Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79483/Gau-32373.inp" -scrdir="/home/scan-user-1/run/79483/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32374. 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 8-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5385724.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=Chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 1.3743 2.3208 -1.6596 C 0 1.2102 2.1559 -0.1359 C 0 2.0391 0.9943 -2.0841 C 0 1.9768 0.8775 0.1435 C 0 1.6282 -0.099 0.994 C 0 3.0367 0.7213 -0.9221 C 0 4.1479 1.7833 -0.7609 C 0 3.768 -0.6283 -1.0382 C 0 0.3289 -0.147 1.7425 C 0 -0.8011 -0.977 1.0574 C 0 0.9631 -0.1144 -2.3058 C 0 -0.2856 -0.1961 -1.4022 C 0 -0.6444 -1.374 -0.4624 C 0 -2.2091 -0.5188 1.5673 C 0 -3.3463 -1.3504 0.941 C 0 -3.2758 -1.3511 -0.5876 C 0 -1.9587 -1.9932 -1.0296 C 0 0.3622 -2.547 -0.6255 O 0 -1.1005 0.693 -1.5084 S 0 -2.5483 1.255 1.2394 S 0 -2.3199 -0.7965 3.3876 C 0 -3.4793 1.5681 2.7669 C 0 -2.6614 0.9173 3.8872 H 0 0.4301 2.5398 -2.2013 H 0 2.0389 3.1833 -1.8964 H 0 1.6763 3.0029 0.4173 H 0 0.1415 2.1197 0.1563 H 0 2.6191 1.1265 -3.0302 H 0 2.2533 -1.0008 1.0689 H 0 4.7625 1.5704 0.1434 H 0 4.8281 1.7819 -1.6426 H 0 3.7904 2.8263 -0.639 H 0 4.4428 -0.6283 -1.9242 H 0 4.3968 -0.8279 -0.1412 H 0 3.1068 -1.5056 -1.1649 H 0 0.0073 0.8974 1.9325 H 0 0.5491 -0.5427 2.7625 H 0 -0.7021 -1.9929 1.5275 H 0 1.4395 -1.1039 -2.444 H 0 0.5338 0.0857 -3.3197 H 0 -4.3484 -0.9815 1.2658 H 0 -3.2786 -2.4098 1.2879 H 0 -3.3945 -0.3266 -1.0021 H 0 -4.1328 -1.9391 -0.9977 H 0 -1.9182 -2.0219 -2.145 H 0 -2.036 -3.0613 -0.711 H 0 1.3927 -2.3 -0.3201 H 0 0.0904 -3.4294 -0.0033 H 0 0.4073 -2.9217 -1.6729 H 0 -3.6046 2.6604 2.9477 H 0 -4.4984 1.1188 2.7123 H 0 -3.2137 0.9513 4.8544 H 0 -1.7035 1.4702 4.0353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5414 estimate D2E/DX2 ! ! R2 R(1,3) 1.5433 estimate D2E/DX2 ! ! R3 R(1,24) 1.1104 estimate D2E/DX2 ! ! R4 R(1,25) 1.1143 estimate D2E/DX2 ! ! R5 R(2,4) 1.5166 estimate D2E/DX2 ! ! R6 R(2,26) 1.1139 estimate D2E/DX2 ! ! R7 R(2,27) 1.1085 estimate D2E/DX2 ! ! R8 R(3,6) 1.5556 estimate D2E/DX2 ! ! R9 R(3,11) 1.5608 estimate D2E/DX2 ! ! R10 R(3,28) 1.1176 estimate D2E/DX2 ! ! R11 R(4,5) 1.3411 estimate D2E/DX2 ! ! R12 R(4,6) 1.5111 estimate D2E/DX2 ! ! R13 R(5,9) 1.5002 estimate D2E/DX2 ! ! R14 R(5,29) 1.0998 estimate D2E/DX2 ! ! R15 R(6,7) 1.5455 estimate D2E/DX2 ! ! R16 R(6,8) 1.5394 estimate D2E/DX2 ! ! R17 R(7,30) 1.1139 estimate D2E/DX2 ! ! R18 R(7,31) 1.1136 estimate D2E/DX2 ! ! R19 R(7,32) 1.1093 estimate D2E/DX2 ! ! R20 R(8,33) 1.1137 estimate D2E/DX2 ! ! R21 R(8,34) 1.1135 estimate D2E/DX2 ! ! R22 R(8,35) 1.1058 estimate D2E/DX2 ! ! R23 R(9,10) 1.5605 estimate D2E/DX2 ! ! R24 R(9,36) 1.1092 estimate D2E/DX2 ! ! R25 R(9,37) 1.116 estimate D2E/DX2 ! ! R26 R(10,13) 1.5786 estimate D2E/DX2 ! ! R27 R(10,14) 1.566 estimate D2E/DX2 ! ! R28 R(10,38) 1.1238 estimate D2E/DX2 ! ! R29 R(11,12) 1.5435 estimate D2E/DX2 ! ! R30 R(11,39) 1.1069 estimate D2E/DX2 ! ! R31 R(11,40) 1.1191 estimate D2E/DX2 ! ! R32 R(12,13) 1.549 estimate D2E/DX2 ! ! R33 R(12,19) 1.2107 estimate D2E/DX2 ! ! R34 R(13,17) 1.5597 estimate D2E/DX2 ! ! R35 R(13,18) 1.5543 estimate D2E/DX2 ! ! R36 R(14,15) 1.5418 estimate D2E/DX2 ! ! R37 R(14,20) 1.8355 estimate D2E/DX2 ! ! R38 R(14,21) 1.8447 estimate D2E/DX2 ! ! R39 R(15,16) 1.5302 estimate D2E/DX2 ! ! R40 R(15,41) 1.1161 estimate D2E/DX2 ! ! R41 R(15,42) 1.1168 estimate D2E/DX2 ! ! R42 R(16,17) 1.5305 estimate D2E/DX2 ! ! R43 R(16,43) 1.1115 estimate D2E/DX2 ! ! R44 R(16,44) 1.1173 estimate D2E/DX2 ! ! R45 R(17,45) 1.1165 estimate D2E/DX2 ! ! R46 R(17,46) 1.1173 estimate D2E/DX2 ! ! R47 R(18,47) 1.1028 estimate D2E/DX2 ! ! R48 R(18,48) 1.1134 estimate D2E/DX2 ! ! R49 R(18,49) 1.1133 estimate D2E/DX2 ! ! R50 R(20,22) 1.8161 estimate D2E/DX2 ! ! R51 R(21,23) 1.8175 estimate D2E/DX2 ! ! R52 R(22,23) 1.5322 estimate D2E/DX2 ! ! R53 R(22,50) 1.1142 estimate D2E/DX2 ! ! R54 R(22,51) 1.1151 estimate D2E/DX2 ! ! R55 R(23,52) 1.1143 estimate D2E/DX2 ! ! R56 R(23,53) 1.1159 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.0509 estimate D2E/DX2 ! ! A2 A(2,1,24) 114.3832 estimate D2E/DX2 ! ! A3 A(2,1,25) 110.8781 estimate D2E/DX2 ! ! A4 A(3,1,24) 113.6806 estimate D2E/DX2 ! ! A5 A(3,1,25) 110.4825 estimate D2E/DX2 ! ! A6 A(24,1,25) 104.5269 estimate D2E/DX2 ! ! A7 A(1,2,4) 102.62 estimate D2E/DX2 ! ! A8 A(1,2,26) 111.4112 estimate D2E/DX2 ! ! A9 A(1,2,27) 111.5128 estimate D2E/DX2 ! ! A10 A(4,2,26) 109.7534 estimate D2E/DX2 ! ! A11 A(4,2,27) 114.2821 estimate D2E/DX2 ! ! A12 A(26,2,27) 107.298 estimate D2E/DX2 ! ! A13 A(1,3,6) 102.8043 estimate D2E/DX2 ! ! A14 A(1,3,11) 110.6499 estimate D2E/DX2 ! ! A15 A(1,3,28) 110.7775 estimate D2E/DX2 ! ! A16 A(6,3,11) 115.0578 estimate D2E/DX2 ! ! A17 A(6,3,28) 108.681 estimate D2E/DX2 ! ! A18 A(11,3,28) 108.757 estimate D2E/DX2 ! ! A19 A(2,4,5) 126.8154 estimate D2E/DX2 ! ! A20 A(2,4,6) 108.1661 estimate D2E/DX2 ! ! A21 A(5,4,6) 123.6628 estimate D2E/DX2 ! ! A22 A(4,5,9) 124.3912 estimate D2E/DX2 ! ! A23 A(4,5,29) 119.5052 estimate D2E/DX2 ! ! A24 A(9,5,29) 115.5962 estimate D2E/DX2 ! ! A25 A(3,6,4) 93.3712 estimate D2E/DX2 ! ! A26 A(3,6,7) 114.7333 estimate D2E/DX2 ! ! A27 A(3,6,8) 113.7139 estimate D2E/DX2 ! ! A28 A(4,6,7) 111.0838 estimate D2E/DX2 ! ! A29 A(4,6,8) 118.492 estimate D2E/DX2 ! ! A30 A(7,6,8) 105.5894 estimate D2E/DX2 ! ! A31 A(6,7,30) 110.4897 estimate D2E/DX2 ! ! A32 A(6,7,31) 110.8379 estimate D2E/DX2 ! ! A33 A(6,7,32) 115.2038 estimate D2E/DX2 ! ! A34 A(30,7,31) 107.7891 estimate D2E/DX2 ! ! A35 A(30,7,32) 105.5638 estimate D2E/DX2 ! ! A36 A(31,7,32) 106.5615 estimate D2E/DX2 ! ! A37 A(6,8,33) 110.3552 estimate D2E/DX2 ! ! A38 A(6,8,34) 111.3876 estimate D2E/DX2 ! ! A39 A(6,8,35) 114.8422 estimate D2E/DX2 ! ! A40 A(33,8,34) 107.3801 estimate D2E/DX2 ! ! A41 A(33,8,35) 105.7315 estimate D2E/DX2 ! ! A42 A(34,8,35) 106.7226 estimate D2E/DX2 ! ! A43 A(5,9,10) 115.158 estimate D2E/DX2 ! ! A44 A(5,9,36) 107.845 estimate D2E/DX2 ! ! A45 A(5,9,37) 107.2451 estimate D2E/DX2 ! ! A46 A(10,9,36) 111.473 estimate D2E/DX2 ! ! A47 A(10,9,37) 110.8271 estimate D2E/DX2 ! ! A48 A(36,9,37) 103.5625 estimate D2E/DX2 ! ! A49 A(9,10,13) 118.9834 estimate D2E/DX2 ! ! A50 A(9,10,14) 110.6396 estimate D2E/DX2 ! ! A51 A(9,10,38) 103.4961 estimate D2E/DX2 ! ! A52 A(13,10,14) 118.4446 estimate D2E/DX2 ! ! A53 A(13,10,38) 99.5931 estimate D2E/DX2 ! ! A54 A(14,10,38) 101.9761 estimate D2E/DX2 ! ! A55 A(3,11,12) 120.8076 estimate D2E/DX2 ! ! A56 A(3,11,39) 110.8568 estimate D2E/DX2 ! ! A57 A(3,11,40) 105.4347 estimate D2E/DX2 ! ! A58 A(12,11,39) 111.9607 estimate D2E/DX2 ! ! A59 A(12,11,40) 103.2685 estimate D2E/DX2 ! ! A60 A(39,11,40) 102.23 estimate D2E/DX2 ! ! A61 A(11,12,13) 125.6493 estimate D2E/DX2 ! ! A62 A(11,12,19) 117.0195 estimate D2E/DX2 ! ! A63 A(13,12,19) 117.1123 estimate D2E/DX2 ! ! A64 A(10,13,12) 114.5742 estimate D2E/DX2 ! ! A65 A(10,13,17) 111.4889 estimate D2E/DX2 ! ! A66 A(10,13,18) 110.8004 estimate D2E/DX2 ! ! A67 A(12,13,17) 106.0483 estimate D2E/DX2 ! ! A68 A(12,13,18) 111.1129 estimate D2E/DX2 ! ! A69 A(17,13,18) 102.0033 estimate D2E/DX2 ! ! A70 A(10,14,15) 111.906 estimate D2E/DX2 ! ! A71 A(10,14,20) 113.001 estimate D2E/DX2 ! ! A72 A(10,14,21) 109.345 estimate D2E/DX2 ! ! A73 A(15,14,20) 108.2027 estimate D2E/DX2 ! ! A74 A(15,14,21) 105.9829 estimate D2E/DX2 ! ! A75 A(20,14,21) 108.0994 estimate D2E/DX2 ! ! A76 A(14,15,16) 111.8425 estimate D2E/DX2 ! ! A77 A(14,15,41) 111.4535 estimate D2E/DX2 ! ! A78 A(14,15,42) 109.9235 estimate D2E/DX2 ! ! A79 A(16,15,41) 109.4028 estimate D2E/DX2 ! ! A80 A(16,15,42) 107.8823 estimate D2E/DX2 ! ! A81 A(41,15,42) 106.1145 estimate D2E/DX2 ! ! A82 A(15,16,17) 109.1674 estimate D2E/DX2 ! ! A83 A(15,16,43) 111.5413 estimate D2E/DX2 ! ! A84 A(15,16,44) 109.3633 estimate D2E/DX2 ! ! A85 A(17,16,43) 111.7708 estimate D2E/DX2 ! ! A86 A(17,16,44) 109.4686 estimate D2E/DX2 ! ! A87 A(43,16,44) 105.4428 estimate D2E/DX2 ! ! A88 A(13,17,16) 116.9753 estimate D2E/DX2 ! ! A89 A(13,17,45) 110.0567 estimate D2E/DX2 ! ! A90 A(13,17,46) 109.5199 estimate D2E/DX2 ! ! A91 A(16,17,45) 109.2998 estimate D2E/DX2 ! ! A92 A(16,17,46) 105.0213 estimate D2E/DX2 ! ! A93 A(45,17,46) 105.2369 estimate D2E/DX2 ! ! A94 A(13,18,47) 114.0212 estimate D2E/DX2 ! ! A95 A(13,18,48) 112.4191 estimate D2E/DX2 ! ! A96 A(13,18,49) 112.2692 estimate D2E/DX2 ! ! A97 A(47,18,48) 104.5284 estimate D2E/DX2 ! ! A98 A(47,18,49) 107.3409 estimate D2E/DX2 ! ! A99 A(48,18,49) 105.5987 estimate D2E/DX2 ! ! A100 A(14,20,22) 96.3783 estimate D2E/DX2 ! ! A101 A(14,21,23) 98.0816 estimate D2E/DX2 ! ! A102 A(20,22,23) 105.552 estimate D2E/DX2 ! ! A103 A(20,22,50) 111.2935 estimate D2E/DX2 ! ! A104 A(20,22,51) 110.9694 estimate D2E/DX2 ! ! A105 A(23,22,50) 110.9639 estimate D2E/DX2 ! ! A106 A(23,22,51) 110.6416 estimate D2E/DX2 ! ! A107 A(50,22,51) 107.4678 estimate D2E/DX2 ! ! A108 A(21,23,22) 107.4474 estimate D2E/DX2 ! ! A109 A(21,23,52) 111.1306 estimate D2E/DX2 ! ! A110 A(21,23,53) 110.023 estimate D2E/DX2 ! ! A111 A(22,23,52) 110.9229 estimate D2E/DX2 ! ! A112 A(22,23,53) 110.1709 estimate D2E/DX2 ! ! A113 A(52,23,53) 107.1669 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 8.1915 estimate D2E/DX2 ! ! D2 D(3,1,2,26) 125.5662 estimate D2E/DX2 ! ! D3 D(3,1,2,27) -114.5752 estimate D2E/DX2 ! ! D4 D(24,1,2,4) 132.0905 estimate D2E/DX2 ! ! D5 D(24,1,2,26) -110.5348 estimate D2E/DX2 ! ! D6 D(24,1,2,27) 9.3238 estimate D2E/DX2 ! ! D7 D(25,1,2,4) -110.0284 estimate D2E/DX2 ! ! D8 D(25,1,2,26) 7.3463 estimate D2E/DX2 ! ! D9 D(25,1,2,27) 127.2049 estimate D2E/DX2 ! ! D10 D(2,1,3,6) -38.932 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 84.4218 estimate D2E/DX2 ! ! D12 D(2,1,3,28) -154.8794 estimate D2E/DX2 ! ! D13 D(24,1,3,6) -163.2932 estimate D2E/DX2 ! ! D14 D(24,1,3,11) -39.9394 estimate D2E/DX2 ! ! D15 D(24,1,3,28) 80.7594 estimate D2E/DX2 ! ! D16 D(25,1,3,6) 79.5646 estimate D2E/DX2 ! ! D17 D(25,1,3,11) -157.0817 estimate D2E/DX2 ! ! D18 D(25,1,3,28) -36.3828 estimate D2E/DX2 ! ! D19 D(1,2,4,5) -140.3589 estimate D2E/DX2 ! ! D20 D(1,2,4,6) 26.6277 estimate D2E/DX2 ! ! D21 D(26,2,4,5) 101.0936 estimate D2E/DX2 ! ! D22 D(26,2,4,6) -91.9198 estimate D2E/DX2 ! ! D23 D(27,2,4,5) -19.4771 estimate D2E/DX2 ! ! D24 D(27,2,4,6) 147.5095 estimate D2E/DX2 ! ! D25 D(1,3,6,4) 52.0973 estimate D2E/DX2 ! ! D26 D(1,3,6,7) -62.983 estimate D2E/DX2 ! ! D27 D(1,3,6,8) 175.314 estimate D2E/DX2 ! ! D28 D(11,3,6,4) -68.2661 estimate D2E/DX2 ! ! D29 D(11,3,6,7) 176.6536 estimate D2E/DX2 ! ! D30 D(11,3,6,8) 54.9506 estimate D2E/DX2 ! ! D31 D(28,3,6,4) 169.5401 estimate D2E/DX2 ! ! D32 D(28,3,6,7) 54.4598 estimate D2E/DX2 ! ! D33 D(28,3,6,8) -67.2432 estimate D2E/DX2 ! ! D34 D(1,3,11,12) -36.6713 estimate D2E/DX2 ! ! D35 D(1,3,11,39) -170.5498 estimate D2E/DX2 ! ! D36 D(1,3,11,40) 79.551 estimate D2E/DX2 ! ! D37 D(6,3,11,12) 79.2825 estimate D2E/DX2 ! ! D38 D(6,3,11,39) -54.5961 estimate D2E/DX2 ! ! D39 D(6,3,11,40) -164.4952 estimate D2E/DX2 ! ! D40 D(28,3,11,12) -158.5647 estimate D2E/DX2 ! ! D41 D(28,3,11,39) 67.5568 estimate D2E/DX2 ! ! D42 D(28,3,11,40) -42.3423 estimate D2E/DX2 ! ! D43 D(2,4,5,9) 5.7026 estimate D2E/DX2 ! ! D44 D(2,4,5,29) 177.1591 estimate D2E/DX2 ! ! D45 D(6,4,5,9) -159.4017 estimate D2E/DX2 ! ! D46 D(6,4,5,29) 12.0548 estimate D2E/DX2 ! ! D47 D(2,4,6,3) -48.5382 estimate D2E/DX2 ! ! D48 D(2,4,6,7) 69.6197 estimate D2E/DX2 ! ! D49 D(2,4,6,8) -167.9022 estimate D2E/DX2 ! ! D50 D(5,4,6,3) 118.953 estimate D2E/DX2 ! ! D51 D(5,4,6,7) -122.8891 estimate D2E/DX2 ! ! D52 D(5,4,6,8) -0.4111 estimate D2E/DX2 ! ! D53 D(4,5,9,10) 94.3746 estimate D2E/DX2 ! ! D54 D(4,5,9,36) -30.7999 estimate D2E/DX2 ! ! D55 D(4,5,9,37) -141.7704 estimate D2E/DX2 ! ! D56 D(29,5,9,10) -77.3829 estimate D2E/DX2 ! ! D57 D(29,5,9,36) 157.4426 estimate D2E/DX2 ! ! D58 D(29,5,9,37) 46.4721 estimate D2E/DX2 ! ! D59 D(3,6,7,30) 174.807 estimate D2E/DX2 ! ! D60 D(3,6,7,31) -65.7733 estimate D2E/DX2 ! ! D61 D(3,6,7,32) 55.3059 estimate D2E/DX2 ! ! D62 D(4,6,7,30) 70.5075 estimate D2E/DX2 ! ! D63 D(4,6,7,31) -170.0728 estimate D2E/DX2 ! ! D64 D(4,6,7,32) -48.9936 estimate D2E/DX2 ! ! D65 D(8,6,7,30) -59.1619 estimate D2E/DX2 ! ! D66 D(8,6,7,31) 60.2578 estimate D2E/DX2 ! ! D67 D(8,6,7,32) -178.663 estimate D2E/DX2 ! ! D68 D(3,6,8,33) 66.2602 estimate D2E/DX2 ! ! D69 D(3,6,8,34) -174.5652 estimate D2E/DX2 ! ! D70 D(3,6,8,35) -53.1091 estimate D2E/DX2 ! ! D71 D(4,6,8,33) 174.4096 estimate D2E/DX2 ! ! D72 D(4,6,8,34) -66.4158 estimate D2E/DX2 ! ! D73 D(4,6,8,35) 55.0403 estimate D2E/DX2 ! ! D74 D(7,6,8,33) -60.3943 estimate D2E/DX2 ! ! D75 D(7,6,8,34) 58.7802 estimate D2E/DX2 ! ! D76 D(7,6,8,35) -179.7637 estimate D2E/DX2 ! ! D77 D(5,9,10,13) -15.1525 estimate D2E/DX2 ! ! D78 D(5,9,10,14) -157.3841 estimate D2E/DX2 ! ! D79 D(5,9,10,38) 94.0476 estimate D2E/DX2 ! ! D80 D(36,9,10,13) 108.116 estimate D2E/DX2 ! ! D81 D(36,9,10,14) -34.1157 estimate D2E/DX2 ! ! D82 D(36,9,10,38) -142.684 estimate D2E/DX2 ! ! D83 D(37,9,10,13) -137.0966 estimate D2E/DX2 ! ! D84 D(37,9,10,14) 80.6717 estimate D2E/DX2 ! ! D85 D(37,9,10,38) -27.8966 estimate D2E/DX2 ! ! D86 D(9,10,13,12) -50.3768 estimate D2E/DX2 ! ! D87 D(9,10,13,17) -170.8223 estimate D2E/DX2 ! ! D88 D(9,10,13,18) 76.3079 estimate D2E/DX2 ! ! D89 D(14,10,13,12) 88.9418 estimate D2E/DX2 ! ! D90 D(14,10,13,17) -31.5037 estimate D2E/DX2 ! ! D91 D(14,10,13,18) -144.3735 estimate D2E/DX2 ! ! D92 D(38,10,13,12) -161.735 estimate D2E/DX2 ! ! D93 D(38,10,13,17) 77.8195 estimate D2E/DX2 ! ! D94 D(38,10,13,18) -35.0503 estimate D2E/DX2 ! ! D95 D(9,10,14,15) -178.2336 estimate D2E/DX2 ! ! D96 D(9,10,14,20) 59.323 estimate D2E/DX2 ! ! D97 D(9,10,14,21) -61.1228 estimate D2E/DX2 ! ! D98 D(13,10,14,15) 39.307 estimate D2E/DX2 ! ! D99 D(13,10,14,20) -83.1364 estimate D2E/DX2 ! ! D100 D(13,10,14,21) 156.4177 estimate D2E/DX2 ! ! D101 D(38,10,14,15) -68.6712 estimate D2E/DX2 ! ! D102 D(38,10,14,20) 168.8854 estimate D2E/DX2 ! ! D103 D(38,10,14,21) 48.4395 estimate D2E/DX2 ! ! D104 D(3,11,12,13) -116.8443 estimate D2E/DX2 ! ! D105 D(3,11,12,19) 68.7076 estimate D2E/DX2 ! ! D106 D(39,11,12,13) 16.5806 estimate D2E/DX2 ! ! D107 D(39,11,12,19) -157.8676 estimate D2E/DX2 ! ! D108 D(40,11,12,13) 125.8347 estimate D2E/DX2 ! ! D109 D(40,11,12,19) -48.6134 estimate D2E/DX2 ! ! D110 D(11,12,13,10) 121.6917 estimate D2E/DX2 ! ! D111 D(11,12,13,17) -114.8943 estimate D2E/DX2 ! ! D112 D(11,12,13,18) -4.8317 estimate D2E/DX2 ! ! D113 D(19,12,13,10) -63.8648 estimate D2E/DX2 ! ! D114 D(19,12,13,17) 59.5492 estimate D2E/DX2 ! ! D115 D(19,12,13,18) 169.6118 estimate D2E/DX2 ! ! D116 D(10,13,17,16) 40.0112 estimate D2E/DX2 ! ! D117 D(10,13,17,45) 165.5059 estimate D2E/DX2 ! ! D118 D(10,13,17,46) -79.2632 estimate D2E/DX2 ! ! D119 D(12,13,17,16) -85.3205 estimate D2E/DX2 ! ! D120 D(12,13,17,45) 40.1742 estimate D2E/DX2 ! ! D121 D(12,13,17,46) 155.4051 estimate D2E/DX2 ! ! D122 D(18,13,17,16) 158.2975 estimate D2E/DX2 ! ! D123 D(18,13,17,45) -76.2078 estimate D2E/DX2 ! ! D124 D(18,13,17,46) 39.0231 estimate D2E/DX2 ! ! D125 D(10,13,18,47) -63.9678 estimate D2E/DX2 ! ! D126 D(10,13,18,48) 54.7808 estimate D2E/DX2 ! ! D127 D(10,13,18,49) 173.6801 estimate D2E/DX2 ! ! D128 D(12,13,18,47) 64.6085 estimate D2E/DX2 ! ! D129 D(12,13,18,48) -176.6429 estimate D2E/DX2 ! ! D130 D(12,13,18,49) -57.7436 estimate D2E/DX2 ! ! D131 D(17,13,18,47) 177.2561 estimate D2E/DX2 ! ! D132 D(17,13,18,48) -63.9953 estimate D2E/DX2 ! ! D133 D(17,13,18,49) 54.904 estimate D2E/DX2 ! ! D134 D(10,14,15,16) -54.047 estimate D2E/DX2 ! ! D135 D(10,14,15,41) -176.871 estimate D2E/DX2 ! ! D136 D(10,14,15,42) 65.7649 estimate D2E/DX2 ! ! D137 D(20,14,15,16) 71.0927 estimate D2E/DX2 ! ! D138 D(20,14,15,41) -51.7313 estimate D2E/DX2 ! ! D139 D(20,14,15,42) -169.0953 estimate D2E/DX2 ! ! D140 D(21,14,15,16) -173.1622 estimate D2E/DX2 ! ! D141 D(21,14,15,41) 64.0138 estimate D2E/DX2 ! ! D142 D(21,14,15,42) -53.3502 estimate D2E/DX2 ! ! D143 D(10,14,20,22) -144.1854 estimate D2E/DX2 ! ! D144 D(15,14,20,22) 91.3255 estimate D2E/DX2 ! ! D145 D(21,14,20,22) -23.0314 estimate D2E/DX2 ! ! D146 D(10,14,21,23) 121.4756 estimate D2E/DX2 ! ! D147 D(15,14,21,23) -117.7363 estimate D2E/DX2 ! ! D148 D(20,14,21,23) -1.9211 