04 20 16 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 22 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 23 16 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 24 1 -0.01 -0.05 0.00 0.01 0.01 -0.04 -0.10 -0.20 -0.27 25 1 -0.04 0.03 0.12 0.03 -0.02 -0.07 -0.13 -0.01 0.26 26 1 0.03 0.02 0.03 0.01 -0.02 -0.08 -0.06 -0.05 0.00 27 1 0.03 0.03 0.05 0.01 0.02 0.02 -0.11 -0.01 -0.17 28 1 0.06 0.03 0.06 -0.14 -0.12 0.01 0.15 -0.01 -0.04 29 1 0.11 0.04 -0.10 0.03 -0.21 0.18 0.02 0.03 0.00 30 1 0.08 -0.17 -0.15 -0.29 0.36 0.36 0.03 0.02 0.00 31 1 0.11 0.14 -0.03 -0.04 0.06 0.01 -0.03 -0.18 0.05 32 1 -0.08 -0.13 0.02 -0.09 -0.18 -0.22 -0.02 0.01 0.03 33 1 -0.01 -0.18 -0.06 -0.07 0.22 0.01 -0.06 -0.01 0.02 34 1 -0.11 -0.18 0.04 0.16 -0.14 0.10 -0.09 0.00 -0.01 35 1 0.01 0.07 -0.04 -0.01 0.03 -0.04 0.07 0.01 -0.11 36 1 0.04 -0.08 0.07 -0.01 0.01 -0.06 0.05 0.04 0.11 37 1 0.09 0.07 -0.17 -0.01 0.03 -0.03 0.07 0.09 -0.04 38 1 0.10 0.07 -0.15 0.00 0.05 -0.07 0.02 -0.03 0.11 39 1 0.14 0.03 -0.13 -0.02 0.20 -0.04 -0.01 -0.06 -0.02 40 1 0.09 0.06 -0.03 -0.12 -0.09 -0.08 -0.02 -0.04 0.02 41 1 -0.11 0.04 0.36 -0.03 0.02 0.00 0.00 -0.01 -0.01 42 1 -0.08 0.01 0.23 -0.05 0.04 0.07 0.01 -0.01 -0.01 43 1 -0.08 0.00 0.27 -0.06 0.06 0.13 0.01 0.00 -0.03 44 1 0.00 -0.03 -0.08 -0.01 0.05 0.02 0.02 0.10 0.04 45 1 0.01 0.00 -0.09 -0.01 0.02 -0.01 0.03 0.10 0.10 46 1 -0.02 -0.01 -0.06 0.02 0.06 0.10 0.04 0.17 0.35 47 1 -0.09 -0.02 0.03 0.01 0.04 -0.03 -0.12 0.02 -0.08 48 1 -0.02 0.02 0.04 -0.08 -0.03 -0.04 -0.34 -0.16 -0.10 49 1 0.03 0.05 0.04 0.01 0.03 -0.03 -0.07 0.01 -0.06 50 1 0.01 0.02 0.01 -0.02 0.00 0.00 0.03 0.00 0.01 51 1 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 52 1 0.00 0.00 0.03 0.01 -0.01 -0.02 0.02 0.01 -0.01 53 1 0.06 0.01 0.01 -0.03 0.00 0.00 0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 673.2866 679.1750 695.2295 Red. masses -- 5.1236 4.1065 3.4367 Frc consts -- 1.3684 1.1161 0.9787 IR Inten -- 2.4145 6.8884 1.3800 Dip. str. -- 14.3066 40.4615 7.9190 Rot. str. -- -10.3230 12.8148 11.6677 E-M angle -- 140.2444 30.2824 57.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.06 0.02 0.16 -0.13 0.00 0.00 -0.01 2 6 -0.04 0.04 -0.01 0.08 -0.07 -0.02 0.00 -0.01 0.00 3 6 -0.04 0.04 -0.08 0.08 -0.09 0.14 0.00 0.00 0.01 4 6 0.05 -0.01 -0.06 -0.06 0.01 0.12 -0.01 0.00 0.01 5 6 0.02 -0.04 0.02 -0.04 0.07 -0.02 0.00 0.01 0.00 6 6 0.03 0.00 -0.02 -0.03 -0.01 0.04 -0.01 0.00 0.00 7 6 0.02 0.03 0.08 -0.05 -0.04 -0.12 0.00 0.00 0.00 8 6 -0.01 -0.03 -0.01 -0.02 0.03 0.03 0.01 0.01 0.01 9 6 0.00 0.03 0.01 0.01 -0.05 -0.01 0.00 0.00 0.00 10 6 0.02 0.00 -0.06 -0.04 0.00 0.09 0.00 0.00 0.01 11 6 0.08 0.06 0.05 -0.15 -0.09 -0.07 -0.01 0.01 0.00 12 6 0.02 0.02 0.05 -0.03 -0.03 -0.10 -0.01 -0.01 -0.03 13 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.00 0.00 0.00 14 6 -0.02 -0.02 -0.02 0.02 0.06 0.04 0.01 0.00 0.01 15 6 -0.04 0.00 0.00 0.05 0.01 0.00 0.01 0.00 0.00 16 6 -0.02 0.01 0.03 0.03 -0.01 -0.05 0.00 0.00 -0.01 17 6 0.01 0.00 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 18 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 20 16 0.16 0.00 0.06 0.08 0.02 0.03 0.07 -0.01 0.03 21 6 -0.37 0.09 -0.11 -0.13 0.04 -0.03 -0.13 -0.02 -0.11 22 6 -0.21 0.00 0.02 -0.11 -0.01 0.02 0.27 -0.09 -0.16 23 16 0.07 -0.06 -0.05 0.08 -0.01 0.02 -0.12 0.06 0.07 24 1 -0.03 0.08 0.01 0.04 -0.20 -0.09 0.00 0.00 0.00 25 1 -0.01 0.04 -0.08 -0.01 -0.08 0.19 0.00 -0.01 0.00 26 1 -0.06 0.06 -0.05 0.10 -0.12 0.12 0.01 0.00 0.00 27 1 -0.03 0.02 -0.09 0.03 -0.04 0.16 0.01 0.00 0.02 28 1 0.06 0.00 0.00 -0.08 -0.01 -0.01 -0.01 0.00 0.00 29 1 -0.01 -0.07 0.00 0.04 0.16 -0.02 0.00 0.01 0.00 30 1 0.02 0.04 0.03 -0.03 -0.11 -0.09 0.00 0.00 0.00 31 1 0.04 0.08 0.07 -0.13 -0.15 -0.11 -0.01 0.00 -0.01 32 1 0.01 -0.03 -0.04 -0.03 0.02 0.02 0.01 0.01 0.00 33 1 -0.12 -0.07 -0.01 0.13 0.12 0.02 0.02 0.03 0.01 34 1 -0.02 -0.01 -0.06 0.03 0.02 0.08 0.00 0.00 0.01 35 1 -0.10 0.01 0.21 0.21 -0.04 -0.40 0.02 -0.02 -0.05 36 1 -0.07 -0.05 -0.10 0.15 0.12 0.19 0.02 0.02 0.02 37 1 0.03 -0.03 -0.05 -0.02 0.12 0.06 0.00 0.04 0.01 38 1 -0.01 0.04 0.01 0.05 -0.10 0.04 0.01 -0.02 0.01 39 1 0.02 -0.11 -0.03 -0.02 0.16 0.04 0.00 0.02 0.01 40 1 0.04 0.03 0.04 -0.06 -0.01 -0.04 -0.01 -0.01 0.01 41 1 -0.01 0.01 0.04 0.01 -0.02 -0.04 0.00 0.00 -0.02 42 1 -0.01 0.02 0.05 0.03 -0.03 -0.08 0.00 0.00 -0.01 43 1 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 44 1 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 45 1 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 46 1 0.01 0.02 0.05 -0.01 -0.01 -0.05 0.00 0.00 -0.01 47 1 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 48 1 -0.05 -0.03 -0.01 0.06 0.03 0.02 0.01 0.00 0.00 49 1 0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 50 1 -0.24 0.11 -0.11 -0.05 -0.01 -0.06 -0.27 0.28 0.03 51 1 -0.27 0.17 -0.07 -0.12 0.11 -0.08 -0.20 -0.45 0.14 52 1 -0.29 -0.36 0.25 -0.10 -0.13 0.05 0.19 -0.41 0.06 53 1 0.11 0.12 0.13 -0.03 0.01 0.05 0.43 0.10 -0.05 43 44 45 A A A Frequencies -- 697.8310 739.9398 765.4659 Red. masses -- 2.9982 3.1207 2.1663 Frc consts -- 0.8602 1.0067 0.7478 IR Inten -- 7.0469 2.8348 18.4037 Dip. str. -- 40.2860 15.2838 95.9149 Rot. str. -- 8.0026 -20.1496 80.2548 E-M angle -- 80.2905 142.5701 52.3866 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 -0.12 -0.09 0.11 0.01 -0.03 0.05 0.00 2 6 0.07 -0.07 -0.09 -0.03 0.08 0.14 -0.01 0.02 0.01 3 6 0.06 -0.07 0.09 -0.01 -0.04 -0.03 0.01 -0.01 0.01 4 6 -0.01 0.01 0.09 0.02 -0.12 0.01 0.06 -0.06 0.02 5 6 -0.02 0.03 0.00 0.03 -0.06 0.02 -0.02 0.03 0.00 6 6 -0.01 0.02 0.03 0.02 -0.01 0.00 0.02 -0.07 -0.01 7 6 -0.09 -0.04 0.00 -0.08 0.00 -0.12 -0.03 0.01 -0.03 8 6 -0.07 0.00 0.00 -0.05 0.05 -0.02 0.01 -0.04 0.01 9 6 -0.02 -0.04 -0.01 0.09 0.15 -0.03 0.01 0.10 0.00 10 6 0.05 0.03 -0.08 -0.02 0.05 0.01 0.11 -0.07 0.04 11 6 0.20 0.08 0.04 0.02 0.10 0.03 0.11 -0.10 0.00 12 6 0.06 0.02 0.08 0.01 0.03 0.00 -0.01 -0.01 0.02 13 6 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.08 0.01 -0.01 14 6 -0.01 -0.02 -0.01 -0.02 -0.12 0.00 -0.08 0.02 -0.05 15 6 -0.03 -0.01 0.00 0.09 -0.05 0.04 -0.05 0.09 -0.04 16 6 -0.02 0.02 0.05 0.02 0.00 0.00 -0.01 0.02 0.00 17 6 0.00 0.01 0.03 -0.01 -0.04 -0.08 -0.01 0.00 -0.02 18 6 -0.02 0.00 -0.01 0.09 0.04 0.02 0.01 0.02 0.00 19 8 0.03 0.00 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.03 20 16 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 0.01 0.00 24 1 0.00 -0.21 -0.20 0.03 0.10 0.25 0.00 0.02 0.04 25 1 -0.06 -0.06 0.13 0.11 -0.02 0.19 0.01 0.01 0.02 26 1 0.05 -0.10 0.14 0.03 0.00 -0.19 0.00 0.02 0.02 27 1 -0.04 -0.02 0.07 0.14 -0.03 0.07 0.01 0.01 0.03 28 1 -0.03 -0.01 -0.02 0.04 -0.11 0.12 0.10 0.00 0.00 29 1 0.07 0.10 0.00 -0.03 -0.03 0.00 -0.01 0.00 -0.04 30 1 -0.03 -0.04 -0.03 -0.17 -0.03 0.02 -0.09 -0.14 -0.06 31 1 -0.20 -0.16 0.02 -0.06 -0.34 -0.08 -0.04 -0.06 -0.02 32 1 -0.07 0.00 0.00 -0.12 0.13 0.29 -0.09 -0.15 -0.11 33 1 -0.15 -0.06 0.01 0.19 -0.20 -0.02 0.01 0.12 0.00 34 1 0.03 0.01 -0.08 -0.03 -0.02 0.00 0.09 0.02 0.06 35 1 -0.26 0.05 0.45 -0.05 0.01 0.08 0.11 -0.10 -0.04 36 1 -0.18 -0.14 -0.32 -0.03 0.00 -0.07 0.03 0.17 0.05 37 1 -0.07 -0.20 0.01 0.01 0.02 0.00 0.27 0.21 -0.20 38 1 -0.08 0.14 -0.13 -0.04 0.02 0.08 0.06 -0.15 0.35 39 1 0.00 -0.08 0.00 -0.06 0.10 -0.03 0.14 -0.37 -0.11 40 1 0.05 0.01 0.00 -0.16 -0.23 -0.08 0.19 0.25 0.26 41 1 0.00 0.03 0.04 -0.01 -0.02 -0.12 -0.01 0.02 0.17 42 1 -0.02 0.04 0.09 -0.03 0.00 -0.04 0.03 -0.05 -0.07 43 1 0.00 0.02 0.03 -0.04 0.05 0.08 0.03 -0.08 -0.04 44 1 0.00 0.02 0.02 -0.03 0.00 -0.11 0.02 -0.03 -0.02 45 1 0.00 0.02 0.02 -0.04 -0.04 -0.17 0.01 -0.01 0.04 46 1 -0.01 0.02 0.04 -0.01 0.01 -0.02 0.01 -0.04 -0.08 47 1 -0.01 -0.02 0.00 0.05 0.08 0.01 0.03 -0.01 0.01 48 1 0.02 0.00 0.00 0.00 0.04 0.01 0.07 0.02 0.01 49 1 -0.05 -0.04 -0.01 0.16 0.14 0.02 -0.02 -0.03 0.00 50 1 -0.03 0.03 0.01 0.00 0.02 0.01 -0.02 -0.01 -0.01 51 1 0.03 -0.01 0.04 0.02 0.00 0.01 -0.01 0.00 0.00 52 1 -0.01 0.01 0.02 -0.03 0.01 0.04 0.04 -0.01 -0.05 53 1 0.01 0.02 0.00 0.03 0.01 0.01 -0.05 0.00 -0.01 46 47 48 A A A Frequencies -- 780.6877 793.0443 806.4280 Red. masses -- 2.8854 2.0284 2.0125 Frc consts -- 1.0361 0.7516 0.7711 IR Inten -- 21.7816 14.3612 3.6296 Dip. str. -- 111.3063 72.2440 17.9556 Rot. str. -- -49.7531 31.4830 8.4265 E-M angle -- 112.6331 70.6035 65.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.01 0.00 0.01 -0.03 -0.03 0.00 2 6 0.01 -0.07 -0.11 -0.01 0.05 0.00 0.03 0.05 0.03 3 6 -0.03 0.00 0.03 0.04 0.04 0.05 0.06 0.04 0.02 4 6 -0.07 -0.04 0.05 0.11 -0.07 -0.02 0.03 0.03 -0.05 5 6 -0.07 0.12 -0.04 -0.04 0.06 -0.02 0.03 -0.05 0.01 6 6 0.02 -0.06 0.01 -0.04 -0.11 -0.03 -0.08 0.00 -0.01 7 6 0.03 -0.01 0.10 0.01 0.02 -0.02 -0.03 0.02 -0.02 8 6 0.02 -0.06 -0.02 0.03 -0.03 0.02 -0.05 -0.05 -0.02 9 6 0.09 0.11 -0.02 -0.03 0.11 -0.01 -0.03 -0.07 -0.01 10 6 -0.01 0.03 -0.03 -0.03 -0.04 0.08 0.04 0.00 0.02 11 6 -0.04 0.21 0.06 -0.01 0.03 -0.01 0.02 0.17 0.05 12 6 -0.03 0.01 -0.01 0.03 0.01 -0.06 -0.02 -0.03 -0.04 13 6 -0.05 -0.06 0.01 0.06 0.00 0.02 -0.04 -0.05 0.00 14 6 0.00 -0.06 0.01 0.02 -0.02 0.03 0.02 0.06 0.03 15 6 0.08 0.01 0.03 -0.08 -0.01 -0.01 0.04 0.02 0.02 16 6 0.02 -0.01 -0.01 0.00 -0.02 -0.04 0.02 0.00 -0.03 17 6 -0.01 0.03 0.00 -0.01 0.02 0.00 0.01 -0.01 0.02 18 6 -0.03 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 19 8 -0.04 -0.02 0.00 0.00 -0.02 0.04 0.02 0.01 -0.02 20 16 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 21 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 23 16 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 -0.02 0.07 -0.17 -0.03 -0.12 -0.04 0.00 -0.28 -0.01 25 1 0.05 -0.07 -0.18 -0.18 0.14 0.03 -0.27 0.19 0.13 26 1 0.01 0.11 -0.16 -0.02 -0.04 0.29 0.01 -0.21 0.37 27 1 0.10 0.10 0.21 -0.19 0.07 -0.07 -0.30 0.02 -0.23 28 1 -0.01 0.05 0.01 0.15 -0.01 -0.09 -0.02 -0.06 -0.10 29 1 -0.01 0.05 -0.03 -0.09 -0.10 -0.04 -0.09 -0.06 0.01 30 1 -0.08 -0.13 -0.06 -0.20 -0.14 -0.03 -0.02 0.06 0.04 31 1 0.06 0.28 0.06 0.03 0.06 -0.02 -0.04 -0.05 -0.01 32 1 0.14 -0.04 -0.13 -0.01 -0.09 -0.11 -0.11 -0.07 0.02 33 1 -0.15 -0.01 -0.01 0.05 0.15 0.01 -0.02 -0.07 -0.02 34 1 -0.04 -0.03 -0.03 0.00 0.03 0.08 0.03 -0.06 0.02 35 1 0.13 -0.15 -0.06 -0.13 0.12 0.04 0.16 -0.21 -0.09 36 1 0.06 0.12 0.13 -0.04 -0.14 -0.17 0.07 0.13 0.10 37 1 0.12 0.17 -0.05 -0.22 -0.17 0.17 0.11 0.17 -0.05 38 1 0.06 -0.20 0.24 -0.09 0.18 -0.25 0.10 -0.23 0.16 39 1 0.01 0.09 -0.05 -0.15 0.18 0.11 0.07 0.04 -0.01 40 1 -0.08 -0.12 -0.04 -0.07 -0.12 -0.21 0.03 0.07 0.05 41 1 -0.04 -0.03 -0.07 0.04 0.00 0.03 0.00 -0.01 -0.05 42 1 -0.01 -0.03 -0.09 0.05 0.00 0.04 0.00 -0.02 -0.08 43 1 -0.05 0.03 0.09 0.07 -0.05 -0.14 -0.02 0.00 0.04 44 1 0.05 -0.07 0.06 0.04 -0.05 0.04 -0.02 0.04 0.02 45 1 0.04 0.01 0.20 0.02 0.00 0.15 -0.02 0.00 -0.07 46 1 0.02 -0.10 -0.18 0.03 -0.07 -0.13 -0.01 0.05 0.10 47 1 0.04 -0.05 0.01 0.02 -0.05 0.01 -0.02 0.02 -0.01 48 1 0.14 0.04 0.02 0.12 0.02 0.00 -0.06 -0.02 -0.02 49 1 -0.13 -0.13 -0.01 -0.09 -0.10 0.00 0.06 0.05 0.00 50 1 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.04 0.02 51 1 0.05 -0.01 0.04 0.00 0.00 0.00 0.05 -0.02 0.04 52 1 -0.08 0.04 0.07 0.00 0.00 0.00 -0.06 0.03 0.06 53 1 0.07 0.03 0.01 0.00 0.00 0.00 0.05 0.03 0.01 49 50 51 A A A Frequencies -- 808.4474 863.3271 869.4027 Red. masses -- 2.3930 2.4148 1.6301 Frc consts -- 0.9215 1.0604 0.7259 IR Inten -- 4.7647 2.4162 4.8362 Dip. str. -- 23.5119 11.1649 22.1917 Rot. str. -- -18.5846 14.9297 -10.6067 E-M angle -- 136.0993 57.9275 98.4986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.01 -0.01 0.05 0.03 0.00 -0.01 -0.01 2 6 -0.03 -0.03 0.03 -0.07 0.01 -0.05 0.00 0.00 0.01 3 6 -0.04 -0.04 -0.05 0.00 -0.03 -0.03 0.00 0.00 0.02 4 6 -0.01 0.02 0.03 0.15 -0.10 0.04 -0.02 0.02 -0.01 5 6 0.03 -0.05 0.02 -0.04 0.04 0.00 0.01 -0.01 0.00 6 6 0.07 0.04 0.02 -0.07 0.05 0.05 0.01 -0.01 -0.02 7 6 -0.02 0.01 -0.02 0.01 0.01 0.03 0.00 0.00 -0.01 8 6 -0.01 -0.10 0.01 0.02 0.05 -0.01 0.00 0.01 0.01 9 6 -0.03 -0.04 0.02 -0.05 -0.05 -0.02 0.00 0.01 0.00 10 6 0.01 -0.03 0.11 0.03 0.00 -0.06 0.01 -0.02 -0.01 11 6 0.04 0.15 0.02 -0.02 0.01 0.03 -0.01 -0.03 -0.03 12 6 0.03 -0.03 -0.10 -0.01 -0.08 0.01 -0.01 0.02 0.02 13 6 0.02 -0.04 0.02 0.02 0.04 -0.07 0.00 -0.01 0.02 14 6 0.01 0.09 0.05 0.01 0.12 0.05 0.00 -0.03 -0.02 15 6 -0.11 0.04 -0.03 -0.03 -0.12 0.02 0.00 0.03 -0.01 16 6 -0.01 -0.01 -0.07 -0.02 -0.04 0.02 0.00 0.01 0.00 17 6 0.00 -0.02 -0.02 -0.02 0.01 -0.03 0.00 0.00 0.00 18 6 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.02 0.03 0.00 -0.02 0.00 0.00 0.01 20 16 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 21 6 0.00 -0.01 0.00 0.03 -0.02 -0.01 0.12 -0.06 -0.07 22 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.14 -0.01 -0.07 23 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.02 24 1 0.03 0.25 0.13 -0.04 0.20 0.00 0.00 0.00 0.01 25 1 0.27 -0.17 -0.06 0.13 -0.09 -0.09 0.00 0.00 0.01 26 1 -0.01 0.14 -0.28 -0.08 0.17 0.02 0.01 -0.01 -0.01 27 1 0.25 -0.10 0.08 0.06 -0.04 -0.01 0.02 -0.01 0.02 28 1 0.01 0.03 0.11 0.10 -0.16 0.01 -0.01 0.03 -0.01 29 1 0.12 0.09 0.01 -0.08 0.09 0.04 0.02 -0.04 -0.01 30 1 0.13 0.02 -0.02 -0.21 -0.03 -0.01 0.04 0.02 0.01 31 1 -0.03 0.10 -0.03 0.03 -0.30 0.07 -0.02 -0.01 -0.01 32 1 -0.07 -0.22 -0.23 0.01 0.08 0.10 -0.01 -0.01 -0.02 33 1 -0.05 0.19 0.00 0.03 -0.08 0.00 0.00 0.04 0.01 34 1 0.03 0.03 0.11 0.02 -0.04 -0.06 0.04 0.01 -0.01 35 1 0.02 -0.08 -0.03 0.10 -0.16 -0.06 -0.04 0.07 0.01 36 1 0.03 -0.04 -0.12 0.07 -0.07 0.15 -0.02 0.02 -0.01 37 1 -0.10 -0.03 0.11 0.05 0.09 -0.08 -0.02 -0.06 0.02 38 1 0.01 -0.03 -0.11 0.12 -0.10 -0.11 -0.03 0.03 0.00 39 1 -0.07 0.07 0.13 0.05 0.03 0.05 -0.01 -0.03 -0.02 40 1 0.07 0.11 -0.08 -0.02 0.12 0.17 0.03 -0.01 -0.05 41 1 0.06 0.02 0.12 0.10 0.03 -0.23 -0.02 0.00 0.06 42 1 0.09 -0.02 0.05 -0.06 0.18 0.28 0.01 -0.03 -0.05 43 1 0.12 -0.09 -0.25 0.03 0.09 -0.06 -0.01 -0.02 0.02 44 1 -0.02 0.03 -0.06 0.04 -0.07 -0.06 -0.01 0.01 0.01 45 1 -0.01 0.00 -0.12 0.02 0.00 0.14 -0.01 0.00 -0.03 46 1 -0.02 0.05 0.08 0.04 -0.07 -0.14 -0.01 0.01 0.02 47 1 -0.03 0.03 0.00 0.04 -0.04 0.02 -0.01 0.00 0.00 48 1 -0.10 -0.02 0.01 0.14 0.04 0.02 -0.02 -0.01 0.00 49 1 0.07 0.08 0.01 -0.08 -0.09 0.02 0.01 0.01 0.00 50 1 0.00 0.03 0.01 -0.04 0.08 0.04 -0.20 0.32 0.13 51 1 0.04 -0.01 0.03 0.08 -0.08 0.08 0.32 -0.30 0.33 52 1 -0.03 0.02 0.03 -0.12 -0.02 0.10 -0.40 -0.15 0.34 53 1 0.02 0.03 0.01 0.10 0.05 0.03 0.30 0.21 0.10 52 53 54 A A A Frequencies -- 877.0651 883.5129 902.9191 Red. masses -- 2.1931 3.0559 2.3966 Frc consts -- 0.9939 1.4055 1.1512 IR Inten -- 3.7715 11.6286 0.5903 Dip. str. -- 17.1548 52.5076 2.6079 Rot. str. -- -31.1269 -2.8252 -0.3826 E-M angle -- 149.8746 92.9585 92.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.04 -0.04 0.04 0.05 0.01 0.06 0.03 2 6 -0.09 0.01 0.02 -0.03 -0.01 -0.03 -0.03 -0.02 0.01 3 6 0.03 -0.03 0.16 0.01 -0.01 -0.12 0.00 0.03 -0.07 4 6 0.11 0.01 -0.07 0.09 -0.04 0.06 0.07 -0.02 0.03 5 6 0.06 0.01 -0.01 -0.03 0.00 0.01 0.05 0.03 -0.01 6 6 -0.06 -0.02 -0.11 -0.06 0.06 0.12 -0.08 0.02 0.08 7 6 -0.01 -0.02 0.00 0.00 0.02 0.01 0.00 -0.07 0.01 8 6 -0.02 0.00 0.01 0.02 -0.05 -0.01 -0.03 -0.02 -0.03 9 6 -0.07 -0.04 0.01 -0.04 -0.09 -0.02 0.00 -0.06 -0.02 10 6 0.02 0.01 -0.01 0.08 -0.01 -0.01 -0.10 0.06 0.07 11 6 -0.02 0.02 -0.02 -0.09 0.05 -0.09 0.10 -0.09 0.07 12 6 -0.02 0.04 0.03 -0.07 0.12 0.09 0.06 -0.03 -0.09 13 6 -0.01 -0.03 0.03 0.00 -0.10 0.10 -0.04 0.05 -0.01 14 6 0.02 -0.03 -0.03 0.06 -0.09 -0.10 -0.03 -0.05 0.03 15 6 0.04 0.02 0.02 0.02 0.09 -0.03 0.08 0.06 0.00 16 6 0.02 0.01 0.00 0.00 0.05 0.03 0.04 0.02 -0.01 17 6 0.03 0.01 0.01 -0.02 0.00 -0.03 0.02 0.02 0.00 18 6 -0.07 -0.05 -0.01 0.02 0.02 0.01 -0.05 -0.04 -0.01 19 8 0.00 0.01 0.01 0.04 0.00 -0.05 0.02 0.00 -0.04 20 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 21 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 22 6 0.02 0.00 0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 1 -0.09 0.42 0.03 0.03 0.03 0.08 0.03 0.09 0.10 25 1 0.20 -0.10 -0.15 0.07 -0.06 -0.05 0.09 -0.06 -0.06 26 1 -0.01 0.29 0.04 -0.08 0.03 0.08 -0.07 0.07 0.09 27 1 0.29 -0.14 0.22 -0.09 -0.04 -0.21 -0.05 -0.03 -0.15 28 1 0.09 -0.01 -0.17 0.03 -0.13 0.07 0.02 -0.11 0.07 29 1 -0.09 -0.35 0.01 -0.03 0.31 0.03 -0.11 0.19 0.02 30 1 -0.03 0.20 0.16 -0.11 -0.14 -0.12 -0.10 -0.12 -0.09 31 1 -0.07 0.05 -0.02 0.04 -0.16 0.04 0.11 0.51 -0.06 32 1 0.00 -0.01 -0.03 -0.03 -0.11 -0.10 0.11 0.08 0.03 33 1 -0.08 0.01 0.01 0.00 0.06 -0.01 0.00 -0.09 -0.03 34 1 0.06 -0.01 -0.03 0.18 0.02 -0.02 -0.23 0.00 0.09 35 1 0.01 0.03 0.00 -0.03 0.19 -0.03 -0.04 -0.02 0.02 36 1 -0.01 0.08 0.06 -0.04 0.20 0.14 -0.02 -0.05 -0.23 37 1 0.01 -0.03 0.02 -0.06 -0.21 0.13 -0.02 0.16 0.00 38 1 0.00 -0.04 0.03 -0.06 -0.02 0.00 -0.06 0.10 0.12 39 1 0.03 0.02 -0.04 0.00 -0.02 -0.07 -0.02 0.02 0.00 40 1 0.02 -0.04 -0.07 0.14 -0.06 -0.30 -0.12 -0.10 0.09 41 1 -0.04 -0.02 -0.03 -0.10 0.00 0.25 -0.09 -0.04 0.09 42 1 -0.02 -0.04 -0.14 0.04 -0.14 -0.19 0.02 -0.12 -0.25 43 1 -0.07 0.01 0.14 -0.04 -0.06 0.10 -0.06 -0.03 0.15 44 1 -0.03 0.05 0.14 0.03 -0.04 -0.09 -0.01 0.01 0.16 45 1 -0.03 -0.03 -0.10 0.02 0.01 0.07 -0.02 -0.04 -0.02 46 1 -0.03 0.01 0.02 0.03 -0.03 -0.06 -0.03 -0.05 -0.09 47 1 -0.13 -0.07 0.00 0.05 0.00 0.01 -0.10 -0.04 0.00 48 1 -0.07 -0.03 0.01 0.07 0.02 0.01 -0.06 -0.02 0.01 49 1 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.00 0.01 50 1 0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.05 0.04 0.01 51 1 -0.04 0.03 -0.04 -0.03 0.03 -0.04 0.05 -0.05 0.05 52 1 0.04 0.01 -0.04 0.05 0.00 -0.04 -0.03 -0.03 0.02 53 1 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 0.04 0.02 55 56 57 A A A Frequencies -- 910.7745 929.6249 945.5953 Red. masses -- 1.6161 2.0818 2.3925 Frc consts -- 0.7898 1.0600 1.2604 IR Inten -- 22.7964 2.3081 7.2015 Dip. str. -- 99.8532 9.9050 30.3828 Rot. str. -- 6.5040 1.5453 19.4446 E-M angle -- 73.3334 84.8751 36.1973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.03 0.00 -0.05 -0.02 0.02 -0.09 -0.02 2 6 -0.01 0.03 0.05 0.09 -0.05 0.08 -0.08 0.17 