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 61.8745 estimate D2E/DX2 ! ! D150 D(14,15,16,43) -62.1371 estimate D2E/DX2 ! ! D151 D(14,15,16,44) -178.3789 estimate D2E/DX2 ! ! D152 D(41,15,16,17) -174.1432 estimate D2E/DX2 ! ! D153 D(41,15,16,43) 61.8452 estimate D2E/DX2 ! ! D154 D(41,15,16,44) -54.3967 estimate D2E/DX2 ! ! D155 D(42,15,16,17) -59.1286 estimate D2E/DX2 ! ! D156 D(42,15,16,43) 176.8598 estimate D2E/DX2 ! ! D157 D(42,15,16,44) 60.618 estimate D2E/DX2 ! ! D158 D(15,16,17,13) -55.7659 estimate D2E/DX2 ! ! D159 D(15,16,17,45) 178.3625 estimate D2E/DX2 ! ! D160 D(15,16,17,46) 65.8873 estimate D2E/DX2 ! ! D161 D(43,16,17,13) 68.1103 estimate D2E/DX2 ! ! D162 D(43,16,17,45) -57.7613 estimate D2E/DX2 ! ! D163 D(43,16,17,46) -170.2365 estimate D2E/DX2 ! ! D164 D(44,16,17,13) -175.4474 estimate D2E/DX2 ! ! D165 D(44,16,17,45) 58.681 estimate D2E/DX2 ! ! D166 D(44,16,17,46) -53.7943 estimate D2E/DX2 ! ! D167 D(14,20,22,23) 45.6278 estimate D2E/DX2 ! ! D168 D(14,20,22,50) 166.0958 estimate D2E/DX2 ! ! D169 D(14,20,22,51) -74.275 estimate D2E/DX2 ! ! D170 D(14,21,23,22) 32.619 estimate D2E/DX2 ! ! D171 D(14,21,23,52) 154.1383 estimate D2E/DX2 ! ! D172 D(14,21,23,53) -87.3308 estimate D2E/DX2 ! ! D173 D(20,22,23,21) -51.6308 estimate D2E/DX2 ! ! D174 D(20,22,23,52) -173.2799 estimate D2E/DX2 ! ! D175 D(20,22,23,53) 68.2248 estimate D2E/DX2 ! ! D176 D(50,22,23,21) -172.3143 estimate D2E/DX2 ! ! D177 D(50,22,23,52) 66.0365 estimate D2E/DX2 ! ! D178 D(50,22,23,53) -52.4587 estimate D2E/DX2 ! ! D179 D(51,22,23,21) 68.4877 estimate D2E/DX2 ! ! D180 D(51,22,23,52) -53.1615 estimate D2E/DX2 ! ! D181 D(51,22,23,53) -171.6567 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 -2.787778 -0.886259 -1.869753 2 6 0 -1.831131 -1.672893 -0.952248 3 6 0 -3.399559 0.163057 -0.917691 4 6 0 -2.166565 -1.126858 0.422298 5 6 0 -1.302456 -0.849301 1.409568 6 6 0 -3.596965 -0.640300 0.399741 7 6 0 -4.585190 -1.823821 0.293511 8 6 0 -4.100444 0.214687 1.576688 9 6 0 0.189950 -0.922329 1.274928 10 6 0 0.890102 0.424561 0.913211 11 6 0 -2.466644 1.408728 -0.798881 12 6 0 -0.931388 1.249333 -0.797665 13 6 0 0.013908 1.620877 0.371856 14 6 0 2.284223 0.161354 0.250219 15 6 0 3.021411 1.474651 -0.079690 16 6 0 2.162327 2.411121 -0.932090 17 6 0 0.903935 2.791267 -0.148287 18 6 0 -0.768779 2.300124 1.530217 19 8 0 -0.414635 0.892521 -1.832794 20 16 0 2.170576 -0.834262 -1.287563 21 16 0 3.365641 -0.743115 1.439907 22 6 0 3.713898 -1.759740 -1.043236 23 6 0 3.694596 -2.211552 0.420685 24 1 0 -2.303875 -0.446012 -2.766934 25 1 0 -3.582369 -1.551733 -2.278950 26 1 0 -2.043164 -2.765892 -0.985158 27 1 0 -0.773254 -1.533171 -1.252558 28 1 0 -4.400181 0.497342 -1.286461 29 1 0 -1.674054 -0.411095 2.347381 30 1 0 -4.602482 -2.403897 1.244317 31 1 0 -5.619371 -1.460038 0.098062 32 1 0 -4.354206 -2.562193 -0.501453 33 1 0 -5.132506 0.581631 1.375312 34 1 0 -4.135228 -0.374465 2.520896 35 1 0 -3.497004 1.117234 1.786835 36 1 0 0.426141 -1.714231 0.535061 37 1 0 0.588943 -1.332100 2.233238 38 1 0 1.183156 0.844698 1.913437 39 1 0 -2.813198 2.085318 0.005664 40 1 0 -2.661161 2.015339 -1.718946 41 1 0 3.988199 1.279912 -0.602360 42 1 0 3.281962 2.012210 0.863917 43 1 0 1.913856 1.955409 -1.914989 44 1 0 2.745283 3.333905 -1.170851 45 1 0 0.289912 3.498200 -0.756401 46 1 0 1.272954 3.393019 0.717761 47 1 0 -1.508880 1.643598 2.017487 48 1 0 -0.100907 2.630443 2.357547 49 1 0 -1.306654 3.215787 1.195954 50 1 0 3.773746 -2.635209 -1.729881 51 1 0 4.601603 -1.115502 -1.244118 52 1 0 4.661572 -2.687989 0.702877 53 1 0 2.894062 -2.972894 0.577879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4208181 0.1737351 0.1591571 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 2562.5756455909 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 = 2562.4946923255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.50D-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= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2545 343. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2275 1529. Error on total polarization charges = 0.01159 SCF Done: E(RB3LYP) = -1651.86510535 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0070 ********************************************************************** 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 -- -88.87236 -88.87092 -19.13539 -10.27399 -10.25229 Alpha occ. eigenvalues -- -10.22379 -10.22301 -10.21294 -10.21166 -10.19685 Alpha occ. eigenvalues -- -10.19655 -10.19141 -10.18832 -10.18743 -10.18165 Alpha occ. eigenvalues -- -10.18141 -10.18006 -10.17783 -10.17721 -10.17673 Alpha occ. eigenvalues -- -10.17650 -10.17456 -10.17358 -7.93419 -7.93206 Alpha occ. eigenvalues -- -5.89932 -5.89716 -5.89579 -5.89365 -5.88859 Alpha occ. eigenvalues -- -5.88658 -1.04498 -0.86993 -0.86244 -0.82616 Alpha occ. eigenvalues -- -0.78369 -0.77640 -0.75733 -0.75056 -0.73099 Alpha occ. eigenvalues -- -0.72457 -0.69740 -0.67191 -0.66452 -0.65299 Alpha occ. eigenvalues -- -0.64523 -0.61348 -0.59557 -0.58671 -0.57662 Alpha occ. eigenvalues -- -0.55127 -0.53107 -0.49940 -0.49102 -0.47894 Alpha occ. eigenvalues -- -0.47624 -0.46777 -0.46422 -0.45892 -0.45091 Alpha occ. eigenvalues -- -0.44726 -0.43337 -0.43134 -0.42540 -0.42018 Alpha occ. eigenvalues -- -0.41306 -0.40160 -0.39461 -0.38716 -0.38589 Alpha occ. eigenvalues -- -0.38377 -0.38101 -0.37425 -0.37262 -0.36548 Alpha occ. eigenvalues -- -0.36133 -0.35624 -0.35181 -0.35026 -0.34636 Alpha occ. eigenvalues -- -0.33925 -0.33483 -0.32601 -0.32513 -0.31684 Alpha occ. eigenvalues -- -0.31610 -0.30841 -0.30303 -0.30136 -0.29061 Alpha occ. eigenvalues -- -0.28584 -0.23726 -0.23419 -0.22572 -0.21834 Alpha virt. eigenvalues -- -0.01904 0.00679 0.02256 0.05057 0.06979 Alpha virt. eigenvalues -- 0.07375 0.08107 0.09373 0.09939 0.10408 Alpha virt. eigenvalues -- 0.11263 0.11448 0.11824 0.12262 0.12452 Alpha virt. eigenvalues -- 0.13116 0.13461 0.14014 0.14684 0.14883 Alpha virt. eigenvalues -- 0.15856 0.15986 0.16282 0.16505 0.17243 Alpha virt. eigenvalues -- 0.17610 0.17863 0.18235 0.18430 0.19136 Alpha virt. eigenvalues -- 0.19585 0.19930 0.20140 0.20691 0.21328 Alpha virt. eigenvalues -- 0.21713 0.21782 0.22410 0.22966 0.23205 Alpha virt. eigenvalues -- 0.24023 0.24197 0.24319 0.25598 0.26268 Alpha virt. eigenvalues -- 0.26283 0.27270 0.27976 0.28695 0.29690 Alpha virt. eigenvalues -- 0.30610 0.31890 0.32384 0.33562 0.34569 Alpha virt. eigenvalues -- 0.35613 0.36485 0.37250 0.39325 0.40506 Alpha virt. eigenvalues -- 0.40688 0.42184 0.43727 0.44976 0.46053 Alpha virt. eigenvalues -- 0.47347 0.47910 0.49204 0.49954 0.51028 Alpha virt. eigenvalues -- 0.52220 0.52539 0.52810 0.53967 0.55631 Alpha virt. eigenvalues -- 0.55914 0.56416 0.56985 0.57511 0.58369 Alpha virt. eigenvalues -- 0.58982 0.59639 0.60880 0.61447 0.62202 Alpha virt. eigenvalues -- 0.62567 0.63022 0.64156 0.64738 0.65479 Alpha virt. eigenvalues -- 0.65710 0.66456 0.67119 0.68097 0.68576 Alpha virt. eigenvalues -- 0.69044 0.69776 0.70585 0.71348 0.71825 Alpha virt. eigenvalues -- 0.72953 0.73033 0.73691 0.74380 0.75635 Alpha virt. eigenvalues -- 0.76669 0.77660 0.78477 0.78999 0.80162 Alpha virt. eigenvalues -- 0.80599 0.81546 0.81988 0.82425 0.82782 Alpha virt. eigenvalues -- 0.82987 0.83573 0.84345 0.85074 0.85399 Alpha virt. eigenvalues -- 0.85844 0.86177 0.86473 0.87101 0.87373 Alpha virt. eigenvalues -- 0.88140 0.88451 0.88499 0.88890 0.89798 Alpha virt. eigenvalues -- 0.89897 0.90116 0.90744 0.91247 0.91856 Alpha virt. eigenvalues -- 0.92609 0.92725 0.93166 0.93603 0.94094 Alpha virt. eigenvalues -- 0.94832 0.95200 0.95735 0.96672 0.97125 Alpha virt. eigenvalues -- 0.98042 0.98357 0.98599 0.99165 1.00140 Alpha virt. eigenvalues -- 1.01004 1.01808 1.02430 1.02542 1.04581 Alpha virt. eigenvalues -- 1.05278 1.07013 1.07650 1.09531 1.10188 Alpha virt. eigenvalues -- 1.10947 1.11805 1.12998 1.14014 1.16840 Alpha virt. eigenvalues -- 1.17850 1.19331 1.20377 1.22546 1.24158 Alpha virt. eigenvalues -- 1.25974 1.26801 1.29275 1.30507 1.33208 Alpha virt. eigenvalues -- 1.35015 1.37159 1.38192 1.40727 1.42589 Alpha virt. eigenvalues -- 1.42747 1.43733 1.44602 1.45492 1.46959 Alpha virt. eigenvalues -- 1.48005 1.50673 1.51068 1.51953 1.53422 Alpha virt. eigenvalues -- 1.54610 1.55810 1.58362 1.59876 1.60939 Alpha virt. eigenvalues -- 1.62013 1.63547 1.64418 1.66074 1.67246 Alpha virt. eigenvalues -- 1.69327 1.70359 1.71324 1.72366 1.73635 Alpha virt. eigenvalues -- 1.74856 1.75115 1.75716 1.77553 1.77739 Alpha virt. eigenvalues -- 1.79076 1.79446 1.80681 1.81574 1.82343 Alpha virt. eigenvalues -- 1.82888 1.84509 1.85154 1.85375 1.85874 Alpha virt. eigenvalues -- 1.86435 1.87118 1.88350 1.89183 1.89924 Alpha virt. eigenvalues -- 1.90917 1.91650 1.92406 1.93749 1.94083 Alpha virt. eigenvalues -- 1.95012 1.95533 1.96555 1.97144 1.98016 Alpha virt. eigenvalues -- 1.98922 1.99852 2.00764 2.01191 2.02493 Alpha virt. eigenvalues -- 2.03513 2.04385 2.04477 2.05083 2.05775 Alpha virt. eigenvalues -- 2.06719 2.07110 2.07648 2.07821 2.08814 Alpha virt. eigenvalues -- 2.09516 2.09989 2.10198 2.11090 2.11774 Alpha virt. eigenvalues -- 2.12824 2.13358 2.14196 2.14814 2.15274 Alpha virt. eigenvalues -- 2.16683 2.17083 2.18204 2.18857 2.19431 Alpha virt. eigenvalues -- 2.20190 2.21490 2.22848 2.24098 2.24346 Alpha virt. eigenvalues -- 2.26090 2.26435 2.27240 2.28219 2.29815 Alpha virt. eigenvalues -- 2.30253 2.30900 2.31956 2.32874 2.34200 Alpha virt. eigenvalues -- 2.34973 2.36260 2.37369 2.37763 2.38447 Alpha virt. eigenvalues -- 2.38910 2.39500 2.41350 2.42171 2.43505 Alpha virt. eigenvalues -- 2.44451 2.45980 2.46476 2.47470 2.48099 Alpha virt. eigenvalues -- 2.48334 2.48879 2.49574 2.50567 2.52307 Alpha virt. eigenvalues -- 2.53342 2.53950 2.54927 2.57263 2.57756 Alpha virt. eigenvalues -- 2.59331 2.59862 2.60729 2.61376 2.62056 Alpha virt. eigenvalues -- 2.62992 2.64471 2.65670 2.65948 2.66445 Alpha virt. eigenvalues -- 2.67130 2.68238 2.69354 2.69933 2.71365 Alpha virt. eigenvalues -- 2.71873 2.72417 2.74634 2.75050 2.75336 Alpha virt. eigenvalues -- 2.76634 2.77512 2.78158 2.78712 2.79270 Alpha virt. eigenvalues -- 2.79814 2.80548 2.81117 2.81705 2.82806 Alpha virt. eigenvalues -- 2.83901 2.84712 2.85742 2.86015 2.86431 Alpha virt. eigenvalues -- 2.86877 2.87830 2.88725 2.89852 2.91484 Alpha virt. eigenvalues -- 2.92798 2.95839 2.96640 2.99409 3.00418 Alpha virt. eigenvalues -- 3.01672 3.04177 3.07648 3.09823 3.11274 Alpha virt. eigenvalues -- 3.15982 3.17954 3.19556 3.21201 3.21951 Alpha virt. eigenvalues -- 3.24556 3.26949 3.28272 3.29393 3.31441 Alpha virt. eigenvalues -- 3.33022 3.33746 3.36745 3.38738 3.40446 Alpha virt. eigenvalues -- 3.41286 3.42224 3.42876 3.43217 3.44030 Alpha virt. eigenvalues -- 3.44886 3.45994 3.47290 3.47868 3.49684 Alpha virt. eigenvalues -- 3.50357 3.52773 3.53042 3.54683 3.56118 Alpha virt. eigenvalues -- 3.94048 4.00858 4.13898 4.22423 4.26574 Alpha virt. eigenvalues -- 4.36519 4.37856 4.41252 4.43177 4.48523 Alpha virt. eigenvalues -- 4.50617 4.55875 4.57881 4.61009 4.63573 Alpha virt. eigenvalues -- 4.66317 4.67270 4.76280 4.76775 4.84811 Alpha virt. eigenvalues -- 4.86608 4.88288 4.95474 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.194203 2 C -0.239320 3 C -0.066536 4 C 0.121866 5 C -0.180488 6 C 0.025935 7 C -0.315181 8 C -0.329542 9 C -0.220379 10 C -0.026740 11 C -0.234812 12 C 0.441246 13 C -0.020094 14 C -0.295925 15 C -0.152328 16 C -0.188575 17 C -0.175922 18 C -0.335024 19 O -0.476791 20 S 0.121757 21 S 0.084593 22 C -0.341096 23 C -0.332151 24 H 0.106726 25 H 0.091601 26 H 0.103518 27 H 0.134272 28 H 0.082985 29 H 0.084813 30 H 0.106190 31 H 0.099534 32 H 0.105160 33 H 0.101304 34 H 0.104241 35 H 0.103558 36 H 0.119337 37 H 0.110425 38 H 0.116501 39 H 0.105485 40 H 0.123122 41 H 0.105224 42 H 0.101623 43 H 0.121705 44 H 0.090266 45 H 0.096975 46 H 0.098432 47 H 0.108408 48 H 0.105063 49 H 0.108575 50 H 0.150478 51 H 0.146896 52 H 0.148347 53 H 0.148946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004124 2 C -0.001530 3 C 0.016448 4 C 0.121866 5 C -0.095675 6 C 0.025935 7 C -0.004296 8 C -0.020439 9 C 0.009384 10 C 0.089761 11 C -0.006206 12 C 0.441246 13 C -0.020094 14 C -0.295925 15 C 0.054520 16 C 0.023395 17 C 0.019485 18 C -0.012978 19 O -0.476791 20 S 0.121757 21 S 0.084593 22 C -0.043721 23 C -0.034859 Electronic spatial extent (au): = 7731.4135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8307 Y= 0.3124 Z= 1.4191 Tot= 1.6738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.9147 YY= -144.8741 ZZ= -163.1153 XY= -7.3838 XZ= -3.8929 YZ= 3.8331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7200 YY= 5.7606 ZZ= -12.4806 XY= -7.3838 XZ= -3.8929 YZ= 3.8331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9067 YYY= -2.8601 ZZZ= 2.2541 XYY= 26.3487 XXY= -27.5457 XXZ= -31.4482 XZZ= -7.9356 YZZ= -1.2887 YYZ= -7.6983 XYZ= 5.6147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6686.0617 YYYY= -2198.9871 ZZZZ= -1491.5079 XXXY= -171.1977 XXXZ= -87.0819 YYYX= -76.1608 YYYZ= 0.4320 ZZZX= -18.1059 ZZZY= 14.0194 XXYY= -1403.4597 XXZZ= -1414.8468 YYZZ= -611.1801 XXYZ= 12.9200 YYXZ= 4.9103 ZZXY= -8.3221 N-N= 2.562494692325D+03 E-N=-8.999965347912D+03 KE= 1.640447968334D+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 -0.000091526 0.019918692 -0.015529856 2 6 -0.007583264 0.009576979 0.009349080 3 6 0.010341766 0.013258822 -0.021891956 4 6 0.002164426 -0.011374503 0.022648173 5 6 0.000240104 -0.004962977 -0.004451442 6 6 0.000014561 -0.006269372 0.004102382 7 6 0.010961282 0.014535020 -0.003443594 8 6 0.004072710 -0.012055903 0.000481717 9 6 0.012956184 0.015388939 0.015494156 10 6 0.004271397 -0.027477858 0.018850209 11 6 0.002109893 -0.018375242 -0.027409134 12 6 0.013379995 -0.004278188 0.006300284 13 6 0.007556670 -0.012325156 -0.013109868 14 6 -0.007244205 -0.005639295 -0.013563751 15 6 -0.013688113 -0.008338993 -0.004519861 16 6 -0.008506012 0.003740022 -0.009450361 17 6 -0.017221790 -0.009818346 -0.010369929 18 6 0.015765207 -0.011635154 0.006278947 19 8 -0.016363126 0.018323328 -0.000253570 20 16 -0.000378784 0.017147573 -0.008894483 21 16 0.000161287 -0.004514283 0.016377330 22 6 -0.011513905 0.001577371 0.010961178 23 6 0.003171125 0.017579599 0.012999658 24 1 0.007818521 -0.007292531 0.008230288 25 1 -0.005021886 -0.010943298 0.002216541 26 1 -0.005612696 -0.007455618 -0.004549541 27 1 0.012088603 -0.001427741 -0.000997443 28 1 -0.009696577 -0.004618768 0.006839991 29 1 -0.002813638 0.008001218 -0.001692980 30 1 -0.006982420 -0.000977656 -0.010104734 31 1 -0.006080114 -0.000620814 0.008405156 32 1 0.000549626 -0.010934595 -0.001897350 33 1 -0.006206102 0.002666346 0.009264455 34 1 -0.006291486 0.003102920 -0.008924497 35 1 0.002944569 0.009091538 0.002287653 36 1 -0.002318731 -0.011094673 -0.004862767 37 1 -0.008661425 -0.000334277 -0.012391712 38 1 -0.004376762 0.012228116 -0.005481107 39 1 -0.001730179 0.009315319 0.006832895 40 1 0.002689692 0.001421506 0.012930191 41 1 0.014223358 -0.002202359 0.000444871 42 1 0.000949701 0.010352997 -0.001145095 43 1 0.003864488 -0.009091419 0.006421830 44 1 0.010244823 0.004648093 0.004753224 45 1 0.003020428 0.000719285 0.012111911 46 1 0.006168486 0.011381511 -0.002404599 47 1 -0.008175783 0.001029749 -0.004089326 48 1 -0.002557721 0.011093132 -0.004804225 49 1 -0.002608338 0.006847182 0.010061228 50 1 0.004494022 -0.011273192 -0.006096218 51 1 0.011370418 0.004427351 0.000444378 52 1 0.005409779 -0.005927299 -0.010562165 53 1 -0.011278538 -0.006113096 -0.002196159 ------------------------------------------------------------------- Cartesian Forces: Max 0.027477858 RMS 0.009547013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024493068 RMS 0.004440407 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 0.00245 0.00308 Eigenvalues --- 0.00331 0.00378 0.00401 0.00466 0.00611 Eigenvalues --- 0.00726 0.00962 0.01119 0.01334 0.01555 Eigenvalues --- 0.01723 0.01952 0.02175 0.02687 0.02727 Eigenvalues --- 0.03143 0.03587 0.03818 0.03879 0.03919 Eigenvalues --- 0.03977 0.04087 0.04304 0.04403 0.04624 Eigenvalues --- 0.04725 0.04768 0.04838 0.04893 0.04955 Eigenvalues --- 0.04984 0.04995 0.05000 0.05107 0.05206 Eigenvalues --- 0.05315 0.05391 0.05432 0.05432 0.05484 Eigenvalues --- 0.05664 0.05856 0.05911 0.06015 0.06273 Eigenvalues --- 0.06437 0.06785 0.06844 0.07105 0.07420 Eigenvalues --- 0.07836 0.07863 0.07933 0.08206 0.08482 Eigenvalues --- 0.09002 0.09168 0.09340 0.09567 0.09748 Eigenvalues --- 0.10009 0.10017 0.10322 0.10560 0.10649 Eigenvalues --- 0.10812 0.10960 0.11225 0.12110 0.12157 Eigenvalues --- 0.12982 0.13923 0.14332 0.15725 0.15906 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16988 Eigenvalues --- 0.18531 0.18754 0.19093 0.20334 0.21489 Eigenvalues --- 0.22108 0.22665 0.23236 0.24200 0.24405 Eigenvalues --- 0.24673 0.24736 0.24904 0.25469 0.26039 Eigenvalues --- 0.26258 0.26537 0.26659 0.26930 0.27130 Eigenvalues --- 0.27291 0.27769 0.27796 0.28037 0.28091 Eigenvalues --- 0.28470 0.28574 0.28722 0.29432 0.29852 Eigenvalues --- 0.31185 0.31658 0.31811 0.31838 0.31841 Eigenvalues --- 0.31850 0.31890 0.31921 0.31958 0.31972 Eigenvalues --- 0.31985 0.32067 0.32149 0.32149 0.32156 Eigenvalues --- 0.32188 0.32195 0.32210 0.32224 0.32234 Eigenvalues --- 0.32244 0.32251 0.32439 0.32561 0.32676 Eigenvalues --- 0.32686 0.32757 0.32933 0.33044 0.33372 Eigenvalues --- 0.33702 0.54452 0.99617 RFO step: Lambda=-2.86206851D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06068783 RMS(Int)= 0.00091291 Iteration 2 RMS(Cart)= 0.00205703 RMS(Int)= 0.00023225 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00023225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91274 0.00966 0.00000 0.03190 0.03214 2.94488 R2 2.91641 -0.00048 0.00000 0.00131 0.00131 2.91772 R3 2.09829 -0.01211 0.00000 -0.03417 -0.03417 2.06412 R4 2.10573 -0.01194 0.00000 -0.03409 -0.03409 2.07164 R5 2.86594 0.00379 0.00000 0.00911 0.00922 2.87516 R6 2.10489 -0.01028 0.00000 -0.02931 -0.02931 2.07558 R7 2.09479 -0.01187 0.00000 -0.03333 -0.03333 2.06146 R8 2.93971 0.00700 0.00000 0.02455 0.02444 2.96415 R9 2.94951 -0.00151 0.00000 -0.00788 -0.00794 2.94157 R10 2.11192 -0.01137 0.00000 -0.03279 -0.03279 2.07913 R11 2.53422 -0.00513 0.00000 -0.00635 -0.00628 2.52795 R12 2.85548 0.00728 0.00000 0.02420 0.02390 2.87938 R13 2.83505 -0.00012 0.00000 0.00393 0.00380 2.83886 R14 2.07836 -0.00827 0.00000 -0.02263 -0.02263 2.05573 R15 2.92059 -0.00048 0.00000 -0.00155 -0.00155 2.91903 R16 2.90901 -0.00529 0.00000 -0.01681 -0.01681 2.89220 R17 2.10500 -0.01187 0.00000 -0.03385 -0.03385 2.07115 R18 2.10437 -0.01037 0.00000 -0.02955 -0.02955 2.07482 R19 2.09625 -0.01067 0.00000 -0.03003 -0.03003 2.06622 R20 2.10461 -0.01113 0.00000 -0.03174 -0.03174 2.07287 R21 2.10417 -0.01130 0.00000 -0.03219 -0.03219 2.07198 R22 2.08974 -0.00923 0.00000 -0.02571 -0.02571 2.06403 R23 2.94892 0.00123 0.00000 0.00560 0.00564 2.95455 R24 2.09606 -0.01061 0.00000 -0.02984 -0.02984 2.06622 R25 2.10894 -0.01292 0.00000 -0.03708 -0.03708 2.07187 R26 2.98311 0.00464 0.00000 0.01297 0.01306 2.99617 R27 2.95934 0.00313 0.00000 0.00939 0.00944 2.96878 R28 2.12361 -0.01373 0.00000 -0.04034 -0.04034 2.08327 R29 2.91681 0.00219 0.00000 0.00203 0.00216 2.91897 R30 2.09169 -0.00993 0.00000 -0.02773 -0.02773 2.06396 R31 2.11475 -0.01249 0.00000 -0.03619 -0.03619 2.07856 R32 2.92719 0.00507 0.00000 0.01238 0.01228 2.93947 R33 2.28793 0.02449 0.00000 0.02390 0.02390 2.31183 R34 2.94731 0.00270 0.00000 0.00867 0.00866 2.95597 R35 2.93716 -0.00476 0.00000 -0.01577 -0.01577 2.92139 R36 2.91351 -0.00040 0.00000 -0.00030 -0.00030 2.91321 R37 3.46853 0.01397 0.00000 0.05343 0.05354 3.52207 R38 3.48596 0.01545 0.00000 0.06170 0.06177 3.54773 R39 2.89171 -0.00139 0.00000 -0.00595 -0.00591 2.88579 R40 2.10921 -0.01337 0.00000 -0.03839 -0.03839 2.07083 R41 2.11045 -0.01012 0.00000 -0.02913 -0.02913 2.08133 R42 2.89221 -0.00361 0.00000 -0.00947 -0.00953 2.88268 R43 2.10049 -0.01118 0.00000 -0.03168 -0.03168 2.06881 R44 2.11140 -0.01205 0.00000 -0.03472 -0.03472 2.07668 R45 2.10989 -0.01201 0.00000 -0.03452 -0.03452 2.07536 R46 2.11136 -0.01200 0.00000 -0.03457 -0.03457 2.07679 R47 2.08402 -0.00854 0.00000 -0.02358 -0.02358 2.06044 R48 2.10400 -0.01085 0.00000 -0.03091 -0.03091 2.07309 R49 2.10387 -0.01187 0.00000 -0.03382 -0.03382 2.07005 R50 3.43184 0.00439 0.00000 0.01497 0.01494 3.44678 R51 3.43459 0.00277 0.00000 0.01033 0.01024 3.44483 R52 2.89540 -0.00198 0.00000 -0.00772 -0.00781 2.88759 R53 2.10559 -0.01254 0.00000 -0.03582 -0.03582 2.06977 R54 2.10721 -0.01220 0.00000 -0.03493 -0.03493 2.07228 R55 2.10572 -0.01203 0.00000 -0.03436 -0.03436 2.07136 R56 2.10872 -0.01300 0.00000 -0.03731 -0.03731 2.07141 A1 1.79858 0.00078 0.00000 0.00951 0.00931 1.80789 A2 1.99636 -0.00145 0.00000 -0.01879 -0.01886 1.97750 A3 1.93519 0.00057 0.00000 0.00856 0.00871 1.94390 A4 1.98410 -0.00133 0.00000 -0.01760 -0.01757 1.96653 A5 1.92828 -0.00098 0.00000 -0.00816 -0.00824 1.92004 A6 1.82434 0.00230 0.00000 0.02556 0.02560 1.84994 A7 1.79106 0.00315 0.00000 0.02071 0.02070 1.81176 A8 1.94449 -0.00114 0.00000 -0.00104 -0.00108 1.94341 A9 1.94627 0.00138 0.00000 0.01005 0.01017 1.95644 A10 1.91556 -0.00005 0.00000 0.00341 0.00334 1.91890 A11 1.99460 -0.00320 0.00000 -0.02545 -0.02563 1.96897 A12 1.87270 -0.00013 0.00000 -0.00684 -0.00693 1.86577 A13 1.79427 -0.00207 0.00000 -0.00920 -0.00949 1.78478 A14 1.93120 0.00256 0.00000 0.00689 0.00678 1.93799 A15 1.93343 0.00160 0.00000 0.02118 0.02109 1.95453 A16 2.00814 -0.00289 0.00000 -0.02588 -0.02600 1.98214 A17 1.89684 0.00408 0.00000 0.03803 0.03774 1.93458 A18 1.89817 -0.00296 0.00000 -0.02720 -0.02686 1.87131 A19 2.21335 0.00258 0.00000 0.00194 0.00180 2.21515 A20 1.88786 -0.00571 0.00000 -0.02295 -0.02328 1.86457 A21 2.15832 0.00272 0.00000 0.01297 0.01273 2.17105 A22 2.17104 -0.00034 0.00000 0.00052 0.00006 2.17109 A23 2.08576 -0.00228 0.00000 -0.01330 -0.01308 2.07268 A24 2.01753 0.00250 0.00000 0.01194 0.01215 2.02969 A25 1.62963 0.00546 0.00000 0.04161 0.04173 1.67137 A26 2.00247 -0.00633 0.00000 -0.04496 -0.04505 1.95742 A27 1.98468 -0.00050 0.00000 -0.00128 -0.00094 1.98374 A28 1.93878 0.00060 0.00000 0.01166 0.01246 1.95124 A29 2.06807 -0.00544 0.00000 -0.03121 -0.03139 2.03669 A30 1.84288 0.00514 0.00000 0.01981 0.01951 1.86239 A31 1.92841 -0.00323 0.00000 -0.01809 -0.01817 1.91024 A32 1.93449 0.00086 0.00000 0.00417 0.00418 1.93867 A33 2.01069 -0.00344 0.00000 -0.01687 -0.01692 1.99377 A34 1.88127 0.00074 0.00000 0.00125 0.00124 1.88251 A35 1.84244 0.00384 0.00000 0.02114 0.02102 1.86345 A36 1.85985 0.00171 0.00000 0.01076 0.01079 1.87064 A37 1.92606 -0.00216 0.00000 -0.01083 -0.01087 1.91519 A38 1.94408 -0.00037 0.00000 -0.00347 -0.00352 1.94056 A39 2.00437 -0.00355 0.00000 -0.01791 -0.01796 1.98641 A40 1.87414 0.00098 0.00000 0.00334 0.00331 1.87744 A41 1.84536 0.00362 0.00000 0.02199 0.02194 1.86731 A42 1.86266 0.00202 0.00000 0.00973 0.00968 1.87234 A43 2.00989 -0.00171 0.00000 -0.00448 -0.00434 2.00554 A44 1.88225 0.00334 0.00000 0.01995 0.01946 1.90171 A45 1.87178 0.00584 0.00000 0.04387 0.04378 1.91556 A46 1.94557 -0.00377 0.00000 -0.03266 -0.03287 1.91270 A47 1.93430 -0.00545 0.00000 -0.04413 -0.04412 1.89018 A48 1.80751 0.00268 0.00000 0.02407 0.02250 1.83000 A49 2.07665 0.00014 0.00000 -0.01854 -0.01910 2.05756 A50 1.93103 -0.00082 0.00000 -0.00913 -0.01028 1.92074 A51 1.80635 0.00115 0.00000 0.02519 0.02558 1.83193 A52 2.06725 -0.00164 0.00000 -0.01446 -0.01519 2.05206 A53 1.73823 0.00107 0.00000 0.02322 0.02338 1.76161 A54 1.77982 0.00128 0.00000 0.01502 0.01523 1.79505 A55 2.10849 -0.00301 0.00000 -0.02962 -0.03007 2.07842 A56 1.93482 -0.00057 0.00000 -0.00578 -0.00631 1.92851 A57 1.84018 0.00031 0.00000 0.00404 0.00426 1.84444 A58 1.95408 0.00170 0.00000 0.00297 0.00265 1.95673 A59 1.80238 -0.00030 0.00000 0.00220 0.00203 1.80440 A60 1.78425 0.00288 0.00000 0.04067 0.04061 1.82486 A61 2.19299 -0.00210 0.00000 -0.01698 -0.01746 2.17554 A62 2.04238 0.00198 0.00000 0.01064 0.01041 2.05279 A63 2.04400 -0.00005 0.00000 0.00283 0.00271 2.04671 A64 1.99970 0.00112 0.00000 -0.00559 -0.00565 1.99404 A65 1.94585 -0.00046 0.00000 -0.00405 -0.00415 1.94170 A66 1.93383 -0.00393 0.00000 -0.02678 -0.02655 1.90728 A67 1.85089 -0.00324 0.00000 -0.02138 -0.02170 1.82919 A68 1.93929 0.00278 0.00000 0.02564 0.02552 1.96480 A69 1.78029 0.00410 0.00000 0.03744 0.03748 1.81777 A70 1.95313 -0.00049 0.00000 -0.00457 -0.00453 1.94860 A71 1.97224 -0.00122 0.00000 -0.01069 -0.01069 1.96155 A72 1.90843 -0.00067 0.00000 -0.01330 -0.01344 1.89499 A73 1.88849 0.00170 0.00000 0.01914 0.01903 1.90752 A74 1.84975 0.00165 0.00000 0.01638 0.01643 1.86618 A75 1.88669 -0.00079 0.00000 -0.00515 -0.00541 1.88128 A76 1.95202 0.00091 0.00000 0.00373 0.00354 1.95556 A77 1.94523 -0.00380 0.00000 -0.02994 -0.02989 1.91534 A78 1.91853 -0.00163 0.00000 -0.01616 -0.01623 1.90229 A79 1.90944 0.00297 0.00000 0.02615 0.02615 1.93559 A80 1.88290 0.00113 0.00000 0.01396 0.01408 1.89698 A81 1.85205 0.00056 0.00000 0.00367 0.00292 1.85496 A82 1.90533 0.00212 0.00000 0.01040 0.01034 1.91567 A83 1.94676 -0.00156 0.00000 -0.01697 -0.01701 1.92976 A84 1.90875 -0.00039 0.00000 0.00380 0.00386 1.91260 A85 1.95077 -0.00105 0.00000 -0.01163 -0.01168 1.93909 A86 1.91059 -0.00101 0.00000 -0.00280 -0.00279 1.90780 A87 1.84032 0.00184 0.00000 0.01759 0.01763 1.85795 A88 2.04160 -0.00049 0.00000 -0.00577 -0.00592 2.03568 A89 1.92085 -0.00225 0.00000 -0.02050 -0.02043 1.90042 A90 1.91148 -0.00334 0.00000 -0.02599 -0.02599 1.88550 A91 1.90764 0.00232 0.00000 0.01207 0.01190 1.91954 A92 1.83297 0.00362 0.00000 0.03844 0.03844 1.87141 A93 1.83673 0.00045 0.00000 0.00512 0.00430 1.84103 A94 1.99004 -0.00076 0.00000 -0.00192 -0.00192 1.98813 A95 1.96208 -0.00667 0.00000 -0.03420 -0.03445 1.92764 A96 1.95947 -0.00375 0.00000 -0.02313 -0.02344 1.93603 A97 1.82436 0.00522 0.00000 0.03358 0.03364 1.85800 A98 1.87345 0.00230 0.00000 0.01030 0.01024 1.88369 A99 1.84305 0.00491 0.00000 0.02209 0.02154 1.86459 A100 1.68212 -0.00447 0.00000 -0.01556 -0.01528 1.66684 A101 1.71185 -0.00093 0.00000 -0.00025 -0.00016 1.71169 A102 1.84223 0.00630 0.00000 0.02876 0.02877 1.87100 A103 1.94244 -0.00542 0.00000 -0.03609 -0.03616 1.90628 A104 1.93678 -0.00154 0.00000 -0.00701 -0.00717 1.92961 A105 1.93669 0.00027 0.00000 0.00793 0.00809 1.94478 A106 1.93106 -0.00115 0.00000 -0.00282 -0.00279 1.92827 A107 1.87567 0.00144 0.00000 0.00878 0.00860 1.88427 A108 1.87531 0.00040 0.00000 -0.00267 -0.00276 1.87255 A109 1.93959 -0.00402 0.00000 -0.03148 -0.03137 1.90823 A110 1.92026 0.00088 0.00000 0.00508 0.00511 1.92537 A111 1.93597 0.00326 0.00000 0.01564 0.01552 1.95149 A112 1.92285 -0.00145 0.00000 0.00099 0.00096 1.92381 A113 1.87042 0.00090 0.00000 0.01247 0.01233 1.88275 D1 0.14297 -0.00018 0.00000 -0.00129 -0.00141 0.14156 D2 2.19154 0.00100 0.00000 0.01376 0.01373 2.20527 D3 -1.99971 0.00100 0.00000 0.01118 0.01108 -1.98864 D4 2.30541 -0.00214 0.00000 -0.02746 -0.02751 2.27790 D5 -1.92920 -0.00096 0.00000 -0.01241 -0.01238 -1.94157 D6 0.16273 -0.00096 0.00000 -0.01500 -0.01503 0.14771 D7 -1.92036 0.00026 0.00000 -0.00106 -0.00115 -1.92151 D8 0.12822 0.00144 0.00000 0.01399 0.01398 0.14220 D9 2.22014 0.00144 0.00000 0.01140 0.01133 2.23148 D10 -0.67949 0.00229 0.00000 0.02933 0.02936 -0.65013 D11 1.47344 -0.00106 0.00000 -0.00337 -0.00360 1.46984 D12 -2.70316 -0.00202 0.00000 -0.01897 -0.01889 -2.72205 D13 -2.85000 0.00431 0.00000 0.05622 0.05625 -2.79375 D14 -0.69707 0.00097 0.00000 0.02352 0.02329 -0.67378 D15 1.40952 0.00000 0.00000 0.00792 0.00800 1.41752 D16 1.38866 0.00293 0.00000 0.04074 0.04075 1.42942 D17 -2.74159 -0.00042 0.00000 0.00803 0.00779 -2.73380 D18 -0.63500 -0.00138 0.00000 -0.00757 -0.00750 -0.64250 D19 -2.44972 -0.00009 0.00000 0.01127 0.01140 -2.43833 D20 0.46474 -0.00182 0.00000 -0.02546 -0.02516 0.43958 D21 1.76442 -0.00043 0.00000 -0.00006 -0.00012 1.76429 D22 -1.60430 -0.00215 0.00000 -0.03679 -0.03669 -1.64099 D23 -0.33994 0.00197 0.00000 0.02367 0.02346 -0.31648 D24 2.57453 0.00024 0.00000 -0.01305 -0.01310 2.56143 D25 0.90927 0.00020 0.00000 -0.02486 -0.02505 0.88422 D26 -1.09926 -0.00163 0.00000 -0.04780 -0.04742 -1.14668 D27 3.05981 -0.00315 0.00000 -0.03773 -0.03773 3.02208 D28 -1.19147 0.00001 0.00000 -0.01321 -0.01363 -1.20510 D29 3.08319 -0.00183 0.00000 -0.03615 -0.03601 3.04718 D30 0.95907 -0.00335 0.00000 -0.02608 -0.02632 0.93275 D31 2.95903 0.00275 0.00000 0.01112 0.01116 2.97019 D32 0.95050 0.00092 0.00000 -0.01182 -0.01122 0.93928 D33 -1.17362 -0.00060 0.00000 -0.00175 -0.00153 -1.17514 D34 -0.64004 0.00198 0.00000 -0.00064 -0.00040 -0.64043 D35 -2.97666 0.00325 0.00000 0.03413 0.03422 -2.94244 D36 1.38843 0.00002 0.00000 -0.01234 -0.01218 1.37625 D37 1.38374 -0.00074 0.00000 -0.02429 -0.02432 1.35942 D38 -0.95288 0.00054 0.00000 0.01047 0.01030 -0.94258 D39 -2.87098 -0.00270 0.00000 -0.03600 -0.03610 -2.90708 D40 -2.76748 0.00031 0.00000 -0.01351 -0.01317 -2.78064 D41 1.17909 0.00158 0.00000 0.02126 0.02145 1.20054 D42 -0.73901 -0.00165 0.00000 -0.02521 -0.02495 -0.76396 D43 0.09953 0.00050 0.00000 0.00618 0.00596 0.10549 D44 3.09201 -0.00023 0.00000 0.00013 -0.00015 3.09186 D45 -2.78208 0.00346 0.00000 0.05275 0.05311 -2.72897 D46 0.21040 0.00274 0.00000 0.04671 0.04701 0.25740 D47 -0.84715 0.00185 0.00000 0.03182 0.03153 -0.81562 D48 1.21509 -0.00243 0.00000 0.00479 0.00519 1.22028 D49 -2.93045 0.00090 0.00000 0.01770 0.01788 -2.91256 D50 2.07612 0.00022 0.00000 -0.00503 -0.00544 2.07068 D51 -2.14482 -0.00406 0.00000 -0.03206 -0.03178 -2.17660 D52 -0.00717 -0.00073 0.00000 -0.01916 -0.01908 -0.02626 D53 1.64715 -0.00048 0.00000 0.00660 0.00635 1.65350 D54 -0.53756 0.00308 0.00000 0.03702 0.03740 -0.50016 D55 -2.47436 -0.00423 0.00000 -0.01999 -0.02051 -2.49487 D56 -1.35059 0.00058 0.00000 0.01435 0.01424 -1.33634 D57 2.74789 0.00414 0.00000 0.04476 0.04529 2.79319 D58 0.81109 -0.00317 0.00000 -0.01224 -0.01262 0.79847 D59 3.05096 0.00198 0.00000 0.02478 0.02465 3.07561 D60 -1.14796 0.00136 0.00000 0.01731 0.01716 -1.13080 D61 0.96527 0.00178 0.00000 0.02252 0.02231 0.98758 D62 1.23059 -0.00174 0.00000 -0.00932 -0.00912 1.22147 D63 -2.96833 -0.00236 0.00000 -0.01680 -0.01661 -2.98494 D64 -0.85510 -0.00194 0.00000 -0.01159 -0.01146 -0.86656 D65 -1.03257 0.00100 0.00000 0.00786 0.00788 -1.02469 D66 1.05170 0.00038 0.00000 0.00039 0.00039 1.05209 D67 -3.11826 0.00080 0.00000 0.00559 0.00554 -3.11271 D68 1.15646 -0.00226 0.00000 -0.02122 -0.02123 1.13523 D69 -3.04674 -0.00269 0.00000 -0.02637 -0.02639 -3.07312 D70 -0.92693 -0.00292 0.00000 -0.02946 -0.02947 -0.95640 D71 3.04402 0.00103 0.00000 0.01222 0.01210 3.05612 D72 -1.15917 0.00060 0.00000 0.00707 0.00695 -1.15223 D73 0.96063 0.00036 0.00000 0.00398 0.00386 0.96450 D74 -1.05408 0.00233 0.00000 0.02240 0.02253 -1.03155 D75 1.02591 0.00189 0.00000 0.01725 0.01738 1.04329 D76 -3.13747 0.00166 0.00000 0.01416 0.01430 -3.12317 D77 -0.26446 -0.00112 0.00000 -0.01322 -0.01290 -0.27736 D78 -2.74687 0.00272 0.00000 0.04948 0.04963 -2.69724 D79 1.64144 0.00103 0.00000 0.02387 0.02406 1.66550 D80 1.88698 -0.00103 0.00000 -0.01652 -0.01656 1.87042 D81 -0.59543 0.00280 0.00000 0.04618 0.04597 -0.54946 D82 -2.49031 0.00111 0.00000 0.02057 0.02040 -2.46990 D83 -2.39279 -0.00331 0.00000 -0.03337 -0.03303 -2.42582 D84 1.40799 0.00053 0.00000 0.02933 0.02950 1.43749 D85 -0.48689 -0.00117 0.00000 0.00372 0.00393 -0.48295 D86 -0.87924 -0.00173 0.00000 -0.01817 -0.01813 -0.89737 D87 -2.98141 0.00207 0.00000 0.01714 0.01726 -2.96415 D88 1.33182 -0.00036 0.00000 -0.01049 -0.01035 1.32147 D89 1.55233 -0.00549 0.00000 -0.08395 -0.08373 1.46860 D90 -0.54984 -0.00169 0.00000 -0.04865 -0.04834 -0.59818 D91 -2.51979 -0.00412 0.00000 -0.07628 -0.07595 -2.59574 D92 -2.82281 -0.00388 0.00000 -0.05662 -0.05658 -2.87939 D93 1.35821 -0.00009 0.00000 -0.02132 -0.02119 1.33701 D94 -0.61174 -0.00251 0.00000 -0.04894 -0.04880 -0.66055 D95 -3.11076 -0.00193 0.00000 -0.02512 -0.02526 -3.13602 D96 1.03538 -0.00289 0.00000 -0.03891 -0.03890 0.99649 D97 -1.06679 -0.00062 0.00000 -0.01606 -0.01618 -1.08298 D98 0.68604 0.00114 0.00000 0.03894 0.03871 0.72475 D99 -1.45100 0.00017 0.00000 0.02515 0.02508 -1.42593 D100 2.73000 0.00245 0.00000 0.04800 0.04779 2.77779 D101 -1.19854 -0.00032 0.00000 0.00714 0.00710 -1.19144 D102 2.94761 -0.00128 0.00000 -0.00665 -0.00654 2.94106 D103 0.84543 0.00099 0.00000 0.01620 0.01617 0.86160 D104 -2.03932 -0.00124 0.00000 -0.02863 -0.02823 -2.06755 