0.02 3 6 0.02 0.01 -0.02 -0.08 0.06 -0.08 0.05 -0.12 0.05 4 6 -0.01 -0.01 0.00 0.03 0.00 0.07 -0.06 -0.08 -0.04 5 6 0.02 -0.01 0.00 0.10 0.08 -0.06 0.06 0.05 -0.02 6 6 0.00 -0.02 0.03 0.00 -0.01 -0.03 0.02 0.06 0.10 7 6 -0.05 -0.10 -0.02 -0.01 0.00 -0.04 0.02 0.04 -0.01 8 6 0.04 -0.01 0.04 -0.03 0.03 0.00 -0.02 -0.01 0.01 9 6 0.03 0.04 0.00 -0.04 0.01 0.00 0.10 -0.03 0.01 10 6 0.03 0.03 -0.06 0.03 -0.02 0.00 -0.01 -0.01 0.00 11 6 -0.05 0.02 -0.05 0.00 0.03 -0.02 -0.02 0.02 0.00 12 6 -0.02 0.00 0.07 -0.02 0.02 0.02 0.02 -0.01 -0.01 13 6 0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 14 6 0.00 0.03 -0.01 0.02 0.02 -0.01 -0.02 0.01 0.00 15 6 -0.02 -0.06 0.00 -0.02 -0.02 0.01 -0.01 0.01 -0.02 16 6 -0.02 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.02 0.01 17 6 0.02 -0.01 0.00 0.07 0.06 0.01 0.05 0.06 -0.01 18 6 0.00 -0.02 0.00 -0.11 -0.04 -0.03 -0.06 -0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 20 16 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 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.02 0.15 0.11 -0.18 0.10 -0.17 0.13 -0.12 25 1 -0.03 0.06 -0.01 0.07 -0.08 0.23 -0.17 0.22 0.02 26 1 0.02 -0.09 0.07 -0.04 0.02 -0.15 0.11 -0.18 -0.09 27 1 -0.07 -0.01 -0.09 -0.01 0.08 -0.02 0.11 -0.13 0.09 28 1 -0.01 -0.01 -0.02 0.05 -0.02 0.44 -0.13 -0.18 -0.20 29 1 -0.04 0.08 -0.01 0.06 -0.09 0.00 -0.10 0.25 0.03 30 1 -0.05 -0.09 -0.05 -0.08 0.02 0.03 0.12 -0.08 -0.10 31 1 -0.10 0.73 -0.13 -0.05 -0.13 -0.02 -0.05 -0.16 0.01 32 1 0.17 -0.02 -0.20 -0.11 0.01 0.08 -0.05 -0.04 -0.01 33 1 -0.05 0.17 0.03 0.04 -0.03 0.00 -0.07 0.02 0.01 34 1 0.14 0.11 -0.07 0.07 -0.04 -0.01 0.00 0.02 0.00 35 1 0.01 0.00 0.03 0.02 -0.01 0.00 -0.03 0.02 0.03 36 1 0.00 0.00 0.11 0.00 0.05 0.05 0.00 -0.06 -0.04 37 1 0.05 -0.08 -0.05 0.02 -0.03 -0.01 -0.01 -0.04 0.01 38 1 0.04 -0.05 -0.04 0.03 -0.06 -0.02 -0.03 0.04 0.00 39 1 0.04 -0.03 -0.02 0.02 0.01 -0.01 -0.02 -0.07 0.02 40 1 0.03 0.05 0.04 0.04 0.03 -0.03 0.02 0.05 0.04 41 1 0.06 0.01 -0.14 0.02 0.00 -0.06 0.01 0.03 0.13 42 1 -0.04 0.12 0.21 -0.02 0.03 0.03 0.04 -0.02 0.04 43 1 0.02 0.05 -0.04 0.00 0.02 -0.01 0.06 -0.05 -0.10 44 1 -0.02 0.03 0.06 -0.07 0.07 0.50 -0.04 0.03 0.43 45 1 -0.01 -0.01 -0.09 -0.10 -0.14 -0.12 -0.09 -0.14 -0.07 46 1 -0.03 0.01 0.02 -0.12 -0.11 -0.19 -0.11 -0.14 -0.26 47 1 -0.04 0.03 -0.02 -0.09 -0.13 0.00 0.02 0.01 -0.03 48 1 -0.11 -0.04 -0.01 0.07 -0.01 0.01 -0.09 -0.08 -0.06 49 1 0.06 0.07 -0.01 -0.20 -0.17 0.00 -0.10 -0.07 -0.06 50 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 51 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 52 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 53 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 58 59 60 A A A Frequencies -- 958.4406 962.1972 971.2830 Red. masses -- 2.0559 2.0757 1.5886 Frc consts -- 1.1127 1.1322 0.8830 IR Inten -- 16.2033 2.2761 0.9558 Dip. str. -- 67.4445 9.4369 3.9256 Rot. str. -- -54.3553 -9.1254 4.0493 E-M angle -- 165.3314 111.3789 81.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 -0.01 -0.04 -0.02 0.04 0.03 2 6 -0.01 0.01 0.00 -0.02 -0.07 0.05 0.00 -0.05 -0.05 3 6 0.00 -0.01 0.01 0.01 0.05 0.01 0.02 0.02 0.00 4 6 -0.01 0.01 -0.02 -0.02 0.14 -0.04 -0.01 0.04 -0.01 5 6 0.01 0.00 -0.01 0.03 -0.02 -0.05 0.01 0.01 0.10 6 6 0.00 -0.01 0.03 -0.08 -0.11 0.11 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.01 0.01 0.04 0.00 0.00 0.01 0.02 8 6 -0.01 0.06 0.00 0.02 0.01 0.03 0.03 0.01 -0.01 9 6 0.01 0.01 0.00 0.05 0.07 -0.03 -0.01 0.02 0.00 10 6 -0.08 -0.03 0.02 0.02 -0.04 -0.05 0.01 -0.01 -0.01 11 6 0.14 -0.04 0.03 -0.01 0.01 0.02 0.01 -0.01 0.02 12 6 -0.08 0.11 -0.01 0.00 -0.03 0.00 -0.02 0.00 0.00 13 6 -0.04 -0.05 0.02 0.00 0.03 -0.03 0.00 0.01 -0.01 14 6 0.13 0.01 -0.05 -0.01 -0.03 0.03 0.01 -0.02 0.01 15 6 -0.05 -0.05 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.01 16 6 -0.05 -0.04 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.02 0.00 0.06 0.05 -0.01 -0.11 18 6 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.02 -0.02 0.10 19 8 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.01 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 23 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.06 -0.03 0.02 0.17 0.12 0.04 -0.03 0.02 25 1 0.00 0.01 -0.02 0.18 -0.15 -0.07 0.01 -0.04 -0.12 26 1 0.00 0.01 0.00 -0.07 0.15 0.14 -0.02 0.02 0.11 27 1 0.03 -0.04 0.00 0.06 -0.17 -0.15 -0.09 0.03 -0.06 28 1 -0.01 0.02 -0.07 0.01 0.19 -0.12 0.01 0.09 -0.09 29 1 -0.04 0.08 -0.01 -0.22 0.28 -0.04 0.02 -0.01 -0.02 30 1 0.03 -0.07 -0.05 -0.02 -0.34 -0.20 0.01 -0.03 -0.01 31 1 0.03 0.07 0.00 -0.10 -0.37 0.05 0.03 -0.11 0.04 32 1 0.01 0.12 0.14 -0.03 -0.04 -0.04 0.03 0.01 0.01 33 1 0.05 -0.08 0.00 -0.03 0.06 0.03 0.03 -0.01 -0.01 34 1 -0.20 -0.05 0.05 0.00 0.02 -0.04 -0.02 0.00 -0.01 35 1 0.12 -0.04 -0.11 0.02 -0.05 0.00 0.03 -0.03 -0.04 36 1 -0.03 0.44 0.02 0.02 -0.07 0.05 0.01 0.02 0.05 37 1 0.01 0.13 0.04 -0.02 0.06 0.00 -0.02 0.05 0.02 38 1 0.09 -0.22 0.04 0.01 0.02 -0.02 0.02 -0.01 -0.02 39 1 0.05 0.24 -0.05 -0.05 0.05 0.04 -0.03 0.05 0.02 40 1 0.07 -0.08 -0.33 -0.09 -0.09 0.01 -0.03 -0.05 -0.04 41 1 0.10 0.04 -0.01 0.01 0.03 0.06 0.00 0.01 0.01 42 1 0.01 0.10 0.30 0.01 0.02 0.06 0.00 0.00 0.01 43 1 0.10 -0.01 -0.22 0.04 -0.01 -0.05 0.01 0.00 -0.01 44 1 0.01 0.00 0.00 -0.03 0.07 0.08 -0.07 0.04 0.18 45 1 0.01 0.01 0.03 -0.02 0.00 -0.08 -0.10 -0.15 -0.30 46 1 0.00 0.00 0.01 -0.03 0.07 0.16 -0.12 -0.08 -0.18 47 1 -0.05 -0.02 0.00 -0.19 -0.07 0.01 0.45 0.32 -0.09 48 1 -0.01 0.01 0.01 -0.03 0.04 0.05 -0.34 -0.28 -0.21 49 1 0.04 0.03 0.02 0.11 0.10 0.06 -0.14 -0.07 -0.22 50 1 -0.19 0.06 -0.01 0.09 -0.04 0.00 0.00 -0.01 0.00 51 1 0.13 -0.05 0.12 -0.06 0.03 -0.06 -0.01 0.00 0.00 52 1 0.11 0.00 -0.10 -0.05 0.02 0.05 0.00 0.01 0.00 53 1 -0.17 0.04 0.03 0.08 -0.02 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 978.3059 986.3650 994.6978 Red. masses -- 1.5322 2.1152 2.2704 Frc consts -- 0.8640 1.2125 1.3235 IR Inten -- 8.0353 7.3482 1.5098 Dip. str. -- 32.7670 29.7202 6.0553 Rot. str. -- 16.7672 5.9917 3.9919 E-M angle -- 47.1251 82.2054 30.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.04 0.00 -0.01 -0.01 2 6 0.00 0.02 0.00 0.02 -0.07 -0.02 -0.01 0.02 0.00 3 6 0.00 -0.01 0.00 -0.02 0.07 0.03 0.01 -0.02 -0.01 4 6 0.00 -0.01 0.01 0.00 0.00 -0.05 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.04 0.00 0.03 0.01 -0.01 -0.01 7 6 -0.01 -0.02 0.00 0.03 -0.02 0.00 0.00 0.01 0.00 8 6 0.00 0.03 0.00 -0.06 0.04 -0.04 0.02 -0.02 0.01 9 6 -0.02 -0.01 0.01 0.09 0.00 0.00 -0.03 0.00 0.00 10 6 0.01 -0.02 -0.01 -0.03 -0.02 0.10 -0.01 0.01 -0.02 11 6 0.05 -0.03 0.04 -0.04 0.03 -0.08 0.02 0.00 0.02 12 6 -0.02 0.03 -0.03 0.08 0.05 0.00 -0.01 -0.01 0.00 13 6 -0.01 0.00 0.01 -0.01 -0.09 0.04 -0.01 0.01 -0.02 14 6 0.04 -0.01 -0.02 -0.04 0.08 -0.04 0.01 -0.01 0.02 15 6 -0.01 0.00 -0.01 0.00 -0.02 0.06 0.00 0.00 -0.01 16 6 -0.02 0.00 0.00 0.00 -0.05 -0.03 0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.01 0.01 0.00 19 8 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.01 20 16 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 21 6 -0.02 -0.02 0.12 0.01 0.05 0.03 0.07 0.22 0.02 22 6 -0.02 0.02 -0.12 -0.01 -0.05 -0.03 -0.03 -0.22 -0.02 23 16 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 0.00 24 1 -0.01 -0.01 -0.02 0.02 0.03 -0.02 -0.01 0.00 0.01 25 1 -0.03 0.03 0.02 0.07 -0.09 -0.06 -0.01 0.02 0.01 26 1 0.01 -0.03 -0.03 -0.07 0.15 0.09 0.02 -0.04 -0.02 27 1 0.00 0.01 0.02 -0.06 0.10 0.04 0.02 -0.04 -0.03 28 1 0.00 -0.02 0.02 -0.02 -0.01 -0.13 0.01 0.02 0.04 29 1 0.04 -0.03 0.00 -0.18 0.04 0.01 0.05 0.00 0.00 30 1 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.00 0.00 31 1 0.00 0.11 -0.01 0.18 0.00 0.00 -0.05 -0.03 0.00 32 1 0.01 0.04 0.04 -0.09 0.10 0.20 0.03 -0.04 -0.06 33 1 0.02 -0.03 0.00 0.10 -0.15 -0.03 -0.03 0.06 0.01 34 1 -0.06 -0.03 0.00 0.06 -0.15 0.06 -0.03 0.04 -0.01 35 1 0.02 0.00 -0.05 -0.15 0.18 0.15 0.03 -0.06 0.00 36 1 0.00 0.12 -0.01 -0.06 -0.04 -0.24 0.01 0.02 0.02 37 1 -0.03 0.08 0.05 0.13 -0.22 -0.10 -0.01 0.07 0.00 38 1 0.01 -0.03 0.01 -0.07 0.00 0.11 0.02 -0.03 0.00 39 1 -0.01 0.07 0.00 0.15 -0.19 -0.13 -0.02 0.07 0.02 40 1 0.02 -0.04 -0.12 0.18 0.26 0.09 -0.05 -0.06 -0.01 41 1 0.01 0.01 0.05 0.08 0.00 -0.15 -0.02 0.00 0.00 42 1 0.01 0.01 0.05 -0.01 0.07 0.12 0.00 -0.01 -0.03 43 1 0.02 -0.02 -0.05 0.05 0.01 -0.12 -0.02 0.01 0.04 44 1 0.01 -0.01 -0.02 0.02 -0.04 0.02 -0.01 0.01 -0.01 45 1 0.01 0.01 0.02 0.00 -0.01 0.09 0.00 0.00 -0.04 46 1 0.01 0.00 0.00 0.01 -0.05 -0.10 -0.01 0.02 0.04 47 1 0.00 -0.01 0.00 0.00 0.07 -0.02 0.02 -0.02 0.01 48 1 0.02 0.01 0.01 -0.16 -0.06 -0.02 0.05 0.01 0.00 49 1 -0.01 -0.01 0.00 0.09 0.09 -0.02 -0.04 -0.04 0.00 50 1 0.49 -0.15 0.03 0.11 0.02 0.01 0.10 0.22 0.01 51 1 -0.29 0.16 -0.29 0.01 0.13 -0.04 0.33 0.51 0.08 52 1 -0.30 -0.04 0.29 -0.04 -0.14 0.04 0.08 -0.56 -0.07 53 1 0.46 -0.06 -0.07 0.10 -0.06 -0.02 0.03 -0.25 -0.02 64 65 66 A A A Frequencies -- 999.3718 1011.6189 1022.8235 Red. masses -- 1.9569 2.1164 1.5463 Frc consts -- 1.1515 1.2761 0.9531 IR Inten -- 4.3901 8.9677 17.5068 Dip. str. -- 17.5249 35.3647 68.2833 Rot. str. -- -3.6335 21.3325 -28.9614 E-M angle -- 101.1825 54.1041 119.3298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.02 -0.01 0.01 0.01 -0.01 -0.02 2 6 0.01 -0.02 -0.03 -0.06 0.08 -0.03 0.05 0.00 0.02 3 6 -0.01 0.02 0.03 0.06 -0.10 -0.06 -0.06 0.02 0.02 4 6 -0.01 -0.03 -0.03 -0.01 0.10 0.08 0.05 -0.01 -0.04 5 6 0.01 0.00 -0.02 0.01 0.01 0.01 -0.03 0.00 0.02 6 6 0.01 0.01 0.00 0.00 -0.07 0.01 -0.06 0.02 0.01 7 6 -0.03 -0.08 0.04 0.01 -0.04 0.04 -0.01 -0.01 0.00 8 6 -0.05 0.09 -0.07 -0.01 0.09 -0.03 0.01 -0.01 -0.01 9 6 0.03 0.00 0.01 -0.08 0.05 -0.03 0.10 -0.03 0.02 10 6 0.15 -0.05 0.01 0.02 -0.09 0.04 0.00 0.01 0.00 11 6 -0.03 0.03 0.02 -0.03 0.03 -0.02 -0.01 0.00 0.01 12 6 -0.06 -0.04 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 13 6 0.05 0.05 -0.02 0.01 -0.03 0.00 0.00 0.00 0.01 14 6 -0.02 -0.05 0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 15 6 -0.04 0.03 -0.03 -0.01 0.02 0.05 0.01 0.00 -0.02 16 6 -0.04 0.05 -0.02 0.03 -0.02 -0.03 -0.03 0.01 0.01 17 6 0.00 0.02 0.01 0.03 -0.06 0.00 0.03 -0.08 0.01 18 6 0.01 -0.02 -0.02 -0.03 0.04 -0.01 -0.04 0.09 0.01 19 8 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.05 -0.10 0.10 -0.11 -0.01 -0.06 -0.08 25 1 -0.02 0.00 -0.02 -0.07 0.09 -0.06 0.03 -0.03 0.19 26 1 -0.01 0.04 0.01 0.07 -0.15 -0.05 -0.05 0.12 -0.09 27 1 -0.03 0.09 0.08 0.12 -0.27 -0.16 0.05 0.08 0.13 28 1 -0.03 -0.05 -0.05 0.04 0.17 0.08 0.04 -0.03 -0.08 29 1 -0.03 0.00 0.00 0.17 0.06 -0.03 -0.30 -0.02 0.02 30 1 0.04 0.02 0.00 -0.07 -0.12 -0.04 0.01 0.04 0.02 31 1 0.12 0.25 0.00 0.09 0.18 0.02 -0.03 0.10 -0.01 32 1 -0.12 0.18 0.29 -0.02 0.17 0.22 0.03 0.00 -0.02 33 1 0.10 -0.33 -0.06 0.08 -0.20 -0.02 0.00 0.00 -0.01 34 1 0.11 -0.19 0.00 0.04 -0.27 0.01 -0.03 0.02 0.00 35 1 0.08 -0.07 -0.15 -0.05 0.06 0.04 -0.01 0.02 -0.01 36 1 0.07 -0.08 0.25 -0.01 -0.06 -0.05 0.00 -0.01 -0.01 37 1 -0.12 0.01 0.09 0.05 -0.09 -0.04 -0.01 0.00 0.02 38 1 0.02 0.08 -0.16 -0.02 0.01 0.02 -0.02 0.03 0.02 39 1 -0.14 -0.03 0.12 0.05 -0.04 -0.04 -0.01 -0.03 0.00 40 1 -0.04 -0.07 -0.02 0.06 0.09 0.04 0.01 0.00 0.00 41 1 -0.01 0.06 0.35 -0.02 -0.04 -0.12 0.03 0.04 0.14 42 1 0.12 -0.09 -0.02 -0.03 0.00 -0.09 0.05 0.00 0.09 43 1 0.10 -0.16 -0.21 -0.05 0.05 0.08 0.08 -0.08 -0.15 44 1 0.01 -0.01 0.05 -0.07 0.10 -0.07 -0.08 0.12 -0.12 45 1 0.00 0.00 0.06 -0.02 0.01 -0.29 -0.02 0.01 -0.33 46 1 0.00 -0.02 -0.04 -0.05 0.12 0.25 -0.05 0.15 0.33 47 1 -0.13 -0.02 0.00 0.07 -0.08 0.03 0.26 -0.05 0.03 48 1 -0.06 0.02 0.03 0.20 0.05 0.01 0.33 0.04 -0.03 49 1 0.11 0.10 0.04 -0.18 -0.17 0.00 -0.33 -0.31 -0.04 50 1 -0.05 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 51 1 0.06 0.03 0.04 -0.01 -0.02 0.00 0.01 0.00 0.01 52 1 0.04 -0.02 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 53 1 -0.06 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1032.1956 1041.1968 1047.4445 Red. masses -- 2.5123 2.7194 1.8652 Frc consts -- 1.5770 1.7369 1.2057 IR Inten -- 3.3243 2.7919 1.7687 Dip. str. -- 12.8483 10.6972 6.7365 Rot. str. -- -14.0906 1.7786 -12.4190 E-M angle -- 124.5101 81.0118 131.7226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.10 0.09 -0.08 -0.03 0.01 -0.02 -0.01 2 6 -0.04 -0.03 -0.09 0.03 0.04 0.03 0.02 0.01 0.01 3 6 0.06 -0.02 0.00 -0.03 -0.03 -0.02 -0.03 0.00 0.02 4 6 -0.05 0.00 0.03 0.04 0.06 0.00 0.00 0.00 -0.03 5 6 0.05 0.02 -0.03 -0.02 0.00 0.02 -0.01 0.00 -0.01 6 6 0.01 -0.02 -0.03 -0.02 -0.03 0.03 0.02 -0.01 0.03 7 6 -0.02 0.04 0.05 0.07 -0.02 -0.06 -0.01 0.00 0.01 8 6 -0.01 -0.12 -0.09 -0.18 -0.08 -0.03 -0.03 -0.02 -0.03 9 6 0.04 0.02 0.01 -0.06 0.02 -0.03 -0.03 0.04 -0.01 10 6 0.05 0.18 0.07 0.08 0.18 0.07 0.04 0.04 0.03 11 6 0.00 -0.07 -0.01 0.01 -0.04 -0.06 0.02 0.01 0.08 12 6 -0.02 0.01 0.01 -0.02 0.00 0.06 -0.07 -0.03 -0.08 13 6 0.01 0.01 -0.01 0.01 0.02 -0.06 0.06 0.02 0.10 14 6 0.01 -0.02 -0.01 0.02 -0.04 0.04 -0.05 0.02 -0.11 15 6 0.00 -0.02 0.03 -0.01 0.01 0.04 0.00 -0.04 -0.07 16 6 -0.02 -0.05 -0.01 -0.01 -0.03 -0.03 0.06 -0.04 0.08 17 6 0.07 -0.03 0.02 -0.05 0.01 -0.02 0.01 0.00 0.01 18 6 -0.02 -0.01 -0.07 0.00 0.00 0.05 0.01 0.00 0.01 19 8 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 1 0.04 -0.02 0.04 -0.12 0.06 -0.23 -0.03 -0.01 -0.08 25 1 -0.08 0.05 -0.27 0.03 0.00 0.21 0.00 0.00 0.09 26 1 0.06 -0.11 0.07 -0.02 0.07 -0.12 -0.02 0.06 -0.05 27 1 -0.11 0.08 -0.01 0.16 -0.18 -0.03 0.04 0.01 0.06 28 1 -0.09 -0.06 0.05 0.12 0.19 -0.01 0.05 0.08 -0.11 29 1 0.05 -0.07 -0.01 -0.01 0.09 -0.01 -0.02 0.08 0.00 30 1 0.00 0.03 0.03 -0.06 -0.11 -0.06 -0.02 -0.08 -0.05 31 1 0.21 -0.23 0.10 0.15 0.12 -0.08 0.02 0.03 0.00 32 1 0.02 -0.08 -0.04 -0.29 -0.12 0.04 -0.06 -0.01 0.04 33 1 0.05 -0.07 -0.09 -0.19 -0.12 -0.02 0.00 -0.05 -0.03 34 1 0.05 0.21 0.07 0.21 0.19 0.05 -0.12 0.09 0.06 35 1 0.00 0.06 -0.06 0.04 -0.04 0.02 0.05 0.02 -0.27 36 1 0.00 0.03 0.04 0.00 0.01 0.11 0.04 0.11 0.10 37 1 0.00 -0.02 -0.01 0.03 0.03 -0.07 -0.18 -0.12 0.23 38 1 -0.01 0.03 0.00 0.06 -0.05 -0.04 -0.06 0.16 -0.17 39 1 0.02 0.01 -0.03 0.00 0.12 0.01 -0.10 -0.31 0.05 40 1 0.01 -0.03 -0.03 -0.11 -0.14 0.00 0.22 0.22 -0.03 41 1 0.11 0.02 -0.12 0.07 0.01 -0.06 -0.04 -0.07 -0.32 42 1 -0.01 0.09 0.20 0.01 0.05 0.11 -0.16 0.10 0.00 43 1 0.07 0.01 -0.16 0.05 -0.01 -0.12 -0.16 0.20 0.37 44 1 -0.09 0.13 0.15 0.05 -0.08 -0.15 -0.01 0.02 0.03 45 1 -0.06 -0.05 -0.34 0.04 0.05 0.19 0.00 0.00 -0.03 46 1 -0.10 0.08 0.19 0.07 -0.03 -0.07 -0.01 0.01 0.03 47 1 -0.26 -0.19 0.04 0.19 0.13 -0.02 0.03 0.02 -0.01 48 1 0.17 0.13 0.10 -0.11 -0.10 -0.08 -0.02 -0.01 -0.01 49 1 0.03 0.01 0.12 -0.07 -0.04 -0.09 0.01 0.01 -0.02 50 1 0.03 0.00 0.01 0.04 0.00 0.01 0.01 0.02 0.00 51 1 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.02 52 1 -0.02 -0.05 0.01 -0.01 -0.05 0.01 0.01 -0.01 -0.01 53 1 0.03 0.02 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 70 71 72 A A A Frequencies -- 1070.5060 1085.6112 1090.0854 Red. masses -- 2.1541 2.0923 2.0499 Frc consts -- 1.4544 1.4528 1.4352 IR Inten -- 49.6796 27.7008 1.4320 Dip. str. -- 185.1383 101.7949 5.2409 Rot. str. -- 27.4805 59.6430 -0.8724 E-M angle -- 82.8099 50.8250 91.9246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.04 -0.02 -0.01 0.09 0.02 -0.04 2 6 -0.03 0.02 -0.01 0.05 0.03 0.00 -0.08 -0.06 0.06 3 6 0.05 -0.04 -0.04 -0.05 -0.02 0.02 0.07 0.08 -0.02 4 6 0.03 0.10 0.10 0.03 -0.01 -0.02 -0.09 -0.08 -0.02 5 6 0.02 0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.02 0.00 6 6 -0.10 -0.03 -0.09 0.02 0.01 0.03 0.06 0.01 -0.01 7 6 0.01 0.00 0.00 -0.06 0.01 0.04 0.08 -0.03 -0.04 8 6 -0.01 0.00 0.01 0.06 -0.01 -0.04 -0.09 0.02 0.04 9 6 0.14 -0.02 0.04 -0.08 -0.01 -0.02 -0.02 0.01 0.00 10 6 0.03 0.00 -0.02 0.10 0.00 -0.03 0.05 -0.01 -0.02 11 6 -0.04 0.00 0.07 -0.11 -0.04 0.09 -0.04 0.00 0.05 12 6 0.01 -0.03 -0.05 0.08 0.00 -0.04 0.03 -0.03 -0.02 13 6 -0.01 0.02 0.06 -0.10 0.02 0.02 -0.04 0.03 0.03 14 6 -0.01 0.00 -0.07 0.07 -0.02 -0.02 0.03 -0.01 -0.03 15 6 0.04 0.00 -0.04 -0.01 0.07 0.03 0.00 0.03 -0.01 16 6 -0.06 -0.01 0.02 -0.02 -0.06 -0.01 -0.01 -0.03 0.01 17 6 -0.05 0.02 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.01 18 6 -0.01 -0.03 0.02 0.03 -0.02 0.01 -0.04 0.07 0.00 19 8 -0.03 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.03 0.02 -0.01 -0.07 -0.10 0.02 0.18 0.23 25 1 -0.02 0.03 -0.08 -0.02 0.01 0.18 0.12 -0.09 -0.20 26 1 0.08 -0.16 -0.01 -0.04 0.10 -0.10 0.00 -0.05 0.28 27 1 0.08 -0.23 -0.19 0.08 0.02 0.13 -0.20 0.06 -0.20 28 1 0.02 0.05 0.46 0.08 0.07 -0.12 -0.20 -0.25 -0.10 29 1 -0.20 -0.24 0.00 0.05 0.08 0.00 0.25 0.02 -0.01 30 1 -0.09 0.14 0.12 0.00 -0.05 -0.04 0.10 0.03 0.00 31 1 -0.05 -0.02 0.00 -0.12 0.03 0.03 0.05 -0.01 -0.05 32 1 0.01 0.00 -0.02 0.08 0.01 -0.02 -0.19 -0.04 0.04 33 1 -0.07 -0.01 0.01 0.04 -0.07 -0.04 -0.16 -0.03 0.05 34 1 -0.07 0.03 0.00 0.05 -0.06 -0.03 0.06 0.02 -0.02 35 1 -0.04 0.06 -0.07 -0.13 0.13 0.10 -0.03 0.00 0.03 36 1 0.02 -0.07 -0.03 0.01 -0.27 -0.14 0.02 -0.12 -0.02 37 1 -0.08 0.03 0.11 -0.01 0.27 0.02 -0.05 0.14 0.07 38 1 -0.12 0.16 0.10 -0.17 0.15 0.36 -0.08 0.10 0.15 39 1 0.01 -0.11 -0.05 0.11 0.18 -0.13 0.02 0.04 -0.04 40 1 0.11 0.08 -0.06 0.13 -0.02 -0.29 0.08 0.00 -0.15 41 1 0.09 0.06 0.08 0.11 0.01 -0.20 0.05 0.01 -0.09 42 1 0.02 0.06 0.25 -0.05 0.11 0.20 -0.03 0.06 0.12 43 1 0.10 -0.05 -0.21 0.03 0.07 -0.10 0.00 0.05 -0.02 44 1 0.07 -0.10 -0.13 -0.01 0.02 0.09 0.01 -0.01 -0.05 45 1 0.04 0.04 0.22 -0.01 -0.02 -0.02 0.01 0.02 0.03 46 1 0.08 -0.05 -0.14 -0.03 -0.01 -0.01 0.02 0.01 0.02 47 1 0.00 0.04 -0.01 -0.03 0.05 -0.02 0.13 -0.07 0.03 48 1 -0.11 -0.06 -0.02 -0.10 -0.02 0.00 0.23 0.04 -0.02 49 1 0.02 0.03 -0.02 0.10 0.09 -0.01 -0.23 -0.20 0.00 50 1 -0.03 0.01 0.00 -0.05 0.01 -0.01 -0.02 0.01 0.00 51 1 0.02 0.00 0.02 -0.01 -0.04 0.01 0.01 -0.01 0.01 52 1 0.01 0.03 -0.01 0.01 0.05 -0.01 0.00 0.03 0.00 53 1 -0.03 0.00 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 73 74 75 A A A Frequencies -- 1106.3922 1126.1057 1134.6444 Red. masses -- 2.5682 3.2109 1.0694 Frc consts -- 1.8522 2.3990 0.8111 IR Inten -- 5.3238 1.3586 1.6052 Dip. str. -- 19.1963 4.8130 5.6439 Rot. str. -- 9.6598 -24.5996 3.3956 E-M angle -- 71.2998 173.2869 84.