D105 1.19917 0.00088 0.00000 0.01545 0.01583 1.21501 D106 0.28939 -0.00349 0.00000 -0.06754 -0.06735 0.22203 D107 -2.75531 -0.00136 0.00000 -0.02347 -0.02329 -2.77860 D108 2.19623 0.00032 0.00000 -0.01863 -0.01841 2.17782 D109 -0.84846 0.00245 0.00000 0.02545 0.02565 -0.82281 D110 2.12392 0.00381 0.00000 0.08534 0.08532 2.20924 D111 -2.00528 0.00157 0.00000 0.06080 0.06103 -1.94425 D112 -0.08433 0.00590 0.00000 0.10472 0.10471 0.02038 D113 -1.11465 0.00179 0.00000 0.04161 0.04178 -1.07287 D114 1.03933 -0.00046 0.00000 0.01707 0.01750 1.05682 D115 2.96028 0.00387 0.00000 0.06099 0.06117 3.02146 D116 0.69833 0.00070 0.00000 0.02575 0.02573 0.72405 D117 2.88862 0.00151 0.00000 0.01963 0.01959 2.90822 D118 -1.38340 -0.00113 0.00000 -0.00060 -0.00043 -1.38383 D119 -1.48912 0.00181 0.00000 0.04995 0.04967 -1.43945 D120 0.70117 0.00262 0.00000 0.04383 0.04354 0.74471 D121 2.71233 -0.00002 0.00000 0.02361 0.02352 2.73585 D122 2.76281 -0.00179 0.00000 0.01370 0.01387 2.77668 D123 -1.33008 -0.00097 0.00000 0.00758 0.00773 -1.32234 D124 0.68108 -0.00361 0.00000 -0.01265 -0.01229 0.66880 D125 -1.11645 -0.00101 0.00000 -0.00984 -0.00989 -1.12634 D126 0.95611 0.00038 0.00000 0.00757 0.00732 0.96343 D127 3.03129 -0.00056 0.00000 -0.00393 -0.00388 3.02741 D128 1.12763 -0.00044 0.00000 -0.01829 -0.01869 1.10894 D129 -3.08300 0.00095 0.00000 -0.00087 -0.00147 -3.08447 D130 -1.00782 0.00002 0.00000 -0.01238 -0.01268 -1.02050 D131 3.09370 -0.00096 0.00000 -0.01365 -0.01310 3.08060 D132 -1.11693 0.00042 0.00000 0.00376 0.00412 -1.11281 D133 0.95826 -0.00051 0.00000 -0.00775 -0.00709 0.95116 D134 -0.94330 0.00021 0.00000 -0.00710 -0.00724 -0.95054 D135 -3.08698 -0.00152 0.00000 -0.02191 -0.02181 -3.10879 D136 1.14781 0.00113 0.00000 0.00204 0.00182 1.14963 D137 1.24080 -0.00045 0.00000 -0.01003 -0.01027 1.23053 D138 -0.90288 -0.00219 0.00000 -0.02485 -0.02484 -0.92773 D139 -2.95127 0.00047 0.00000 -0.00089 -0.00122 -2.95248 D140 -3.02225 0.00028 0.00000 0.00138 0.00142 -3.02083 D141 1.11725 -0.00146 0.00000 -0.01343 -0.01315 1.10410 D142 -0.93114 0.00120 0.00000 0.01052 0.01048 -0.92066 D143 -2.51651 0.00303 0.00000 0.03856 0.03847 -2.47804 D144 1.59393 0.00324 0.00000 0.03764 0.03770 1.63163 D145 -0.40197 0.00086 0.00000 0.01141 0.01140 -0.39058 D146 2.12015 -0.00112 0.00000 -0.02702 -0.02690 2.09325 D147 -2.05489 -0.00111 0.00000 -0.03019 -0.03021 -2.08509 D148 -0.03353 0.00130 0.00000 -0.00232 -0.00240 -0.03593 D149 1.07991 0.00009 0.00000 -0.01063 -0.01073 1.06918 D150 -1.08450 0.00100 0.00000 0.00844 0.00842 -1.07608 D151 -3.11330 -0.00010 0.00000 -0.00548 -0.00547 -3.11877 D152 -3.03937 -0.00202 0.00000 -0.02757 -0.02778 -3.06715 D153 1.07940 -0.00110 0.00000 -0.00850 -0.00863 1.07077 D154 -0.94940 -0.00220 0.00000 -0.02242 -0.02252 -0.97192 D155 -1.03199 0.00081 0.00000 -0.00210 -0.00209 -1.03407 D156 3.08679 0.00172 0.00000 0.01697 0.01706 3.10385 D157 1.05798 0.00062 0.00000 0.00305 0.00318 1.06116 D158 -0.97330 0.00027 0.00000 0.00381 0.00391 -0.96939 D159 3.11301 0.00172 0.00000 0.02604 0.02631 3.13932 D160 1.14995 -0.00158 0.00000 -0.00391 -0.00400 1.14595 D161 1.18875 -0.00094 0.00000 -0.01842 -0.01840 1.17035 D162 -1.00813 0.00051 0.00000 0.00381 0.00400 -1.00413 D163 -2.97119 -0.00279 0.00000 -0.02614 -0.02631 -2.99750 D164 -3.06213 0.00006 0.00000 -0.00543 -0.00541 -3.06755 D165 1.02418 0.00152 0.00000 0.01680 0.01699 1.04116 D166 -0.93889 -0.00178 0.00000 -0.01315 -0.01332 -0.95221 D167 0.79636 0.00083 0.00000 -0.00048 -0.00027 0.79609 D168 2.89892 0.00204 0.00000 0.00688 0.00657 2.90549 D169 -1.29634 -0.00075 0.00000 -0.01063 -0.01042 -1.30676 D170 0.56931 -0.00219 0.00000 -0.00609 -0.00612 0.56319 D171 2.69022 -0.00035 0.00000 -0.00762 -0.00751 2.68271 D172 -1.52421 -0.00118 0.00000 -0.00858 -0.00854 -1.53275 D173 -0.90113 -0.00199 0.00000 -0.00591 -0.00589 -0.90702 D174 -3.02431 0.00073 0.00000 0.02505 0.02516 -2.99914 D175 1.19075 -0.00151 0.00000 -0.00082 -0.00083 1.18992 D176 -3.00745 0.00054 0.00000 0.01562 0.01558 -2.99187 D177 1.15255 0.00326 0.00000 0.04659 0.04663 1.19919 D178 -0.91558 0.00102 0.00000 0.02072 0.02064 -0.89493 D179 1.19534 -0.00070 0.00000 0.00134 0.00136 1.19669 D180 -0.92784 0.00202 0.00000 0.03231 0.03240 -0.89544 D181 -2.99597 -0.00022 0.00000 0.00644 0.00641 -2.98956 Item Value Threshold Converged? Maximum Force 0.024493 0.000450 NO RMS Force 0.004440 0.000300 NO Maximum Displacement 0.262633 0.001800 NO RMS Displacement 0.061265 0.001200 NO Predicted change in Energy=-1.745591D-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 -2.728682 -0.969451 -1.843002 2 6 0 -1.777846 -1.723197 -0.865109 3 6 0 -3.370405 0.120162 -0.957092 4 6 0 -2.120590 -1.138801 0.497197 5 6 0 -1.263787 -0.823659 1.475001 6 6 0 -3.553088 -0.626927 0.409974 7 6 0 -4.570776 -1.784636 0.309596 8 6 0 -4.029433 0.280291 1.546827 9 6 0 0.231686 -0.877285 1.342846 10 6 0 0.907509 0.478175 0.954942 11 6 0 -2.454230 1.375077 -0.862993 12 6 0 -0.922375 1.184066 -0.809301 13 6 0 -0.016702 1.628398 0.374722 14 6 0 2.275828 0.210077 0.231131 15 6 0 2.978724 1.524788 -0.161320 16 6 0 2.077261 2.428661 -0.999414 17 6 0 0.837243 2.808139 -0.196080 18 6 0 -0.821035 2.268230 1.529522 19 8 0 -0.364726 0.785557 -1.822633 20 16 0 2.080538 -0.859471 -1.282699 21 16 0 3.417302 -0.685344 1.422688 22 6 0 3.623397 -1.799669 -1.032811 23 6 0 3.675163 -2.199605 0.441062 24 1 0 -2.214017 -0.555611 -2.713024 25 1 0 -3.504040 -1.635484 -2.239253 26 1 0 -1.974581 -2.803774 -0.869500 27 1 0 -0.727940 -1.590918 -1.130094 28 1 0 -4.340875 0.454405 -1.353287 29 1 0 -1.651205 -0.367578 2.383465 30 1 0 -4.613946 -2.316600 1.266872 31 1 0 -5.577775 -1.407094 0.088456 32 1 0 -4.329947 -2.528927 -0.454305 33 1 0 -5.038277 0.650685 1.327124 34 1 0 -4.076899 -0.265977 2.496315 35 1 0 -3.396074 1.155531 1.707447 36 1 0 0.496159 -1.642354 0.607839 37 1 0 0.674517 -1.226028 2.283238 38 1 0 1.220370 0.924691 1.913102 39 1 0 -2.811694 2.051986 -0.083949 40 1 0 -2.609223 1.927314 -1.801529 41 1 0 3.911067 1.301846 -0.692250 42 1 0 3.266435 2.064676 0.754542 43 1 0 1.803385 1.935381 -1.937594 44 1 0 2.624515 3.340757 -1.275539 45 1 0 0.187295 3.460274 -0.794753 46 1 0 1.173259 3.424920 0.649172 47 1 0 -1.525360 1.587140 2.007938 48 1 0 -0.144863 2.620531 2.318289 49 1 0 -1.381704 3.141540 1.178902 50 1 0 3.619760 -2.678796 -1.686071 51 1 0 4.494379 -1.187148 -1.295006 52 1 0 4.640152 -2.645458 0.708433 53 1 0 2.892316 -2.934339 0.662080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4207217 0.1767603 0.1620327 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 2572.3120705570 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 = 2572.2300556883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012541 -0.002439 -0.002706 Ang= 1.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1829 1267. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1829 1267. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.88216843 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.000698860 0.006024681 -0.002540803 2 6 -0.001073205 0.002537525 0.000242189 3 6 0.002879692 0.005033039 0.000065842 4 6 0.002463802 -0.000475981 0.001426651 5 6 -0.002952777 -0.000778347 -0.000594505 6 6 -0.001635631 -0.002787440 0.000770696 7 6 0.002683054 0.004065930 -0.000920482 8 6 0.000983432 -0.003860803 -0.000696857 9 6 0.008857413 0.005731339 0.004429339 10 6 -0.000774764 -0.009489564 0.006511131 11 6 -0.003617260 -0.007313852 -0.010935531 12 6 0.001557282 -0.000839213 0.003340317 13 6 0.003838402 -0.000056770 -0.006050165 14 6 -0.000248440 -0.001979700 -0.009074047 15 6 -0.002209238 -0.001674476 -0.001084506 16 6 -0.001305283 0.001278905 -0.001981733 17 6 -0.005246328 -0.002854618 -0.002226472 18 6 0.004006204 -0.002354516 0.003016313 19 8 -0.000639090 0.003662087 0.001135897 20 16 -0.003237141 0.004584348 -0.001343220 21 16 -0.000625261 -0.002291166 0.004102502 22 6 -0.003000174 -0.001570068 0.005615037 23 6 0.001288943 0.007871720 0.001059634 24 1 -0.000646459 -0.002860576 0.002543037 25 1 -0.000087416 -0.001854746 0.001058905 26 1 -0.000400357 -0.000538737 -0.000695009 27 1 0.001222354 0.000142631 -0.000565295 28 1 -0.000891052 -0.001045890 0.001982211 29 1 0.000453112 0.001475981 0.000238326 30 1 -0.000035636 -0.000624844 -0.000951483 31 1 -0.001077259 -0.000828132 0.000715464 32 1 -0.000947298 -0.001649114 -0.000040416 33 1 -0.000017303 0.000400071 0.001039207 34 1 -0.000338412 0.000698082 -0.000549625 35 1 0.000811961 0.002231562 0.000540444 36 1 -0.001291714 -0.002063032 -0.002239690 37 1 -0.001459132 -0.001661735 -0.002034905 38 1 -0.002746438 0.002183684 -0.001299187 39 1 0.000336394 0.001417212 0.003468010 40 1 -0.000717904 0.001155613 0.002594178 41 1 0.001694021 0.000603293 0.000827705 42 1 0.001025009 0.001358509 0.000573576 43 1 0.001438941 -0.000643413 0.001441535 44 1 0.001474988 -0.000289381 0.001024797 45 1 0.001285079 -0.000024991 0.000963455 46 1 0.001679200 0.001120929 0.000851687 47 1 -0.003105710 0.000402143 -0.001477759 48 1 -0.001527979 0.001834241 -0.000602860 49 1 -0.000640505 0.000532370 0.000479196 50 1 0.002049750 -0.000286788 -0.001880476 51 1 0.001301305 0.000249984 -0.000244254 52 1 -0.000646308 -0.002859314 -0.001631990 53 1 -0.000887721 -0.001038676 -0.000396011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010935531 RMS 0.002735347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005863342 RMS 0.001085431 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.71D-02 DEPred=-1.75D-02 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D-01 1.4103D+00 Trust test= 9.77D-01 RLast= 4.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00245 0.00248 0.00320 Eigenvalues --- 0.00329 0.00382 0.00407 0.00475 0.00606 Eigenvalues --- 0.00717 0.00952 0.01167 0.01377 0.01638 Eigenvalues --- 0.01729 0.02030 0.02186 0.02673 0.02838 Eigenvalues --- 0.03181 0.03636 0.03879 0.03937 0.04008 Eigenvalues --- 0.04083 0.04100 0.04382 0.04392 0.04657 Eigenvalues --- 0.04684 0.04799 0.04810 0.04880 0.04952 Eigenvalues --- 0.05005 0.05083 0.05092 0.05130 0.05301 Eigenvalues --- 0.05416 0.05490 0.05528 0.05543 0.05569 Eigenvalues --- 0.05689 0.05760 0.05848 0.06074 0.06260 Eigenvalues --- 0.06366 0.06880 0.06892 0.07242 0.07579 Eigenvalues --- 0.07733 0.07885 0.08137 0.08193 0.08496 Eigenvalues --- 0.08928 0.09177 0.09285 0.09531 0.09706 Eigenvalues --- 0.09929 0.10042 0.10344 0.10437 0.10794 Eigenvalues --- 0.10873 0.10898 0.11211 0.12058 0.12218 Eigenvalues --- 0.12845 0.13808 0.14278 0.15391 0.15761 Eigenvalues --- 0.15906 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16063 0.16938 Eigenvalues --- 0.18391 0.18764 0.19327 0.20205 0.20986 Eigenvalues --- 0.21692 0.22488 0.23237 0.23859 0.24238 Eigenvalues --- 0.24684 0.24754 0.24827 0.25420 0.25895 Eigenvalues --- 0.26253 0.26452 0.26629 0.26866 0.27230 Eigenvalues --- 0.27320 0.27786 0.27806 0.28032 0.28110 Eigenvalues --- 0.28488 0.28602 0.28717 0.29470 0.29786 Eigenvalues --- 0.31031 0.31586 0.31720 0.31837 0.31847 Eigenvalues --- 0.31857 0.31893 0.31931 0.31961 0.31978 Eigenvalues --- 0.32008 0.32063 0.32114 0.32150 0.32170 Eigenvalues --- 0.32191 0.32203 0.32215 0.32223 0.32236 Eigenvalues --- 0.32243 0.32420 0.32495 0.32562 0.32650 Eigenvalues --- 0.32713 0.32754 0.32920 0.33080 0.33520 Eigenvalues --- 0.33737 0.54482 0.99103 RFO step: Lambda=-4.13954955D-03 EMin= 2.29961255D-03 Quartic linear search produced a step of 0.22401. Iteration 1 RMS(Cart)= 0.03573310 RMS(Int)= 0.00121530 Iteration 2 RMS(Cart)= 0.00143926 RMS(Int)= 0.00017237 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00017237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94488 -0.00132 0.00720 -0.00709 0.00023 2.94511 R2 2.91772 0.00108 0.00029 0.00674 0.00706 2.92478 R3 2.06412 -0.00110 -0.00766 0.00116 -0.00650 2.05762 R4 2.07164 -0.00173 -0.00764 -0.00124 -0.00888 2.06276 R5 2.87516 0.00184 0.00207 0.00501 0.00711 2.88227 R6 2.07558 -0.00092 -0.00657 0.00103 -0.00554 2.07004 R7 2.06146 -0.00134 -0.00747 0.00017 -0.00730 2.05416 R8 2.96415 0.00151 0.00547 0.00247 0.00790 2.97205 R9 2.94157 0.00515 -0.00178 0.02165 0.01995 2.96152 R10 2.07913 -0.00227 -0.00735 -0.00356 -0.01090 2.06823 R11 2.52795 0.00055 -0.00141 0.00396 0.00250 2.53045 R12 2.87938 0.00080 0.00535 -0.00035 0.00476 2.88415 R13 2.83886 -0.00054 0.00085 0.00091 0.00157 2.84042 R14 2.05573 -0.00092 -0.00507 0.00014 -0.00493 2.05080 R15 2.91903 0.00103 -0.00035 0.00463 0.00429 2.92332 R16 2.89220 0.00109 -0.00377 0.00714 0.00338 2.89558 R17 2.07115 -0.00065 -0.00758 0.00274 -0.00485 2.06630 R18 2.07482 -0.00120 -0.00662 0.00003 -0.00659 2.06823 R19 2.06622 -0.00123 -0.00673 0.00004 -0.00669 2.05953 R20 2.07287 -0.00085 -0.00711 0.00166 -0.00545 2.06742 R21 2.07198 -0.00076 -0.00721 0.00206 -0.00515 2.06682 R22 2.06403 -0.00228 -0.00576 -0.00436 -0.01012 2.05392 R23 2.95455 0.00586 0.00126 0.02657 0.02776 2.98232 R24 2.06622 -0.00184 -0.00669 -0.00220 -0.00889 2.05733 R25 2.07187 -0.00146 -0.00831 0.00017 -0.00813 2.06373 R26 2.99617 0.00223 0.00293 0.00536 0.00840 3.00457 R27 2.96878 0.00286 0.00211 0.01083 0.01300 2.98178 R28 2.08327 -0.00269 -0.00904 -0.00417 -0.01320 2.07007 R29 2.91897 0.00015 0.00048 -0.00389 -0.00321 2.91576 R30 2.06396 -0.00155 -0.00621 -0.00142 -0.00763 2.05633 R31 2.07856 -0.00177 -0.00811 -0.00116 -0.00926 2.06930 R32 2.93947 0.00016 0.00275 -0.00488 -0.00209 2.93738 R33 2.31183 0.00304 0.00535 0.00035 0.00570 2.31753 R34 2.95597 0.00149 0.00194 0.00731 0.00925 2.96523 R35 2.92139 -0.00128 -0.00353 -0.00314 -0.00667 2.91471 R36 2.91321 -0.00103 -0.00007 -0.00634 -0.00643 2.90678 R37 3.52207 0.00460 0.01199 0.01624 0.02814 3.55021 R38 3.54773 0.00432 0.01384 0.01269 0.02649 3.57422 R39 2.88579 -0.00032 -0.00132 -0.00040 -0.00170 2.88409 R40 2.07083 -0.00105 -0.00860 0.00191 -0.00669 2.06413 R41 2.08133 -0.00105 -0.00652 0.00051 -0.00601 2.07531 R42 2.88268 -0.00089 -0.00214 -0.00182 -0.00401 2.87867 R43 2.06881 -0.00123 -0.00710 0.00028 -0.00682 2.06199 R44 2.07668 -0.00137 -0.00778 0.00013 -0.00764 2.06904 R45 2.07536 -0.00086 -0.00773 0.00204 -0.00569 2.06968 R46 2.07679 -0.00092 -0.00774 0.00182 -0.00593 2.07086 R47 2.06044 -0.00319 -0.00528 -0.00785 -0.01314 2.04731 R48 2.07309 -0.00138 -0.00693 -0.00040 -0.00733 2.06576 R49 2.07005 -0.00066 -0.00758 0.00268 -0.00490 2.06516 R50 3.44678 0.00176 0.00335 0.00771 0.01105 3.45783 R51 3.44483 0.00241 0.00229 0.00868 0.01106 3.45589 R52 2.88759 -0.00157 -0.00175 -0.00708 -0.00875 2.87884 R53 2.06977 -0.00066 -0.00802 0.00299 -0.00504 2.06473 R54 2.07228 -0.00129 -0.00782 0.00052 -0.00731 2.06497 R55 2.07136 -0.00116 -0.00770 0.00091 -0.00679 2.06457 R56 2.07141 -0.00131 -0.00836 0.00076 -0.00760 2.06382 A1 1.80789 0.00040 0.00209 -0.00027 0.00160 1.80949 A2 1.97750 -0.00113 -0.00422 -0.01873 -0.02300 1.95450 A3 1.94390 -0.00032 0.00195 -0.00184 0.00018 1.94408 A4 1.96653 -0.00034 -0.00394 -0.00362 -0.00771 1.95882 A5 1.92004 -0.00007 -0.00185 0.00298 0.00116 1.92120 A6 1.84994 0.00139 0.00574 0.02086 0.02665 1.87659 A7 1.81176 0.00020 0.00464 -0.00117 0.00336 1.81512 A8 1.94341 -0.00016 -0.00024 0.00025 0.00004 1.94345 A9 1.95644 -0.00026 0.00228 -0.00774 -0.00544 1.95100 A10 1.91890 0.00013 0.00075 0.00508 0.00582 1.92472 A11 1.96897 -0.00001 -0.00574 0.00148 -0.00425 1.96472 A12 1.86577 0.00009 -0.00155 0.00220 0.00062 1.86639 A13 1.78478 -0.00011 -0.00213 0.00467 0.00243 1.78722 A14 1.93799 0.00020 0.00152 0.00310 0.00456 1.94255 A15 1.95453 0.00027 0.00473 -0.00181 0.00294 1.95747 A16 1.98214 0.00049 -0.00582 0.01273 0.00690 1.98904 A17 1.93458 0.00001 0.00845 -0.01181 -0.00348 1.93110 A18 1.87131 -0.00080 -0.00602 -0.00639 -0.01233 1.85898 A19 2.21515 -0.00020 0.00040 0.00200 0.00248 2.21763 A20 1.86457 -0.00012 -0.00522 -0.00088 -0.00619 1.85838 A21 2.17105 0.00023 0.00285 -0.00184 0.00079 2.17184 A22 2.17109 0.00017 0.00001 0.01217 0.01193 2.18302 A23 2.07268 -0.00077 -0.00293 -0.00792 -0.01081 2.06187 A24 2.02969 0.00061 0.00272 -0.00181 0.00098 2.03067 A25 1.67137 -0.00032 0.00935 -0.00803 0.00131 1.67268 A26 1.95742 -0.00102 -0.01009 -0.01090 -0.02100 1.93642 A27 1.98374 0.00097 -0.00021 0.01198 0.01180 1.99554 A28 1.95124 0.00055 0.00279 0.00092 0.00389 1.95513 A29 2.03669 0.00000 -0.00703 0.00996 0.00281 2.03950 A30 1.86239 -0.00021 0.00437 -0.00442 -0.00007 1.86232 A31 1.91024 0.00008 -0.00407 0.00443 0.00035 1.91059 A32 1.93867 -0.00099 0.00094 -0.00949 -0.00859 1.93007 A33 1.99377 -0.00165 -0.00379 -0.00852 -0.01234 1.98142 A34 1.88251 0.00027 0.00028 0.00020 0.00046 1.88298 A35 1.86345 0.00108 0.00471 0.00719 0.01188 1.87533 A36 1.87064 0.00139 0.00242 0.00719 0.00955 1.88018 A37 1.91519 0.00007 -0.00243 0.00311 0.00066 1.91585 A38 1.94056 -0.00058 -0.00079 -0.00541 -0.00623 1.93433 A39 1.98641 -0.00089 -0.00402 -0.00244 -0.00649 1.97992 A40 1.87744 0.00003 0.00074 -0.00246 -0.00174 1.87571 A41 1.86731 0.00075 0.00492 0.00504 0.00995 1.87726 A42 1.87234 0.00071 0.00217 0.00246 0.00459 1.87692 A43 2.00554 0.00152 -0.00097 0.00967 0.00870 2.01424 A44 1.90171 0.00009 0.00436 -0.00043 0.00381 1.90551 A45 1.91556 0.00108 0.00981 0.00525 0.01509 1.93066 A46 1.91270 -0.00214 -0.00736 -0.01786 -0.02536 1.88734 A47 1.89018 -0.00210 -0.00988 -0.01185 -0.02173 1.86845 A48 1.83000 0.00154 0.00504 0.01584 0.02014 1.85014 A49 2.05756 -0.00110 -0.00428 -0.00949 -0.01382 2.04374 A50 1.92074 0.00197 -0.00230 0.01240 0.00931 1.93005 A51 1.83193 0.00071 0.00573 0.02048 0.02642 1.85835 A52 2.05206 -0.00146 -0.00340 -0.01377 -0.01740 2.03466 A53 1.76161 0.00076 0.00524 0.00517 0.01043 1.77203 A54 1.79505 -0.00069 0.00341 -0.01090 -0.00753 1.78752 A55 2.07842 -0.00054 -0.00674 -0.01860 -0.02537 2.05305 A56 1.92851 0.00002 -0.00141 -0.00028 -0.00242 1.92609 A57 1.84444 -0.00003 0.00095 0.00661 0.00753 1.85197 A58 1.95673 -0.00035 0.00059 -0.00616 -0.00601 1.95072 A59 1.80440 -0.00034 0.00045 -0.00132 -0.00107 1.80334 A60 1.82486 0.00157 0.00910 0.02791 0.03699 1.86185 A61 2.17554 -0.00011 -0.00391 0.00732 0.00246 2.17800 A62 2.05279 -0.00072 0.00233 -0.00228 -0.00113 2.05166 A63 2.04671 0.00080 0.00061 0.00613 0.00560 2.05230 A64 1.99404 -0.00097 -0.00127 -0.01803 -0.01920 1.97484 A65 1.94170 0.00000 -0.00093 -0.00035 -0.00145 1.94025 A66 1.90728 -0.00013 -0.00595 -0.00062 -0.00637 1.90092 A67 1.82919 0.00066 -0.00486 0.01713 0.01223 1.84142 A68 1.96480 0.00146 0.00572 0.01911 0.02470 1.98950 A69 1.81777 -0.00100 0.00840 -0.01662 -0.00841 1.80936 A70 1.94860 -0.00002 -0.00102 -0.00001 -0.00130 1.94729 A71 1.96155 0.00281 -0.00239 0.03671 0.03441 1.99596 A72 1.89499 -0.00089 -0.00301 -0.01193 -0.01493 1.88006 A73 1.90752 -0.00113 0.00426 -0.00895 -0.00487 1.90265 A74 1.86618 0.00035 0.00368 -0.00860 -0.00483 1.86135 A75 1.88128 -0.00129 -0.00121 -0.00987 -0.01128 1.87001 A76 1.95556 0.00045 0.00079 -0.00521 -0.00458 1.95098 A77 1.91534 -0.00145 -0.00670 -0.00839 -0.01497 1.90036 A78 1.90229 -0.00071 -0.00364 -0.00751 -0.01114 1.89115 A79 1.93559 0.00092 0.00586 0.00634 0.01208 1.94767 A80 1.89698 0.00041 0.00315 0.00896 0.01218 1.90916 A81 1.85496 0.00036 0.00065 0.00638 0.00660 1.86156 A82 1.91567 0.00031 0.00232 -0.00237 -0.00003 1.91564 A83 1.92976 -0.00053 -0.00381 -0.00322 -0.00709 1.92267 A84 1.91260 -0.00003 0.00086 -0.00172 -0.00085 1.91176 A85 1.93909 -0.00004 -0.00262 -0.00254 -0.00525 1.93384 A86 1.90780 -0.00055 -0.00062 -0.00236 -0.00297 1.90483 A87 1.85795 0.00084 0.00395 0.01259 0.01657 1.87452 A88 2.03568 0.00019 -0.00133 0.00171 0.00031 2.03599 A89 1.90042 -0.00072 -0.00458 -0.00383 -0.00838 1.89203 A90 1.88550 -0.00149 -0.00582 -0.01492 -0.02074 1.86476 A91 1.91954 0.00075 0.00267 0.01037 0.01297 1.93252 A92 1.87141 0.00097 0.00861 0.00220 0.01078 1.88219 A93 1.84103 0.00030 0.00096 0.00439 0.00491 1.84594 A94 1.98813 -0.00077 -0.00043 -0.00389 -0.00433 1.98379 A95 1.92764 -0.00239 -0.00772 -0.01207 -0.01991 1.90773 A96 1.93603 -0.00041 -0.00525 -0.00005 -0.00543 1.93060 A97 1.85800 0.00200 0.00754 0.01098 0.01851 1.87651 A98 1.88369 0.00071 0.00229 0.00417 0.00645 1.89014 A99 1.86459 0.00112 0.00483 0.00186 0.00645 1.87104 A100 1.66684 -0.00002 -0.00342 0.01525 0.01127 1.67811 A101 1.71169 0.00021 -0.00004 0.00652 0.00604 1.71773 A102 1.87100 0.00119 0.00645 0.00555 0.01200 1.88301 A103 1.90628 -0.00172 -0.00810 -0.01871 -0.02682 1.87946 A104 1.92961 -0.00056 -0.00161 -0.00225 -0.00397 1.92564 A105 1.94478 0.00043 0.00181 0.00172 0.00372 1.94850 A106 1.92827 -0.00005 -0.00063 0.00418 0.00339 1.93166 A107 1.88427 0.00066 0.00193 0.00899 0.01078 1.89505 A108 1.87255 -0.00004 -0.00062 -0.00172 -0.00265 1.86989 A109 1.90823 -0.00138 -0.00703 -0.02105 -0.02805 1.88018 A110 1.92537 -0.00019 0.00114 0.00093 0.00213 1.92750 A111 1.95149 0.00008 0.00348 -0.00468 -0.00148 1.95001 A112 1.92381 0.00070 0.00022 0.01215 0.01245 1.93625 A113 1.88275 0.00078 0.00276 0.01389 0.01652 1.89927 D1 0.14156 0.00016 -0.00032 -0.02300 -0.02336 0.11820 D2 2.20527 0.00035 0.00307 -0.01755 -0.01452 2.19075 D3 -1.98864 0.00018 0.00248 -0.01984 -0.01739 -2.00603 D4 2.27790 -0.00062 -0.00616 -0.03809 -0.04420 2.23370 D5 -1.94157 -0.00043 -0.00277 -0.03264 -0.03536 -1.97693 D6 0.14771 -0.00059 -0.00337 -0.03493 -0.03823 0.10947 D7 -1.92151 0.00016 -0.00026 -0.02546 -0.02573 -1.94725 D8 0.14220 0.00035 0.00313 -0.02001 -0.01689 0.12531 D9 2.23148 0.00019 0.00254 -0.02230 -0.01976 2.21171 D10 -0.65013 -0.00013 0.00658 0.01264 0.01921 -0.63092 D11 1.46984 0.00048 -0.00081 0.03189 0.03108 1.50091 D12 -2.72205 -0.00021 -0.00423 0.02467 0.02050 -2.70154 D13 -2.79375 0.00117 0.01260 0.03766 0.05023 -2.74352 D14 -0.67378 0.00178 0.00522 0.05691 0.06210 -0.61168 D15 1.41752 0.00109 0.00179 0.04969 0.05153 1.46904 D16 1.42942 -0.00032 0.00913 0.01177 0.02086 1.45028 D17 -2.73380 0.00029 0.00174 0.03102 0.03273 -2.70107 D18 -0.64250 -0.00040 -0.00168 0.02380 0.02215 -0.62035 D19 -2.43833 0.00031 0.00255 0.02877 0.03144 -2.40689 D20 0.43958 -0.00003 -0.00564 0.02553 0.01998 0.45956 D21 1.76429 0.00032 -0.00003 0.02666 0.02666 1.79096 D22 -1.64099 -0.00002 -0.00822 0.02341 0.01521 -1.62578 D23 -0.31648 0.00012 0.00526 0.01942 0.02467 -0.29181 D24 2.56143 -0.00021 -0.00293 0.01618 0.01322 2.57464 D25 0.88422 -0.00015 -0.00561 -0.00012 -0.00572 0.87851 D26 -1.14668 -0.00029 -0.01062 0.00632 -0.00423 -1.15091 D27 3.02208 0.00005 -0.00845 0.01154 0.00315 3.02522 D28 -1.20510 -0.00057 -0.00305 -0.01313 -0.01625 -1.22135 D29 3.04718 -0.00070 -0.00807 -0.00669 -0.01477 3.03241 D30 0.93275 -0.00036 -0.00590 -0.00147 -0.00739 0.92536 D31 2.97019 0.00011 0.00250 -0.00511 -0.00254 2.96765 D32 0.93928 -0.00002 -0.00251 0.00133 -0.00106 0.93823 D33 -1.17514 0.00032 -0.00034 0.00655 0.00632 -1.16882 D34 -0.64043 -0.00037 -0.00009 -0.02839 -0.02820 -0.66863 D35 -2.94244 0.00068 0.00767 -0.00010 0.00760 -2.93484 D36 1.37625 -0.00114 -0.00273 -0.03585 -0.03850 1.33775 D37 1.35942 -0.00007 -0.00545 -0.01256 -0.01774 1.34168 D38 -0.94258 0.00098 0.00231 0.01573 0.01806 -0.92453 D39 -2.90708 -0.00084 -0.00809 -0.02002 -0.02804 -2.93512 D40 -2.78064 -0.00031 -0.00295 -0.02387 -0.02654 -2.80719 D41 1.20054 0.00074 0.00481 0.00442 0.00925 1.20979 D42 -0.76396 -0.00108 -0.00559 -0.03133 -0.03685 -0.80081 D43 0.10549 0.00078 0.00134 0.00772 0.00901 0.11450 D44 3.09186 0.00082 -0.00003 0.02682 0.02660 3.11846 D45 -2.72897 0.00123 0.01190 0.01122 0.02327 -2.70570 D46 0.25740 0.00127 0.01053 0.03031 0.04086 0.29826 D47 -0.81562 0.00025 0.00706 -0.01462 -0.00762 -0.82325 D48 1.22028 -0.00089 0.00116 -0.03056 -0.02932 1.19096 D49 -2.91256 -0.00071 0.00401 -0.02782 -0.02375 -2.93631 D50 2.07068 -0.00015 -0.00122 -0.01703 -0.01833 2.05235 D51 -2.17660 -0.00129 -0.00712 -0.03298 -0.04003 -2.21663 D52 -0.02626 -0.00111 -0.00427 -0.03024 -0.03446 -0.06071 D53 1.65350 -0.00025 0.00142 0.00600 0.00723 1.66072 D54 -0.50016 0.00140 0.00838 0.02290 0.03140 -0.46876 D55 -2.49487 -0.00107 -0.00459 0.00143 -0.00336 -2.49823 D56 -1.33634 -0.00018 0.00319 -0.01213 -0.00910 -1.34545 D57 2.79319 0.00147 0.01015 0.00477 0.01507 2.80826 D58 0.79847 -0.00100 -0.00283 -0.01670 -0.01969 0.77878 D59 3.07561 0.00002 0.00552 0.02383 0.02928 3.10489 D60 -1.13080 -0.00021 0.00384 0.02104 0.02481 -1.10600 D61 0.98758 -0.00033 0.00500 0.01707 0.02202 1.00960 D62 1.22147 0.00065 -0.00204 0.03885 0.03683 1.25830 D63 -2.98494 0.00042 -0.00372 0.03606 0.03236 -2.95259 D64 -0.86656 0.00030 -0.00257 0.03209 0.02957 -0.83699 D65 -1.02469 0.00042 0.00177 0.02870 0.03050 -0.99419 D66 1.05209 0.00020 0.00009 0.02591 0.02602 1.07811 D67 -3.11271 0.00008 0.00124 0.02194 0.02323 -3.08948 D68 1.13523 -0.00010 -0.00476 0.00414 -0.00064 1.13458 D69 -3.07312 -0.00038 -0.00591 -0.00030 -0.00623 -3.07936 D70 -0.95640 -0.00053 -0.00660 -0.00291 -0.00952 -0.96592 D71 3.05612 0.00017 0.00271 0.00854 0.01123 3.06735 D72 -1.15223 -0.00011 0.00156 0.00411 0.00564 -1.14659 D73 0.96450 -0.00026 0.00087 0.00150 0.00236 0.96685 D74 -1.03155 0.00072 0.00505 0.01338 0.01846 -1.01309 D75 1.04329 0.00044 0.00389 0.00894 0.01287 1.05616 D76 -3.12317 0.00029 0.00320 0.00634 0.00959 -3.11358 D77 -0.27736 0.00008 -0.00289 0.01160 0.00879 -0.26857 D78 -2.69724 0.00133 0.01112 0.02973 0.04100 -2.65624 D79 1.66550 0.00095 0.00539 0.02707 0.03244 1.69794 D80 1.87042 -0.00037 -0.00371 0.00403 0.00019 1.87061 D81 -0.54946 0.00088 0.01030 0.02216 0.03241 -0.51705 D82 -2.46990 0.00050 0.00457 0.01949 0.02384 -2.44606 D83 -2.42582 -0.00078 -0.00740 0.00713 -0.00011 -2.42592 D84 1.43749 0.00046 0.00661 0.02526 0.03211 1.46960 D85 -0.48295 0.00009 0.00088 0.02260 0.02354 -0.45941 D86 -0.89737 -0.00014 -0.00406 0.00559 0.00151 -0.89586 D87 -2.96415 -0.00032 0.00387 -0.00396 -0.00014 -2.96429 D88 1.32147 0.00097 -0.00232 0.01673 0.01449 1.33597 D89 1.46860 -0.00008 -0.01876 -0.00312 -0.02167 1.44693 D90 -0.59818 -0.00026 -0.01083 -0.01266 -0.02332 -0.62150 D91 -2.59574 0.00103 -0.01701 0.00802 -0.00869 -2.60443 D92 -2.87939 -0.00102 -0.01268 -0.01851 -0.03122 -2.91061 D93 1.33701 -0.00120 -0.00475 -0.02806 -0.03287 1.30414 D94 -0.66055 0.00009 -0.01093 -0.00737 -0.01824 -0.67879 D95 -3.13602 -0.00026 -0.00566 0.00932 0.00362 -3.13240 D96 0.99649 -0.00085 -0.00871 -0.00624 -0.01521 0.98128 D97 -1.08298 -0.00039 -0.00363 -0.00866 -0.01217 -1.09515 D98 0.72475 0.00082 0.00867 0.02546 0.03408 0.75883 D99 -1.42593 0.00023 0.00562 0.00990 0.01525 -1.41068 D100 2.77779 0.00069 0.01070 0.00748 0.01829 2.79608 D101 -1.19144 0.00097 0.00159 0.03210 0.03362 -1.15783 D102 2.94106 0.00038 -0.00147 0.01654 0.01479 2.95585 D103 0.86160 0.00084 0.00362 0.01411 0.01783 0.87943 D104 -2.06755 -0.00072 -0.00632 -0.02126 -0.02757 -2.09512 D105 1.21501 -0.00049 0.00355 -0.11773 -0.11397 1.10103 D106 0.22203 -0.00162 -0.01509 -0.04753 -0.06244 0.15959 D107 -2.77860 -0.00140 -0.00522 -0.14399 -0.14885 -2.92744 D108 2.17782 -0.00013 -0.00412 -0.01849 -0.02266 2.15516 D109 -0.82281 0.00010 0.00575 -0.11496 -0.10906 -0.93187 D110 2.20924 0.00148 0.01911 0.04038 0.05962 2.26886 D111 -1.94425 0.00136 0.01367 0.04118 0.05483 -1.88943 D112 0.02038 0.00122 0.02346 0.04000 0.06367 0.08406 D113 -1.07287 0.00114 0.00936 0.13592 0.14555 -0.92731 D114 1.05682 0.00102 0.00392 0.13672 0.14076 1.19759 D115 3.02146 0.00088 0.01370 0.13554 0.14961 -3.11212 D116 0.72405 0.00005 0.00576 0.00334 0.00911 0.73316 D117 2.90822 0.00059 0.00439 0.01548 0.01980 2.92802 D118 -1.38383 -0.00020 -0.00010 0.01091 0.01087 -1.37296 D119 -1.43945 0.00080 0.01113 0.01445 0.02551 -1.41395 D120 0.74471 0.00135 0.00975 0.02659 0.03620 0.78091 D121 2.73585 0.00055 0.00527 0.02202 0.02726 2.76311 D122 2.77668 -0.00068 0.00311 -0.00705 -0.00381 2.77287 D123 -1.32234 -0.00014 0.00173 0.00509 0.00689 -1.31546 D124 0.66880 -0.00093 -0.00275 0.00052 -0.00205 0.66675 D125 -1.12634 -0.00030 -0.00222 -0.01114 -0.01340 -1.13975 D126 0.96343 0.00002 0.00164 -0.00837 -0.00685 0.95658 D127 3.02741 -0.00035 -0.00087 -0.01375 -0.01461 3.01280 D128 1.10894 -0.00056 -0.00419 -0.02088 -0.02516 1.08378 D129 -3.08447 -0.00024 -0.00033 -0.01811 -0.01860 -3.10307 D130 -1.02050 -0.00062 -0.00284 -0.02349 -0.02636 -1.04686 D131 3.08060 0.00031 -0.00294 -0.00147 -0.00426 3.07634 D132 -1.11281 0.00063 0.00092 0.00130 0.00230 -1.11051 D133 0.95116 0.00025 -0.00159 -0.00408 -0.00546 0.94570 D134 -0.95054 -0.00108 -0.00162 -0.02465 -0.02635 -0.97689 D135 -3.10879 -0.00153 -0.00489 -0.02306 -0.02791 -3.13671 D136 1.14963 -0.00076 0.00041 -0.02178 -0.02145 1.12818 D137 1.23053 0.00170 -0.00230 0.01603 0.01360 1.24413 D138 -0.92773 0.00125 -0.00557 0.01761 0.01205 -0.91568 D139 -2.95248 0.00202 -0.00027 0.01890 0.01851 -2.93398 D140 -3.02083 -0.00021 0.00032 -0.00485 -0.00464 -3.02548 D141 1.10410 -0.00065 -0.00295 -0.00326 -0.00620 1.09790 D142 -0.92066 0.00012 0.00235 -0.00197 0.00026 -0.92040 D143 -2.47804 0.00163 0.00862 0.04641 0.05505 -2.42299 D144 1.63163 0.00050 0.00844 0.02706 0.03546 1.66709 D145 -0.39058 0.00138 0.00255 0.04731 0.04968 -0.34090 D146 2.09325 0.00113 -0.00603 -0.01331 -0.01917 2.07408 D147 -2.08509 0.00082 -0.00677 -0.02481 -0.03146 -2.11656 D148 -0.03593 -0.00097 -0.00054 -0.04475 -0.04520 -0.08113 D149 1.06918 0.00050 -0.00240 0.00814 0.00566 1.07484 D150 -1.07608 0.00069 0.00189 0.01512 0.01698 -1.05910 D151 -3.11877 0.00000 -0.00123 0.00269 0.00147 -3.11730 D152 -3.06715 -0.00038 -0.00622 -0.00185 -0.00826 -3.07541 D153 1.07077 -0.00019 -0.00193 0.00513 0.00306 1.07383 D154 -0.97192 -0.00089 -0.00504 -0.00730 -0.01245 -0.98437 D155 -1.03407 0.00082 -0.00047 0.01482 0.01437 -1.01970 D156 3.10385 0.00101 0.00382 0.02180 0.02569 3.12954 D157 1.06116 0.00032 0.00071 0.00937 0.01019 1.07135 D158 -0.96939 0.00039 0.00088 0.00185 0.00281 -0.96658 D159 3.13932 0.00059 0.00589 -0.00317 0.00285 -3.14101 D160 1.14595 -0.00066 -0.00090 -0.01474 -0.01568 1.13027 D161 1.17035 -0.00010 -0.00412 -0.00556 -0.00965 1.16070 D162 -1.00413 0.00010 0.00090 -0.01059 -0.00961 -1.01373 D163 -2.99750 -0.00115 -0.00589 -0.02215 -0.02814 -3.02563 D164 -3.06755 0.00058 -0.00121 0.00689 0.00570 -3.06185 D165 1.04116 0.00078 0.00381 0.00187 0.00574 1.04690 D166 -0.95221 -0.00047 -0.00298 -0.00970 -0.01279 -0.96500 D167 0.79609 -0.00001 -0.00006 -0.02919 -0.02950 0.76659 D168 2.90549 0.00024 0.00147 -0.03450 -0.03332 2.87217 D169 -1.30676 -0.00036 -0.00233 -0.03639 -0.03876 -1.34552 D170 0.56319 0.00071 -0.00137 0.02639 0.02511 0.58829 D171 2.68271 -0.00001 -0.00168 0.00751 0.00605 2.68877 D172 -1.53275 -0.00001 -0.00191 0.01218 0.01040 -1.52235 D173 -0.90702 -0.00061 -0.00132 0.00587 0.00460 -0.90241 D174 -2.99914 0.00106 0.00564 0.03557 0.04133 -2.95781 D175 1.18992 -0.00045 -0.00019 0.01293 0.01277 1.20268 D176 -2.99187 0.00049 0.00349 0.02422 0.02769 -2.96418 D177 1.19919 0.00216 0.01045 0.05393 0.06442 1.26361 D178 -0.89493 0.00065 0.00462 0.03128 0.03585 -0.85908 D179 1.19669 -0.00059 0.00030 0.00897 0.00925 1.20594 D180 -0.89544 0.00108 0.00726 0.03867 0.04598 -0.84946 D181 -2.98956 -0.00043 0.00144 0.01603 0.01741 -2.97215 Item Value Threshold Converged? Maximum Force 0.005863 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.311383 0.001800 NO RMS Displacement 0.035834 0.001200 NO Predicted change in Energy=-3.151513D-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 -2.706963 -1.047862 -1.809696 2 6 0 -1.798076 -1.784183 -0.779827 3 6 0 -3.351171 0.089890 -0.981463 4 6 0 -2.136567 -1.121048 0.551340 5 6 0 -1.278708 -0.758180 1.513356 6 6 0 -3.561677 -0.590615 0.420718 7 6 0 -4.600048 -1.733724 0.330419 8 6 0 -4.049139 0.361500 1.517857 9 6 0 0.219146 -0.813260 1.400802 10 6 0 0.915011 0.532881 0.959991 11 6 0 -2.430047 1.357171 -0.942084 12 6 0 -0.907680 1.132091 -0.830552 13 6 0 -0.016199 1.656897 0.329616 14 6 0 2.270860 0.236534 0.209264 15 6 0 2.975376 1.534933 -0.219545 16 6 0 2.072227 2.410508 -1.083815 17 6 0 0.837754 2.818394 -0.289947 18 6 0 -0.803236 2.347310 1.462266 19 8 0 -0.352331 0.543145 -1.751827 20 16 0 2.099223 -0.888982 -1.285136 21 16 0 3.427243 -0.629762 1.429792 22 6 0 3.608014 -1.873051 -0.963662 23 6 0 3.643398 -2.203191 0.523131 24 1 0 -2.138376 -0.669141 -2.657555 25 1 0 -3.480891 -1.709918 -2.202414 26 1 0 -2.026884 -2.854687 -0.739727 27 1 0 -0.745146 -1.694753 -1.034671 28 1 0 -4.308748 0.414260 -1.400593 29 1 0 -1.677709 -0.274104 2.398911 30 1 0 -4.699871 -2.213449 1.307921 31 1 0 -5.581408 -1.340656 0.047092 32 1 0 -4.332841 -2.508440 -0.388053 33 1 0 -5.050206 0.727940 1.271903 34 1 0 -4.115664 -0.154973 2.479650 35 1 0 -3.407344 1.227879 1.655004 36 1 0 0.495935 -1.587367 0.687079 37 1 0 0.665764 -1.107862 2.352842 38 1 0 1.256532 1.021503 1.879005 39 1 0 -2.789308 2.063231 -0.196091 40 1 0 -2.542351 1.844818 -1.916079 41 1 0 3.902624 1.279589 -0.737342 42 1 0 3.261892 2.087903 0.684996 43 1 0 1.789602 1.877209 -1.992849 44 1 0 2.616894 3.310290 -1.387964 45 1 0 0.177460 3.447599 -0.896275 46 1 0 1.167654 3.449211 0.543197 47 1 0 -1.504785 1.693030 1.965731 48 1 0 -0.102633 2.719571 2.214305 49 1 0 -1.353491 3.209833 1.078131 50 1 0 3.551811 -2.776359 -1.575765 51 1 0 4.497908 -1.309827 -1.255105 52 1 0 4.604745 -2.628884 0.820128 53 1 0 2.850376 -2.906689 0.785705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4204098 0.1767509 0.1618055 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 2571.2380719157 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 = 2571.1561352806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.020005 0.000908 0.001375 Ang= 2.30 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= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2906 2092. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2812 1511. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88412263 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012461 0.000871634 -0.000118125 2 6 0.000384664 -0.000503533 -0.000053654 3 6 -0.001267689 0.000733883 0.001955912 4 6 0.001072049 0.002314208 -0.000560204 5 6 -0.002899987 -0.000220711 -0.000240051 6 6 -0.001405754 -0.001102060 0.000387593 7 6 -0.000034112 0.000361563 -0.000401110 8 6 -0.000645184 0.000829915 -0.000089378 9 6 0.001456986 0.000512839 -0.000541574 10 6 -0.002028634 0.001415263 -0.000943730 11 6 -0.003263471 -0.003005937 -0.002106901 12 6 0.004823029 0.004170334 0.010509560 13 6 -0.000509184 0.001096195 -0.004287616 14 6 0.002268383 0.000232796 -0.001868614 15 6 0.000703155 0.000205317 0.000071138 16 6 0.001035110 -0.000445171 0.000095488 17 6 -0.000837979 -0.000235245 0.000441609 18 6 0.000503001 0.000758775 0.000080499 19 8 -0.004173807 -0.005742176 -0.002735765 20 16 0.001512300 0.000815589 0.000971792 21 16 -0.000063099 -0.000524401 0.000565877 22 6 -0.000360224 -0.002022478 0.001352870 23 6 -0.000133959 0.001832665 -0.000977375 24 1 -0.000189749 -0.000441802 0.000200307 25 1 0.000773262 0.000547520 -0.000343370 26 1 0.001114253 0.000259504 0.000522796 27 1 -0.000931064 -0.000069428 0.000600117 28 1 0.001089313 0.000009060 -0.000957259 29 1 0.000530368 -0.001165479 -0.000244489 30 1 0.000715354 -0.000183606 0.000567643 31 1 0.000340789 -0.000144343 -0.000886281 32 1 -0.000009400 0.000665059 0.000345235 33 1 0.000497275 0.000027105 -0.000680304 34 1 0.000440534 0.000019766 0.000946280 35 1 -0.001199629 -0.001195075 -0.000062099 36 1 -0.001409449 0.001219762 -0.000407931 37 1 0.000418858 -0.000855824 0.000674512 38 1 -0.000605459 -0.000721164 0.000836360 39 1 0.000958867 -0.000833423 0.000245102 40 1 0.000150387 0.000249074 -0.001251545 41 1 -0.000941848 0.000368636 0.000025160 42 1 -0.000002712 -0.001034962 -0.000182763 43 1 0.000029632 0.001699874 -0.000366600 44 1 -0.000724561 -0.000265981 -0.000584240 45 1 0.000218433 -0.000051190 -0.001197459 46 1 -0.000286980 -0.000758909 0.000382189 47 1 0.001662959 0.000853239 0.000308900 48 1 0.000032170 -0.000650768 0.000365098 49 1 0.000356193 -0.000518030 -0.001066230 50 1 0.000690991 0.001316986 -0.000463546 51 1 -0.000953839 -0.000196300 0.000345426 52 1 -0.000810486 -0.000653234 0.000848688 53 1 0.000897484 0.000154669 -0.000027940 ------------------------------------------------------------------- Cartesian Forces: Max 0.010509560 RMS 0.001511176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006203746 RMS 0.000903004 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 Update second derivatives using D2CorX and points 2 3 DE= -1.95D-03 DEPred=-3.15D-03 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4853D+00 Trust test= 6.20D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00245 0.00295 0.00322 Eigenvalues --- 0.00377 0.00399 0.00432 0.00498 0.00614 Eigenvalues --- 0.00731 0.00942 0.01127 0.01397 0.01498 Eigenvalues --- 0.01742 0.01965 0.02211 0.02721 0.02911 Eigenvalues --- 0.03160 0.03657 0.03759 0.03887 0.04002 Eigenvalues --- 0.04113 0.04125 0.04315 0.04398 0.04637 Eigenvalues --- 0.04700 0.04800 0.04847 0.04911 0.04950 Eigenvalues --- 0.05139 0.05178 0.05187 0.05232 0.05395 Eigenvalues --- 0.05449 0.05550 0.05581 0.05600 0.05640 Eigenvalues --- 0.05668 0.05734 0.05792 0.06059 0.06146 Eigenvalues --- 0.06300 0.06830 0.06875 0.07337 0.07618 Eigenvalues --- 0.07653 0.07847 0.08119 0.08175 0.08537 Eigenvalues --- 0.08852 0.09200 0.09274 0.09533 0.09585 Eigenvalues --- 0.09825 0.10000 0.10176 0.10412 0.10793 Eigenvalues --- 0.10886 0.10936 0.11288 0.12007 0.12249 Eigenvalues --- 0.12824 0.13539 0.14236 0.15564 0.15721 Eigenvalues --- 0.15932 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16058 0.16946 Eigenvalues --- 0.18212 0.18720 0.19443 0.20171 0.20999 Eigenvalues --- 0.21529 0.22708 0.23265 0.23564 0.24234 Eigenvalues --- 0.24786 0.24816 0.25205 0.25686 0.26143 Eigenvalues --- 0.26265 0.26422 0.26632 0.27200 0.27248 Eigenvalues --- 0.27557 0.27795 0.28012 0.28102 0.28279 Eigenvalues --- 0.28497 0.28694 0.28864 0.29569 0.30082 Eigenvalues --- 0.31157 0.31656 0.31773 0.31837 0.31856 Eigenvalues --- 0.31878 0.31900 0.31933 0.31965 0.31980 Eigenvalues --- 0.32016 0.32075 0.32138 0.32151 0.32173 Eigenvalues --- 0.32193 0.32203 0.32220 0.32226 0.32236 Eigenvalues --- 0.32243 0.32421 0.32541 0.32648 0.32708 Eigenvalues --- 0.32735 0.32916 0.33074 0.33346 0.33588 Eigenvalues --- 0.33888 0.54485 0.99263 RFO step: Lambda=-4.69700257D-03 EMin= 2.24500371D-03 Quartic linear search produced a step of -0.21311. Iteration 1 RMS(Cart)= 0.05321094 RMS(Int)= 0.00320861 Iteration 2 RMS(Cart)= 0.00776131 RMS(Int)= 0.00100976 Iteration 3 RMS(Cart)= 0.00004555 RMS(Int)= 0.00100919 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00100919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94511 0.00080 -0.00005 -0.00022 0.00036 2.94547 R2 2.92478 0.00034 -0.00150 0.01022 0.00889 2.93367 R3 2.05762 0.00003 0.00138 -0.00592 -0.00454 2.05308 R4 2.06276 0.00095 0.00189 -0.00672 -0.00482 2.05793 R5 2.88227 -0.00067 -0.00151 0.00609 0.00473 2.88700 R6 2.07004 0.00093 0.00118 -0.00289 -0.00170 2.06834 R7 2.05416 0.00108 0.00156 -0.00455 -0.00299 2.05117 R8 2.97205 -0.00077 -0.00168 0.00669 0.00444 2.97649 R9 2.96152 0.00146 -0.00425 0.02974 0.02573 2.98725 R10 2.06823 0.00136 0.00232 -0.00834 -0.00602 2.06221 R11 2.53045 0.00113 -0.00053 0.00559 0.00473 2.53518 R12 2.88415 -0.00119 -0.00102 0.00419 0.00226 2.88641 R13 2.84042 -0.00097 -0.00033 0.00048 -0.00041 2.84001 R14 2.05080 0.00124 0.00105 -0.00196 -0.00091 2.04989 R15 2.92332 0.00120 -0.00091 0.00869 0.00778 2.93110 R16 2.89558 -0.00016 -0.00072 0.00484 0.00412 2.89970 R17 2.06630 0.00090 0.00103 -0.00181 -0.00078 2.06553 R18 2.06823 0.00093 0.00140 -0.00420 -0.00279 2.06544 R19 2.05953 0.00067 0.00143 -0.00492 -0.00349 2.05603 R20 2.06742 0.00085 0.00116 -0.00284 -0.00168 2.06575 R21 2.06682 0.00100 0.00110 -0.00208 -0.00098 2.06585 R22 2.05392 0.00168 0.00216 -0.00718 -0.00502 2.04889 R23 2.98232 0.00009 -0.00592 0.03379 0.02773 3.01005 R24 2.05733 0.00157 0.00189 -0.00561 -0.00371 2.05362 R25 2.06373 0.00100 0.00173 -0.00547 -0.00373 2.06000 R26 3.00457 -0.00007 -0.00179 0.00675 0.00546 3.01003 R27 2.98178 -0.00294 -0.00277 0.00834 0.00573 2.98751 R28 2.07007 0.00099 0.00281 -0.01157 -0.00875 2.06132 R29 2.91576 0.00009 0.00068 -0.00534 -0.00410 2.91166 R30 2.05633 0.00113 0.00163 -0.00519 -0.00357 2.05276 R31 2.06930 0.00107 0.00197 -0.00674 -0.00477 2.06453 R32 2.93738 -0.00620 0.00044 -0.02124 -0.02053 2.91685 R33 2.31753 -0.00203 -0.00122 0.00410 0.00288 2.32041 R34 2.96523 0.00069 -0.00197 0.01024 0.00816 2.97338 R35 2.91471 0.00141 0.00142 -0.00342 -0.00200 2.91271 R36 2.90678 0.00089 0.00137 -0.00301 -0.00156 2.90522 R37 3.55021 0.00031 -0.00600 0.03253 0.02648 3.57669 R38 3.57422 0.00092 -0.00565 0.03314 0.02746 3.60168 R39 2.88409 0.00093 0.00036 0.00089 0.00117 2.88526 R40 2.06413 0.00097 0.00143 -0.00365 -0.00223 2.06191 R41 2.07531 0.00091 0.00128 -0.00353 -0.00225 2.07306 R42 2.87867 0.00065 0.00086 -0.00354 -0.00284 2.87583 R43 2.06199 0.00171 0.00145 -0.00255 -0.00110 2.06089 R44 2.06904 0.00092 0.00163 -0.00520 -0.00357 2.06547 R45 2.06968 0.00121 0.00121 -0.00207 -0.00085 2.06882 R46 2.07086 0.00085 0.00126 -0.00322 -0.00196 2.06890 R47 2.04731 0.00184 0.00280 -0.01076 -0.00796 2.03934 R48 2.06576 0.00070 0.00156 -0.00559 -0.00403 2.06173 R49 2.06516 0.00120 0.00104 -0.00119 -0.00014 2.06501 R50 3.45783 0.00095 -0.00235 0.01485 0.01249 3.47032 R51 3.45589 0.00049 -0.00236 0.01528 0.01296 3.46885 R52 2.87884 -0.00078 0.00187 -0.01297 -0.01103 2.86781 R53 2.06473 0.00124 0.00107 -0.00113 -0.00006 2.06467 R54 2.06497 0.00095 0.00156 -0.00470 -0.00314 2.06183 R55 2.06457 0.00113 0.00145 -0.00366 -0.00222 2.06236 R56 2.06382 0.00086 0.00162 -0.00512 -0.00350 2.06031 A1 1.80949 -0.00039 -0.00034 0.00220 0.00146 1.81094 A2 1.95450 -0.00039 0.00490 -0.02558 -0.02059 1.93391 A3 1.94408 0.00064 -0.00004 -0.00159 -0.00151 1.94257 A4 1.95882 0.00019 0.00164 -0.00717 -0.00560 1.95322 A5 1.92120 -0.00017 -0.00025 -0.00204 -0.00207 1.91913 A6 1.87659 0.00012 -0.00568 0.03238 0.02667 1.90326 A7 1.81512 -0.00025 -0.00072 0.00134 0.00027 1.81539 A8 1.94345 0.00046 -0.00001 0.00146 0.00177 1.94522 A9 1.95100 0.00003 0.00116 -0.00481 -0.00376 1.94723 A10 1.92472 -0.00035 -0.00124 0.00273 0.00148 1.92620 A11 1.96472 0.00004 0.00091 -0.00396 -0.00284 1.96188 A12 1.86639 0.00008 -0.00013 0.00318 0.00300 1.86939 A13 1.78722 -0.00024 -0.00052 0.00262 0.00223 1.78944 A14 1.94255 0.00251 -0.00097 0.02633 0.02504 1.96758 A15 1.95747 -0.00042 -0.00063 0.00185 0.00154 1.95901 A16 1.98904 -0.00199 -0.00147 -0.00424 -0.00583 1.98321 A17 1.93110 0.00039 0.00074 -0.00892 -0.00865 1.92245 A18 1.85898 -0.00025 0.00263 -0.01649 -0.01375 1.84523 A19 2.21763 0.00174 -0.00053 0.00533 0.00640 2.22403 A20 1.85838 0.00018 0.00132 -0.00351 -0.00193 1.85645 A21 2.17184 -0.00191 -0.00017 -0.00638 -0.00857 2.16327 A22 2.18302 0.00246 -0.00254 0.02267 0.02150 2.20452 A23 2.06187 -0.00109 0.00230 -0.01682 -0.01528 2.04659 A24 2.03067 -0.00137 -0.00021 -0.00458 -0.00544 2.02523 A25 1.67268 0.00018 -0.00028 0.00011 -0.00018 1.67249 A26 1.93642 0.00010 0.00448 -0.02152 -0.01699 1.91943 A27 1.99554 -0.00044 -0.00252 0.01019 0.00769 2.00323 A28 1.95513 0.00014 -0.00083 0.00999 0.00947 1.96460 A29 2.03950 -0.00025 -0.00060 -0.00048 -0.00136 2.03814 A30 1.86232 0.00026 0.00001 0.00043 0.00040 1.86272 A31 1.91059 0.00015 -0.00007 0.00205 0.00198 1.91257 A32 1.93007 -0.00043 0.00183 -0.01300 -0.01120 1.91887 A33 1.98142 0.00038 0.00263 -0.01221 -0.00960 1.97182 A34 1.88298 0.00003 -0.00010 0.00009 -0.00001 1.88296 A35 1.87533 -0.00021 -0.00253 0.01257 0.01005 1.88539 A36 1.88018 0.00007 -0.00203 0.01176 0.00968 1.88986 A37 1.91585 0.00009 -0.00014 0.00220 0.00206 1.91791 A38 1.93433 -0.00037 0.00133 -0.00934 -0.00804 1.92630 A39 1.97992 -0.00018 0.00138 -0.00796 -0.00660 1.97332 A40 1.87571 0.00017 0.00037 -0.00117 -0.00081 1.87490 A41 1.87726 0.00011 -0.00212 0.01172 0.00960 1.88686 A42 1.87692 0.00021 -0.00098 0.00547 0.00445 1.88138 A43 2.01424 -0.00171 -0.00185 0.00089 -0.00174 2.01250 A44 1.90551 0.00102 -0.00081 0.01089 0.01059 1.91610 A45 1.93066 0.00037 -0.00322 0.01508 0.01154 1.94219 A46 1.88734 0.00031 0.00541 -0.02833 -0.02315 1.86419 A47 1.86845 -0.00007 0.00463 -0.02618 -0.02085 1.84760 A48 1.85014 0.00019 -0.00429 0.02906 0.02437 1.87451 A49 2.04374 -0.00003 0.00294 -0.02595 -0.02292 2.02082 A50 1.93005 -0.00127 -0.00198 0.01171 0.00918 1.93923 A51 1.85835 0.00035 -0.00563 0.03327 0.02790 1.88625 A52 2.03466 0.00134 0.00371 -0.01225 -0.00863 2.02603 A53 1.77203 -0.00052 -0.00222 0.01320 0.01133 1.78336 A54 1.78752 0.00019 0.00160 -0.01149 -0.01008 1.77744 A55 2.05305 0.00145 0.00541 -0.02714 -0.02248 2.03057 A56 1.92609 -0.00170 0.00052 -0.01967 -0.02024 1.90585 A57 1.85197 0.00029 -0.00160 0.02133 0.02038 1.87235 A58 1.95072 -0.00038 0.00128 -0.01642 -0.01532 1.93540 A59 1.80334 0.00022 0.00023 0.01279 0.01260 1.81593 A60 1.86185 0.00024 -0.00788 0.04287 0.03518 1.89703 A61 2.17800 -0.00234 -0.00052 -0.01123 -0.01903 2.15897 A62 2.05166 0.00478 0.00024 0.00667 -0.00501 2.04665 A63 2.05230 -0.00259 -0.00119 -0.00681 -0.01894 2.03337 A64 1.97484 0.00023 0.00409 -0.03545 -0.03192 1.94292 A65 1.94025 0.00006 0.00031 0.00123 0.00134 1.94158 A66 1.90092 -0.00042 0.00136 -0.00372 -0.00172 1.89919 A67 1.84142 -0.00109 -0.00261 0.00819 0.00560 1.84703 A68 1.98950 -0.00027 -0.00526 0.02539 0.02016 2.00966 A69 1.80936 0.00160 0.00179 0.00864 0.01005 1.81941 A70 1.94729 -0.00049 0.00028 -0.00013 0.00009 1.94739 A71 1.99596 -0.00031 -0.00733 0.04127 0.03376 2.02972 A72 1.88006 0.00016 0.00318 -0.02149 -0.01835 1.86171 A73 1.90265 0.00099 0.00104 0.00346 0.00406 1.90670 A74 1.86135 0.00037 0.00103 -0.00789 -0.00691 1.85444 A75 1.87001 -0.00069 0.00240 -0.01983 -0.01725 1.85276 A76 1.95098 0.00019 0.00098 0.00223 0.00309 1.95407 A77 1.90036 -0.00026 0.00319 -0.01596 -0.01279 1.88758 A78 1.89115 0.00054 0.00237 -0.01304 -0.01062 1.88053 A79 1.94767 0.00016 -0.00257 0.01357 0.01096 1.95863 A80 1.90916 -0.00075 -0.00260 0.00544 0.00298 1.91214 A81 1.86156 0.00012 -0.00141 0.00721 0.00570 1.86726 A82 1.91564 -0.00013 0.00001 -0.00127 -0.00112 1.91453 A83 1.92267 -0.00007 0.00151 -0.00734 -0.00600 1.91666 A84 1.91176 0.00011 0.00018 -0.00130 -0.00106 1.91070 A85 1.93384 0.00032 0.00112 -0.00465 -0.00356 1.93029 A86 1.90483 -0.00021 0.00063 -0.00365 -0.00311 1.90173 A87 1.87452 -0.00003 -0.00353 0.01860 0.01510 1.88963 A88 2.03599 -0.00114 -0.00007 -0.01368 -0.01375 2.02224 A89 1.89203 0.00017 0.00179 -0.01088 -0.00894 1.88309 A90 1.86476 0.00062 0.00442 -0.01434 -0.00994 1.85482 A91 1.93252 0.00032 -0.00276 0.01327 0.01025 1.94276 A92 1.88219 0.00025 -0.00230 0.01865 0.01634 1.89852 A93 1.84594 -0.00013 -0.00105 0.00851 0.00730 1.85324 A94 1.98379 -0.00063 0.00092 -0.00898 -0.00808 1.97571 A95 1.90773 0.00047 0.00424 -0.01954 -0.01532 1.89241 A96 1.93060 0.00043 0.00116 -0.00338 -0.00223 1.92836 A97 1.87651 0.00009 -0.00394 0.02130 0.01732 1.89383 A98 1.89014 -0.00011 -0.00137 0.00536 0.00397 1.89411 A99 1.87104 -0.00025 -0.00137 0.00699 0.00560 1.87663 A100 1.67811 0.00026 -0.00240 0.01313 0.01054 1.68865 A101 1.71773 0.00039 -0.00129 0.01021 0.00873 1.72646 A102 1.88301 -0.00010 -0.00256 0.00929 0.00680 1.88980 A103 1.87946 -0.00044 0.00572 -0.03493 -0.02924 1.85022 A104 1.92564 0.00032 0.00085 -0.00046 0.00033 1.92598 A105 1.94850 -0.00004 -0.00079 0.00489 0.00409 1.95259 A106 1.93166 0.00008 -0.00072 0.00502 0.00417 1.93583 A107 1.89505 0.00016 -0.00230 0.01489 0.01254 1.90759 A108 1.86989 -0.00015 0.00057 -0.00638 -0.00594 1.86395 A109 1.88018 -0.00014 0.00598 -0.03386 -0.02793 1.85224 A110 1.92750 -0.00024 -0.00045 0.00040 0.00000 1.92750 A111 1.95001 0.00015 0.00032 -0.00077 -0.00073 1.94927 A112 1.93625 0.00019 -0.00265 0.01646 0.01384 1.95009 A113 1.89927 0.00017 -0.00352 0.02204 0.01840 1.91767 D1 0.11820 0.00001 0.00498 -0.02511 -0.01996 0.09823 D2 2.19075 -0.00033 0.00309 -0.02036 -0.01717 2.17359 D3 -2.00603 0.00011 0.00371 -0.01858 -0.01470 -2.02073 D4 2.23370 -0.00020 0.00942 -0.04588 -0.03641 2.19729 D5 -1.97693 -0.00054 0.00753 -0.04114 -0.03361 -2.01054 D6 0.10947 -0.00011 0.00815 -0.03935 -0.03115 0.07832 D7 -1.94725 0.00013 0.00548 -0.02319 -0.01763 -1.96487 D8 0.12531 -0.00021 0.00360 -0.01845 -0.01483 0.11048 D9 2.21171 0.00023 0.00421 -0.01666 -0.01237 2.19935 D10 -0.63092 -0.00013 -0.00409 0.02051 0.01624 -0.61468 D11 1.50091 -0.00137 -0.00662 0.03034 0.02361 1.52452 D12 -2.70154 -0.00025 -0.00437 0.02862 0.02441 -2.67713 D13 -2.74352 0.00048 -0.01071 0.05372 0.04292 -2.70060 D14 -0.61168 -0.00076 -0.01323 0.06355 0.05029 -0.56139 D15 1.46904 0.00036 -0.01098 0.06182 0.05109 1.52014 D16 1.45028 0.00031 -0.00445 0.01889 0.01429 1.46457 D17 -2.70107 -0.00092 -0.00697 0.02872 0.02166 -2.67942 D18 -0.62035 0.00019 -0.00472 0.02700 0.02246 -0.59789 D19 -2.40689 0.00059 -0.00670 0.04031 0.03429 -2.37259 D20 0.45956 0.00025 -0.00426 0.02161 0.01734 0.47690 D21 1.79096 0.00037 -0.00568 0.03648 0.03132 1.82228 D22 -1.62578 0.00003 -0.00324 0.01778 0.01437 -1.61141 D23 -0.29181 0.00048 -0.00526 0.03319 0.02838 -0.26342 D24 2.57464 0.00014 -0.00282 0.01450 0.01143 2.58607 D25 0.87851 0.00049 0.00122 -0.00750 -0.00599 0.87252 D26 -1.15091 0.00022 0.00090 -0.01215 -0.01131 -1.16222 D27 3.02522 0.00012 -0.00067 -0.00377 -0.00447 3.02075 D28 -1.22135 -0.00136 0.00346 -0.03885 -0.03473 -1.25608 D29 3.03241 -0.00163 0.00315 -0.04349 -0.04005 2.99237 D30 0.92536 -0.00173 0.00157 -0.03511 -0.03321 0.89215 D31 2.96765 0.00004 0.00054 -0.00805 -0.00700 2.96065 D32 0.93823 -0.00022 0.00023 -0.01270 -0.01232 0.92591 D33 -1.16882 -0.00033 -0.00135 -0.00431 -0.00548 -1.17430 D34 -0.66863 -0.00047 0.00601 -0.04608 -0.03878 -0.70741 D35 -2.93484 0.00043 -0.00162 0.02231 0.02093 -2.91391 D36 1.33775 0.00083 0.00821 -0.03002 -0.02141 1.31634 D37 1.34168 -0.00036 0.00378 -0.02771 -0.02268 1.31901 D38 -0.92453 0.00054 -0.00385 0.04068 0.03704 -0.88749 D39 -2.93512 0.00094 0.00598 -0.01165 -0.00531 -2.94043 D40 -2.80719 -0.00129 0.00566 -0.05341 -0.04663 -2.85382 D41 1.20979 -0.00039 -0.00197 0.01497 0.01308 1.22287 D42 -0.80081 0.00000 0.00785 -0.03735 -0.02926 -0.83007 D43 0.11450 0.00096 -0.00192 0.02478 0.02274 0.13724 D44 3.11846 0.00086 -0.00567 0.03554 0.02933 -3.13540 D45 -2.70570 0.00091 -0.00496 0.04572 0.04089 -2.66481 D46 0.29826 0.00080 -0.00871 0.05647 0.04748 0.34574 D47 -0.82325 -0.00067 0.00162 -0.00868 -0.00724 -0.83048 D48 1.19096 -0.00044 0.00625 -0.02970 -0.02353 1.16743 D49 -2.93631 -0.00015 0.00506 -0.02076 -0.01576 -2.95206 D50 2.05235 -0.00029 0.00391 -0.02443 -0.02051 2.03183 D51 -2.21663 -0.00005 0.00853 -0.04545 -0.03681 -2.25344 D52 -0.06071 0.00023 0.00734 -0.03651 -0.02904 -0.08975 D53 1.66072 0.00102 -0.00154 0.03376 0.03135 1.69207 D54 -0.46876 0.00103 -0.00669 0.06187 0.05477 -0.41399 D55 -2.49823 -0.00003 0.00072 0.01154 0.01145 -2.48678 D56 -1.34545 0.00111 0.00194 0.02410 0.02556 -1.31989 D57 2.80826 0.00112 -0.00321 0.05221 0.04898 2.85724 D58 0.77878 0.00006 0.00420 0.00188 0.00566 0.78445 D59 3.10489 0.00038 -0.00624 0.03091 0.02466 3.12955 D60 -1.10600 0.00026 -0.00529 0.02439 0.01908 -1.08692 D61 1.00960 0.00030 -0.00469 0.02149 0.01681 1.02640 D62 1.25830 0.00005 -0.00785 0.03704 0.02913 1.28743 D63 -2.95259 -0.00007 -0.00690 0.03051 0.02356 -2.92903 D64 -0.83699 -0.00003 -0.00630 0.02762 0.02128 -0.81571 D65 -0.99419 0.00008 -0.00650 0.03020 0.02375 -0.97044 D66 1.07811 -0.00005 -0.00555 0.02367 0.01818 1.09629 D67 -3.08948 -0.00001 -0.00495 0.02078 0.01590 -3.07358 D68 1.13458 0.00012 0.00014 0.00058 0.00080 1.13538 D69 -3.07936 0.00016 0.00133 -0.00525 -0.00384 -3.08320 D70 -0.96592 0.00003 0.00203 -0.01064 -0.00852 -0.97444 D71 3.06735 -0.00013 -0.00239 0.00766 0.00513 3.07248 D72 -1.14659 -0.00009 -0.00120 0.00184 0.00049 -1.14610 D73 0.96685 -0.00022 -0.00050 -0.00356 -0.00419 0.96267 D74 -1.01309 0.00009 -0.00393 0.02109 0.01721 -0.99588 D75 1.05616 0.00013 -0.00274 0.01527 0.01257 1.06873 D76 -3.11358 0.00000 -0.00204 0.00987 0.00789 -3.10569 D77 -0.26857 0.00004 -0.00187 0.00232 -0.00017 -0.26874 D78 -2.65624 -0.00057 -0.00874 0.03646 0.02732 -2.62891 D79 1.69794 -0.00039 -0.00691 0.02743 0.02012 1.71806 D80 1.87061 0.00043 -0.00004 -0.00474 -0.00525 1.86536 D81 -0.51705 -0.00018 -0.00691 0.02940 0.02224 -0.49481 D82 -2.44606 0.00000 -0.00508 0.02038 0.01503 -2.43102 D83 -2.42592 0.00077 0.00002 0.00235 0.00202 -2.42391 D84 1.46960 0.00016 -0.00684 0.03649 0.02951 1.49911 D85 -0.45941 0.00034 -0.00502 0.02747 0.02230 -0.43711 D86 -0.89586 -0.00089 -0.00032 -0.01198 -0.01231 -0.90817 D87 -2.96429 0.00030 0.00003 0.00055 0.00072 -2.96357 D88 1.33597 -0.00141 -0.00309 -0.00838 -0.01111 1.32485 D89 1.44693 -0.00140 0.00462 -0.03851 -0.03406 1.41287 D90 -0.62150 -0.00021 0.00497 -0.02598 -0.02103 -0.64253 D91 -2.60443 -0.00192 0.00185 -0.03491 -0.03286 -2.63729 D92 -2.91061 -0.00095 0.00665 -0.04906 -0.04268 -2.95329 D93 1.30414 0.00024 0.00701 -0.03653 -0.02965 1.27449 D94 -0.67879 -0.00147 0.00389 -0.04546 -0.04148 -0.72027 D95 -3.13240 -0.00058 -0.00077 -0.03062 -0.03150 3.11929 D96 0.98128 -0.00127 0.00324 -0.06769 -0.06481 0.91647 D97 -1.09515 -0.00032 0.00259 -0.05321 -0.05063 -1.14577 D98 0.75883 -0.00055 -0.00726 0.00988 0.00281 0.76164 D99 -1.41068 -0.00123 -0.00325 -0.02718 -0.03050 -1.44118 D100 2.79608 -0.00028 -0.00390 -0.01271 -0.01632 2.77976 D101 -1.15783 -0.00060 -0.00716 0.00624 -0.00103 -1.15885 D102 2.95585 -0.00129 -0.00315 -0.03083 -0.03434 2.92151 D103 0.87943 -0.00033 -0.00380 -0.01636 -0.02016 0.85926 D104 -2.09512 0.00015 0.00588 -0.02787 -0.02176 -2.11689 D105 1.10103 0.00346 0.02429 0.22580 0.25031 1.35134 D106 0.15959 -0.00136 0.01331 -0.09878 -0.08482 0.07476 D107 -2.92744 0.00195 0.03172 0.15489 0.18725 -2.74019 D108 2.15516 -0.00113 0.00483 -0.04916 -0.04386 2.11130 D109 -0.93187 0.00218 0.02324 0.20451 0.22821 -0.70366 D110 2.26886 0.00106 -0.01271 0.10753 0.09458 2.36344 D111 -1.88943 0.00054 -0.01168 0.09363 0.08142 -1.80800 D112 0.08406 0.00167 -0.01357 0.12140 0.10734 0.19139 D113 -0.92731 -0.00204 -0.03102 -0.14584 -0.17520 -1.10251 D114 1.19759 -0.00256 -0.03000 -0.15974 -0.18836 1.00923 D115 -3.11212 -0.00143 -0.03188 -0.13197 -0.16244 3.00862 D116 0.73316 0.00000 -0.00194 0.03102 0.02878 0.76195 D117 2.92802 -0.00030 -0.00422 0.02916 0.02466 2.95267 D118 -1.37296 -0.00006 -0.00232 0.02673 0.02404 -1.34892 D119 -1.41395 0.00038 -0.00544 0.06831 0.06329 -1.35066 D120 0.78091 0.00008 -0.00771 0.06645 0.05916 0.84007 D121 2.76311 0.00033 -0.00581 0.06402 0.05855 2.82166 D122 2.77287 0.00043 0.00081 0.03206 0.03305 2.80592 D123 -1.31546 0.00013 -0.00147 0.03020 0.02892 -1.28654 D124 0.66675 0.00037 0.00044 0.02776 0.02831 0.69506 D125 -1.13975 0.00016 0.00286 -0.00534 -0.00243 -1.14218 D126 0.95658 0.00019 0.00146 0.00203 0.00355 0.96014 D127 3.01280 0.00043 0.00311 -0.00335 -0.00018 3.01262 D128 1.08378 -0.00009 0.00536 -0.03628 -0.03118 1.05260 D129 -3.10307 -0.00006 0.00396 -0.02891 -0.02519 -3.12827 D130 -1.04686 0.00018 0.00562 -0.03429 -0.02892 -1.07578 D131 3.07634 -0.00055 0.00091 -0.00954 -0.00845 3.06790 D132 -1.11051 -0.00052 -0.00049 -0.00217 -0.00246 -1.11297 D133 0.94570 -0.00028 0.00116 -0.00755 -0.00619 0.93951 D134 -0.97689 0.00051 0.00562 -0.00196 0.00351 -0.97338 D135 -3.13671 0.00035 0.00595 -0.00942 -0.00344 -3.14014 D136 1.12818 0.00006 0.00457 -0.00242 0.00211 1.13029 D137 1.24413 0.00049 -0.00290 0.05429 0.05121 1.29535 D138 -0.91568 0.00033 -0.00257 0.04683 0.04427 -0.87141 D139 -2.93398 0.00004 -0.00394 0.05382 0.04981 -2.88417 D140 -3.02548 0.00037 0.00099 0.02872 0.02952 -2.99595 D141 1.09790 0.00021 0.00132 0.02126 0.02258 1.12047 D142 -0.92040 -0.00009 -0.00006 0.02825 0.02812 -0.89228 D143 -2.42299 0.00020 -0.01173 0.05706 0.04570 -2.37729 D144 1.66709 0.00029 -0.00756 0.02355 0.01574 1.68283 D145 -0.34090 -0.00027 -0.01059 0.04145 0.03076 -0.31014 D146 2.07408 -0.00040 0.00409 -0.01426 -0.01011 2.06397 D147 -2.11656 -0.00070 0.00671 -0.03004 -0.02305 -2.13961 D148 -0.08113 0.00029 0.00963 -0.03964 -0.02996 -0.11109 D149 1.07484 0.00053 -0.00121 0.00768 0.00655 1.08139 D150 -1.05910 0.00026 -0.00362 0.01916 0.01561 -1.04348 D151 -3.11730 0.00027 -0.00031 0.00161 0.00141 -3.11589 D152 -3.07541 0.00046 0.00176 -0.00160 0.00013 -3.07528 D153 1.07383 0.00019 -0.00065 0.00988 0.00920 1.08303 D154 -0.98437 0.00019 0.00265 -0.00767 -0.00501 -0.98938 D155 -1.01970 0.00023 -0.00306 0.01896 0.01590 -1.00380 D156 3.12954 -0.00004 -0.00548 0.03044 0.02496 -3.12868 D157 1.07135 -0.00004 -0.00217 0.01290 0.01076 1.08210 D158 -0.96658 -0.00037 -0.00060 -0.01782 -0.01821 -0.98479 D159 -3.14101 0.00004 -0.00061 -0.00335 -0.00373 3.13844 D160 1.13027 -0.00012 0.00334 -0.03124 -0.02785 1.10242 D161 1.16070 -0.00033 0.00206 -0.03096 -0.02879 1.13191 D162 -1.01373 0.00007 0.00205 -0.01649 -0.01432 -1.02805 D163 -3.02563 -0.00009 0.00600 -0.04439 -0.03843 -3.06407 D164 -3.06185 -0.00030 -0.00121 -0.01321 -0.01434 -3.07619 D165 1.04690 0.00010 -0.00122 0.00127 0.00014 1.04704 D166 -0.96500 -0.00006 0.00273 -0.02663 -0.02398 -0.98898 D167 0.76659 0.00056 0.00629 -0.01856 -0.01243 0.75416 D168 2.87217 0.00021 0.00710 -0.02723 -0.02017 2.85200 D169 -1.34552 0.00032 0.00826 -0.03024 -0.02205 -1.36757 D170 0.58829 0.00009 -0.00535 0.02612 0.02084 0.60913 D171 2.68877 0.00011 -0.00129 0.00326 0.00216 2.69093 D172 -1.52235 0.00009 -0.00222 0.00983 0.00770 -1.51465 D173 -0.90241 -0.00013 -0.00098 -0.00033 -0.00130 -0.90371 D174 -2.95781 0.00005 -0.00881 0.04507 0.03632 -2.92149 D175 1.20268 -0.00040 -0.00272 0.00578 0.00305 1.20573 D176 -2.96418 0.00049 -0.00590 0.03373 0.02783 -2.93635 D177 1.26361 0.00068 -0.01373 0.07913 0.06544 1.32905 D178 -0.85908 0.00022 -0.00764 0.03984 0.03217 -0.82691 D179 1.20594 0.00026 -0.00197 0.00799 0.00600 1.21194 D180 -0.84946 0.00044 -0.00980 0.05339 0.04362 -0.80584 D181 -2.97215 -0.00002 -0.00371 0.01410 0.01035 -2.96180 Item Value Threshold Converged? Maximum Force 0.006204 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.249416 0.001800 NO RMS Displacement 0.058132 0.001200 NO Predicted change in Energy=-3.410590D-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 -2.728826 -1.123800 -1.800966 2 6 0 -1.861799 -1.877710 -0.747708 3 6 0 -3.334934 0.060429 -1.000792 4 6 0 -2.162481 -1.155267 0.564405 5 6 0 -1.285200 -0.775359 1.505590 6 6 0 -3.567208 -0.572444 0.422735 7 6 0 -4.661271 -1.669024 0.342978 8 6 0 -4.015624 0.421023 1.502780 9 6 0 0.212925 -0.831745 1.400427 10 6 0 0.916984 0.530410 0.969147 11 6 0 -2.394538 1.330954 -0.983575 12 6 0 -0.886994 1.063467 -0.811023 13 6 0 -0.041980 1.638797 0.345453 14 6 0 2.261192 0.253044 0.184612 15 6 0 2.933816 1.560500 -0.264455 16 6 0 1.997281 2.424907 -1.105210 17 6 0 0.785296 2.824194 -0.275986 18 6 0 -0.849091 2.294944 1.482895 19 8 0 -0.269989 0.665750 -1.795343 20 16 0 2.142725 -0.926401 -1.290921 21 16 0 3.457824 -0.564627 1.422368 22 6 0 3.661219 -1.890072 -0.919520 23 6 0 3.692140 -2.173902 0.570961 24 1 0 -2.116789 -0.781364 -2.630731 25 1 0 -3.525445 -1.759080 -2.185364 26 1 0 -2.146370 -2.932136 -0.675805 27 1 0 -0.807482 -1.848283 -1.004057 28 1 0 -4.283305 0.400103 -1.420429 29 1 0 -1.682498 -0.274704 2.382056 30 1 0 -4.808533 -2.112154 1.331240 31 1 0 -5.610087 -1.226836 0.028604 32 1 0 -4.411063 -2.468945 -0.350766 33 1 0 -5.003339 0.818670 1.255264 34 1 0 -4.097813 -0.080572 2.470629 35 1 0 -3.335305 1.257125 1.619601 36 1 0 0.502334 -1.580703 0.668113 37 1 0 0.665939 -1.113244 2.351145 38 1 0 1.281966 1.023124 1.871293 39 1 0 -2.752297 2.029996 -0.233016 40 1 0 -2.469282 1.803296 -1.965851 41 1 0 3.850374 1.305192 -0.798560 42 1 0 3.230840 2.110507 0.637052 43 1 0 1.688848 1.877048 -1.996322 44 1 0 2.523140 3.328662 -1.423560 45 1 0 0.096228 3.448739 -0.853618 46 1 0 1.121087 3.438382 0.565821 47 1 0 -1.531365 1.613778 1.967797 48 1 0 -0.148688 2.673239 2.228992 49 1 0 -1.419299 3.147097 1.104983 50 1 0 3.586808 -2.808081 -1.507268 51 1 0 4.548089 -1.334848 -1.228763 52 1 0 4.666854 -2.546705 0.890338 53 1 0 2.912140 -2.876927 0.864297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4187722 0.1752949 0.1606410 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 2564.4650428356 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 = 2564.3834275389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004669 0.000570 -0.001917 Ang= 0.58 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= 25913163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 2922 2088. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 6.41D-15 for 2894 810. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88067411 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000578464 -0.007030243 0.002236227 2 6 -0.000044163 -0.004810426 -0.001359399 3 6 -0.002324555 -0.004786330 -0.000412229 4 6 -0.000827212 0.002573914 -0.000441292 5 6 -0.001362931 0.000783775 0.000728101 6 6 0.000596639 0.001207945 -0.000049096 7 6 -0.002181141 -0.003282700 0.000483920 8 6 -0.000657902 0.004356683 0.000636831 9 6 -0.004713698 -0.004553105 -0.003481096 10 6 -0.001396194 0.007086245 -0.006301625 11 6 0.006861475 0.008938946 0.011700345 12 6 -0.012452699 -0.011531720 -0.018989101 13 6 0.000457342 0.003389682 0.007677440 14 6 0.002611750 0.001843619 0.004856493 15 6 0.002481522 0.001062254 0.001181458 16 6 -0.000073149 -0.001365301 0.001601128 17 6 0.004268777 0.003343405 0.002030459 18 6 -0.004466151 0.001995137 -0.001379497 19 8 0.007629737 0.009903929 0.007712577 20 16 0.004085826 -0.004798702 -0.000215698 21 16 0.000735027 0.001161000 -0.001826910 22 6 0.002348089 0.000710623 -0.002818998 23 6 -0.000823144 -0.004637607 -0.001694527 24 1 -0.001814960 0.000897742 -0.002522039 25 1 -0.000398865 0.002040918 -0.001782637 26 1 0.000979239 0.000207694 0.000935708 27 1 -0.003527826 -0.000185821 0.001330108 28 1 0.002322581 0.001435362 -0.002648978 29 1 -0.000018069 -0.001528374 -0.000100198 30 1 0.000615446 0.000419566 0.000994396 31 1 0.000915260 0.000675717 -0.001428685 32 1 0.000956492 0.002102034 0.000499372 33 1 0.000295860 -0.000193348 -0.001270108 34 1 0.000627461 -0.000515604 0.001125027 35 1 -0.000249897 -0.002266010 -0.000944579 36 1 -0.000448282 0.002648901 0.001467179 37 1 0.001585876 0.000901935 0.002548004 38 1 0.001701722 -0.002526018 0.002817123 39 1 0.000905144 -0.001383147 -0.002317473 40 1 0.000402659 0.000179034 -0.001022251 41 1 -0.002135286 -0.000352893 -0.000910880 42 1 -0.000792788 -0.001974981 -0.000472133 43 1 -0.001117576 0.000146606 -0.001088223 44 1 -0.002162696 -0.000308450 -0.001140590 45 1 -0.000620747 -0.000145213 -0.001386214 46 1 -0.001354085 -0.001326474 0.000312840 47 1 0.002774064 -0.000816731 0.001553447 48 1 0.001391410 -0.002327884 0.001000354 49 1 0.000483672 -0.001000022 -0.000902088 50 1 -0.000874767 0.001312766 0.000919999 51 1 -0.001604206 -0.000099452 0.000157208 52 1 -0.000210605 0.001480227 0.002055852 53 1 0.001198991 0.000940897 0.000344946 ------------------------------------------------------------------- Cartesian Forces: Max 0.018989101 RMS 0.003429458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008909290 RMS 0.001774505 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= 3.45D-03 DEPred=-3.41D-03 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.51D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70343. Iteration 1 RMS(Cart)= 0.04174736 RMS(Int)= 0.00112404 Iteration 2 RMS(Cart)= 0.00198605 RMS(Int)= 0.00021573 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00021573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94547 0.00116 -0.00025 0.00000 -0.00039 2.94507 R2 2.93367 -0.00233 -0.00626 0.00000 -0.00630 2.92737 R3 2.05308 0.00273 0.00319 0.00000 0.00319 2.05627 R4 2.05793 0.00180 0.00339 0.00000 0.00339 2.06133 R5 2.88700 -0.00327 -0.00333 0.00000 -0.00336 2.88364 R6 2.06834 0.00107 0.00120 0.00000 0.00120 2.06954 R7 2.05117 0.00377 0.00210 0.00000 0.00210 2.05328 R8 2.97649 -0.00125 -0.00312 0.00000 -0.00301 2.97348 R9 2.98725 -0.00684 -0.01810 0.00000 -0.01815 2.96910 R10 2.06221 0.00356 0.00423 0.00000 0.00423 2.06644 R11 2.53518 -0.00143 -0.00333 0.00000 -0.00327 2.53191 R12 2.88641 0.00134 -0.00159 0.00000 -0.00140 2.88501 R13 2.84001 -0.00250 0.00029 0.00000 0.00040 2.84042 R14 2.04989 0.00122 0.00064 0.00000 0.00064 2.05053 R15 2.93110 0.00019 -0.00547 0.00000 -0.00547 2.92563 R16 2.89970 -0.00122 -0.00290 0.00000 -0.00290 2.89680 R17 2.06553 0.00103 0.00055 0.00000 0.00055 2.06607 R18 2.06544 0.00167 0.00196 0.00000 0.00196 2.06740 R19 2.05603 0.00174 0.00246 0.00000 0.00246 2.05849 R20 2.06575 0.00122 0.00118 0.00000 0.00118 2.06692 R21 2.06585 0.00135 0.00069 0.00000 0.00069 2.06653 R22 2.04889 0.00190 0.00353 0.00000 0.00353 2.05243 R23 3.01005 -0.00642 -0.01950 0.00000 -0.01947 2.99058 R24 2.05362 0.00277 0.00261 0.00000 0.00261 2.05623 R25 2.06000 0.00218 0.00263 0.00000 0.00263 2.06262 R26 3.01003 -0.00216 -0.00384 0.00000 -0.00393 3.00609 R27 2.98751 -0.00606 -0.00403 0.00000 -0.00407 2.98345 R28 2.06132 0.00350 0.00616 0.00000 0.00616 2.06747 R29 2.91166 0.00016 0.00288 0.00000 0.00277 2.91443 R30 2.05276 0.00189 0.00251 0.00000 0.00251 2.05527 R31 2.06453 0.00072 0.00335 0.00000 0.00335 2.06788 R32 2.91685 0.00441 0.01444 0.00000 0.01439 2.93125 R33 2.32041 0.00079 -0.00203 0.00000 -0.00203 2.31838 R34 2.97338 -0.00041 -0.00574 0.00000 -0.00572 2.96767 R35 2.91271 0.00166 0.00141 0.00000 