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.12 -0.01 0.02 0.06 0.00 0.00 -0.01 2 6 -0.03 0.00 0.08 0.01 0.00 -0.04 0.00 0.00 0.00 3 6 0.03 0.04 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 4 6 -0.02 -0.03 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.05 -0.04 0.05 0.03 0.05 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 7 6 -0.06 0.04 0.08 0.04 -0.04 -0.06 0.00 0.00 0.01 8 6 0.07 -0.04 -0.08 -0.04 0.03 0.07 0.00 -0.01 -0.01 9 6 0.02 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 10 6 0.04 0.06 0.01 0.07 -0.05 -0.08 -0.01 0.01 0.01 11 6 0.01 -0.06 0.06 -0.05 -0.05 0.15 0.01 0.00 -0.02 12 6 -0.06 0.09 -0.04 -0.01 0.17 -0.07 0.00 -0.01 0.00 13 6 0.09 -0.07 -0.05 0.06 -0.15 -0.13 0.00 0.01 0.01 14 6 -0.07 -0.01 0.05 -0.08 -0.02 0.15 0.00 0.00 -0.01 15 6 -0.03 0.06 0.14 -0.01 0.11 -0.07 0.00 0.00 0.01 16 6 0.01 -0.02 -0.07 0.03 -0.04 0.03 0.00 0.00 0.00 17 6 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 18 6 0.01 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 -0.02 22 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.02 -0.03 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 24 1 -0.01 0.11 0.12 0.04 -0.08 0.00 0.00 0.01 0.00 25 1 0.11 -0.08 0.07 -0.07 0.06 -0.09 0.01 -0.01 0.01 26 1 -0.01 -0.01 0.14 0.02 -0.03 -0.09 0.00 0.00 0.01 27 1 0.00 -0.13 -0.17 -0.02 0.11 0.11 0.00 -0.01 -0.01 28 1 -0.06 -0.09 0.03 -0.02 -0.06 0.08 0.00 0.00 -0.01 29 1 0.08 -0.02 0.00 -0.17 0.01 0.00 0.01 0.00 0.00 30 1 -0.06 0.02 0.02 0.22 0.04 0.00 -0.02 0.00 0.00 31 1 -0.40 -0.03 0.08 0.18 0.02 -0.06 -0.01 0.00 0.01 32 1 0.31 0.10 -0.07 -0.26 -0.13 0.00 0.02 0.01 0.00 33 1 -0.13 -0.22 -0.06 0.00 0.14 0.07 0.00 -0.01 -0.01 34 1 -0.14 -0.23 0.00 -0.09 0.22 -0.01 0.00 -0.01 0.00 35 1 -0.01 0.17 -0.18 -0.07 0.23 -0.04 0.00 -0.02 0.00 36 1 0.00 0.14 0.05 -0.03 0.07 -0.10 0.00 0.00 0.02 37 1 0.04 -0.22 -0.06 0.09 -0.09 -0.14 -0.01 0.00 0.01 38 1 0.03 -0.01 -0.17 0.07 -0.17 -0.09 -0.01 0.02 0.00 39 1 -0.01 -0.07 0.02 -0.14 0.01 0.20 0.01 -0.01 -0.02 40 1 0.03 0.06 0.07 -0.03 -0.01 0.02 0.00 0.00 0.00 41 1 0.05 -0.01 -0.10 0.04 -0.03 -0.26 0.01 0.00 0.01 42 1 0.03 -0.02 -0.05 -0.10 0.13 0.10 0.01 0.00 0.00 43 1 0.04 -0.02 -0.12 -0.04 0.15 0.11 0.01 -0.01 -0.02 44 1 0.02 -0.02 0.06 0.01 -0.02 -0.11 0.00 0.00 0.01 45 1 0.01 0.00 0.14 0.01 0.03 -0.01 0.00 0.00 0.00 46 1 0.01 -0.03 -0.05 0.04 0.00 -0.01 0.00 0.00 0.00 47 1 0.16 0.07 0.00 -0.08 -0.06 0.01 0.01 0.01 0.00 48 1 0.02 -0.04 -0.06 0.02 0.02 0.03 0.00 0.00 0.00 49 1 -0.08 -0.06 -0.06 0.00 -0.01 0.04 0.00 0.00 0.00 50 1 0.02 0.02 0.01 -0.13 -0.05 -0.04 -0.44 -0.35 -0.15 51 1 -0.02 -0.03 -0.01 0.04 0.02 0.02 0.34 0.31 0.11 52 1 0.01 -0.04 -0.01 -0.05 0.16 0.03 -0.13 0.31 0.08 53 1 -0.01 0.02 0.01 0.02 -0.12 -0.04 0.29 -0.45 -0.18 76 77 78 A A A Frequencies -- 1142.1728 1160.9052 1171.9710 Red. masses -- 2.7815 1.7795 1.6604 Frc consts -- 2.1379 1.4130 1.3437 IR Inten -- 21.2595 1.1907 1.3595 Dip. str. -- 74.2556 4.0917 4.6278 Rot. str. -- -17.3687 -1.1387 7.8653 E-M angle -- 106.0297 94.4246 44.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.03 -0.01 -0.01 -0.01 0.01 2 6 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 3 6 -0.01 -0.02 0.01 0.02 0.01 0.04 0.00 0.00 -0.01 4 6 0.02 0.01 -0.01 -0.01 0.02 -0.05 0.01 -0.01 0.01 5 6 0.04 0.03 0.04 0.02 -0.11 -0.02 0.01 0.02 0.01 6 6 -0.02 0.00 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 7 6 0.02 0.00 -0.04 -0.07 0.00 0.06 0.00 0.00 -0.01 8 6 0.00 0.01 0.05 0.04 0.00 -0.07 0.01 0.00 0.01 9 6 0.09 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.01 0.00 10 6 -0.03 -0.03 -0.04 -0.01 -0.02 0.05 -0.03 -0.04 0.00 11 6 0.07 0.01 -0.03 0.00 0.01 -0.07 0.02 0.03 -0.03 12 6 -0.05 -0.07 0.04 0.02 0.00 0.04 -0.03 -0.02 0.01 13 6 0.02 0.09 0.00 -0.03 0.01 -0.03 0.03 0.01 0.01 14 6 0.01 -0.06 -0.03 0.02 -0.01 0.03 -0.04 -0.04 0.01 15 6 -0.16 0.12 0.22 -0.04 0.02 -0.10 0.09 0.10 -0.03 16 6 0.08 -0.06 -0.07 0.04 -0.02 0.05 -0.04 -0.05 0.01 17 6 -0.02 -0.01 -0.02 -0.02 0.05 0.01 0.00 -0.01 0.00 18 6 -0.02 -0.01 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 19 8 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.03 -0.10 0.03 22 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.10 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 0.06 -0.08 0.07 -0.04 0.05 -0.09 -0.01 -0.01 -0.03 25 1 -0.07 0.07 -0.12 -0.01 -0.01 0.02 0.03 -0.03 0.09 26 1 0.05 -0.09 -0.10 0.01 0.01 0.06 -0.04 0.08 0.03 27 1 -0.02 0.11 0.11 0.11 -0.22 -0.10 0.00 0.02 0.01 28 1 -0.01 -0.05 0.13 -0.11 -0.20 0.42 -0.04 -0.06 -0.11 29 1 -0.31 0.01 0.01 -0.18 0.00 0.00 0.15 0.02 -0.01 30 1 0.19 0.03 0.01 0.35 0.04 -0.02 0.05 0.01 0.00 31 1 0.02 -0.03 -0.03 0.01 0.06 0.05 -0.01 0.00 -0.01 32 1 -0.01 -0.03 -0.04 -0.05 -0.01 0.06 0.02 0.00 -0.01 33 1 -0.09 0.06 0.06 0.26 -0.02 -0.08 0.02 0.03 0.01 34 1 0.10 -0.14 -0.08 -0.01 0.14 0.07 -0.08 -0.03 0.01 35 1 0.09 -0.17 -0.04 0.01 -0.06 0.11 0.01 0.02 -0.08 36 1 0.04 -0.04 0.20 -0.01 -0.09 0.00 0.02 -0.03 0.10 37 1 -0.12 0.14 0.11 -0.01 0.12 -0.02 0.03 -0.13 -0.03 38 1 -0.04 0.18 0.00 0.04 -0.08 0.04 -0.05 0.11 0.01 39 1 -0.06 0.02 0.01 -0.11 0.04 0.13 0.06 0.00 -0.09 40 1 0.21 0.05 -0.29 0.00 -0.04 -0.10 -0.07 -0.05 0.11 41 1 0.00 -0.09 -0.39 -0.03 -0.05 -0.16 0.13 0.04 -0.10 42 1 -0.07 0.00 -0.19 -0.10 0.07 0.01 -0.03 0.12 0.28 43 1 -0.03 0.08 0.06 -0.07 0.11 0.18 0.05 0.08 -0.15 44 1 0.02 -0.03 -0.12 0.06 -0.08 0.08 0.00 0.00 -0.02 45 1 0.02 0.04 0.02 0.00 -0.02 0.20 0.00 0.01 -0.02 46 1 0.05 0.01 0.01 0.03 -0.06 -0.14 0.00 0.00 0.00 47 1 -0.05 -0.04 0.00 0.15 -0.02 0.02 -0.03 0.00 0.00 48 1 0.00 0.01 0.01 0.14 0.00 -0.04 -0.02 0.00 0.01 49 1 -0.01 -0.01 0.02 -0.14 -0.12 -0.02 0.02 0.02 0.01 50 1 0.03 -0.01 0.01 0.01 -0.03 0.00 0.10 -0.11 0.02 51 1 0.03 0.04 0.01 0.04 0.04 0.01 0.36 0.31 0.11 52 1 0.03 -0.07 -0.02 0.04 -0.09 -0.02 0.25 -0.50 -0.15 53 1 0.01 0.04 0.01 0.03 0.02 0.00 0.06 0.19 0.02 79 80 81 A A A Frequencies -- 1179.0630 1180.9183 1191.3450 Red. masses -- 1.6172 1.8650 2.2137 Frc consts -- 1.3246 1.5324 1.8511 IR Inten -- 0.7705 7.5166 6.5995 Dip. str. -- 2.6069 25.3926 22.0994 Rot. str. -- -10.2664 13.7302 -18.6077 E-M angle -- 126.1937 47.9949 117.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.01 0.01 -0.03 0.04 -0.06 -0.06 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.01 -0.04 0.01 0.04 3 6 -0.02 0.00 0.01 -0.03 -0.01 0.02 0.02 0.01 -0.05 4 6 0.01 -0.01 -0.03 0.02 0.00 -0.05 0.00 -0.04 0.08 5 6 0.06 0.06 0.02 0.11 0.05 0.04 -0.01 0.13 -0.04 6 6 0.01 0.00 0.03 0.00 -0.01 0.04 -0.01 0.02 -0.04 7 6 0.00 0.01 0.02 -0.03 0.02 0.03 -0.01 0.01 0.04 8 6 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.00 0.01 -0.05 9 6 -0.02 0.02 -0.01 -0.09 0.02 -0.03 0.08 -0.05 0.03 10 6 0.04 0.04 0.02 -0.02 -0.01 0.04 -0.01 -0.03 0.07 11 6 -0.04 -0.02 0.02 0.03 0.03 -0.05 0.01 0.01 -0.09 12 6 0.03 0.03 -0.01 -0.02 -0.03 0.01 0.02 0.01 0.05 13 6 -0.03 -0.02 -0.01 0.02 0.02 0.02 -0.02 0.00 -0.05 14 6 0.03 0.04 0.00 -0.02 -0.03 -0.01 0.00 -0.03 0.03 15 6 -0.04 -0.09 -0.02 0.09 0.06 -0.03 -0.03 0.07 -0.10 16 6 0.02 0.04 0.01 -0.04 -0.04 0.01 0.03 -0.04 0.04 17 6 -0.04 -0.03 0.00 -0.06 -0.02 -0.01 0.00 -0.05 0.01 18 6 -0.02 -0.02 0.01 -0.04 -0.01 0.00 0.01 -0.05 0.02 19 8 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 20 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.02 -0.06 0.02 0.02 0.06 -0.02 0.01 0.02 0.00 22 6 0.00 0.07 -0.01 0.00 -0.06 0.01 -0.01 -0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 1 0.11 -0.08 0.26 0.10 -0.10 0.18 -0.02 0.07 0.07 25 1 -0.13 0.14 -0.31 -0.11 0.11 -0.18 0.11 -0.09 0.10 26 1 0.12 -0.26 -0.17 0.05 -0.11 -0.12 0.00 -0.04 0.04 27 1 -0.07 0.18 0.13 -0.03 0.14 0.14 -0.12 0.15 -0.02 28 1 0.11 0.13 0.08 -0.01 -0.08 0.07 0.02 0.04 -0.30 29 1 -0.20 0.02 0.01 -0.02 0.09 0.00 0.04 -0.09 0.01 30 1 0.00 -0.05 -0.03 0.27 -0.03 -0.06 -0.24 0.06 0.07 31 1 -0.15 -0.07 0.03 -0.17 -0.07 0.03 -0.10 -0.04 0.05 32 1 0.07 0.06 0.01 0.14 0.07 -0.01 0.02 0.06 0.06 33 1 -0.09 -0.13 -0.02 0.01 -0.06 -0.02 0.05 -0.11 -0.05 34 1 0.00 -0.06 0.01 -0.08 -0.12 0.04 -0.07 0.05 0.09 35 1 -0.04 0.06 0.05 0.03 -0.04 -0.05 0.03 -0.12 0.15 36 1 0.00 -0.06 -0.06 0.00 0.05 0.04 0.00 -0.10 0.03 37 1 0.01 0.08 0.00 0.04 -0.15 -0.04 -0.07 0.19 0.04 38 1 0.02 -0.09 0.03 -0.03 0.08 -0.02 0.06 -0.10 0.01 39 1 -0.02 0.02 0.05 0.09 0.01 -0.12 -0.24 -0.05 0.25 40 1 0.03 0.02 -0.06 -0.11 -0.06 0.16 0.08 0.00 -0.18 41 1 -0.09 -0.02 0.12 0.10 0.04 -0.03 0.01 -0.04 -0.20 42 1 0.02 -0.07 -0.15 -0.02 0.09 0.23 -0.10 0.10 0.07 43 1 -0.04 -0.06 0.10 0.04 0.05 -0.12 -0.05 0.14 0.14 44 1 0.02 -0.03 -0.19 0.05 -0.07 -0.25 -0.06 0.08 -0.14 45 1 0.04 0.08 0.05 0.05 0.09 0.11 0.04 0.08 -0.12 46 1 0.08 0.04 0.08 0.11 0.02 0.02 0.00 0.08 0.19 47 1 0.00 0.01 -0.01 -0.01 -0.03 0.00 -0.05 0.11 -0.04 48 1 -0.06 -0.04 -0.02 -0.03 -0.04 -0.02 -0.21 -0.07 -0.01 49 1 -0.04 -0.03 -0.03 -0.08 -0.07 -0.02 0.10 0.11 -0.06 50 1 0.02 -0.09 0.00 -0.03 0.08 -0.01 -0.01 0.01 0.00 51 1 0.23 0.18 0.07 -0.23 -0.18 -0.07 -0.09 -0.07 -0.03 52 1 0.16 -0.32 -0.10 -0.16 0.31 0.09 -0.04 0.07 0.02 53 1 0.05 0.09 0.00 -0.03 -0.10 -0.01 0.01 -0.04 -0.01 82 83 84 A A A Frequencies -- 1201.7391 1222.1755 1239.3784 Red. masses -- 1.6948 1.6994 1.3027 Frc consts -- 1.4420 1.4956 1.1790 IR Inten -- 6.1069 1.1582 6.5846 Dip. str. -- 20.2728 3.7806 21.1951 Rot. str. -- -0.6292 -0.5531 -5.7361 E-M angle -- 90.9438 93.2171 97.7654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.03 0.01 -0.01 -0.01 -0.04 0.01 0.05 2 6 0.02 0.03 -0.03 -0.02 0.02 -0.02 0.03 -0.01 -0.01 3 6 0.02 0.01 -0.02 0.00 -0.01 -0.03 0.01 0.01 0.01 4 6 -0.03 0.01 0.00 0.00 0.05 0.06 0.00 -0.01 -0.04 5 6 0.13 0.10 0.06 0.02 -0.10 0.16 -0.04 0.02 0.00 6 6 -0.01 -0.04 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.01 7 6 -0.05 0.01 0.00 0.00 0.01 -0.01 0.04 0.02 -0.07 8 6 0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.04 9 6 0.02 0.04 -0.01 0.01 0.01 0.00 -0.02 0.02 -0.01 10 6 0.02 0.02 -0.01 0.01 0.01 0.03 0.02 0.00 0.04 11 6 -0.02 -0.01 0.03 0.00 0.00 -0.02 -0.02 -0.01 -0.02 12 6 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 0.03 0.01 13 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 14 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 15 6 -0.03 -0.07 0.03 0.00 -0.01 -0.03 0.03 0.01 -0.03 16 6 0.01 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 17 6 -0.05 -0.04 -0.01 0.00 0.06 -0.06 0.02 -0.01 0.00 18 6 -0.04 -0.03 -0.01 -0.01 0.03 -0.07 0.01 -0.01 0.00 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.08 0.05 -0.20 0.07 -0.09 0.12 -0.08 0.06 -0.19 25 1 0.17 -0.18 0.39 0.13 -0.12 0.17 -0.02 0.01 0.00 26 1 -0.14 0.30 0.20 0.01 -0.02 -0.06 -0.01 0.05 0.05 27 1 0.02 -0.07 -0.09 -0.09 0.18 0.08 0.03 -0.07 -0.04 28 1 -0.28 -0.38 -0.10 0.05 0.20 -0.49 -0.03 -0.11 0.29 29 1 0.19 0.04 -0.02 -0.04 -0.01 -0.01 -0.02 0.01 0.00 30 1 0.22 0.01 0.00 0.15 0.05 0.02 0.09 0.00 -0.02 31 1 -0.08 0.02 0.00 -0.16 0.03 -0.01 -0.07 -0.05 -0.06 32 1 0.03 0.00 -0.01 0.17 0.09 -0.03 0.46 0.22 -0.08 33 1 0.06 0.02 -0.02 -0.17 -0.12 0.00 -0.45 -0.15 0.07 34 1 0.04 0.03 -0.02 -0.05 -0.11 0.03 -0.02 -0.29 0.00 35 1 -0.02 0.04 -0.01 0.01 -0.04 0.06 0.03 -0.14 0.15 36 1 0.00 0.01 -0.03 0.00 -0.03 0.00 -0.01 0.00 -0.04 37 1 0.00 0.02 0.01 -0.03 0.07 0.03 -0.11 0.16 0.11 38 1 0.01 -0.03 0.00 0.03 -0.05 -0.01 0.09 -0.13 -0.07 39 1 0.01 0.00 0.00 -0.07 -0.04 0.08 -0.14 -0.11 0.14 40 1 0.02 0.02 -0.01 0.04 0.02 -0.05 0.08 0.06 -0.07 41 1 -0.06 -0.01 0.08 -0.01 -0.01 -0.01 0.03 0.02 -0.01 42 1 0.03 -0.07 -0.13 -0.01 0.01 0.01 0.01 0.02 0.07 43 1 -0.02 -0.05 0.05 -0.01 0.01 0.03 0.01 0.01 -0.02 44 1 0.04 -0.05 -0.29 0.06 -0.09 0.12 -0.02 0.04 0.01 45 1 0.06 0.11 0.04 -0.05 -0.11 0.05 -0.01 -0.02 -0.07 46 1 0.12 0.02 0.04 -0.02 -0.12 -0.29 -0.03 0.01 0.04 47 1 -0.07 -0.03 -0.01 -0.14 -0.21 0.05 -0.02 0.02 -0.01 48 1 -0.07 -0.02 0.00 0.22 0.16 0.09 -0.02 0.01 0.01 49 1 -0.04 -0.03 0.00 0.00 -0.05 0.17 0.04 0.04 0.00 50 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 51 1 0.03 0.02 0.01 -0.02 -0.02 -0.01 -0.03 -0.03 -0.01 52 1 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.02 -0.05 -0.02 53 1 0.00 0.01 0.00 0.01 -0.02 -0.01 0.02 -0.03 -0.01 85 86 87 A A A Frequencies -- 1245.3237 1260.7879 1265.6805 Red. masses -- 1.1907 1.2782 1.4112 Frc consts -- 1.0880 1.1971 1.3320 IR Inten -- 8.7530 4.7225 0.5051 Dip. str. -- 28.0402 14.9430 1.5921 Rot. str. -- -7.5673 -6.3813 4.4491 E-M angle -- 112.7864 102.6893 76.4262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.03 0.00 -0.04 2 6 -0.05 -0.01 0.00 -0.03 0.00 -0.01 0.01 0.03 0.02 3 6 0.06 0.01 -0.02 0.02 0.01 0.01 -0.03 -0.04 -0.03 4 6 0.01 -0.02 0.02 0.00 0.01 -0.01 0.04 -0.01 0.08 5 6 -0.05 0.02 -0.01 0.04 -0.02 -0.02 -0.09 0.02 -0.04 6 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.06 -0.02 -0.02 7 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.02 -0.01 0.02 8 6 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 9 6 -0.03 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.04 -0.01 10 6 0.01 0.00 0.01 -0.02 0.00 -0.02 0.01 0.01 0.00 11 6 0.01 0.01 0.00 -0.05 -0.02 0.04 -0.03 -0.01 0.02 12 6 -0.01 -0.02 -0.01 0.04 0.01 0.00 0.02 0.00 -0.01 13 6 0.00 0.00 0.01 0.02 0.02 0.02 0.00 0.02 0.02 14 6 0.02 0.00 0.01 -0.03 -0.02 -0.06 0.00 0.00 -0.03 15 6 -0.02 -0.01 -0.01 0.04 0.04 0.05 -0.02 0.00 0.01 16 6 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 17 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 18 6 0.02 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.16 0.23 -0.18 -0.05 0.09 -0.03 0.15 -0.19 0.25 25 1 0.22 -0.24 0.27 0.11 -0.13 0.15 -0.10 0.14 -0.17 26 1 0.14 -0.26 -0.02 0.10 -0.18 -0.06 -0.14 0.25 0.06 27 1 -0.21 0.31 0.07 -0.10 0.17 0.07 0.06 -0.06 0.01 28 1 0.09 0.08 0.18 0.06 0.10 0.01 -0.09 -0.19 -0.13 29 1 -0.30 -0.03 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.02 30 1 0.40 0.08 0.00 -0.09 -0.03 -0.01 0.64 0.15 0.02 31 1 -0.03 0.02 -0.01 0.07 0.02 0.02 0.02 -0.01 0.02 32 1 -0.03 -0.01 0.01 -0.10 -0.06 0.02 -0.07 -0.02 0.01 33 1 -0.08 -0.04 0.00 0.20 0.10 -0.02 0.00 -0.04 -0.01 34 1 -0.04 0.01 0.02 0.26 0.00 -0.07 0.10 -0.02 -0.02 35 1 -0.02 0.07 -0.08 0.07 -0.27 0.21 0.02 -0.10 0.08 36 1 0.01 0.02 0.02 -0.09 0.27 -0.27 -0.05 0.18 -0.15 37 1 0.10 -0.14 -0.10 -0.19 0.18 0.22 -0.03 0.00 0.04 38 1 -0.06 0.09 0.05 0.22 -0.28 -0.26 0.09 -0.11 -0.11 39 1 0.12 0.10 -0.12 -0.08 -0.13 0.04 0.02 -0.01 -0.04 40 1 -0.08 -0.06 0.07 -0.07 -0.02 0.13 -0.10 -0.05 0.12 41 1 -0.02 -0.01 0.00 0.05 0.02 -0.02 0.00 0.00 -0.01 42 1 -0.01 0.00 -0.02 0.01 0.01 0.07 -0.01 0.00 -0.01 43 1 0.00 -0.01 0.02 0.03 0.00 -0.09 0.00 0.00 0.00 44 1 -0.03 0.04 0.03 0.02 -0.03 -0.02 -0.04 0.06 0.07 45 1 -0.01 -0.01 -0.06 0.01 0.02 0.05 -0.01 -0.02 -0.05 46 1 -0.04 0.02 0.04 0.03 0.00 0.00 -0.06 0.02 0.05 47 1 -0.02 0.05 -0.02 0.03 0.00 0.00 0.00 0.08 -0.02 48 1 -0.05 0.00 0.02 0.01 -0.02 -0.02 -0.06 -0.01 0.01 49 1 0.06 0.06 -0.01 -0.04 -0.03 -0.02 0.07 0.07 -0.03 50 1 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 51 1 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.02 0.01 0.02 -0.06 -0.01 0.01 -0.03 0.00 53 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1280.3832 1282.8517 1289.9057 Red. masses -- 1.6471 1.3010 1.4591 Frc consts -- 1.5910 1.2615 1.4304 IR Inten -- 8.1328 3.7800 5.2921 Dip. str. -- 25.3401 11.7551 16.3674 Rot. str. -- 11.8939 23.0145 -28.4132 E-M angle -- 75.5729 59.3187 131.3709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.02 2 6 0.05 -0.04 0.04 -0.01 0.01 -0.01 -0.02 0.03 -0.04 3 6 -0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 4 6 -0.03 -0.05 -0.02 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 -0.03 0.05 0.14 0.01 -0.01 -0.02 0.04 -0.03 -0.06 6 6 0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 7 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 -0.02 8 6 0.04 0.02 -0.03 -0.02 -0.01 0.00 -0.03 0.00 0.01 9 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.04 -0.02 0.02 10 6 0.01 0.00 0.02 0.00 0.00 0.01 0.04 -0.02 0.02 11 6 -0.04 -0.01 0.01 0.00 -0.02 0.00 -0.04 0.00 0.03 12 6 0.02 -0.03 0.00 0.01 0.00 0.01 0.00 -0.05 -0.01 13 6 0.00 0.03 0.03 -0.01 0.00 -0.01 0.00 0.04 0.02 14 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.01 0.01 15 6 -0.05 0.04 -0.02 0.00 0.00 0.00 -0.08 0.03 -0.05 16 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.03 -0.01 0.02 17 6 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.01 0.01 18 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.02 -0.01 0.00 -0.09 -0.05 -0.01 0.01 0.01 0.00 22 6 0.02 -0.02 -0.01 0.07 -0.08 -0.02 -0.01 0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.14 0.14 -0.27 0.03 -0.04 0.06 0.11 -0.15 0.18 25 1 -0.14 0.14 -0.18 0.03 -0.03 0.04 0.09 -0.08 0.12 26 1 -0.02 0.02 0.05 0.00 0.00 -0.01 -0.02 0.05 0.01 27 1 0.12 -0.28 -0.21 -0.02 0.04 0.04 -0.01 0.05 0.06 28 1 0.05 0.07 0.06 -0.01 -0.02 -0.02 -0.05 -0.03 -0.04 29 1 -0.15 -0.04 0.02 0.03 0.00 0.00 0.01 -0.02 0.00 30 1 -0.13 0.00 0.01 0.01 0.00 0.00 -0.26 -0.04 0.01 31 1 -0.24 0.00 0.00 0.06 -0.01 0.00 0.11 -0.02 -0.01 32 1 -0.18 -0.09 0.01 0.17 0.09 -0.01 0.29 0.17 -0.03 33 1 -0.09 -0.12 -0.02 -0.02 0.00 0.00 -0.17 -0.10 0.02 34 1 0.02 0.01 0.01 0.11 0.00 -0.01 0.10 -0.01 0.01 35 1 0.01 -0.09 0.05 -0.01 0.05 -0.02 0.03 -0.14 0.03 36 1 -0.06 0.28 -0.20 -0.01 0.01 -0.02 -0.08 0.39 -0.23 37 1 0.07 -0.14 -0.07 -0.01 0.04 0.00 0.22 -0.31 -0.23 38 1 0.05 -0.05 -0.08 0.02 -0.03 -0.01 -0.07 0.14 0.04 39 1 0.07 0.06 -0.08 -0.05 -0.02 0.05 0.06 0.12 -0.04 40 1 -0.21 -0.15 0.19 0.02 0.01 -0.04 -0.16 -0.14 0.10 41 1 -0.01 -0.02 -0.08 0.00 0.00 0.00 -0.04 -0.04 -0.07 42 1 -0.05 0.04 -0.01 0.00 0.00 0.00 -0.07 0.04 -0.03 43 1 -0.01 0.04 0.03 0.00 0.00 0.00 -0.03 0.06 0.08 44 1 -0.01 0.02 -0.05 0.00 -0.01 0.01 0.02 -0.03 0.01 45 1 -0.02 -0.03 -0.12 0.00 0.01 0.02 0.01 0.03 0.07 46 1 -0.04 -0.03 -0.06 0.01 0.01 0.01 0.04 0.01 0.02 47 1 -0.16 -0.08 0.00 0.03 0.01 0.00 0.08 0.02 0.00 48 1 0.01 0.10 0.09 0.00 -0.02 -0.02 0.02 -0.05 -0.05 49 1 0.07 0.02 0.11 -0.02 -0.01 -0.02 -0.05 -0.03 -0.05 50 1 0.08 0.05 0.02 0.33 0.21 0.08 -0.06 -0.05 -0.02 51 1 0.09 0.08 0.04 0.37 0.35 0.14 -0.04 -0.03 -0.01 52 1 -0.04 0.09 0.04 -0.20 0.45 0.16 0.03 -0.08 -0.01 53 1 -0.05 0.08 0.02 -0.22 0.36 0.11 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1301.2031 1307.9840 1314.9565 Red. masses -- 1.3352 1.3293 1.2552 Frc consts -- 1.3319 1.3399 1.2787 IR Inten -- 0.0944 19.1099 12.0315 Dip. str. -- 0.2894 58.2857 36.5021 Rot. str. -- 4.4611 25.2239 15.7561 E-M angle -- 38.7829 67.0641 70.5342 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.00 0.02 0.02 -0.01 0.01 -0.01 2 6 0.01 -0.01 0.02 0.03 -0.05 0.07 0.02 -0.03 0.04 3 6 -0.01 0.04 0.00 -0.02 -0.01 -0.02 -0.02 0.02 -0.01 4 6 -0.01 -0.05 0.02 0.07 0.06 0.00 0.03 0.02 0.01 5 6 -0.02 0.03 0.05 -0.01 -0.03 -0.02 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.07 -0.03 0.00 -0.02 -0.01 0.00 7 6 -0.02 0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 8 6 -0.08 -0.04 -0.01 0.02 0.01 -0.01 -0.06 -0.02 0.00 9 6 -0.03 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.01 10 6 -0.02 -0.03 -0.02 -0.01 0.00 0.00 0.02 -0.04 0.00 11 6 0.00 0.00 0.04 -0.02 0.00 0.00 0.03 0.01 0.01 12 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 13 6 0.02 0.00 -0.02 0.01 0.01 -0.02 -0.02 -0.01 0.03 14 6 -0.01 0.00 0.03 0.00 0.00 0.02 0.02 0.00 -0.04 15 6 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.06 0.03 0.00 16 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 0.06 -0.05 -0.20 0.24 -0.31 -0.11 0.13 -0.16 25 1 -0.02 0.02 -0.03 -0.14 0.12 -0.20 -0.07 0.06 -0.09 26 1 0.03 -0.09 0.00 0.08 -0.17 -0.18 0.07 -0.16 -0.12 27 1 0.08 -0.17 -0.13 -0.12 0.24 0.13 -0.01 0.03 0.01 28 1 0.07 0.09 -0.04 -0.12 -0.22 -0.11 -0.07 -0.12 -0.13 29 1 -0.11 -0.03 0.01 0.42 0.10 -0.03 0.16 0.03 -0.01 30 1 0.14 0.03 0.00 0.04 0.00 0.01 -0.02 0.01 0.01 31 1 0.21 -0.04 0.03 -0.14 0.00 -0.01 0.09 -0.03 0.00 32 1 0.41 0.27 0.05 -0.07 -0.04 0.01 0.34 0.21 0.01 33 1 0.35 0.22 -0.04 -0.03 -0.02 -0.01 0.08 0.06 -0.01 34 1 0.37 0.14 -0.06 0.05 0.05 0.00 0.05 0.19 0.03 35 1 0.05 -0.10 -0.01 0.06 -0.18 0.06 -0.11 0.31 -0.12 36 1 -0.04 0.13 -0.06 -0.06 0.19 -0.11 0.07 -0.21 0.13 37 1 0.07 -0.06 -0.09 0.09 -0.11 -0.11 -0.10 0.11 0.13 38 1 -0.11 0.19 0.10 -0.09 0.16 0.08 0.15 -0.25 -0.14 39 1 -0.05 0.00 0.07 -0.09 -0.02 0.11 0.14 0.06 -0.18 40 1 0.18 0.10 -0.18 0.14 0.07 -0.15 -0.27 -0.15 0.28 41 1 0.01 0.01 0.03 0.01 0.01 0.03 -0.02 -0.03 -0.03 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 -0.06 0.04 -0.03 43 1 0.00 -0.03 -0.01 -0.02 0.01 0.02 -0.02 0.05 0.04 44 1 0.00 0.01 -0.03 0.01 -0.01 0.03 0.01 -0.01 0.01 45 1 -0.02 -0.01 -0.06 0.00 -0.01 0.04 0.00 0.00 0.01 46 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 47 1 -0.06 -0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 48 1 0.00 0.03 0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 49 1 0.03 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 50 1 -0.06 -0.05 -0.02 -0.02 -0.02 -0.01 -0.01 0.00 0.00 51 1 -0.03 -0.02 -0.01 0.01 0.01 0.00 -0.02 -0.03 -0.01 52 1 0.01 -0.05 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.02 53 1 0.00 0.01 0.00 -0.02 0.04 0.01 0.02 -0.04 -0.01 94 95 96 A A A Frequencies -- 1324.3652 1330.3586 1345.6535 Red. masses -- 1.1967 1.3943 1.3386 Frc consts -- 1.2366 1.4540 1.4282 IR Inten -- 28.8985 1.4124 2.3121 Dip. str. -- 87.0511 4.2353 6.8545 Rot. str. -- 32.9397 19.0328 -9.3891 E-M angle -- 38.3145 17.6491 117.9652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 -0.02 2 6 0.00 0.00 0.00 0.03 -0.01 0.06 -0.02 0.01 -0.01 3 6 0.00 0.01 0.00 0.06 -0.11 -0.07 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 -0.06 0.00 0.01 0.02 0.03 -0.06 5 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.02 0.05 6 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 8 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.03 0.00 11 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 0.03 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.07 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.04 -0.07 0.00 0.00 0.00 0.01 0.01 0.00 22 6 -0.02 0.05 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.11 0.14 -0.16 0.06 -0.06 0.11 25 1 0.00 0.00 0.00 -0.15 0.16 -0.16 0.05 -0.04 0.05 26 1 0.01 -0.03 -0.02 -0.25 0.53 0.28 0.00 0.02 0.00 27 1 0.01 -0.01 -0.01 -0.18 0.34 0.15 -0.04 0.10 0.07 28 1 -0.01 -0.02 -0.01 0.13 0.29 0.10 -0.06 -0.13 0.22 29 1 0.02 0.00 0.00 -0.17 -0.03 0.01 0.15 0.05 -0.01 30 1 0.01 0.00 0.00 -0.02 0.03 0.02 -0.08 -0.03 0.00 31 1 0.02 0.00 0.00 -0.17 0.00 -0.01 -0.09 0.02 0.01 32 1 0.02 0.01 0.00 0.10 0.07 0.03 -0.08 -0.04 0.02 33 1 0.01 0.01 0.00 0.11 0.07 -0.02 0.08 0.04 -0.01 34 1 0.03 -0.01 -0.01 0.13 0.03 -0.02 0.35 -0.30 -0.11 35 1 -0.01 -0.02 0.02 -0.02 0.07 -0.04 -0.15 0.47 -0.25 36 1 0.00 0.05 -0.01 0.00 0.01 0.01 0.00 0.19 -0.03 37 1 0.02 -0.02 -0.02 -0.01 0.02 0.01 0.00 0.09 -0.03 38 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.05 0.02 0.07 39 1 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.26 -0.10 0.28 40 1 0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.10 -0.06 0.10 41 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 42 1 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.04 43 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.03 44 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.02 0.04 0.01 45 1 0.00 0.00 0.00 0.01 0.01 0.07 -0.01 -0.03 -0.04 46 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.07 -0.01 -0.01 47 1 0.00 0.00 0.00 0.05 -0.02 0.01 -0.07 -0.01 0.00 48 1 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.05 0.04 0.04 49 1 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.02 -0.01 0.04 50 1 0.46 0.49 0.14 0.02 0.02 0.01 -0.03 -0.02 -0.01 51 1 0.10 -0.07 0.09 0.00 -0.01 0.00 -0.03 -0.03 -0.01 52 1 0.11 0.05 -0.10 0.01 -0.01 -0.01 0.01 -0.03 -0.01 53 1 0.23 -0.61 -0.16 0.02 -0.04 -0.01 0.01 -0.02 -0.01 97 98 99 A A A Frequencies -- 1346.6818 1368.5924 1376.2589 Red. masses -- 1.5806 1.3098 1.3087 Frc consts -- 1.6889 1.4454 1.4605 IR Inten -- 1.7401 2.9443 2.9561 Dip. str. -- 5.1547 8.5824 8.5690 Rot. str. -- 8.9481 -21.9942 -18.7924 E-M angle -- 49.4607 150.1096 144.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.05 -0.01 0.00 0.01 -0.01 0.01 0.03 2 6 -0.03 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 3 6 0.02 -0.05 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 4 6 0.02 0.04 -0.10 0.00 0.02 0.02 -0.02 -0.06 -0.02 5 6 -0.09 0.03 0.09 0.00 0.00 -0.01 0.03 0.00 -0.02 6 6 -0.01 -0.01 0.01 0.03 0.00 0.00 -0.07 0.01 0.01 7 6 0.02 0.00 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 8 6 -0.04 0.00 -0.03 0.04 0.03 -0.04 0.02 0.03 -0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.02 -0.04 0.00 -0.07 -0.02 0.03 -0.01 -0.06 0.01 11 6 -0.01 0.00 -0.01 0.02 -0.02 0.03 0.00 0.02 0.00 12 6 -0.01 0.03 -0.02 -0.03 0.05 -0.01 0.02 -0.05 0.03 13 6 0.01 0.02 0.02 0.05 -0.07 -0.02 0.00 0.01 -0.02 14 6 -0.03 -0.01 0.02 -0.01 0.03 0.00 -0.01 0.00 0.00 15 6 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.02 0.00 0.04 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 17 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.09 -0.10 0.19 0.01 -0.04 0.01 0.04 -0.05 0.05 25 1 0.07 -0.05 0.07 0.01 0.00 -0.01 0.03 -0.03 0.04 26 1 -0.05 0.14 0.06 0.01 -0.01 -0.03 0.00 -0.03 0.05 27 1 -0.10 0.22 0.16 0.01 -0.02 -0.01 0.07 -0.09 -0.03 28 1 -0.08 -0.18 0.41 -0.08 -0.10 -0.06 0.25 0.35 0.07 29 1 0.21 0.09 -0.01 -0.13 -0.05 0.01 0.29 0.09 -0.01 30 1 -0.18 -0.05 0.00 -0.05 -0.02 -0.01 0.18 0.07 0.02 31 1 -0.11 0.03 0.02 -0.13 0.00 -0.01 -0.12 -0.01 -0.02 32 1 0.09 0.09 0.02 -0.05 -0.02 -0.02 0.01 0.02 -0.03 33 1 0.10 -0.03 -0.04 -0.25 -0.25 -0.01 -0.24 -0.24 -0.01 34 1 -0.11 0.43 0.09 0.62 0.22 -0.06 0.02 0.56 0.09 35 1 0.08 -0.24 0.12 0.06 -0.15 0.06 -0.10 0.24 -0.09 36 1 0.00 -0.10 0.01 0.03 -0.12 0.12 -0.01 0.22 -0.07 37 1 -0.01 -0.03 0.03 -0.14 0.19 0.19 -0.04 0.08 0.02 38 1 0.04 -0.03 -0.06 -0.17 0.25 0.18 0.03 -0.04 -0.02 39 1 0.17 0.07 -0.19 0.13 0.03 -0.13 -0.07 -0.02 0.06 40 1 0.06 0.04 -0.06 -0.13 -0.03 0.16 0.08 0.05 -0.05 41 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.05 0.02 0.07 42 1 0.00 -0.01 -0.03 -0.02 0.01 -0.01 0.03 -0.01 0.02 43 1 -0.01 0.02 0.01 0.00 0.01 0.02 -0.03 0.03 0.03 44 1 -0.04 0.05 0.02 0.00 0.00 0.02 0.01 0.00 -0.04 45 1 -0.02 -0.06 -0.05 0.01 0.00 0.02 0.00 0.02 -0.02 46 1 -0.10 -0.01 -0.02 0.00 0.01 0.02 0.02 -0.02 -0.01 47 1 -0.12 -0.03 0.01 0.01 0.01 0.00 0.03 0.00 0.00 48 1 -0.08 0.07 0.06 0.00 0.00 0.00 0.04 -0.02 -0.02 49 1 0.03 -0.03 0.08 0.00 0.01 0.00 0.00 0.02 -0.02 50 1 0.02 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 51 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 53 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 100 101 102 A A A Frequencies -- 1380.3456 1387.1477 1396.0286 Red. masses -- 1.3823 1.3710 1.3678 Frc consts -- 1.5518 1.5543 1.5706 IR Inten -- 12.2303 0.2347 4.7477 Dip. str. -- 35.3474 0.6749 13.5673 Rot. str. -- 1.7887 -2.6852 -0.0219 E-M angle -- 86.9096 142.0766 90.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.04 0.00 -0.11 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.05 3 6 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 4 6 -0.02 -0.06 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 5 6 0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 6 6 -0.10 0.01 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 7 6 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 0.03 8 6 0.00 -0.01 0.02 0.01 0.00 -0.01 0.06 0.03 0.02 9 6 0.05 -0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 10 6 0.01 0.04 0.00 -0.06 0.02 0.01 -0.03 -0.01 0.01 11 6 0.00 -0.02 0.00 0.03 -0.01 0.04 0.01 0.00 0.01 12 6 -0.02 0.06 -0.02 0.00 0.03 -0.04 0.00 0.01 -0.02 13 6 0.02 -0.04 0.00 -0.06 0.08 0.06 -0.03 0.02 0.02 14 6 0.03 0.02 -0.02 -0.03 -0.04 0.04 0.01 0.00 -0.01 15 6 -0.05 0.01 -0.03 0.00 0.00 -0.05 0.02 0.00 0.02 16 6 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 17 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.02 0.04 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.02 0.02 -0.04 0.02 -0.03 0.07 -0.02 25 1 0.00 -0.01 0.04 0.02 -0.02 0.01 -0.05 0.04 0.00 26 1 -0.01 0.00 0.07 0.01 -0.03 0.00 -0.04 0.07 0.05 27 1 0.03 0.00 0.02 0.02 -0.04 -0.02 -0.03 0.10 0.06 28 1 0.27 0.35 0.15 0.08 0.10 0.02 -0.04 -0.06 0.02 29 1 0.45 0.15 -0.02 0.14 0.04 0.00 -0.08 -0.01 0.00 30 1 0.15 0.09 0.04 0.03 0.02 0.01 -0.03 -0.01 0.01 31 1 0.20 -0.01 0.01 -0.19 0.01 -0.01 0.67 -0.04 0.04 32 1 0.00 -0.02 -0.01 -0.06 -0.03 0.02 -0.04 -0.07 -0.11 33 1 0.07 0.08 0.01 -0.03 -0.03 -0.01 -0.31 -0.23 0.04 34 1 0.01 -0.32 -0.06 0.47 -0.15 -0.11 0.11 0.13 0.01 35 1 0.09 -0.27 0.12 0.01 0.02 -0.05 -0.03 0.04 0.00 36 1 0.01 -0.18 0.08 0.07 -0.30 0.12 0.04 -0.09 0.07 37 1 -0.02 0.01 0.06 0.19 -0.29 -0.22 0.10 -0.13 -0.12 38 1 -0.12 0.17 0.14 0.21 -0.31 -0.26 0.05 -0.10 -0.06 39 1 0.02 -0.01 0.00 0.10 0.04 -0.10 -0.13 -0.06 0.13 40 1 -0.20 -0.10 0.19 0.17 0.05 -0.24 0.03 0.00 -0.03 41 1 -0.03 -0.03 0.02 0.02 0.02 -0.10 0.01 0.00 0.05 42 1 -0.04 0.05 0.01 -0.01 -0.05 -0.06 0.03 0.02 0.06 43 1 -0.04 0.05 0.06 0.04 0.01 -0.04 -0.03 0.00 0.03 44 1 0.02 0.00 -0.08 -0.02 0.01 0.01 0.08 -0.04 -0.13 45 1 -0.02 0.01 -0.07 0.02 0.01 0.03 -0.08 0.00 -0.19 46 1 0.01 -0.05 -0.06 -0.01 0.01 0.02 0.05 -0.11 -0.15 47 1 -0.03 -0.03 0.01 0.02 0.00 0.00 -0.12 -0.05 0.03 48 1 -0.01 -0.01 -0.02 0.03 0.00 0.00 -0.12 -0.01 -0.02 49 1 -0.02 -0.02 0.00 0.01 0.02 -0.01 -0.06 -0.11 0.00 50 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 51 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 52 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 53 1 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1399.4148 1418.4564 1430.4781 Red. masses -- 1.3838 1.2942 1.2089 Frc consts -- 1.5967 1.5343 1.4575 IR Inten -- 5.2296 0.7652 5.4389 Dip. str. -- 14.9083 2.1521 15.1682 Rot. str. -- -9.9296 -0.8739 -4.8457 E-M angle -- 105.5353 94.9798 125.3075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 0.02 0.01 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 8 6 0.02 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.05 -0.01 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 -0.08 -0.02 0.08 0.00 0.00 0.00 0.02 0.01 -0.02 15 6 -0.02 -0.02 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.01 0.04 0.01 0.00 -0.02 -0.03 0.03 0.11 17 6 0.00 0.00 0.01 0.01 0.02 0.10 0.00 -0.01 -0.02 18 6 0.01 0.00 0.00 0.07 0.05 0.01 0.04 0.03 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.01 0.03 0.01 25 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 26 1 -0.01 0.02 0.02 0.01 -0.03 -0.02 0.00 -0.02 0.02 27 1 -0.01 0.03 0.02 0.03 -0.02 0.00 0.03 -0.01 0.01 28 1 0.02 0.03 0.03 -0.02 -0.02 -0.05 0.03 0.03 -0.01 29 1 0.08 0.03 -0.01 -0.08 0.01 -0.01 0.04 0.03 -0.01 30 1 -0.01 0.02 0.02 0.00 0.03 0.04 0.03 0.02 0.01 31 1 0.25 -0.01 0.02 -0.32 0.03 -0.02 0.01 0.01 0.00 32 1 -0.03 -0.04 -0.02 0.00 0.03 0.05 0.03 0.02 -0.01 33 1 -0.06 -0.01 0.02 0.09 0.08 -0.02 -0.01 -0.02 0.00 34 1 0.02 -0.24 -0.03 0.00 -0.02 -0.01 -0.05 0.10 0.03 35 1 -0.06 0.19 -0.08 0.01 -0.01 -0.01 0.00 -0.02 0.02 36 1 -0.05 0.29 -0.11 -0.01 0.00 -0.02 0.01 -0.02 0.02 37 1 -0.18 0.25 0.20 -0.01 0.01 0.01 0.02 -0.01 -0.02 38 1 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.04 0.04 0.05 39 1 0.41 0.18 -0.44 0.03 0.01 -0.04 -0.12 -0.02 0.13 40 1 0.16 0.10 -0.20 0.00 0.00 -0.01 -0.05 -0.01 0.10 41 1 -0.04 -0.01 -0.11 -0.01 -0.01 0.07 0.04 0.06 -0.47 42 1 -0.06 -0.05 -0.14 0.02 0.04 0.08 -0.02 -0.29 -0.38 43 1 0.08 -0.01 -0.08 -0.07 -0.01 0.09 0.30 -0.10 -0.40 44 1 0.02 -0.01 -0.04 0.11 0.03 -0.34 -0.04 0.02 0.07 45 1 -0.02 0.01 -0.06 -0.13 0.00 -0.37 0.05 0.03 0.08 46 1 0.02 -0.04 -0.05 0.01 -0.26 -0.31 0.00 0.04 0.05 47 1 -0.04 -0.02 0.01 -0.26 -0.13 0.11 -0.17 -0.10 0.07 48 1 -0.04 0.00 -0.01 -0.32 -0.08 -0.12 -0.23 -0.04 -0.07 49 1 -0.02 -0.04 0.00 -0.20 -0.30 -0.04 -0.13 -0.21 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1436.2129 1476.3791 1485.3084 Red. masses -- 1.2052 1.0808 1.0806 Frc consts -- 1.4647 1.3881 1.4046 IR Inten -- 9.0674 4.5931 1.9518 Dip. str. -- 25.1867 12.4112 5.2425 Rot. str. -- 1.1092 -2.3866 1.3579 E-M angle -- 87.8906 96.6249 75.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 -0.01 0.01 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 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 0.01 0.00 0.00 16 6 -0.01 0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.02 0.08 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 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 -0.01 0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.05 0.05 -0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.21 -0.12 25 1 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.19 -0.05 -0.15 26 1 0.01 0.02 -0.04 0.00 0.00 0.01 -0.04 -0.13 0.18 27 1 -0.05 0.02 0.00 0.01 0.00 0.01 0.19 0.03 0.13 28 1 -0.03 -0.05 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 29 1 -0.01 0.06 -0.02 0.00 0.00 0.00 -0.13 0.45 -0.20 30 1 -0.04 0.02 0.05 0.00 0.00 0.00 -0.09 0.28 0.41 31 1 -0.05 0.01 0.00 0.01 0.00 0.00 0.04 0.00 0.00 32 1 0.00 0.01 0.01 0.00 0.01 0.04 -0.01 0.03 0.11 33 1 0.02 0.01 -0.01 -0.05 0.02 0.00 -0.08 0.09 0.00 34 1 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 0.01 0.18 0.00 -0.20 0.01 0.00 -0.01 36 1 0.00 -0.01 0.00 -0.12 -0.14 -0.17 -0.01 -0.01 -0.01 37 1 0.01 0.00 -0.01 -0.11 -0.11 0.04 0.01 0.01 -0.01 38 1 -0.02 0.02 0.02 0.06 -0.06 0.14 -0.01 0.00 -0.01 39 1 -0.05 -0.01 0.05 -0.01 0.02 0.01 -0.01 0.01 0.01 40 1 -0.02 -0.01 0.04 0.00 0.01 0.02 0.01 0.01 0.00 41 1 0.01 0.03 -0.23 0.00 0.00 0.00 -0.05 -0.03 0.06 42 1 0.01 -0.14 -0.16 0.00 0.00 0.00 -0.07 0.06 0.00 43 1 0.13 -0.07 -0.17 0.00 0.00 0.00 0.02 0.02 -0.03 44 1 0.09 0.03 -0.29 0.00 0.00 0.00 -0.09 0.15 -0.08 45 1 -0.11 0.04 -0.35 0.00 0.00 0.00 0.05 -0.02 0.16 46 1 0.04 -0.25 -0.30 0.00 0.00 0.00 -0.22 -0.03 -0.01 47 1 0.28 0.14 -0.11 0.00 0.00 0.00 0.09 -0.17 0.06 48 1 0.38 0.05 0.09 0.00 0.00 0.00 -0.04 -0.10 -0.12 49 1 0.21 0.34 -0.02 0.00 0.00 0.00 0.06 0.06 0.10 50 1 0.00 0.00 0.00 0.16 -0.15 -0.09 -0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.06 -0.16 0.18 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 -0.22 -0.28 0.44 0.01 0.01 -0.02 53 1 0.00 0.00 0.00 -0.50 -0.24 -0.21 0.02 0.01 0.01 109 110 111 A A A Frequencies -- 1486.9755 1488.8843 1494.7231 Red. masses -- 1.0758 1.0790 1.0971 Frc consts -- 1.4015 1.4093 1.4441 IR Inten -- 0.1007 3.7072 3.1771 Dip. str. -- 0.2702 9.9334 8.4795 Rot. str. -- -0.4297 -8.7441 -9.3517 E-M angle -- 96.9735 136.2854 149.3361 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 -0.01 -0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 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 6 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 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 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 -0.04 0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.03 -0.07 0.01 22 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.03 0.08 0.04 0.12 0.33 0.18 0.00 0.00 0.00 25 1 -0.08 0.02 0.06 -0.30 0.09 0.24 0.00 0.00 0.00 26 1 0.01 0.02 -0.03 0.03 0.09 -0.15 0.00 0.00 0.00 27 1 -0.03 -0.01 -0.03 -0.13 -0.05 -0.11 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 1 -0.03 0.08 -0.03 -0.07 0.30 -0.13 0.00 0.00 0.00 30 1 -0.01 0.05 0.07 -0.05 0.18 0.27 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 32 1 0.01 -0.03 -0.11 0.03 -0.06 -0.26 0.00 0.00 0.00 33 1 0.09 -0.08 0.00 0.15 -0.21 0.01 -0.01 -0.01 0.00 34 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 35 1 -0.17 0.00 0.19 0.03 0.00 -0.04 0.07 0.00 -0.08 36 1 0.12 0.11 0.19 -0.02 -0.02 -0.03 -0.05 -0.05 -0.07 37 1 0.36 0.38 -0.13 -0.11 -0.12 0.04 0.10 0.11 -0.03 38 1 -0.19 0.19 -0.47 0.06 -0.06 0.14 -0.05 0.05 -0.13 39 1 0.07 -0.16 0.00 -0.03 0.06 0.00 0.03 -0.08 0.00 40 1 -0.09 -0.08 -0.12 0.04 0.03 0.04 -0.05 -0.04 -0.06 41 1 0.03 0.01 0.01 -0.06 -0.03 0.01 0.03 0.01 0.01 42 1 0.00 -0.01 -0.01 -0.03 0.04 0.02 0.00 -0.01 -0.01 43 1 0.00 0.03 0.00 0.02 -0.04 -0.01 0.00 0.03 0.00 44 1 0.00 0.02 -0.02 0.03 0.01 -0.09 -0.01 0.01 0.01 45 1 0.00 -0.02 0.03 -0.04 -0.14 0.11 0.01 0.02 0.00 46 1 -0.05 0.00 0.00 -0.19 0.02 0.05 0.01 0.00 -0.01 47 1 -0.03 0.01 0.00 -0.15 0.10 -0.02 0.01 0.00 0.00 48 1 0.03 0.00 0.00 0.12 0.00 0.01 -0.01 0.00 0.00 49 1 -0.01 0.01 -0.04 -0.04 0.01 -0.22 0.00 0.00 0.01 50 1 0.12 -0.13 -0.07 -0.04 0.04 0.02 -0.39 0.44 0.25 51 1 0.05 -0.12 0.14 -0.01 0.03 -0.04 -0.14 0.37 -0.47 52 1 -0.08 -0.09 0.15 0.00 0.01 -0.01 -0.08 -0.11 0.19 53 1 -0.18 -0.07 -0.07 0.01 0.00 0.00 -0.22 -0.12 -0.10 112 113 114 A A A Frequencies -- 1498.8857 1501.3335 1505.7739 Red. masses -- 1.0571 1.0774 1.0677 Frc consts -- 1.3993 1.4308 1.4263 IR Inten -- 2.3560 7.9316 3.8759 Dip. str. -- 6.2706 21.0762 10.2689 Rot. str. -- -2.5044 23.8968 9.8760 E-M angle -- 130.6161 38.4701 59.9887 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 3 6 0.01 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.02 0.03 -0.03 -0.03 -0.01 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 -0.01 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 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.04 13 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.02 0.00 17 6 -0.02 -0.03 0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 18 6 0.00 0.00 -0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 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 -0.01 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.06 0.02 0.03 0.02 0.04 -0.06 -0.17 -0.09 25 1 -0.06 0.02 0.04 -0.02 0.01 0.02 0.15 -0.04 -0.13 26 1 0.02 0.06 -0.10 0.04 0.14 -0.21 0.00 -0.01 0.01 27 1 -0.10 -0.02 -0.07 -0.21 -0.05 -0.15 0.00 0.00 0.00 28 1 0.01 0.00 0.00 0.02 0.02 0.00 0.01 0.01 0.00 29 1 -0.04 0.09 -0.04 -0.03 0.19 -0.08 0.02 0.07 -0.03 30 1 -0.01 0.06 0.08 -0.02 0.11 0.16 -0.01 0.03 0.05 31 1 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 32 1 0.03 -0.05 -0.21 -0.05 0.10 0.40 0.01 -0.02 -0.08 33 1 0.14 -0.17 0.01 -0.28 0.31 -0.02 0.08 -0.05 0.00 34 1 0.01 -0.02 -0.01 0.00 0.03 0.01 0.01 -0.01 0.00 35 1 -0.03 0.00 0.03 0.10 -0.01 -0.11 -0.21 0.01 0.23 36 1 0.02 0.02 0.03 -0.07 -0.07 -0.11 0.15 0.14 0.23 37 1 -0.04 -0.04 0.01 0.08 0.09 -0.03 -0.02 -0.03 0.00 38 1 0.02 -0.02 0.05 -0.04 0.04 -0.11 0.01 -0.02 0.02 39 1 -0.02 0.02 0.01 0.00 -0.03 0.01 -0.14 0.31 0.01 40 1 0.03 0.02 0.01 -0.01 -0.01 -0.02 0.20 0.16 0.23 41 1 0.00 -0.01 0.14 -0.04 -0.03 0.06 -0.27 -0.13 -0.07 42 1 -0.13 0.07 -0.06 -0.09 0.06 -0.04 -0.04 0.13 0.11 43 1 0.03 0.15 -0.06 0.04 0.06 -0.06 0.05 -0.26 -0.02 44 1 -0.21 0.18 0.19 0.04 -0.11 0.11 0.12 -0.18 0.05 45 1 0.21 0.42 -0.10 -0.01 0.04 -0.07 -0.09 -0.10 -0.07 46 1 0.26 -0.11 -0.15 0.18 0.04 0.03 0.11 0.07 0.08 47 1 0.27 -0.04 -0.03 -0.08 0.29 -0.12 -0.02 0.18 -0.08 48 1 -0.22 0.11 0.10 -0.03 0.20 0.24 -0.06 0.14 0.17 49 1 0.03 -0.10 0.38 -0.11 -0.16 -0.05 -0.06 -0.11 0.02 50 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.04 0.05 0.03 51 1 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.04 -0.05 52 1 -0.01 -0.01 0.01 0.03 0.03 -0.06 -0.06 -0.06 0.11 53 1 -0.01 0.00 -0.01 0.07 0.02 0.03 -0.14 -0.05 -0.05 115 116 117 A A A Frequencies -- 1510.3564 1511.1753 1511.8819 Red. masses -- 1.0767 1.0824 1.0640 Frc consts -- 1.4471 1.4564 1.4330 IR Inten -- 3.0606 25.3320 2.5822 Dip. str. -- 8.0842 66.8746 6.8137 Rot. str. -- -9.2825 -16.4438 -9.1538 E-M angle -- 116.6850 111.6025 167.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.02 -0.01 0.01 0.05 0.00 0.00 -0.01 13 6 -0.01 -0.02 0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 14 6 -0.01 -0.05 -0.03 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 0.01 -0.01 0.00 16 6 0.02 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 17 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 18 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 16 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 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.07 0.16 0.10 -0.04 -0.09 -0.07 0.01 0.03 0.01 25 1 -0.15 0.04 0.12 0.08 -0.02 -0.07 -0.02 0.00 0.02 26 1 0.00 0.00 0.00 -0.03 -0.11 0.16 -0.05 -0.15 0.23 27 1 0.00 0.00 0.00 0.16 0.03 0.11 0.23 0.04 0.16 28 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 29 1 0.03 -0.10 0.04 0.01 0.04 -0.02 -0.03 0.04 -0.02 30 1 0.01 -0.06 -0.09 -0.01 0.02 0.03 -0.02 0.02 0.03 31 1 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.05 0.00 0.00 32 1 -0.02 0.03 0.13 0.04 -0.07 -0.30 -0.01 0.00 0.01 33 1 -0.11 0.10 0.00 0.18 -0.26 0.01 0.02 0.01 0.00 34 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 35 1 0.10 -0.01 -0.10 0.30 -0.02 -0.32 -0.08 0.01 0.08 36 1 -0.07 -0.08 -0.10 -0.21 -0.21 -0.31 0.05 0.05 0.08 37 1 0.15 0.17 -0.05 0.13 0.15 -0.04 -0.04 -0.05 0.01 38 1 -0.08 0.07 -0.20 -0.07 0.07 -0.18 0.02 -0.02 0.06 39 1 -0.18 0.41 0.01 0.00 -0.03 0.00 -0.01 -0.01 0.02 40 1 0.25 0.20 0.31 -0.01 -0.01 -0.01 0.01 0.01 -0.02 41 1 -0.20 -0.10 0.02 -0.13 -0.06 -0.05 0.04 0.00 0.20 42 1 -0.11 0.14 0.04 -0.02 0.06 0.05 -0.21 0.08 -0.15 43 1 0.05 -0.10 -0.05 0.03 -0.13 -0.02 0.06 0.28 -0.12 44 1 -0.11 0.14 0.01 0.10 -0.16 0.08 -0.01 -0.08 0.22 45 1 0.09 0.12 0.02 -0.06 -0.04 -0.10 0.06 0.19 -0.17 46 1 -0.02 -0.06 -0.07 0.16 0.06 0.06 0.34 0.00 -0.04 47 1 0.00 -0.21 0.09 -0.01 0.12 -0.05 -0.31 0.08 0.02 48 1 0.07 -0.16 -0.20 -0.02 0.08 0.10 0.25 -0.08 -0.07 49 1 0.08 0.13 -0.03 -0.03 -0.05 0.00 -0.03 0.09 -0.40 50 1 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 0.00 -0.01 52 1 0.01 0.01 -0.02 0.05 0.06 -0.11 -0.01 -0.01 0.02 53 1 0.02 0.01 0.01 0.14 0.04 0.05 -0.03 -0.01 -0.01 118 119 120 A A A Frequencies -- 1518.7244 1522.9131 1525.7667 Red. masses -- 1.0645 1.0748 1.0583 Frc consts -- 1.4466 1.4686 1.4516 IR Inten -- 7.8942 39.4969 3.9840 Dip. str. -- 20.7365 103.4654 10.4169 Rot. str. -- -34.8733 -0.1718 3.9844 E-M angle -- 161.0049 90.1070 74.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.03 0.00 0.01 0.01 3 6 0.01 0.00 0.01 -0.02 0.01 -0.04 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 10 6 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 15 6 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 16 6 -0.02 -0.04 0.01 -0.02 0.00 0.00 -0.03 0.02 -0.01 17 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 18 6 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.02 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.07 -0.17 -0.10 0.10 0.26 0.14 -0.05 -0.12 -0.07 25 1 0.15 -0.04 -0.13 -0.23 0.07 0.18 0.11 -0.03 -0.09 26 1 0.02 0.08 -0.10 -0.07 -0.20 0.30 0.02 0.07 -0.09 27 1 -0.11 -0.02 -0.08 0.30 0.05 0.21 -0.09 -0.02 -0.06 28 1 0.01 0.02 -0.01 -0.02 -0.02 -0.01 0.00 0.01 0.00 29 1 -0.03 -0.05 0.02 -0.03 0.06 -0.03 -0.03 0.12 -0.05 30 1 0.01 -0.02 -0.03 -0.02 0.04 0.06 -0.02 0.07 0.10 31 1 0.02 0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 32 1 0.02 -0.03 -0.13 -0.02 0.03 0.11 0.01 -0.01 -0.04 33 1 0.09 -0.10 0.01 -0.07 0.09 0.00 0.03 -0.03 0.00 34 1 0.00 -0.04 -0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 35 1 0.05 -0.01 -0.04 -0.03 0.00 0.03 0.02 0.00 -0.01 36 1 -0.03 -0.04 -0.04 0.02 0.01 0.03 -0.01 -0.01 -0.02 37 1 0.06 0.06 -0.02 0.01 0.02 0.00 0.01 0.03 0.00 38 1 -0.03 0.03 -0.07 -0.01 0.01 -0.02 -0.01 0.01 -0.03 39 1 -0.12 0.28 0.00 -0.04 0.17 -0.03 -0.01 0.12 -0.04 40 1 0.17 0.14 0.21 0.08 0.07 0.12 0.04 0.04 0.09 41 1 0.36 0.16 0.21 0.27 0.15 -0.06 0.22 0.14 -0.22 42 1 -0.08 -0.12 -0.24 0.22 -0.20 0.02 0.42 -0.26 0.18 43 1 -0.03 0.49 -0.04 -0.12 0.07 0.15 -0.18 -0.19 0.27 44 1 0.04 0.01 -0.14 0.07 -0.09 0.01 -0.17 0.14 0.16 45 1 -0.06 -0.14 0.08 -0.05 -0.06 -0.03 0.17 0.28 -0.01 46 1 -0.18 0.00 0.02 0.04 0.03 0.04 0.15 -0.06 -0.08 47 1 -0.05 0.09 -0.03 0.18 0.12 -0.09 -0.20 0.04 0.02 48 1 0.00 0.05 0.06 -0.12 0.15 0.17 0.12 -0.04 -0.04 49 1 -0.04 -0.05 -0.05 0.00 -0.08 0.21 -0.04 0.02 -0.23 50 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 53 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1533.4719 1728.6018 1743.2381 Red. masses -- 1.0556 8.7187 9.0579 Frc consts -- 1.4625 15.3494 16.2178 IR Inten -- 3.5324 60.3690 53.0243 Dip. str. -- 9.1896 139.3241 121.3459 Rot. str. -- -8.3672 -40.6551 52.7749 E-M angle -- 114.4248 101.9147 75.0907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.36 0.05 -0.19 0.37 -0.05 0.20 2 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.03 0.00 -0.03 3 6 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 4 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.00 5 6 0.03 -0.03 0.00 0.04 -0.01 0.00 -0.04 0.01 -0.01 6 6 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 7 6 -0.01 0.00 0.00 0.37 -0.04 0.14 -0.39 0.04 -0.15 8 6 0.00 0.00 0.00 -0.06 0.01 0.00 0.06 0.00 0.01 9 6 0.00 0.00 0.00 -0.09 0.13 0.45 -0.09 0.11 0.46 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 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 6 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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.03 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.02 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.01 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.06 -0.07 -0.30 0.06 -0.07 -0.30 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 -0.10 -0.04 -0.18 0.06 -0.07 0.13 25 1 0.01 0.00 -0.01 0.05 -0.03 0.04 0.01 0.01 -0.11 26 1 -0.04 -0.10 0.15 0.02 0.03 -0.06 0.01 0.01 -0.05 27 1 0.14 0.04 0.11 -0.08 -0.01 -0.04 -0.04 0.00 -0.03 28 1 0.00 0.02 -0.03 -0.01 -0.04 -0.02 -0.05 -0.06 -0.01 29 1 0.02 -0.13 0.06 0.19 -0.04 0.00 0.17 -0.03 -0.01 30 1 0.01 -0.08 -0.11 -0.03 0.01 0.02 -0.08 0.01 0.03 31 1 0.03 -0.01 0.00 -0.33 0.09 0.15 0.33 -0.08 -0.16 32 1 0.00 0.00 0.00 -0.12 -0.05 -0.02 0.11 0.01 -0.08 33 1 -0.02 0.00 0.00 0.22 -0.05 -0.01 -0.16 -0.06 0.03 34 1 0.00 0.01 0.00 0.02 -0.04 -0.01 0.01 -0.06 0.00 35 1 0.00 0.00 0.00 0.04 -0.03 -0.02 0.04 -0.02 -0.03 36 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.02 -0.02 -0.04 37 1 0.00 0.00 0.00 0.04 0.03 -0.02 0.04 0.03 -0.01 38 1 0.00 0.00 0.00 -0.01 0.01 -0.05 0.00 0.01 -0.05 39 1 0.01 -0.03 0.00 0.02 0.05 -0.03 0.03 0.06 -0.04 40 1 -0.01 -0.01 -0.03 0.02 0.01 0.00 0.02 0.00 0.01 41 1 -0.12 -0.06 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 42 1 -0.06 0.08 0.02 -0.01 0.02 0.02 -0.01 0.01 0.01 43 1 0.03 -0.07 -0.04 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 44 1 -0.24 0.39 -0.17 0.00 0.00 -0.01 0.01 0.00 0.00 45 1 0.17 0.14 0.21 0.01 0.01 0.05 -0.02 -0.02 -0.05 46 1 -0.33 -0.16 -0.17 0.00 0.00 -0.01 -0.01 0.00 0.01 47 1 -0.12 0.36 -0.14 -0.01 -0.01 0.00 0.00 0.00 0.01 48 1 0.05 0.22 0.27 -0.02 0.00 0.00 0.01 -0.01 -0.01 49 1 -0.13 -0.16 -0.14 0.00 -0.01 0.00 0.00 0.01 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 0.00 124 125 126 A A A Frequencies -- 3039.8536 3041.9586 3043.5591 Red. masses -- 1.0658 1.0468 1.0721 Frc consts -- 5.8026 5.7073 5.8513 IR Inten -- 25.1558 9.2522 28.9292 Dip. str. -- 33.0136 12.1338 37.9194 Rot. str. -- 19.0826 5.7038 -21.2519 E-M angle -- 77.1914 71.4695 129.8831 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.05 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.06 -0.01 0.00 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 18 6 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 25 1 0.00 0.00 0.00 -0.05 -0.09 -0.02 0.01 0.01 0.00 26 1 0.01 0.00 0.00 0.04 0.01 0.01 -0.12 -0.04 -0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 28 1 -0.07 0.04 0.01 -0.29 0.19 0.03 0.63 -0.40 -0.05 29 1 0.00 -0.01 -0.02 0.00 -0.02 -0.05 0.00 0.03 0.12 30 1 0.01 -0.07 0.06 0.03 -0.13 0.11 -0.07 0.32 -0.26 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 35 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 -0.02 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 38 1 -0.19 -0.14 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 39 1 0.25 0.07 0.26 -0.02 -0.01 -0.02 0.02 0.01 0.02 40 1 -0.49 0.69 -0.12 0.04 -0.06 0.01 -0.04 0.05 -0.01 41 1 0.06 -0.12 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 42 1 0.04 0.05 -0.03 0.00 0.00 0.00 0.02 0.02 -0.01 43 1 -0.10 -0.01 -0.06 0.00 0.00 0.00 -0.04 0.00 -0.03 44 1 0.01 0.01 0.00 0.08 0.06 0.01 0.07 0.05 0.01 45 1 -0.01 0.01 0.00 -0.19 0.11 0.05 -0.19 0.11 0.05 46 1 0.00 -0.01 0.01 0.02 -0.18 0.13 0.02 -0.18 0.12 47 1 0.00 0.01 0.01 0.02 0.11 0.28 0.01 0.04 0.11 48 1 0.00 0.02 -0.02 -0.01 0.39 -0.33 0.00 0.15 -0.13 49 1 0.02 -0.02 -0.01 0.47 -0.35 -0.12 0.17 -0.12 -0.04 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 -- 3048.3575 3049.7051 3051.3454 Red. masses -- 1.0710 1.0450 1.0456 Frc consts -- 5.8639 5.7267 5.7357 IR Inten -- 31.6383 59.9937 22.7188 Dip. str. -- 41.4052 78.4793 29.7031 Rot. str. -- 6.2175 -51.5404 43.3697 E-M angle -- 85.3280 111.5258 23.9403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.06 -0.03 -0.01 -0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.01 0.00 -0.03 -0.04 17 6 0.01 0.00 -0.01 -0.02 0.00 0.04 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.17 -0.02 0.09 -0.04 -0.01 0.02 0.01 0.00 -0.01 25 1 0.46 0.77 0.22 0.12 0.20 0.06 -0.02 -0.04 -0.01 26 1 -0.13 -0.04 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 27 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 28 1 -0.06 0.04 0.00 0.03 -0.02 0.00 0.08 -0.05 -0.01 29 1 0.00 -0.01 -0.03 0.00 0.02 0.06 0.00 -0.02 -0.05 30 1 0.02 -0.08 0.07 -0.03 0.16 -0.13 0.02 -0.09 0.08 31 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 32 1 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 33 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 34 1 0.00 0.00 0.01 -0.01 0.01 -0.05 -0.05 0.04 -0.28 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 37 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 0.05 38 1 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.10 -0.07 0.00 39 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 40 1 0.01 -0.01 0.00 -0.03 0.04 -0.01 -0.07 0.10 -0.02 41 1 0.00 0.00 0.00 -0.06 0.12 0.00 -0.27 0.52 0.00 42 1 0.00 0.00 0.00 -0.05 -0.06 0.04 -0.20 -0.23 0.14 43 1 0.00 0.00 0.00 0.12 0.01 0.08 0.51 0.03 0.32 44 1 0.06 0.04 0.01 -0.20 -0.15 -0.04 0.04 0.03 0.01 45 1 -0.15 0.09 0.04 0.45 -0.27 -0.13 -0.11 0.07 0.03 46 1 0.01 -0.14 0.10 -0.04 0.44 -0.31 0.01 -0.11 0.08 47 1 0.00 -0.01 -0.03 0.01 0.06 0.14 0.00 -0.01 -0.02 48 1 0.00 -0.01 0.01 -0.01 0.19 -0.16 0.00 -0.03 0.02 49 1 -0.01 0.01 0.00 0.24 -0.17 -0.06 -0.04 0.03 0.01 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 0.01 130 131 132 A A A Frequencies -- 3056.4844 3056.9532 3058.4159 Red. masses -- 1.0696 1.0760 1.0753 Frc consts -- 5.8875 5.9242 5.9263 IR Inten -- 40.0930 36.2789 57.3588 Dip. str. -- 52.3304 47.3449 74.8189 Rot. str. -- -12.8679 31.3755 -11.1917 E-M angle -- 100.6093 65.5898 123.8190 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 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.01 -0.05 0.02 0.00 -0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.03 0.01 -0.01 0.04 -0.01 0.01 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 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 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 26 1 -0.03 -0.01 -0.01 0.12 0.04 0.04 0.06 0.02 0.02 27 1 0.01 0.01 -0.01 -0.03 -0.04 0.04 -0.01 -0.02 0.02 28 1 0.11 -0.07 -0.01 -0.36 0.23 0.03 -0.15 0.09 0.01 29 1 0.00 -0.01 -0.05 0.00 0.05 0.17 0.00 0.02 0.06 30 1 0.03 -0.16 0.13 -0.11 0.54 -0.44 -0.05 0.25 -0.20 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.02 -0.04 0.01 0.02 -0.03 0.01 -0.04 0.07 -0.02 33 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.05 34 1 -0.06 0.05 -0.35 -0.08 0.07 -0.46 0.13 -0.10 0.70 35 1 0.08 0.05 0.05 0.00 0.00 0.00 0.06 0.04 0.05 36 1 -0.20 0.01 0.11 0.00 0.00 0.00 -0.14 0.01 0.07 37 1 -0.20 0.06 -0.26 -0.01 0.00 -0.02 -0.08 0.03 -0.11 38 1 0.62 0.44 -0.02 0.04 0.03 0.00 0.26 0.19 -0.01 39 1 0.03 0.01 0.03 0.01 0.00 0.01 0.04 0.01 0.04 40 1 -0.12 0.16 -0.03 -0.01 0.02 0.00 -0.12 0.17 -0.03 41 1 0.02 -0.05 0.00 0.02 -0.05 0.00 -0.11 0.22 0.00 42 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.07 -0.08 0.05 43 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.15 0.01 0.10 44 1 -0.01 -0.01 0.00 0.03 0.03 0.01 0.02 0.01 0.00 45 1 0.03 -0.02 -0.01 -0.09 0.05 0.03 -0.05 0.03 0.01 46 1 0.00 0.03 -0.02 0.01 -0.09 0.06 0.00 -0.05 0.04 47 1 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.02 48 1 0.00 0.01 -0.01 0.00 -0.04 0.03 0.00 -0.02 0.02 49 1 0.01 -0.01 0.00 -0.04 0.03 0.01 -0.02 0.01 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 51 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 52 1 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 53 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.01 -0.03 133 134 135 A A A Frequencies -- 3067.9224 3070.0083 3072.3348 Red. masses -- 1.0614 1.0572 1.0622 Frc consts -- 5.8858 5.8704 5.9076 IR Inten -- 7.4480 29.1523 18.1282 Dip. str. -- 9.6851 37.8827 23.5393 Rot. str. -- 19.2605 45.5580 -31.2745 E-M angle -- 66.7268 53.3814 134.1782 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 0.00 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 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.03 -0.06 -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 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.02 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 -0.03 0.04 -0.01 -0.01 0.01 0.00 22 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 25 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 26 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 30 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.10 0.17 -0.07 0.14 -0.23 0.09 -0.38 0.66 -0.26 33 1 0.01 0.00 0.13 -0.01 0.00 -0.16 0.03 0.00 0.42 34 1 0.01 -0.01 0.04 0.01 0.00 0.03 -0.01 0.01 -0.06 35 1 -0.45 -0.32 -0.34 0.13 0.09 0.10 0.17 0.12 0.13 36 1 0.49 -0.03 -0.25 -0.13 0.01 0.07 -0.19 0.01 0.10 37 1 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.21 0.15 -0.01 -0.03 -0.02 0.00 -0.06 -0.04 0.00 39 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.05 0.07 -0.01 0.01 -0.01 0.00 0.02 -0.03 0.00 41 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 43 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 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 -0.04 0.10 0.02 -0.20 0.48 0.00 -0.05 0.12 51 1 0.10 -0.07 -0.10 0.38 -0.29 -0.40 0.10 -0.08 -0.11 52 1 -0.16 -0.04 -0.13 -0.24 -0.06 -0.19 -0.07 -0.02 -0.05 53 1 -0.04 -0.09 0.23 -0.04 -0.10 0.25 -0.01 -0.03 0.06 136 137 138 A A A Frequencies -- 3075.0761 3081.7752 3089.2135 Red. masses -- 1.0591 1.0687 1.0953 Frc consts -- 5.9008 5.9803 6.1586 IR Inten -- 51.2806 87.0733 5.7623 Dip. str. -- 66.5280 112.7175 7.4415 Rot. str. -- 8.9553 35.3964 3.1477 E-M angle -- 82.9735 37.9128 85.1477 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 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 0.01 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 6 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 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.05 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 0.01 -0.01 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 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.07 0.12 0.03 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.81 0.24 0.28 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.17 -0.21 0.24 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.17 -0.11 -0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 30 1 0.00 0.00 0.00 0.01 -0.06 0.04 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 32 1 -0.02 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 35 1 -0.11 -0.08 -0.08 0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.09 -0.01 -0.04 0.00 0.00 0.00 0.07 -0.01 -0.04 37 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.20 0.07 -0.27 38 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.06 -0.05 0.01 39 1 0.01 0.00 0.01 0.00 0.00 0.00 0.57 0.20 0.62 40 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.17 -0.26 0.03 41 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.10 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.03 44 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 50 1 0.02 -0.15 0.35 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.20 -0.15 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.40 0.10 0.31 0.00 0.00 0.00 -0.01 0.00 -0.01 53 1 0.10 0.24 -0.60 0.00 0.00 0.01 0.00 -0.01 0.01 139 140 141 A A A Frequencies -- 3103.1407 3108.2925 3109.3499 Red. masses -- 1.1025 1.1013 1.1018 Frc consts -- 6.2548 6.2688 6.2760 IR Inten -- 0.6469 17.5939 58.0928 Dip. str. -- 0.8317 22.5812 74.5349 Rot. str. -- 14.0930 -34.0265 -16.3093 E-M angle -- 21.5527 127.2940 92.2608 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 0.00 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 6 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 0.00 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 -0.07 -0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.00 0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 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 -0.02 0.01 -0.01 0.00 0.00 0.00 17 6 -0.04 0.06 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.01 18 6 0.03 -0.05 0.02 0.00 0.00 0.00 -0.03 0.06 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.32 0.23 0.26 0.01 0.00 0.00 36 1 0.00 0.00 0.00 0.50 -0.04 -0.27 0.01 0.00 0.00 37 1 0.00 0.00 0.00 -0.32 0.12 -0.44 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.11 -0.08 0.01 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.14 -0.05 -0.15 -0.01 0.00 -0.01 40 1 0.00 0.00 0.00 -0.06 0.09 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.06 -0.13 0.00 -0.02 0.03 0.00 42 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 43 1 -0.01 0.00 -0.01 0.13 0.01 0.08 -0.04 0.00 -0.02 44 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.46 -0.26 -0.14 0.00 0.00 0.00 0.38 -0.22 -0.12 46 1 0.03 -0.44 0.31 0.00 0.00 0.00 0.02 -0.36 0.26 47 1 0.01 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 -0.04 48 1 0.00 0.36 -0.32 0.00 0.00 0.00 0.00 -0.43 0.38 49 1 -0.33 0.24 0.09 0.00 0.00 0.00 0.40 -0.29 -0.11 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.05 0.01 0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3112.8196 3120.7041 3123.1414 Red. masses -- 1.1020 1.1032 1.1084 Frc consts -- 6.2915 6.3302 6.3699 IR Inten -- 39.1661 55.2825 0.9303 Dip. str. -- 50.1953 70.6712 1.1884 Rot. str. -- -51.1318 91.0217 -6.7702 E-M angle -- 103.2985 68.3266 126.5757 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 0.00 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 0.01 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 6 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 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.01 0.00 -0.05 -0.01 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.01 14 6 0.01 0.00 0.01 -0.02 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 0.07 -0.04 0.03 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 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 0.01 -0.02 0.00 0.07 22 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 32 1 0.01 -0.01 0.00 -0.03 0.06 -0.02 0.01 -0.02 0.01 33 1 0.00 0.00 0.02 -0.01 0.00 -0.13 0.00 0.00 0.03 34 1 -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.10 0.07 0.08 0.27 0.20 0.23 -0.07 -0.05 -0.05 36 1 0.14 -0.01 -0.08 0.35 -0.03 -0.19 -0.11 0.01 0.06 37 1 -0.01 0.00 -0.01 0.37 -0.14 0.51 -0.06 0.02 -0.09 38 1 0.02 0.01 0.00 0.28 0.21 -0.02 -0.05 -0.04 0.00 39 1 -0.09 -0.03 -0.09 0.15 0.05 0.16 -0.02 -0.01 -0.03 40 1 -0.04 0.06 -0.01 0.06 -0.08 0.01 -0.01 0.01 0.00 41 1 -0.28 0.58 0.01 0.03 -0.06 0.00 0.00 0.01 0.00 42 1 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 -0.58 -0.06 -0.38 0.06 0.01 0.04 -0.01 0.00 -0.01 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.04 -0.08 -0.03 0.21 -0.46 51 1 0.00 0.00 0.00 0.06 -0.05 -0.06 0.32 -0.25 -0.32 52 1 0.02 0.00 0.01 0.10 0.03 0.08 0.42 0.10 0.31 53 1 0.00 0.00 0.00 -0.01 -0.03 0.08 -0.06 -0.14 0.34 145 146 147 A A A Frequencies -- 3128.7344 3137.7207 3142.8987 Red. masses -- 1.0989 1.1095 1.0961 Frc consts -- 6.3379 6.4356 6.3793 IR Inten -- 10.4105 18.1070 8.7390 Dip. str. -- 13.2742 23.0218 11.0928 Rot. str. -- -0.2608 -15.8827 -11.8023 E-M angle -- 90.4679 95.0475 96.8574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.04 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 0.01 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.02 0.03 -0.08 0.00 0.00 0.00 0.00 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 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 0.00 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 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 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 -0.02 0.00 0.06 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.03 -0.01 0.07 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.17 0.00 -0.10 0.00 0.00 0.00 0.37 0.01 -0.22 25 1 0.02 0.04 0.01 0.00 0.00 0.00 0.03 0.05 0.02 26 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.21 -0.06 -0.08 27 1 -0.03 -0.04 0.04 0.00 0.00 0.00 -0.32 -0.43 0.51 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.11 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.00 -0.03 -0.27 0.00 0.00 -0.01 0.00 0.01 0.08 32 1 0.20 -0.35 0.12 0.00 -0.01 0.00 -0.02 0.04 -0.01 33 1 0.05 0.03 0.81 0.00 0.00 0.01 -0.01 0.00 -0.12 34 1 0.02 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.07 0.06 0.06 0.01 0.01 0.01 -0.01 0.00 0.00 36 1 0.07 -0.01 -0.04 0.03 0.00 -0.02 0.00 0.00 0.00 37 1 0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 -0.02 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 43 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.14 0.34 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.06 0.01 50 1 0.00 0.00 0.01 -0.03 0.22 -0.48 0.00 0.00 0.00 51 1 -0.01 0.01 0.01 0.25 -0.20 -0.25 0.00 0.00 0.00 52 1 0.01 0.00 0.01 -0.41 -0.11 -0.30 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.09 0.20 -0.47 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3146.1193 3146.9584 3151.1317 Red. masses -- 1.0963 1.0931 1.0912 Frc consts -- 6.3936 6.3779 6.3841 IR Inten -- 21.6262 33.0055 24.0991 Dip. str. -- 27.4229 41.8410 30.5100 Rot. str. -- -14.7383 -31.7527 -52.7966 E-M angle -- 94.2308 105.2050 117.1571 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 0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.07 8 6 0.00 0.00 -0.01 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 0.00 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 6 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 0.02 0.01 0.00 -0.02 -0.04 0.01 17 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 18 6 0.01 -0.02 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.32 -0.01 0.19 0.03 0.00 -0.02 0.10 0.00 -0.06 25 1 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 26 1 0.12 0.04 0.04 0.00 0.00 0.00 0.06 0.02 0.02 27 1 0.09 0.12 -0.14 -0.01 -0.02 0.02 0.07 0.09 -0.11 28 1 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 29 1 0.01 -0.05 -0.14 -0.03 0.30 0.83 0.00 0.03 0.09 30 1 -0.01 0.03 -0.02 0.04 -0.18 0.13 0.00 -0.02 0.01 31 1 0.00 -0.01 -0.10 0.00 -0.01 -0.05 -0.01 0.11 0.80 32 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.05 -0.09 0.03 33 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.01 0.01 0.21 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.03 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 36 1 0.00 0.00 0.00 0.00 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 0.01 0.00 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 -0.02 0.00 -0.02 0.04 0.00 -0.08 0.13 0.00 42 1 0.00 0.00 0.00 -0.10 -0.11 0.07 0.26 0.29 -0.19 43 1 0.01 0.00 0.01 -0.09 0.00 -0.06 0.08 0.00 0.06 44 1 0.04 0.03 0.01 -0.19 -0.14 -0.05 -0.02 -0.02 -0.01 45 1 0.00 0.00 0.00 -0.05 0.03 0.02 0.00 0.00 0.00 46 1 0.00 0.01 -0.01 0.01 -0.05 0.04 0.00 -0.02 0.01 47 1 0.08 0.30 0.75 0.02 0.07 0.17 0.01 0.03 0.09 48 1 0.00 -0.18 0.14 0.00 -0.05 0.04 0.00 -0.02 0.02 49 1 -0.16 0.11 0.02 -0.03 0.02 0.00 -0.02 0.02 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 -- 3154.4140 3159.3371 3172.8955 Red. masses -- 1.0948 1.0951 1.0917 Frc consts -- 6.4185 6.4403 6.4756 IR Inten -- 21.3306 54.5229 13.4448 Dip. str. -- 26.9769 68.8478 16.9046 Rot. str. -- 16.7688 64.4221 -7.1912 E-M angle -- 81.6699 65.5751 96.6694 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 -0.06 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 8 6 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 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 0.01 0.01 0.00 0.04 0.06 -0.02 0.02 0.03 -0.01 17 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.04 0.00 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.66 0.01 -0.38 -0.06 0.00 0.04 0.00 0.00 0.00 25 1 0.07 0.14 0.05 -0.01 -0.02 -0.01 0.00 0.00 0.00 26 1 0.20 0.06 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.21 0.29 -0.34 -0.01 -0.02 0.02 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.03 -0.08 0.01 -0.07 -0.20 -0.01 0.06 0.17 30 1 0.00 0.02 -0.01 -0.01 0.04 -0.03 0.01 -0.03 0.02 31 1 0.00 -0.01 -0.10 -0.01 0.06 0.44 0.00 0.03 0.21 32 1 -0.03 0.05 -0.01 0.02 -0.04 0.01 0.01 -0.01 0.00 33 1 -0.01 0.00 -0.16 0.01 0.00 0.11 0.00 0.00 0.03 34 1 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.01 35 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.03 -0.04 0.00 0.12 -0.21 0.00 0.04 -0.07 0.00 42 1 -0.08 -0.09 0.06 -0.43 -0.47 0.31 -0.22 -0.24 0.15 43 1 -0.02 0.00 -0.02 -0.12 0.00 -0.09 -0.06 0.00 -0.04 44 1 -0.01 -0.01 0.00 -0.29 -0.22 -0.07 0.66 0.50 0.17 45 1 -0.01 0.00 0.00 -0.06 0.05 0.02 0.14 -0.09 -0.04 46 1 0.00 0.00 0.00 0.01 -0.07 0.05 -0.02 0.14 -0.10 47 1 0.02 0.06 0.14 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.03 0.02 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 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 16 and mass 31.97207 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 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 -- 3568.06534******************** X 0.99996 0.00476 -0.00728 Y -0.00472 0.99998 0.00494 Z 0.00730 -0.00491 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02427 0.00711 0.00672 Rotational constants (GHZ): 0.50580 0.14816 0.14002 Zero-point vibrational energy 1227874.7 (Joules/Mol) 293.46910 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.13 93.40 120.08 151.14 205.38 (Kelvin) 231.53 243.45 257.05 279.05 301.31 315.63 324.50 358.53 363.12 394.17 401.05 423.78 448.65 455.76 468.14 476.52 486.86 492.57 531.61 539.68 558.18 589.85 605.18 627.39 647.74 673.94 695.01 723.48 745.30 785.50 821.65 838.44 891.77 929.46 968.71 977.18 1000.28 1004.02 1064.61 1101.33 1123.23 1141.01 1160.27 1163.17 1242.13 1250.88 1261.90 1271.18 1299.10 1310.40 1337.52 1360.50 1378.98 1384.39 1397.46 1407.56 1419.16 1431.15 1437.87 1455.49 1471.61 1485.10 1498.05 1507.04 1540.22 1561.95 1568.39 1591.85 1620.21 1632.50 1643.33 1670.28 1686.20 1696.41 1699.08 1714.08 1729.03 1758.44 1783.19 1791.74 1813.99 1821.03 1842.18 1845.74 1855.88 1872.14 1881.89 1891.93 1905.46 1914.09 1936.09 1937.57 1969.10 1980.13 1986.01 1995.79 2008.57 2013.44 2040.84 2058.14 2066.39 2124.18 2137.02 2139.42 2142.17 2150.57 2156.56 2160.08 2166.47 2173.06 2174.24 2175.26 2185.10 2191.13 2195.24 2206.32 2487.07 2508.13 4373.67 4376.69 4379.00 4385.90 4387.84 4390.20 4397.59 4398.27 4400.37 4414.05 4417.05 4420.40 4424.34 4433.98 4444.68 4464.72 4472.13 4473.66 4478.65 4489.99 4493.50 4501.55 4514.47 4521.92 4526.56 4527.77 4533.77 4538.49 4545.58 4565.08 Zero-point correction= 0.467673 (Hartree/Particle) Thermal correction to Energy= 0.489248 Thermal correction to Enthalpy= 0.490192 Thermal correction to Gibbs Free Energy= 0.420583 Sum of electronic and zero-point Energies= -1651.410650 Sum of electronic and thermal Energies= -1651.389074 Sum of electronic and thermal Enthalpies= -1651.388130 Sum of electronic and thermal Free Energies= -1651.457739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.008 91.236 146.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.681 Vibrational 305.230 85.274 68.369 Vibration 1 0.595 1.980 5.045 Vibration 2 0.597 1.971 4.302 Vibration 3 0.600 1.961 3.808 Vibration 4 0.605 1.945 3.358 Vibration 5 0.616 1.910 2.767 Vibration 6 0.622 1.890 2.539 Vibration 7 0.625 1.880 2.444 Vibration 8 0.629 1.869 2.342 Vibration 9 0.635 1.848 2.190 Vibration 10 0.642 1.826 2.049 Vibration 11 0.647 1.812 1.964 Vibration 12 0.650 1.802 1.914 Vibration 13 0.662 1.764 1.736 Vibration 14 0.664 1.759 1.714 Vibration 15 0.676 1.721 1.571 Vibration 16 0.679 1.713 1.541 Vibration 17 0.689 1.684 1.448 Vibration 18 0.700 1.651 1.353 Vibration 19 0.704 1.642 1.327 Vibration 20 0.709 1.625 1.283 Vibration 21 0.714 1.613 1.254 Vibration 22 0.719 1.599 1.220 Vibration 23 0.721 1.591 1.201 Vibration 24 0.742 1.535 1.082 Vibration 25 0.746 1.523 1.059 Vibration 26 0.756 1.496 1.008 Vibration 27 0.774 1.449 0.927 Vibration 28 0.783 1.425 0.890 Vibration 29 0.797 1.392 0.839 Vibration 30 0.809 1.360 0.795 Vibration 31 0.826 1.320 0.742 Vibration 32 0.839 1.288 0.702 Vibration 33 0.858 1.244 0.651 Vibration 34 0.873 1.210 0.615 Vibration 35 0.901 1.149 0.553 Vibration 36 0.927 1.094 0.502 Vibration 37 0.940 1.069 0.480 Vibration 38 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.351129-193 -193.454533 -445.445523 Total V=0 0.456624D+22 21.659558 49.872976 Vib (Bot) 0.160909-208 -208.793420 -480.764617 Vib (Bot) 1 0.463985D+01 0.666504 1.534682 Vib (Bot) 2 0.317917D+01 0.502313 1.156619 Vib (Bot) 3 0.246621D+01 0.392030 0.902682 Vib (Bot) 4 0.195169D+01 0.290410 0.668694 Vib (Bot) 5 0.142342D+01 0.153332 0.353060 Vib (Bot) 6 0.125596D+01 0.098975 0.227899 Vib (Bot) 7 0.119134D+01 0.076034 0.175075 Vib (Bot) 8 0.112473D+01 0.051049 0.117544 Vib (Bot) 9 0.103041D+01 0.013009 0.029955 Vib (Bot) 10 0.948625D+00 -0.022906 -0.052742 Vib (Bot) 11 0.901909D+00 -0.044837 -0.103241 Vib (Bot) 12 0.874981D+00 -0.058002 -0.133553 Vib (Bot) 13 0.783525D+00 -0.105947 -0.243953 Vib (Bot) 14 0.772455D+00 -0.112127 -0.258182 Vib (Bot) 15 0.704001D+00 -0.152427 -0.350976 Vib (Bot) 16 0.690191D+00 -0.161030 -0.370786 Vib (Bot) 17 0.647640D+00 -0.188666 -0.434420 Vib (Bot) 18 0.605765D+00 -0.217696 -0.501264 Vib (Bot) 19 0.594576D+00 -0.225793 -0.519907 Vib (Bot) 20 0.575883D+00 -0.239666 -0.551851 Vib (Bot) 21 0.563742D+00 -0.248920 -0.573159 Vib (Bot) 22 0.549305D+00 -0.260187 -0.599102 Vib (Bot) 23 0.541574D+00 -0.266342 -0.613275 Vib (Bot) 24 0.492906D+00 -0.307236 -0.707437 Vib (Bot) 25 0.483672D+00 -0.315449 -0.726349 Vib (Bot) 26 0.463438D+00 -0.334009 -0.769084 Vib (Bot) 27 0.431563D+00 -0.364955 -0.840341 Vib (Bot) 28 0.417255D+00 -0.379598 -0.874057 Vib (Bot) 29 0.397683D+00 -0.400463 -0.922101 Vib (Bot) 30 0.380853D+00 -0.419243 -0.965342 Vib (Bot) 31 0.360578D+00 -0.443000 -1.020046 Vib (Bot) 32 0.345313D+00 -0.461787 -1.063303 Vib (Bot) 33 0.326019D+00 -0.486757 -1.120800 Vib (Bot) 34 0.312172D+00 -0.505606 -1.164201 Vib (Bot) 35 0.288564D+00 -0.539758 -1.242839 Vib (Bot) 36 0.269215D+00 -0.569902 -1.312247 Vib (Bot) 37 0.260770D+00 -0.583743 -1.344118 Vib (Bot) 38 0.235989D+00 -0.627109 -1.443972 Vib (V=0) 0.209253D+07 6.320671 14.553882 Vib (V=0) 1 0.516671D+01 0.713214 1.642237 Vib (V=0) 2 0.371825D+01 0.570338 1.313252 Vib (V=0) 3 0.301638D+01 0.479487 1.104059 Vib (V=0) 4 0.251472D+01 0.400489 0.922160 Vib (V=0) 5 0.200868D+01 0.302911 0.697477 Vib (V=0) 6 0.185183D+01 0.267600 0.616172 Vib (V=0) 7 0.179201D+01 0.253340 0.583336 Vib (V=0) 8 0.173086D+01 0.238262 0.548619 Vib (V=0) 9 0.164531D+01 0.216248 0.497930 Vib (V=0) 10 0.157233D+01 0.196543 0.452558 Vib (V=0) 11 0.153123D+01 0.185041 0.426073 Vib (V=0) 12 0.150777D+01 0.178334 0.410629 Vib (V=0) 13 0.142947D+01 0.155174 0.357302 Vib (V=0) 14 0.142016D+01 0.152336 0.350766 Vib (V=0) 15 0.136349D+01 0.134652 0.310049 Vib (V=0) 16 0.135227D+01 0.131063 0.301785 Vib (V=0) 17 0.131819D+01 0.119979 0.276261 Vib (V=0) 18 0.128546D+01 0.109059 0.251118 Vib (V=0) 19 0.127687D+01 0.106145 0.244409 Vib (V=0) 20 0.126265D+01 0.101284 0.233216 Vib (V=0) 21 0.125353D+01 0.098134 0.225962 Vib (V=0) 22 0.124279D+01 0.094397 0.217358 Vib (V=0) 23 0.123709D+01 0.092402 0.212762 Vib (V=0) 24 0.120211D+01 0.079944 0.184077 Vib (V=0) 25 0.119566D+01 0.077607 0.178696 Vib (V=0) 26 0.118174D+01 0.072523 0.166991 Vib (V=0) 27 0.116049D+01 0.064641 0.148842 Vib (V=0) 28 0.115123D+01 0.061163 0.140832 Vib (V=0) 29 0.113887D+01 0.056473 0.130034 Vib (V=0) 30 0.112853D+01 0.052513 0.120915 Vib (V=0) 31 0.111645D+01 0.047841 0.110158 Vib (V=0) 32 0.110765D+01 0.044403 0.102243 Vib (V=0) 33 0.109690D+01 0.040167 0.092487 Vib (V=0) 34 0.108945D+01 0.037207 0.085673 Vib (V=0) 35 0.107729D+01 0.032334 0.074453 Vib (V=0) 36 0.106787D+01 0.028518 0.065666 Vib (V=0) 37 0.106392D+01 0.026907 0.061956 Vib (V=0) 38 0.105289D+01 0.022384 0.051542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.847241D+07 6.928007 15.952325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001844 0.000006817 0.000010021 2 6 -0.000005542 0.000002009 0.000005511 3 6 -0.000009300 0.000003087 -0.000000005 4 6 -0.000005281 0.000002973 0.000009391 5 6 0.000001074 0.000009738 0.000002651 6 6 -0.000003829 0.000000887 0.000007451 7 6 -0.000001251 -0.000001144 0.000005143 8 6 0.000008415 -0.000005323 -0.000005868 9 6 -0.000006378 -0.000002185 -0.000000308 10 6 0.000001789 0.000004981 -0.000006972 11 6 0.000009560 -0.000005973 -0.000005469 12 6 -0.000004908 -0.000009223 -0.000003737 13 6 -0.000006872 -0.000002859 -0.000003499 14 6 -0.000003284 0.000001752 0.000005199 15 6 0.000006052 -0.000001423 0.000006955 16 6 0.000003152 0.000007361 0.000004363 17 6 0.000008594 0.000009890 0.000013783 18 6 0.000001858 0.000010701 0.000012827 19 8 -0.000009660 -0.000000732 -0.000001110 20 16 -0.000004690 -0.000016530 -0.000020489 21 6 0.000007839 -0.000009165 -0.000016902 22 6 0.000011416 -0.000017066 -0.000014031 23 16 -0.000003441 -0.000004017 -0.000013180 24 1 -0.000007481 -0.000001199 0.000001976 25 1 -0.000002422 -0.000000003 0.000004037 26 1 -0.000008984 0.000005225 0.000006176 27 1 -0.000012284 -0.000000589 0.000004608 28 1 -0.000006053 0.000007846 0.000010421 29 1 -0.000004228 0.000007818 0.000007931 30 1 -0.000010691 0.000004448 0.000009120 31 1 0.000007756 0.000002791 0.000004443 32 1 0.000005849 -0.000002660 -0.000007787 33 1 0.000001133 -0.000003962 -0.000002752 34 1 0.000005755 -0.000000170 -0.000006702 35 1 -0.000004132 -0.000008970 -0.000006970 36 1 -0.000000063 -0.000008900 -0.000010376 37 1 -0.000009065 -0.000006897 -0.000003520 38 1 -0.000005363 -0.000008715 -0.000005518 39 1 -0.000002171 0.000001461 -0.000003317 40 1 -0.000006709 -0.000000248 0.000000878 41 1 0.000001591 0.000004201 0.000005672 42 1 0.000007703 0.000007749 -0.000000252 43 1 0.000005952 0.000002882 -0.000001176 44 1 0.000003714 0.000010161 0.000008328 45 1 0.000004484 0.000012783 0.000012502 46 1 0.000008358 0.000010741 0.000009311 47 1 -0.000002466 0.000008849 0.000011456 48 1 0.000004002 0.000010525 0.000010890 49 1 0.000000363 0.000013360 0.000012990 50 1 0.000012539 -0.000010746 -0.000011351 51 1 0.000007014 -0.000014378 -0.000017889 52 1 0.000006420 -0.000014223 -0.000015477 53 1 0.000002325 -0.000013737 -0.000019377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020489 RMS 0.000007910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014663 RMS 0.000002403 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 --- 0.00180 0.00232 0.00272 0.00311 0.00335 Eigenvalues --- 0.00506 0.00663 0.00774 0.00942 0.01035 Eigenvalues --- 0.01093 0.01285 0.01851 0.01989 0.02230 Eigenvalues --- 0.02324 0.02542 0.02884 0.03204 0.03305 Eigenvalues --- 0.03709 0.03755 0.03784 0.03842 0.03955 Eigenvalues --- 0.04005 0.04039 0.04088 0.04117 0.04179 Eigenvalues --- 0.04269 0.04292 0.04334 0.04453 0.04501 Eigenvalues --- 0.04542 0.04580 0.04623 0.04739 0.04761 Eigenvalues --- 0.04822 0.04917 0.04925 0.05023 0.05098 Eigenvalues --- 0.05157 0.05396 0.05637 0.05749 0.06007 Eigenvalues --- 0.06442 0.06797 0.07010 0.07079 0.07172 Eigenvalues --- 0.07259 0.07287 0.07501 0.07690 0.07757 Eigenvalues --- 0.07891 0.08176 0.08205 0.08346 0.08759 Eigenvalues --- 0.08967 0.09321 0.09423 0.09791 0.09962 Eigenvalues --- 0.10234 0.10334 0.10533 0.10967 0.11165 Eigenvalues --- 0.11871 0.11969 0.12192 0.12398 0.12826 Eigenvalues --- 0.13146 0.14157 0.14353 0.14623 0.14833 Eigenvalues --- 0.15222 0.15385 0.16120 0.16381 0.16676 Eigenvalues --- 0.17160 0.17347 0.17512 0.18272 0.18511 Eigenvalues --- 0.19511 0.20200 0.20977 0.21144 0.21662 Eigenvalues --- 0.22214 0.22645 0.22955 0.23826 0.23974 Eigenvalues --- 0.24124 0.25017 0.25525 0.25615 0.26601 Eigenvalues --- 0.26821 0.27301 0.27920 0.28038 0.28809 Eigenvalues --- 0.29178 0.29772 0.31133 0.31888 0.32885 Eigenvalues --- 0.32931 0.33053 0.33166 0.33196 0.33305 Eigenvalues --- 0.33423 0.33546 0.33584 0.33655 0.33727 Eigenvalues --- 0.33733 0.33885 0.33911 0.33932 0.33974 Eigenvalues --- 0.34082 0.34151 0.34171 0.34264 0.34295 Eigenvalues --- 0.34357 0.34481 0.34670 0.34917 0.35154 Eigenvalues --- 0.35195 0.35333 0.35402 0.35538 0.40106 Eigenvalues --- 0.43975 0.59341 0.80214 Angle between quadratic step and forces= 70.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014891 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87000 0.00000 0.00000 0.00000 0.00000 2.87000 R2 2.88355 -0.00001 0.00000 -0.00002 -0.00002 2.88353 R3 2.53356 0.00000 0.00000 0.00000 0.00000 2.53355 R4 2.94828 0.00000 0.00000 0.00001 0.00001 2.94829 R5 2.05780 0.00000 0.00000 -0.00001 -0.00001 2.05780 R6 2.07177 0.00000 0.00000 0.00001 0.00001 2.07177 R7 2.93045 0.00000 0.00000 -0.00001 -0.00001 2.93044 R8 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 R9 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R10 2.97444 0.00001 0.00000 0.00001 0.00001 2.97445 R11 2.95767 0.00000 0.00000 0.00000 0.00000 2.95767 R12 2.07286 0.00000 0.00000 0.00000 0.00000 2.07286 R13 2.89332 0.00000 0.00000 0.00000 0.00000 2.89331 R14 2.92664 0.00000 0.00000 0.00000 0.00000 2.92664 R15 2.92000 0.00000 0.00000 0.00000 0.00000 2.92001 R16 2.05857 0.00000 0.00000 0.00001 0.00001 2.05857 R17 2.07264 0.00000 0.00000 0.00000 0.00000 2.07263 R18 2.83320 0.00001 0.00000 0.00001 0.00001 2.83321 R19 2.05666 0.00000 0.00000 0.00000 0.00000 2.05666 R20 2.95536 0.00001 0.00000 0.00002 0.00002 2.95537 R21 2.06654 0.00000 0.00000 -0.00001 -0.00001 2.06653 R22 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R23 2.93935 0.00001 0.00000 0.00003 0.00003 2.93937 R24 2.31637 0.00000 0.00000 0.00000 0.00000 2.31637 R25 2.96004 -0.00001 0.00000 -0.00001 -0.00001 2.96003 R26 3.03300 -0.00001 0.00000 -0.00004 -0.00004 3.03296 R27 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 R28 2.90327 -0.00001 0.00000 -0.00002 -0.00002 2.90325 R29 3.58702 -0.00001 0.00000 -0.00010 -0.00010 3.58692 R30 3.53459 0.00000 0.00000 0.00003 0.00003 3.53462 R31 2.91590 0.00000 0.00000 -0.00001 -0.00001 2.91589 R32 2.06738 0.00000 0.00000 0.00001 0.00001 2.06738 R33 2.06577 0.00000 0.00000 0.00001 0.00001 2.06578 R34 2.90473 0.00000 0.00000 0.00001 0.00001 2.90474 R35 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R36 2.06973 0.00000 0.00000 0.00000 0.00000 2.06972 R37 2.95057 0.00000 0.00000 0.00001 0.00001 2.95057 R38 2.06599 0.00000 0.00000 0.00001 0.00001 2.06600 R39 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R40 2.90949 0.00000 0.00000 0.00001 0.00001 2.90950 R41 2.06835 0.00000 0.00000 0.00000 0.00000 2.06835 R42 2.06013 -0.00001 0.00000 -0.00001 -0.00001 2.06012 R43 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R44 2.05702 0.00000 0.00000 0.00001 0.00001 2.05703 R45 2.06969 0.00000 0.00000 0.00000 0.00000 2.06969 R46 2.06965 0.00000 0.00000 0.00000 0.00000 2.06965 R47 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R48 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R49 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R50 3.48095 0.00000 0.00000 0.00000 0.00000 3.48095 R51 2.88018 0.00000 0.00000 -0.00001 -0.00001 2.88017 R52 2.06443 0.00000 0.00000 0.00001 0.00001 2.06443 R53 2.06731 0.00000 0.00000 0.00000 0.00000 2.06730 R54 3.45071 0.00000 0.00000 0.00002 0.00002 3.45073 R55 2.06669 0.00000 0.00000 0.00000 0.00000 2.06669 R56 2.06597 0.00000 0.00000 0.00001 0.00001 2.06598 A1 1.85840 0.00000 0.00000 0.00000 0.00000 1.85840 A2 2.21485 0.00000 0.00000 0.00002 0.00002 2.21487 A3 2.15221 0.00000 0.00000 -0.00003 -0.00003 2.15218 A4 1.80624 0.00000 0.00000 0.00001 0.00001 1.80625 A5 1.96631 0.00000 0.00000 -0.00002 -0.00002 1.96629 A6 1.92094 0.00000 0.00000 0.00001 0.00001 1.92096 A7 1.95347 0.00000 0.00000 0.00000 0.00000 1.95347 A8 1.94830 0.00000 0.00000 0.00000 0.00000 1.94830 A9 1.86991 0.00000 0.00000 0.00000 0.00000 1.86991 A10 1.81334 0.00000 0.00000 -0.00001 -0.00001 1.81333 A11 1.94680 0.00000 0.00000 0.00000 0.00000 1.94680 A12 1.94476 0.00000 0.00000 0.00002 0.00002 1.94478 A13 1.92436 0.00000 0.00000 0.00000 0.00000 1.92436 A14 1.95111 0.00000 0.00000 0.00001 0.00001 1.95113 A15 1.88402 0.00000 0.00000 -0.00002 -0.00002 1.88400 A16 1.79045 0.00000 0.00000 0.00002 0.00002 1.79047 A17 1.95064 0.00000 0.00000 0.00000 0.00000 1.95064 A18 1.95450 0.00000 0.00000 -0.00001 -0.00001 1.95449 A19 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A20 1.92520 0.00000 0.00000 0.00001 0.00001 1.92521 A21 1.86273 0.00000 0.00000 -0.00001 -0.00001 1.86272 A22 1.66125 0.00000 0.00000 0.00001 0.00001 1.66126 A23 2.03897 0.00000 0.00000 -0.00003 -0.00003 2.03894 A24 1.97149 0.00000 0.00000 0.00000 0.00000 1.97148 A25 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A26 1.93056 0.00000 0.00000 0.00001 0.00001 1.93057 A27 1.86166 0.00000 0.00000 -0.00001 -0.00001 1.86165 A28 2.04763 0.00000 0.00000 0.00002 0.00002 2.04765 A29 1.91341 0.00000 0.00000 0.00000 0.00000 1.91341 A30 1.85795 0.00000 0.00000 -0.00001 -0.00001 1.85794 A31 1.95044 0.00000 0.00000 -0.00001 -0.00001 1.95044 A32 1.81687 0.00000 0.00000 0.00000 0.00000 1.81688 A33 1.86383 0.00000 0.00000 -0.00001 -0.00001 1.86382 A34 2.21695 0.00000 0.00000 0.00001 0.00001 2.21696 A35 2.05797 0.00000 0.00000 -0.00001 -0.00001 2.05796 A36 1.99709 0.00000 0.00000 -0.00001 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-0.00002 -0.00002 1.89314 A56 1.94988 0.00000 0.00000 -0.00002 -0.00002 1.94986 A57 1.83078 0.00001 0.00000 0.00005 0.00005 1.83084 A58 1.97810 -0.00001 0.00000 -0.00003 -0.00003 1.97807 A59 1.86218 0.00000 0.00000 0.00002 0.00002 1.86220 A60 1.91744 0.00000 0.00000 -0.00002 -0.00002 1.91742 A61 1.90432 0.00000 0.00000 0.00002 0.00002 1.90434 A62 1.93090 0.00000 0.00000 0.00001 0.00001 1.93092 A63 1.86627 0.00000 0.00000 0.00000 0.00000 1.86627 A64 1.98030 0.00000 0.00000 0.00000 0.00000 1.98029 A65 1.88981 0.00000 0.00000 0.00000 0.00000 1.88980 A66 1.91678 0.00000 0.00000 -0.00002 -0.00002 1.91676 A67 1.92227 0.00000 0.00000 0.00001 0.00001 1.92228 A68 1.88084 0.00000 0.00000 0.00001 0.00001 1.88086 A69 1.87093 0.00000 0.00000 0.00000 0.00000 1.87093 A70 2.02689 0.00000 0.00000 0.00001 0.00001 2.02690 A71 1.90612 0.00000 0.00000 0.00000 0.00000 1.90612 A72 1.91710 0.00000 0.00000 -0.00001 -0.00001 1.91708 A73 1.86808 0.00000 0.00000 0.00001 0.00001 1.86809 A74 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A75 1.84187 0.00000 0.00000 -0.00002 -0.00002 1.84185 A76 1.95951 0.00000 0.00000 0.00002 0.00002 1.95954 A77 1.81198 0.00000 0.00000 0.00001 0.00001 1.81199 A78 1.99419 0.00000 0.00000 0.00002 0.00002 1.99421 A79 1.95551 0.00000 0.00000 -0.00001 -0.00001 1.95550 A80 1.88600 0.00000 0.00000 -0.00001 -0.00001 1.88600 A81 1.85438 0.00000 0.00000 -0.00004 -0.00004 1.85434 A82 1.95132 0.00000 0.00000 -0.00001 -0.00001 1.95131 A83 1.96298 0.00000 0.00000 0.00001 0.00001 1.96299 A84 1.90844 0.00000 0.00000 -0.00001 -0.00001 1.90843 A85 1.89264 0.00000 0.00000 0.00001 0.00001 1.89265 A86 1.87164 0.00000 0.00000 0.00000 0.00000 1.87163 A87 1.87300 0.00000 0.00000 0.00001 0.00001 1.87301 A88 1.98138 0.00000 0.00000 0.00001 0.00001 1.98139 A89 1.91693 0.00000 0.00000 -0.00001 -0.00001 1.91692 A90 1.93062 0.00000 0.00000 0.00000 0.00000 1.93062 A91 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 A92 1.87775 0.00000 0.00000 0.00000 0.00000 1.87774 A93 1.87729 0.00000 0.00000 0.00000 0.00000 1.87729 A94 1.98423 0.00000 0.00000 0.00001 0.00001 1.98424 A95 1.91579 0.00000 0.00000 0.00000 0.00000 1.91580 A96 1.92412 0.00000 0.00000 -0.00001 -0.00001 1.92411 A97 1.87442 0.00000 0.00000 -0.00001 -0.00001 1.87441 A98 1.87990 0.00000 0.00000 0.00000 0.00000 1.87990 A99 1.88198 0.00000 0.00000 0.00000 0.00000 1.88198 A100 1.72745 0.00000 0.00000 0.00000 0.00000 1.72744 A101 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90512 A102 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A103 1.88013 0.00000 0.00000 -0.00001 -0.00001 1.88012 A104 1.93022 0.00000 0.00000 0.00002 0.00002 1.93024 A105 1.94224 0.00000 0.00000 0.00002 0.00002 1.94226 A106 1.90340 0.00000 0.00000 0.00000 0.00000 1.90340 A107 1.87384 0.00000 0.00000 -0.00002 -0.00002 1.87382 A108 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A109 1.94360 0.00000 0.00000 0.00004 0.00004 1.94364 A110 1.88056 0.00000 0.00000 -0.00003 -0.00003 1.88053 A111 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A112 1.89723 0.00000 0.00000 0.00000 0.00000 1.89723 A113 1.65530 -0.00001 0.00000 -0.00002 -0.00002 1.65528 D1 0.51751 0.00000 0.00000 0.00001 0.00001 0.51752 D2 2.63081 0.00000 0.00000 0.00001 0.00001 2.63082 D3 -1.56670 0.00000 0.00000 0.00000 0.00000 -1.56670 D4 -2.27106 0.00000 0.00000 0.00006 0.00006 -2.27100 D5 -0.15776 0.00000 0.00000 0.00006 0.00006 -0.15770 D6 1.92792 0.00000 0.00000 0.00005 0.00005 1.92797 D7 -0.85894 0.00000 0.00000 0.00002 0.00002 -0.85893 D8 -2.96626 0.00000 0.00000 0.00000 0.00000 -2.96626 D9 1.14787 0.00000 0.00000 0.00004 0.00004 1.14790 D10 1.94546 0.00000 0.00000 -0.00002 -0.00002 1.94544 D11 -0.16185 0.00000 0.00000 -0.00004 -0.00004 -0.16189 D12 -2.33092 0.00000 0.00000 0.00000 0.00000 -2.33092 D13 0.10242 0.00000 0.00000 0.00001 0.00001 0.10243 D14 3.07419 0.00000 0.00000 0.00002 0.00002 3.07420 D15 -2.63123 0.00000 0.00000 0.00007 0.00007 -2.63116 D16 0.34054 0.00000 0.00000 0.00007 0.00007 0.34061 D17 0.06411 0.00000 0.00000 -0.00003 -0.00003 0.06408 D18 -2.00865 0.00000 0.00000 -0.00002 -0.00002 -2.00867 D19 2.16764 0.00000 0.00000 -0.00001 -0.00001 2.16763 D20 -2.05784 0.00000 0.00000 -0.00001 -0.00001 -2.05785 D21 2.15259 0.00000 0.00000 -0.00001 -0.00001 2.15258 D22 0.04569 0.00000 0.00000 0.00000 0.00000 0.04570 D23 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 D24 0.05667 0.00000 0.00000 0.00000 0.00000 0.05667 D25 -2.05023 0.00000 0.00000 0.00001 0.00001 -2.05021 D26 -0.59652 0.00000 0.00000 0.00004 0.00004 -0.59648 D27 1.53345 0.00000 0.00000 0.00004 0.00004 1.53349 D28 -2.66068 0.00000 0.00000 0.00002 0.00002 -2.66066 D29 1.49157 0.00000 0.00000 0.00003 0.00003 1.49160 D30 -2.66165 0.00000 0.00000 0.00004 0.00004 -2.66161 D31 -0.57259 0.00000 0.00000 0.00001 0.00001 -0.57258 D32 -2.69576 0.00000 0.00000 0.00002 0.00002 -2.69575 D33 -0.56579 0.00000 0.00000 0.00002 0.00002 -0.56577 D34 1.52326 0.00000 0.00000 0.00000 0.00000 1.52326 D35 0.87311 0.00000 0.00000 -0.00003 -0.00003 0.87308 D36 3.01297 0.00000 0.00000 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0.00000 0.00002 0.00002 0.00665 D74 -2.95708 0.00000 0.00000 -0.00001 -0.00001 -2.95709 D75 2.01184 0.00000 0.00000 0.00001 0.00001 2.01185 D76 -0.95187 0.00000 0.00000 -0.00001 -0.00001 -0.95189 D77 2.06568 0.00000 0.00000 0.00003 0.00003 2.06571 D78 -2.15157 0.00000 0.00000 0.00000 0.00000 -2.15157 D79 -0.06892 0.00000 0.00000 0.00000 0.00000 -0.06892 D80 -0.91114 0.00000 0.00000 0.00003 0.00003 -0.91112 D81 1.15480 0.00000 0.00000 0.00000 0.00000 1.15479 D82 -3.04574 0.00000 0.00000 0.00000 0.00000 -3.04574 D83 -3.05571 0.00000 0.00000 -0.00009 -0.00009 -3.05580 D84 -0.78484 0.00000 0.00000 -0.00012 -0.00012 -0.78496 D85 1.22335 0.00000 0.00000 -0.00010 -0.00010 1.22324 D86 1.12348 0.00000 0.00000 -0.00007 -0.00007 1.12341 D87 -2.88884 0.00000 0.00000 -0.00009 -0.00009 -2.88893 D88 -0.88065 0.00000 0.00000 -0.00008 -0.00008 -0.88073 D89 -0.91415 0.00000 0.00000 -0.00007 -0.00007 -0.91421 D90 1.35672 0.00000 0.00000 -0.00009 -0.00009 1.35663 D91 -2.91828 0.00000 0.00000 -0.00008 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0.00016 1.83615 D110 1.88299 0.00000 0.00000 0.00009 0.00009 1.88309 D111 -0.14818 0.00000 0.00000 0.00007 0.00007 -0.14811 D112 -2.18522 0.00000 0.00000 0.00013 0.00013 -2.18509 D113 -2.38321 0.00000 0.00000 0.00009 0.00009 -2.38311 D114 1.86880 0.00000 0.00000 0.00007 0.00007 1.86888 D115 -0.16823 0.00000 0.00000 0.00013 0.00013 -0.16811 D116 1.08209 0.00000 0.00000 0.00005 0.00005 1.08213 D117 -1.01419 0.00000 0.00000 0.00003 0.00003 -1.01416 D118 -3.03123 0.00000 0.00000 0.00003 0.00003 -3.03120 D119 -3.06236 0.00000 0.00000 0.00002 0.00002 -3.06234 D120 1.12455 0.00000 0.00000 0.00000 0.00000 1.12455 D121 -0.89249 0.00000 0.00000 0.00000 0.00000 -0.89249 D122 -1.05283 0.00000 0.00000 0.00006 0.00006 -1.05277 D123 3.13409 0.00000 0.00000 0.00004 0.00004 3.13413 D124 1.11705 0.00000 0.00000 0.00004 0.00004 1.11709 D125 -2.31904 0.00000 0.00000 0.00014 0.00014 -2.31890 D126 1.83324 0.00000 0.00000 0.00016 0.00016 1.83340 D127 -0.25262 0.00000 0.00000 0.00016 0.00016 -0.25246 D128 2.70983 0.00000 0.00000 -0.00009 -0.00009 2.70975 D129 -1.42663 0.00000 0.00000 -0.00010 -0.00010 -1.42673 D130 0.62087 0.00000 0.00000 -0.00011 -0.00011 0.62076 D131 -0.38477 0.00000 0.00000 0.00000 0.00000 -0.38477 D132 -2.52436 0.00000 0.00000 -0.00001 -0.00001 -2.52437 D133 1.72122 0.00000 0.00000 0.00000 0.00000 1.72123 D134 1.68735 0.00000 0.00000 0.00002 0.00002 1.68738 D135 -0.45224 0.00000 0.00000 0.00002 0.00002 -0.45222 D136 -2.48984 0.00000 0.00000 0.00003 0.00003 -2.48981 D137 -2.54732 0.00000 0.00000 0.00004 0.00004 -2.54728 D138 1.59628 0.00000 0.00000 0.00003 0.00003 1.59631 D139 -0.44132 0.00000 0.00000 0.00004 0.00004 -0.44128 D140 -0.58702 0.00000 0.00000 0.00000 0.00000 -0.58702 D141 1.52651 0.00000 0.00000 0.00002 0.00002 1.52653 D142 -2.74449 0.00000 0.00000 0.00000 0.00000 -2.74449 D143 1.53452 0.00000 0.00000 0.00000 0.00000 1.53452 D144 -2.63514 0.00000 0.00000 0.00003 0.00003 -2.63511 D145 -0.62295 0.00000 0.00000 0.00000 0.00000 -0.62295 D146 -2.71318 0.00000 0.00000 0.00001 0.00001 -2.71317 D147 -0.59965 0.00000 0.00000 0.00004 0.00004 -0.59961 D148 1.41253 0.00000 0.00000 0.00002 0.00002 1.41255 D149 -1.26087 0.00000 0.00000 -0.00006 -0.00006 -1.26093 D150 0.85756 0.00000 0.00000 -0.00004 -0.00004 0.85753 D151 2.91355 0.00000 0.00000 -0.00007 -0.00007 2.91348 D152 2.88861 0.00000 0.00000 -0.00008 -0.00008 2.88852 D153 -1.27615 0.00000 0.00000 -0.00006 -0.00006 -1.27620 D154 0.77984 0.00000 0.00000 -0.00009 -0.00009 0.77975 D155 0.90832 0.00000 0.00000 -0.00007 -0.00007 0.90825 D156 3.02675 0.00000 0.00000 -0.00004 -0.00004 3.02671 D157 -1.20045 0.00000 0.00000 -0.00008 -0.00008 -1.20052 D158 -1.00287 0.00000 0.00000 0.00017 0.00017 -1.00270 D159 1.13140 0.00000 0.00000 0.00018 0.00018 1.13158 D160 -3.07283 0.00000 0.00000 0.00018 0.00018 -3.07265 D161 3.08562 0.00000 0.00000 0.00013 0.00013 3.08575 D162 -1.06329 0.00000 0.00000 0.00014 0.00014 -1.06315 D163 1.01566 0.00000 0.00000 0.00015 0.00015 1.01581 D164 0.98406 0.00000 0.00000 0.00016 0.00016 0.98422 D165 3.11833 0.00000 0.00000 0.00017 0.00017 3.11850 D166 -1.08590 0.00000 0.00000 0.00018 0.00018 -1.08572 D167 -0.31116 0.00000 0.00000 -0.00019 -0.00019 -0.31134 D168 1.79833 0.00000 0.00000 -0.00017 -0.00017 1.79816 D169 -2.42228 0.00000 0.00000 -0.00018 -0.00018 -2.42246 D170 0.78602 0.00000 0.00000 0.00013 0.00013 0.78615 D171 2.84309 0.00000 0.00000 0.00009 0.00009 2.84318 D172 -1.31633 0.00000 0.00000 0.00012 0.00012 -1.31621 D173 -1.30593 0.00000 0.00000 0.00013 0.00013 -1.30580 D174 0.75115 0.00000 0.00000 0.00009 0.00009 0.75123 D175 2.87491 0.00000 0.00000 0.00012 0.00012 2.87503 D176 2.85881 0.00000 0.00000 0.00011 0.00011 2.85892 D177 -1.36730 0.00000 0.00000 0.00007 0.00007 -1.36724 D178 0.75646 0.00000 0.00000 0.00010 0.00010 0.75656 D179 -0.88117 0.00000 0.00000 0.00001 0.00001 -0.88116 D180 -2.98149 0.00000 0.00000 0.00003 0.00003 -2.98146 D181 1.23627 0.00000 0.00000 0.00004 0.00004 1.23631 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-8.170288D-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) 1.5259 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3407 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5602 -DE/DX = 0.0 ! ! R5 R(2,24) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0963 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,26) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0897 -DE/DX = 0.0 ! ! R10 R(4,5) 1.574 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5651 -DE/DX = 0.0 ! ! R12 R(4,28) 1.0969 -DE/DX = 0.0 ! ! R13 R(5,17) 1.5311 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5487 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5452 -DE/DX = 0.0 ! ! R16 R(6,29) 1.0893 -DE/DX = 0.0 ! ! R17 R(6,30) 1.0968 -DE/DX = 0.0 ! ! R18 R(7,8) 1.4993 -DE/DX = 0.0 ! ! R19 R(7,31) 1.0883 -DE/DX = 0.0 ! ! R20 R(8,10) 1.5639 -DE/DX = 0.0 ! ! R21 R(8,32) 1.0936 -DE/DX = 0.0 ! ! R22 R(8,33) 1.0916 -DE/DX = 0.0 ! ! R23 R(9,15) 1.5554 -DE/DX = 0.0 ! ! R24 R(9,19) 1.2258 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5664 -DE/DX = 0.0 ! ! R26 R(10,15) 1.605 -DE/DX = 0.0 ! ! R27 R(10,34) 1.0949 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5363 -DE/DX = 0.0 ! ! R29 R(11,20) 1.8982 -DE/DX = 0.0 ! ! R30 R(11,23) 1.8704 -DE/DX = 0.0 ! ! R31 R(12,13) 1.543 -DE/DX = 0.0 ! ! R32 R(12,35) 1.094 -DE/DX = 0.0 ! ! R33 R(12,36) 1.0932 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5371 -DE/DX = 0.0 ! ! R35 R(13,37) 1.0921 -DE/DX = 0.0 ! ! R36 R(13,38) 1.0953 -DE/DX = 0.0 ! ! R37 R(14,15) 1.5614 -DE/DX = 0.0 ! ! R38 R(14,39) 1.0933 -DE/DX = 0.0 ! ! R39 R(14,40) 1.0971 -DE/DX = 0.0 ! ! R40 R(15,16) 1.5396 -DE/DX = 0.0 ! ! R41 R(16,41) 1.0945 -DE/DX = 0.0 ! ! R42 R(16,42) 1.0902 -DE/DX = 0.0 ! ! R43 R(16,43) 1.0944 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0885 -DE/DX = 0.0 ! ! R45 R(17,45) 1.0952 -DE/DX = 0.0 ! ! R46 R(17,46) 1.0952 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0909 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0948 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0957 -DE/DX = 0.0 ! ! R50 R(20,21) 1.842 -DE/DX = 0.0 ! ! R51 R(21,22) 1.5241 -DE/DX = 0.0 ! ! R52 R(21,50) 1.0924 -DE/DX = 0.0 ! ! R53 R(21,51) 1.094 -DE/DX = 0.0 ! ! R54 R(22,23) 1.826 -DE/DX = 0.0 ! ! R55 R(22,52) 1.0936 -DE/DX = 0.0 ! ! R56 R(22,53) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4787 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.9018 -DE/DX = 0.0 ! ! A3 A(5,1,7) 123.3128 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.49 -DE/DX = 0.0 ! ! A5 A(1,2,24) 112.6613 -DE/DX = 0.0 ! ! A6 A(1,2,25) 110.062 -DE/DX = 0.0 ! ! A7 A(3,2,24) 111.9255 -DE/DX = 0.0 ! ! A8 A(3,2,25) 111.6293 -DE/DX = 0.0 ! ! A9 A(24,2,25) 107.1381 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.8965 -DE/DX = 0.0 ! ! A11 A(2,3,26) 111.5434 -DE/DX = 0.0 ! ! A12 A(2,3,27) 111.4266 -DE/DX = 0.0 ! ! A13 A(4,3,26) 110.2576 -DE/DX = 0.0 ! ! A14 A(4,3,27) 111.7906 -DE/DX = 0.0 ! ! A15 A(26,3,27) 107.9462 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.5852 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.7636 -DE/DX = 0.0 ! ! A18 A(3,4,28) 111.9849 -DE/DX = 0.0 ! ! A19 A(5,4,6) 113.5811 -DE/DX = 0.0 ! ! A20 A(5,4,28) 110.3058 -DE/DX = 0.0 ! ! A21 A(6,4,28) 106.7264 -DE/DX = 0.0 ! ! A22 A(1,5,4) 95.1826 -DE/DX = 0.0 ! ! A23 A(1,5,17) 116.8244 -DE/DX = 0.0 ! ! A24 A(1,5,18) 112.9579 -DE/DX = 0.0 ! ! A25 A(4,5,17) 114.426 -DE/DX = 0.0 ! ! A26 A(4,5,18) 110.613 -DE/DX = 0.0 ! ! A27 A(17,5,18) 106.6652 -DE/DX = 0.0 ! ! A28 A(4,6,9) 117.3204 -DE/DX = 0.0 ! ! A29 A(4,6,29) 109.6301 -DE/DX = 0.0 ! ! A30 A(4,6,30) 106.4529 -DE/DX = 0.0 ! ! A31 A(9,6,29) 111.7522 -DE/DX = 0.0 ! ! A32 A(9,6,30) 104.0992 -DE/DX = 0.0 ! ! A33 A(29,6,30) 106.7894 -DE/DX = 0.0 ! ! A34 A(1,7,8) 127.0219 -DE/DX = 0.0 ! ! A35 A(1,7,31) 117.9128 -DE/DX = 0.0 ! ! A36 A(8,7,31) 114.4249 -DE/DX = 0.0 ! ! A37 A(7,8,10) 109.8214 -DE/DX = 0.0 ! ! A38 A(7,8,32) 110.8456 -DE/DX = 0.0 ! ! A39 A(7,8,33) 111.0184 -DE/DX = 0.0 ! ! A40 A(10,8,32) 107.2825 -DE/DX = 0.0 ! ! A41 A(10,8,33) 110.3449 -DE/DX = 0.0 ! ! A42 A(32,8,33) 107.4362 -DE/DX = 0.0 ! ! A43 A(6,9,15) 123.5072 -DE/DX = 0.0 ! ! A44 A(6,9,19) 118.3895 -DE/DX = 0.0 ! ! A45 A(15,9,19) 117.3542 -DE/DX = 0.0 ! ! A46 A(8,10,11) 112.1665 -DE/DX = 0.0 ! ! A47 A(8,10,15) 113.7974 -DE/DX = 0.0 ! ! A48 A(8,10,34) 105.1823 -DE/DX = 0.0 ! ! A49 A(11,10,15) 113.1838 -DE/DX = 0.0 ! ! A50 A(11,10,34) 106.0503 -DE/DX = 0.0 ! ! A51 A(15,10,34) 105.567 -DE/DX = 0.0 ! ! A52 A(10,11,12) 110.6917 -DE/DX = 0.0 ! ! A53 A(10,11,20) 111.4284 -DE/DX = 0.0 ! ! A54 A(10,11,23) 109.5061 -DE/DX = 0.0 ! ! A55 A(12,11,20) 108.4702 -DE/DX = 0.0 ! ! A56 A(12,11,23) 111.72 -DE/DX = 0.0 ! ! A57 A(20,11,23) 104.8962 -DE/DX = 0.0 ! ! A58 A(11,12,13) 113.3365 -DE/DX = 0.0 ! ! A59 A(11,12,35) 106.6949 -DE/DX = 0.0 ! ! A60 A(11,12,36) 109.8613 -DE/DX = 0.0 ! ! A61 A(13,12,35) 109.1096 -DE/DX = 0.0 ! ! A62 A(13,12,36) 110.6325 -DE/DX = 0.0 ! ! A63 A(35,12,36) 106.9296 -DE/DX = 0.0 ! ! A64 A(12,13,14) 113.4626 -DE/DX = 0.0 ! ! A65 A(12,13,37) 108.2779 -DE/DX = 0.0 ! ! A66 A(12,13,38) 109.8235 -DE/DX = 0.0 ! ! A67 A(14,13,37) 110.138 -DE/DX = 0.0 ! ! A68 A(14,13,38) 107.7642 -DE/DX = 0.0 ! ! A69 A(37,13,38) 107.1964 -DE/DX = 0.0 ! ! A70 A(13,14,15) 116.132 -DE/DX = 0.0 ! ! A71 A(13,14,39) 109.2124 -DE/DX = 0.0 ! ! A72 A(13,14,40) 109.8415 -DE/DX = 0.0 ! ! A73 A(15,14,39) 107.0331 -DE/DX = 0.0 ! ! A74 A(15,14,40) 108.5425 -DE/DX = 0.0 ! ! A75 A(39,14,40) 105.5312 -DE/DX = 0.0 ! ! A76 A(9,15,10) 112.2719 -DE/DX = 0.0 ! ! A77 A(9,15,14) 103.819 -DE/DX = 0.0 ! ! A78 A(9,15,16) 114.2588 -DE/DX = 0.0 ! ! A79 A(10,15,14) 112.0424 -DE/DX = 0.0 ! ! A80 A(10,15,16) 108.0601 -DE/DX = 0.0 ! ! A81 A(14,15,16) 106.2481 -DE/DX = 0.0 ! ! A82 A(15,16,41) 111.8024 -DE/DX = 0.0 ! ! A83 A(15,16,42) 112.4702 -DE/DX = 0.0 ! ! A84 A(15,16,43) 109.3458 -DE/DX = 0.0 ! ! A85 A(41,16,42) 108.4403 -DE/DX = 0.0 ! ! A86 A(41,16,43) 107.2368 -DE/DX = 0.0 ! ! A87 A(42,16,43) 107.3152 -DE/DX = 0.0 ! ! A88 A(5,17,44) 113.5244 -DE/DX = 0.0 ! ! A89 A(5,17,45) 109.832 -DE/DX = 0.0 ! ! A90 A(5,17,46) 110.6166 -DE/DX = 0.0 ! ! A91 A(44,17,45) 107.4941 -DE/DX = 0.0 ! ! A92 A(44,17,46) 107.5869 -DE/DX = 0.0 ! ! A93 A(45,17,46) 107.561 -DE/DX = 0.0 ! ! A94 A(5,18,47) 113.6882 -DE/DX = 0.0 ! ! A95 A(5,18,48) 109.7669 -DE/DX = 0.0 ! ! A96 A(5,18,49) 110.2439 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.3962 -DE/DX = 0.0 ! ! A98 A(47,18,49) 107.7103 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.8294 -DE/DX = 0.0 ! ! A100 A(11,20,21) 98.9755 -DE/DX = 0.0 ! ! A101 A(20,21,22) 109.1569 -DE/DX = 0.0 ! ! A102 A(20,21,50) 108.9554 -DE/DX = 0.0 ! ! A103 A(20,21,51) 107.7235 -DE/DX = 0.0 ! ! A104 A(22,21,50) 110.5932 -DE/DX = 0.0 ! ! A105 A(22,21,51) 111.2823 -DE/DX = 0.0 ! ! A106 A(50,21,51) 109.057 -DE/DX = 0.0 ! ! A107 A(21,22,23) 107.363 -DE/DX = 0.0 ! ! A108 A(21,22,52) 111.6043 -DE/DX = 0.0 ! ! A109 A(21,22,53) 111.3602 -DE/DX = 0.0 ! ! A110 A(23,22,52) 107.748 -DE/DX = 0.0 ! ! A111 A(23,22,53) 109.9894 -DE/DX = 0.0 ! ! A112 A(52,22,53) 108.7034 -DE/DX = 0.0 ! ! A113 A(11,23,22) 94.8415 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 29.6511 -DE/DX = 0.0 ! ! D2 D(5,1,2,24) 150.7342 -DE/DX = 0.0 ! ! D3 D(5,1,2,25) -89.7653 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -130.1221 -DE/DX = 0.0 ! ! D5 D(7,1,2,24) -9.0391 -DE/DX = 0.0 ! ! D6 D(7,1,2,25) 110.4615 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -49.2139 -DE/DX = 0.0 ! ! D8 D(2,1,5,17) -169.9541 -DE/DX = 0.0 ! ! D9 D(2,1,5,18) 65.7678 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 111.4667 -DE/DX = 0.0 ! ! D11 D(7,1,5,17) -9.2736 -DE/DX = 0.0 ! ! D12 D(7,1,5,18) -133.5516 -DE/DX = 0.0 ! ! D13 D(2,1,7,8) 5.8681 -DE/DX = 0.0 ! ! D14 D(2,1,7,31) 176.138 -DE/DX = 0.0 ! ! D15 D(5,1,7,8) -150.7584 -DE/DX = 0.0 ! ! D16 D(5,1,7,31) 19.5114 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 3.6731 -DE/DX = 0.0 ! ! D18 D(1,2,3,26) -115.0871 -DE/DX = 0.0 ! ! D19 D(1,2,3,27) 124.1966 -DE/DX = 0.0 ! ! D20 D(24,2,3,4) -117.9055 -DE/DX = 0.0 ! ! D21 D(24,2,3,26) 123.3343 -DE/DX = 0.0 ! ! D22 D(24,2,3,27) 2.618 -DE/DX = 0.0 ! ! D23 D(25,2,3,4) 122.0073 -DE/DX = 0.0 ! ! D24 D(25,2,3,26) 3.2471 -DE/DX = 0.0 ! ! D25 D(25,2,3,27) -117.4692 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -34.1781 -DE/DX = 0.0 ! ! D27 D(2,3,4,6) 87.8601 -DE/DX = 0.0 ! ! D28 D(2,3,4,28) -152.4457 -DE/DX = 0.0 ! ! D29 D(26,3,4,5) 85.4607 -DE/DX = 0.0 ! ! D30 D(26,3,4,6) -152.501 -DE/DX = 0.0 ! ! D31 D(26,3,4,28) -32.8069 -DE/DX = 0.0 ! ! D32 D(27,3,4,5) -154.4558 -DE/DX = 0.0 ! ! D33 D(27,3,4,6) -32.4176 -DE/DX = 0.0 ! ! D34 D(27,3,4,28) 87.2766 -DE/DX = 0.0 ! ! D35 D(3,4,5,1) 50.0255 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) 172.6306 -DE/DX = 0.0 ! ! D37 D(3,4,5,18) -66.8826 -DE/DX = 0.0 ! ! D38 D(6,4,5,1) -70.7697 -DE/DX = 0.0 ! ! D39 D(6,4,5,17) 51.8354 -DE/DX = 0.0 ! ! D40 D(6,4,5,18) 172.3223 -DE/DX = 0.0 ! ! D41 D(28,4,5,1) 169.4717 -DE/DX = 0.0 ! ! D42 D(28,4,5,17) -67.9233 -DE/DX = 0.0 ! ! D43 D(28,4,5,18) 52.5636 -DE/DX = 0.0 ! ! D44 D(3,4,6,9) -44.2329 -DE/DX = 0.0 ! ! D45 D(3,4,6,29) -173.0704 -DE/DX = 0.0 ! ! D46 D(3,4,6,30) 71.7722 -DE/DX = 0.0 ! ! D47 D(5,4,6,9) 71.2508 -DE/DX = 0.0 ! ! D48 D(5,4,6,29) -57.5867 -DE/DX = 0.0 ! ! D49 D(5,4,6,30) -172.7441 -DE/DX = 0.0 ! ! D50 D(28,4,6,9) -166.9764 -DE/DX = 0.0 ! ! D51 D(28,4,6,29) 64.1861 -DE/DX = 0.0 ! ! D52 D(28,4,6,30) -50.9713 -DE/DX = 0.0 ! ! D53 D(1,5,17,44) 56.2357 -DE/DX = 0.0 ! ! D54 D(1,5,17,45) 176.602 -DE/DX = 0.0 ! ! D55 D(1,5,17,46) -64.8191 -DE/DX = 0.0 ! ! D56 D(4,5,17,44) -53.6918 -DE/DX = 0.0 ! ! D57 D(4,5,17,45) 66.6745 -DE/DX = 0.0 ! ! D58 D(4,5,17,46) -174.7466 -DE/DX = 0.0 ! ! D59 D(18,5,17,44) -176.3462 -DE/DX = 0.0 ! ! D60 D(18,5,17,45) -55.9799 -DE/DX = 0.0 ! ! D61 D(18,5,17,46) 62.599 -DE/DX = 0.0 ! ! D62 D(1,5,18,47) -45.9644 -DE/DX = 0.0 ! ! D63 D(1,5,18,48) 74.3398 -DE/DX = 0.0 ! ! D64 D(1,5,18,49) -167.0198 -DE/DX = 0.0 ! ! D65 D(4,5,18,47) 59.3516 -DE/DX = 0.0 ! ! D66 D(4,5,18,48) 179.6559 -DE/DX = 0.0 ! ! D67 D(4,5,18,49) -61.7037 -DE/DX = 0.0 ! ! D68 D(17,5,18,47) -175.6349 -DE/DX = 0.0 ! ! D69 D(17,5,18,48) -55.3307 -DE/DX = 0.0 ! ! D70 D(17,5,18,49) 63.3097 -DE/DX = 0.0 ! ! D71 D(4,6,9,15) -127.4434 -DE/DX = 0.0 ! ! D72 D(4,6,9,19) 62.748 -DE/DX = 0.0 ! ! D73 D(29,6,9,15) 0.3803 -DE/DX = 0.0 ! ! D74 D(29,6,9,19) -169.4283 -DE/DX = 0.0 ! ! D75 D(30,6,9,15) 115.2702 -DE/DX = 0.0 ! ! D76 D(30,6,9,19) -54.5383 -DE/DX = 0.0 ! ! D77 D(1,7,8,10) 118.3547 -DE/DX = 0.0 ! ! D78 D(1,7,8,32) -123.2756 -DE/DX = 0.0 ! ! D79 D(1,7,8,33) -3.9487 -DE/DX = 0.0 ! ! D80 D(31,7,8,10) -52.2047 -DE/DX = 0.0 ! ! D81 D(31,7,8,32) 66.165 -DE/DX = 0.0 ! ! D82 D(31,7,8,33) -174.5081 -DE/DX = 0.0 ! ! D83 D(7,8,10,11) -175.0792 -DE/DX = 0.0 ! ! D84 D(7,8,10,15) -44.9682 -DE/DX = 0.0 ! ! D85 D(7,8,10,34) 70.0926 -DE/DX = 0.0 ! ! D86 D(32,8,10,11) 64.3707 -DE/DX = 0.0 ! ! D87 D(32,8,10,15) -165.5184 -DE/DX = 0.0 ! ! D88 D(32,8,10,34) -50.4576 -DE/DX = 0.0 ! ! D89 D(33,8,10,11) -52.3768 -DE/DX = 0.0 ! ! D90 D(33,8,10,15) 77.7342 -DE/DX = 0.0 ! ! D91 D(33,8,10,34) -167.205 -DE/DX = 0.0 ! ! D92 D(6,9,15,10) 130.947 -DE/DX = 0.0 ! ! D93 D(6,9,15,14) -107.8296 -DE/DX = 0.0 ! ! D94 D(6,9,15,16) 7.4411 -DE/DX = 0.0 ! ! D95 D(19,9,15,10) -59.1465 -DE/DX = 0.0 ! ! D96 D(19,9,15,14) 62.077 -DE/DX = 0.0 ! ! D97 D(19,9,15,16) 177.3476 -DE/DX = 0.0 ! ! D98 D(8,10,11,12) 86.0375 -DE/DX = 0.0 ! ! D99 D(8,10,11,20) -34.7624 -DE/DX = 0.0 ! ! D100 D(8,10,11,23) -150.357 -DE/DX = 0.0 ! ! D101 D(15,10,11,12) -44.3883 -DE/DX = 0.0 ! ! D102 D(15,10,11,20) -165.1882 -DE/DX = 0.0 ! ! D103 D(15,10,11,23) 79.2172 -DE/DX = 0.0 ! ! D104 D(34,10,11,12) -159.6651 -DE/DX = 0.0 ! ! D105 D(34,10,11,20) 79.535 -DE/DX = 0.0 ! ! D106 D(34,10,11,23) -36.0596 -DE/DX = 0.0 ! ! D107 D(8,10,15,9) -21.7142 -DE/DX = 0.0 ! ! D108 D(8,10,15,14) -138.0921 -DE/DX = 0.0 ! ! D109 D(8,10,15,16) 105.1943 -DE/DX = 0.0 ! ! D110 D(11,10,15,9) 107.8877 -DE/DX = 0.0 ! ! D111 D(11,10,15,14) -8.4903 -DE/DX = 0.0 ! ! D112 D(11,10,15,16) -125.2038 -DE/DX = 0.0 ! ! D113 D(34,10,15,9) -136.5476 -DE/DX = 0.0 ! ! D114 D(34,10,15,14) 107.0745 -DE/DX = 0.0 ! ! D115 D(34,10,15,16) -9.6391 -DE/DX = 0.0 ! ! D116 D(10,11,12,13) 61.9989 -DE/DX = 0.0 ! ! D117 D(10,11,12,35) -58.1087 -DE/DX = 0.0 ! ! D118 D(10,11,12,36) -173.6765 -DE/DX = 0.0 ! ! D119 D(20,11,12,13) -175.4604 -DE/DX = 0.0 ! ! D120 D(20,11,12,35) 64.432 -DE/DX = 0.0 ! ! D121 D(20,11,12,36) -51.1358 -DE/DX = 0.0 ! ! D122 D(23,11,12,13) -60.3225 -DE/DX = 0.0 ! ! D123 D(23,11,12,35) 179.5699 -DE/DX = 0.0 ! ! D124 D(23,11,12,36) 64.0021 -DE/DX = 0.0 ! ! D125 D(10,11,20,21) -132.8709 -DE/DX = 0.0 ! ! D126 D(12,11,20,21) 105.0368 -DE/DX = 0.0 ! ! D127 D(23,11,20,21) -14.4741 -DE/DX = 0.0 ! ! D128 D(10,11,23,22) 155.262 -DE/DX = 0.0 ! ! D129 D(12,11,23,22) -81.7398 -DE/DX = 0.0 ! ! D130 D(20,11,23,22) 35.5729 -DE/DX = 0.0 ! ! D131 D(11,12,13,14) -22.046 -DE/DX = 0.0 ! ! D132 D(11,12,13,37) -144.6353 -DE/DX = 0.0 ! ! D133 D(11,12,13,38) 98.6188 -DE/DX = 0.0 ! ! D134 D(35,12,13,14) 96.6781 -DE/DX = 0.0 ! ! D135 D(35,12,13,37) -25.9112 -DE/DX = 0.0 ! ! D136 D(35,12,13,38) -142.6571 -DE/DX = 0.0 ! ! D137 D(36,12,13,14) -145.9507 -DE/DX = 0.0 ! ! D138 D(36,12,13,37) 91.46 -DE/DX = 0.0 ! ! D139 D(36,12,13,38) -25.2859 -DE/DX = 0.0 ! ! D140 D(12,13,14,15) -33.6337 -DE/DX = 0.0 ! ! D141 D(12,13,14,39) 87.4626 -DE/DX = 0.0 ! ! D142 D(12,13,14,40) -157.2476 -DE/DX = 0.0 ! ! D143 D(37,13,14,15) 87.9213 -DE/DX = 0.0 ! ! D144 D(37,13,14,39) -150.9824 -DE/DX = 0.0 ! ! D145 D(37,13,14,40) -35.6926 -DE/DX = 0.0 ! ! D146 D(38,13,14,15) -155.4538 -DE/DX = 0.0 ! ! D147 D(38,13,14,39) -34.3575 -DE/DX = 0.0 ! ! D148 D(38,13,14,40) 80.9323 -DE/DX = 0.0 ! ! D149 D(13,14,15,9) -72.2426 -DE/DX = 0.0 ! ! D150 D(13,14,15,10) 49.1346 -DE/DX = 0.0 ! ! D151 D(13,14,15,16) 166.9339 -DE/DX = 0.0 ! ! D152 D(39,14,15,9) 165.5049 -DE/DX = 0.0 ! ! D153 D(39,14,15,10) -73.1179 -DE/DX = 0.0 ! ! D154 D(39,14,15,16) 44.6814 -DE/DX = 0.0 ! ! D155 D(40,14,15,9) 52.0429 -DE/DX = 0.0 ! ! D156 D(40,14,15,10) 173.4202 -DE/DX = 0.0 ! ! D157 D(40,14,15,16) -68.7805 -DE/DX = 0.0 ! ! D158 D(9,15,16,41) -57.4603 -DE/DX = 0.0 ! ! D159 D(9,15,16,42) 64.8244 -DE/DX = 0.0 ! ! D160 D(9,15,16,43) -176.0604 -DE/DX = 0.0 ! ! D161 D(10,15,16,41) 176.7931 -DE/DX = 0.0 ! ! D162 D(10,15,16,42) -60.9223 -DE/DX = 0.0 ! ! D163 D(10,15,16,43) 58.193 -DE/DX = 0.0 ! ! D164 D(14,15,16,41) 56.3824 -DE/DX = 0.0 ! ! D165 D(14,15,16,42) 178.667 -DE/DX = 0.0 ! ! D166 D(14,15,16,43) -62.2178 -DE/DX = 0.0 ! ! D167 D(11,20,21,22) -17.8281 -DE/DX = 0.0 ! ! D168 D(11,20,21,50) 103.0367 -DE/DX = 0.0 ! ! D169 D(11,20,21,51) -138.7862 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 45.0354 -DE/DX = 0.0 ! ! D171 D(20,21,22,52) 162.8972 -DE/DX = 0.0 ! ! D172 D(20,21,22,53) -75.4201 -DE/DX = 0.0 ! ! D173 D(50,21,22,23) -74.8242 -DE/DX = 0.0 ! ! D174 D(50,21,22,52) 43.0375 -DE/DX = 0.0 ! ! D175 D(50,21,22,53) 164.7203 -DE/DX = 0.0 ! ! D176 D(51,21,22,23) 163.7976 -DE/DX = 0.0 ! ! D177 D(51,21,22,52) -78.3407 -DE/DX = 0.0 ! ! D178 D(51,21,22,53) 43.3421 -DE/DX = 0.0 ! ! D179 D(21,22,23,11) -50.4872 -DE/DX = 0.0 ! ! D180 D(52,22,23,11) -170.8269 -DE/DX = 0.0 ! ! 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THOREAU Job cpu time: 0 days 8 hours 49 minutes 2.1 seconds. File lengths (MBytes): RWF= 1627 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 20:03:27 2014.