0.00141 2.91412 R36 2.90522 0.00197 0.00110 0.00000 0.00108 2.90630 R37 3.57669 -0.00465 -0.01863 0.00000 -0.01861 3.55808 R38 3.60168 -0.00195 -0.01932 0.00000 -0.01931 3.58237 R39 2.88526 0.00006 -0.00083 0.00000 -0.00081 2.88445 R40 2.06191 0.00151 0.00157 0.00000 0.00157 2.06347 R41 2.07306 0.00163 0.00158 0.00000 0.00158 2.07464 R42 2.87583 0.00101 0.00200 0.00000 0.00203 2.87786 R43 2.06089 0.00057 0.00077 0.00000 0.00077 2.06167 R44 2.06547 0.00224 0.00251 0.00000 0.00251 2.06798 R45 2.06882 0.00130 0.00060 0.00000 0.00060 2.06942 R46 2.06890 0.00139 0.00138 0.00000 0.00138 2.07028 R47 2.03934 0.00275 0.00560 0.00000 0.00560 2.04494 R48 2.06173 0.00194 0.00283 0.00000 0.00283 2.06457 R49 2.06501 0.00122 0.00010 0.00000 0.00010 2.06511 R50 3.47032 -0.00068 -0.00879 0.00000 -0.00879 3.46154 R51 3.46885 -0.00083 -0.00912 0.00000 -0.00913 3.45972 R52 2.86781 0.00112 0.00776 0.00000 0.00774 2.87555 R53 2.06467 0.00140 0.00004 0.00000 0.00004 2.06471 R54 2.06183 0.00155 0.00221 0.00000 0.00221 2.06404 R55 2.06236 0.00182 0.00156 0.00000 0.00156 2.06392 R56 2.06031 0.00152 0.00246 0.00000 0.00246 2.06278 A1 1.81094 0.00041 -0.00103 0.00000 -0.00093 1.81001 A2 1.93391 0.00150 0.01449 0.00000 0.01447 1.94838 A3 1.94257 -0.00045 0.00106 0.00000 0.00103 1.94360 A4 1.95322 -0.00068 0.00394 0.00000 0.00396 1.95718 A5 1.91913 0.00011 0.00145 0.00000 0.00141 1.92054 A6 1.90326 -0.00083 -0.01876 0.00000 -0.01875 1.88450 A7 1.81539 -0.00063 -0.00019 0.00000 -0.00011 1.81527 A8 1.94522 -0.00016 -0.00124 0.00000 -0.00131 1.94391 A9 1.94723 0.00099 0.00265 0.00000 0.00268 1.94991 A10 1.92620 -0.00022 -0.00104 0.00000 -0.00104 1.92516 A11 1.96188 0.00001 0.00199 0.00000 0.00195 1.96383 A12 1.86939 -0.00001 -0.00211 0.00000 -0.00210 1.86729 A13 1.78944 0.00094 -0.00157 0.00000 -0.00159 1.78785 A14 1.96758 -0.00621 -0.01761 0.00000 -0.01754 1.95004 A15 1.95901 0.00113 -0.00108 0.00000 -0.00115 1.95786 A16 1.98321 0.00412 0.00410 0.00000 0.00413 1.98734 A17 1.92245 -0.00134 0.00609 0.00000 0.00619 1.92863 A18 1.84523 0.00139 0.00967 0.00000 0.00964 1.85488 A19 2.22403 -0.00539 -0.00450 0.00000 -0.00484 2.21918 A20 1.85645 0.00145 0.00136 0.00000 0.00131 1.85776 A21 2.16327 0.00381 0.00603 0.00000 0.00646 2.16973 A22 2.20452 -0.00442 -0.01512 0.00000 -0.01542 2.18910 A23 2.04659 0.00250 0.01075 0.00000 0.01091 2.05751 A24 2.02523 0.00197 0.00382 0.00000 0.00396 2.02919 A25 1.67249 -0.00041 0.00013 0.00000 0.00013 1.67263 A26 1.91943 0.00054 0.01195 0.00000 0.01194 1.93137 A27 2.00323 0.00022 -0.00541 0.00000 -0.00541 1.99782 A28 1.96460 0.00001 -0.00666 0.00000 -0.00673 1.95787 A29 2.03814 0.00078 0.00095 0.00000 0.00102 2.03916 A30 1.86272 -0.00100 -0.00028 0.00000 -0.00027 1.86245 A31 1.91257 0.00009 -0.00139 0.00000 -0.00139 1.91118 A32 1.91887 0.00048 0.00788 0.00000 0.00789 1.92676 A33 1.97182 0.00195 0.00675 0.00000 0.00676 1.97858 A34 1.88296 -0.00019 0.00001 0.00000 0.00001 1.88297 A35 1.88539 -0.00127 -0.00707 0.00000 -0.00708 1.87831 A36 1.88986 -0.00117 -0.00681 0.00000 -0.00680 1.88307 A37 1.91791 -0.00051 -0.00145 0.00000 -0.00145 1.91646 A38 1.92630 0.00006 0.00565 0.00000 0.00566 1.93195 A39 1.97332 0.00190 0.00464 0.00000 0.00464 1.97797 A40 1.87490 0.00019 0.00057 0.00000 0.00057 1.87547 A41 1.88686 -0.00103 -0.00676 0.00000 -0.00676 1.88011 A42 1.88138 -0.00071 -0.00313 0.00000 -0.00312 1.87825 A43 2.01250 0.00066 0.00123 0.00000 0.00139 2.01389 A44 1.91610 -0.00011 -0.00745 0.00000 -0.00755 1.90855 A45 1.94219 -0.00158 -0.00812 0.00000 -0.00805 1.93414 A46 1.86419 -0.00099 0.01629 0.00000 0.01634 1.88053 A47 1.84760 0.00273 0.01466 0.00000 0.01451 1.86212 A48 1.87451 -0.00072 -0.01714 0.00000 -0.01704 1.85747 A49 2.02082 0.00227 0.01612 0.00000 0.01612 2.03694 A50 1.93923 -0.00430 -0.00646 0.00000 -0.00633 1.93290 A51 1.88625 -0.00008 -0.01962 0.00000 -0.01969 1.86656 A52 2.02603 0.00152 0.00607 0.00000 0.00609 2.03212 A53 1.78336 -0.00012 -0.00797 0.00000 -0.00804 1.77532 A54 1.77744 0.00088 0.00709 0.00000 0.00714 1.78458 A55 2.03057 -0.00346 0.01581 0.00000 0.01600 2.04657 A56 1.90585 0.00348 0.01424 0.00000 0.01449 1.92034 A57 1.87235 -0.00255 -0.01433 0.00000 -0.01448 1.85786 A58 1.93540 0.00170 0.01077 0.00000 0.01082 1.94622 A59 1.81593 0.00156 -0.00886 0.00000 -0.00877 1.80716 A60 1.89703 -0.00099 -0.02474 0.00000 -0.02478 1.87225 A61 2.15897 0.00419 0.01338 0.00000 0.01499 2.17396 A62 2.04665 -0.00454 0.00352 0.00000 0.00600 2.05265 A63 2.03337 0.00237 0.01332 0.00000 0.01571 2.04907 A64 1.94292 0.00030 0.02245 0.00000 0.02258 1.96550 A65 1.94158 -0.00075 -0.00094 0.00000 -0.00090 1.94069 A66 1.89919 0.00034 0.00121 0.00000 0.00106 1.90026 A67 1.84703 0.00045 -0.00394 0.00000 -0.00396 1.84307 A68 2.00966 -0.00029 -0.01418 0.00000 -0.01419 1.99547 A69 1.81941 -0.00013 -0.00707 0.00000 -0.00698 1.81244 A70 1.94739 0.00065 -0.00007 0.00000 -0.00004 1.94734 A71 2.02972 -0.00400 -0.02375 0.00000 -0.02372 2.00600 A72 1.86171 0.00053 0.01291 0.00000 0.01291 1.87462 A73 1.90670 0.00221 -0.00285 0.00000 -0.00275 1.90395 A74 1.85444 -0.00039 0.00486 0.00000 0.00486 1.85931 A75 1.85276 0.00124 0.01213 0.00000 0.01210 1.86486 A76 1.95407 -0.00056 -0.00218 0.00000 -0.00214 1.95193 A77 1.88758 0.00211 0.00899 0.00000 0.00899 1.89657 A78 1.88053 0.00021 0.00747 0.00000 0.00746 1.88799 A79 1.95863 -0.00148 -0.00771 0.00000 -0.00770 1.95093 A80 1.91214 0.00004 -0.00209 0.00000 -0.00212 1.91001 A81 1.86726 -0.00023 -0.00401 0.00000 -0.00397 1.86328 A82 1.91453 -0.00070 0.00078 0.00000 0.00075 1.91528 A83 1.91666 0.00056 0.00422 0.00000 0.00427 1.92093 A84 1.91070 0.00004 0.00074 0.00000 0.00073 1.91143 A85 1.93029 -0.00042 0.00250 0.00000 0.00251 1.93280 A86 1.90173 0.00131 0.00218 0.00000 0.00220 1.90393 A87 1.88963 -0.00077 -0.01062 0.00000 -0.01063 1.87899 A88 2.02224 0.00035 0.00967 0.00000 0.00967 2.03192 A89 1.88309 0.00043 0.00629 0.00000 0.00626 1.88935 A90 1.85482 0.00070 0.00699 0.00000 0.00699 1.86181 A91 1.94276 -0.00063 -0.00721 0.00000 -0.00716 1.93561 A92 1.89852 -0.00089 -0.01149 0.00000 -0.01149 1.88703 A93 1.85324 0.00008 -0.00514 0.00000 -0.00509 1.84815 A94 1.97571 0.00136 0.00568 0.00000 0.00569 1.98140 A95 1.89241 0.00240 0.01078 0.00000 0.01079 1.90319 A96 1.92836 0.00043 0.00157 0.00000 0.00158 1.92994 A97 1.89383 -0.00228 -0.01219 0.00000 -0.01218 1.88165 A98 1.89411 -0.00081 -0.00279 0.00000 -0.00279 1.89132 A99 1.87663 -0.00128 -0.00394 0.00000 -0.00393 1.87270 A100 1.68865 0.00040 -0.00741 0.00000 -0.00735 1.68130 A101 1.72646 -0.00070 -0.00614 0.00000 -0.00608 1.72038 A102 1.88980 -0.00114 -0.00478 0.00000 -0.00480 1.88501 A103 1.85022 0.00103 0.02057 0.00000 0.02057 1.87079 A104 1.92598 0.00040 -0.00024 0.00000 -0.00022 1.92576 A105 1.95259 -0.00002 -0.00288 0.00000 -0.00288 1.94970 A106 1.93583 0.00023 -0.00294 0.00000 -0.00290 1.93293 A107 1.90759 -0.00047 -0.00882 0.00000 -0.00880 1.89878 A108 1.86395 0.00050 0.00418 0.00000 0.00422 1.86817 A109 1.85224 0.00081 0.01965 0.00000 0.01966 1.87190 A110 1.92750 -0.00026 0.00000 0.00000 -0.00001 1.92749 A111 1.94927 0.00021 0.00052 0.00000 0.00058 1.94986 A112 1.95009 -0.00076 -0.00974 0.00000 -0.00975 1.94034 A113 1.91767 -0.00040 -0.01294 0.00000 -0.01291 1.90475 D1 0.09823 0.00014 0.01404 0.00000 0.01401 0.11224 D2 2.17359 -0.00057 0.01208 0.00000 0.01205 2.18564 D3 -2.02073 -0.00002 0.01034 0.00000 0.01031 -2.01043 D4 2.19729 0.00033 0.02561 0.00000 0.02560 2.22289 D5 -2.01054 -0.00037 0.02365 0.00000 0.02365 -1.98690 D6 0.07832 0.00017 0.02191 0.00000 0.02190 0.10022 D7 -1.96487 0.00000 0.01240 0.00000 0.01239 -1.95249 D8 0.11048 -0.00071 0.01043 0.00000 0.01043 0.12091 D9 2.19935 -0.00016 0.00870 0.00000 0.00868 2.20803 D10 -0.61468 0.00035 -0.01142 0.00000 -0.01139 -0.62607 D11 1.52452 0.00262 -0.01661 0.00000 -0.01658 1.50794 D12 -2.67713 0.00085 -0.01717 0.00000 -0.01721 -2.69434 D13 -2.70060 -0.00134 -0.03019 0.00000 -0.03017 -2.73077 D14 -0.56139 0.00093 -0.03538 0.00000 -0.03537 -0.59676 D15 1.52014 -0.00084 -0.03594 0.00000 -0.03600 1.48414 D16 1.46457 0.00009 -0.01005 0.00000 -0.01002 1.45455 D17 -2.67942 0.00237 -0.01523 0.00000 -0.01521 -2.69463 D18 -0.59789 0.00060 -0.01580 0.00000 -0.01584 -0.61373 D19 -2.37259 -0.00148 -0.02412 0.00000 -0.02428 -2.39687 D20 0.47690 -0.00103 -0.01220 0.00000 -0.01219 0.46470 D21 1.82228 -0.00083 -0.02203 0.00000 -0.02215 1.80013 D22 -1.61141 -0.00038 -0.01011 0.00000 -0.01007 -1.62148 D23 -0.26342 -0.00067 -0.01996 0.00000 -0.02006 -0.28349 D24 2.58607 -0.00022 -0.00804 0.00000 -0.00798 2.57809 D25 0.87252 -0.00172 0.00421 0.00000 0.00414 0.87666 D26 -1.16222 -0.00170 0.00795 0.00000 0.00797 -1.15425 D27 3.02075 -0.00096 0.00315 0.00000 0.00315 3.02390 D28 -1.25608 0.00302 0.02443 0.00000 0.02429 -1.23180 D29 2.99237 0.00304 0.02817 0.00000 0.02811 3.02047 D30 0.89215 0.00378 0.02336 0.00000 0.02329 0.91544 D31 2.96065 -0.00051 0.00492 0.00000 0.00481 2.96546 D32 0.92591 -0.00049 0.00866 0.00000 0.00863 0.93454 D33 -1.17430 0.00025 0.00386 0.00000 0.00382 -1.17049 D34 -0.70741 0.00084 0.02728 0.00000 0.02700 -0.68041 D35 -2.91391 -0.00176 -0.01473 0.00000 -0.01479 -2.92870 D36 1.31634 -0.00102 0.01506 0.00000 0.01497 1.33131 D37 1.31901 0.00055 0.01595 0.00000 0.01568 1.33469 D38 -0.88749 -0.00205 -0.02605 0.00000 -0.02611 -0.91360 D39 -2.94043 -0.00131 0.00373 0.00000 0.00365 -2.93678 D40 -2.85382 0.00226 0.03280 0.00000 0.03256 -2.82126 D41 1.22287 -0.00034 -0.00920 0.00000 -0.00923 1.21365 D42 -0.83007 0.00040 0.02058 0.00000 0.02053 -0.80954 D43 0.13724 -0.00387 -0.01600 0.00000 -0.01597 0.12127 D44 -3.13540 -0.00323 -0.02063 0.00000 -0.02051 3.12728 D45 -2.66481 -0.00363 -0.02877 0.00000 -0.02880 -2.69361 D46 0.34574 -0.00299 -0.03340 0.00000 -0.03334 0.31241 D47 -0.83048 0.00142 0.00509 0.00000 0.00513 -0.82535 D48 1.16743 0.00182 0.01655 0.00000 0.01657 1.18400 D49 -2.95206 0.00108 0.01108 0.00000 0.01110 -2.94097 D50 2.03183 -0.00008 0.01443 0.00000 0.01443 2.04626 D51 -2.25344 0.00032 0.02589 0.00000 0.02587 -2.22757 D52 -0.08975 -0.00041 0.02043 0.00000 0.02040 -0.06935 D53 1.69207 -0.00218 -0.02205 0.00000 -0.02186 1.67021 D54 -0.41399 -0.00126 -0.03853 0.00000 -0.03844 -0.45243 D55 -2.48678 0.00069 -0.00805 0.00000 -0.00788 -2.49466 D56 -1.31989 -0.00285 -0.01798 0.00000 -0.01787 -1.33776 D57 2.85724 -0.00193 -0.03446 0.00000 -0.03445 2.82279 D58 0.78445 0.00002 -0.00398 0.00000 -0.00389 0.78055 D59 3.12955 -0.00013 -0.01734 0.00000 -0.01734 3.11221 D60 -1.08692 -0.00002 -0.01342 0.00000 -0.01342 -1.10033 D61 1.02640 0.00014 -0.01182 0.00000 -0.01182 1.01458 D62 1.28743 0.00007 -0.02049 0.00000 -0.02048 1.26695 D63 -2.92903 0.00018 -0.01657 0.00000 -0.01656 -2.94558 D64 -0.81571 0.00033 -0.01497 0.00000 -0.01496 -0.83067 D65 -0.97044 -0.00017 -0.01671 0.00000 -0.01672 -0.98716 D66 1.09629 -0.00006 -0.01279 0.00000 -0.01280 1.08349 D67 -3.07358 0.00009 -0.01119 0.00000 -0.01120 -3.08479 D68 1.13538 -0.00002 -0.00056 0.00000 -0.00058 1.13480 D69 -3.08320 -0.00007 0.00270 0.00000 0.00269 -3.08051 D70 -0.97444 0.00037 0.00599 0.00000 0.00597 -0.96846 D71 3.07248 0.00014 -0.00361 0.00000 -0.00358 3.06890 D72 -1.14610 0.00009 -0.00034 0.00000 -0.00031 -1.14641 D73 0.96267 0.00053 0.00295 0.00000 0.00297 0.96564 D74 -0.99588 -0.00012 -0.01211 0.00000 -0.01212 -1.00799 D75 1.06873 -0.00017 -0.00884 0.00000 -0.00885 1.05988 D76 -3.10569 0.00027 -0.00555 0.00000 -0.00557 -3.11126 D77 -0.26874 -0.00018 0.00012 0.00000 0.00025 -0.26850 D78 -2.62891 -0.00023 -0.01922 0.00000 -0.01914 -2.64806 D79 1.71806 0.00091 -0.01415 0.00000 -0.01406 1.70399 D80 1.86536 -0.00064 0.00369 0.00000 0.00380 1.86916 D81 -0.49481 -0.00068 -0.01564 0.00000 -0.01559 -0.51040 D82 -2.43102 0.00046 -0.01058 0.00000 -0.01051 -2.44153 D83 -2.42391 -0.00065 -0.00142 0.00000 -0.00135 -2.42525 D84 1.49911 -0.00069 -0.02076 0.00000 -0.02074 1.47837 D85 -0.43711 0.00045 -0.01569 0.00000 -0.01566 -0.45276 D86 -0.90817 0.00209 0.00866 0.00000 0.00866 -0.89951 D87 -2.96357 0.00181 -0.00051 0.00000 -0.00054 -2.96410 D88 1.32485 0.00219 0.00782 0.00000 0.00774 1.33259 D89 1.41287 -0.00044 0.02396 0.00000 0.02399 1.43685 D90 -0.64253 -0.00072 0.01479 0.00000 0.01479 -0.62774 D91 -2.63729 -0.00034 0.02312 0.00000 0.02307 -2.61423 D92 -2.95329 0.00115 0.03002 0.00000 0.03008 -2.92321 D93 1.27449 0.00087 0.02086 0.00000 0.02088 1.29538 D94 -0.72027 0.00125 0.02918 0.00000 0.02916 -0.69111 D95 3.11929 0.00093 0.02215 0.00000 0.02219 3.14148 D96 0.91647 0.00065 0.04559 0.00000 0.04568 0.96216 D97 -1.14577 0.00112 0.03561 0.00000 0.03562 -1.11016 D98 0.76164 0.00054 -0.00198 0.00000 -0.00202 0.75962 D99 -1.44118 0.00026 0.02145 0.00000 0.02147 -1.41970 D100 2.77976 0.00072 0.01148 0.00000 0.01141 2.79117 D101 -1.15885 -0.00046 0.00072 0.00000 0.00075 -1.15811 D102 2.92151 -0.00074 0.02416 0.00000 0.02425 2.94576 D103 0.85926 -0.00028 0.01418 0.00000 0.01418 0.87344 D104 -2.11689 -0.00130 0.01531 0.00000 0.01531 -2.10158 D105 1.35134 -0.00891 -0.17608 0.00000 -0.17620 1.17514 D106 0.07476 0.00217 0.05967 0.00000 0.05958 0.13434 D107 -2.74019 -0.00544 -0.13172 0.00000 -0.13193 -2.87212 D108 2.11130 0.00268 0.03085 0.00000 0.03081 2.14210 D109 -0.70366 -0.00493 -0.16053 0.00000 -0.16070 -0.86436 D110 2.36344 -0.00247 -0.06653 0.00000 -0.06654 2.29690 D111 -1.80800 -0.00293 -0.05728 0.00000 -0.05722 -1.86522 D112 0.19139 -0.00295 -0.07551 0.00000 -0.07547 0.11592 D113 -1.10251 0.00391 0.12324 0.00000 0.12295 -0.97957 D114 1.00923 0.00345 0.13250 0.00000 0.13227 1.14150 D115 3.00862 0.00343 0.11427 0.00000 0.11402 3.12264 D116 0.76195 0.00013 -0.02025 0.00000 -0.02018 0.74177 D117 2.95267 -0.00010 -0.01734 0.00000 -0.01728 2.93540 D118 -1.34892 0.00052 -0.01691 0.00000 -0.01683 -1.36575 D119 -1.35066 -0.00010 -0.04452 0.00000 -0.04461 -1.39527 D120 0.84007 -0.00032 -0.04162 0.00000 -0.04171 0.79836 D121 2.82166 0.00029 -0.04119 0.00000 -0.04126 2.78040 D122 2.80592 0.00008 -0.02325 0.00000 -0.02329 2.78263 D123 -1.28654 -0.00014 -0.02034 0.00000 -0.02039 -1.30692 D124 0.69506 0.00048 -0.01991 0.00000 -0.01994 0.67512 D125 -1.14218 -0.00016 0.00171 0.00000 0.00170 -1.14048 D126 0.96014 -0.00051 -0.00250 0.00000 -0.00251 0.95762 D127 3.01262 -0.00039 0.00012 0.00000 0.00011 3.01273 D128 1.05260 0.00030 0.02193 0.00000 0.02199 1.07460 D129 -3.12827 -0.00005 0.01772 0.00000 0.01778 -3.11049 D130 -1.07578 0.00007 0.02035 0.00000 0.02040 -1.05538 D131 3.06790 0.00062 0.00594 0.00000 0.00590 3.07380 D132 -1.11297 0.00027 0.00173 0.00000 0.00169 -1.11129 D133 0.93951 0.00039 0.00435 0.00000 0.00431 0.94382 D134 -0.97338 0.00058 -0.00247 0.00000 -0.00243 -0.97582 D135 -3.14014 0.00134 0.00242 0.00000 0.00241 -3.13773 D136 1.13029 0.00043 -0.00148 0.00000 -0.00147 1.12882 D137 1.29535 -0.00245 -0.03603 0.00000 -0.03598 1.25936 D138 -0.87141 -0.00169 -0.03114 0.00000 -0.03114 -0.90255 D139 -2.88417 -0.00260 -0.03504 0.00000 -0.03502 -2.91919 D140 -2.99595 -0.00016 -0.02077 0.00000 -0.02072 -3.01667 D141 1.12047 0.00060 -0.01588 0.00000 -0.01588 1.10460 D142 -0.89228 -0.00031 -0.01978 0.00000 -0.01976 -0.91204 D143 -2.37729 -0.00035 -0.03215 0.00000 -0.03223 -2.40952 D144 1.68283 0.00006 -0.01107 0.00000 -0.01102 1.67181 D145 -0.31014 -0.00118 -0.02164 0.00000 -0.02161 -0.33175 D146 2.06397 -0.00265 0.00711 0.00000 0.00709 2.07106 D147 -2.13961 -0.00183 0.01621 0.00000 0.01615 -2.12346 D148 -0.11109 0.00109 0.02107 0.00000 0.02106 -0.09003 D149 1.08139 -0.00165 -0.00460 0.00000 -0.00462 1.07677 D150 -1.04348 -0.00104 -0.01098 0.00000 -0.01100 -1.05448 D151 -3.11589 -0.00046 -0.00099 0.00000 -0.00102 -3.11690 D152 -3.07528 -0.00039 -0.00009 0.00000 -0.00008 -3.07536 D153 1.08303 0.00022 -0.00647 0.00000 -0.00646 1.07657 D154 -0.98938 0.00080 0.00352 0.00000 0.00353 -0.98585 D155 -1.00380 -0.00159 -0.01118 0.00000 -0.01118 -1.01499 D156 -3.12868 -0.00097 -0.01756 0.00000 -0.01756 3.13695 D157 1.08210 -0.00039 -0.00757 0.00000 -0.00758 1.07453 D158 -0.98479 0.00017 0.01281 0.00000 0.01276 -0.97203 D159 3.13844 -0.00017 0.00262 0.00000 0.00257 3.14101 D160 1.10242 0.00064 0.01959 0.00000 0.01958 1.12200 D161 1.13191 0.00013 0.02025 0.00000 0.02023 1.15213 D162 -1.02805 -0.00020 0.01007 0.00000 0.01004 -1.01801 D163 -3.06407 0.00061 0.02704 0.00000 0.02705 -3.03702 D164 -3.07619 -0.00025 0.01009 0.00000 0.01007 -3.06612 D165 1.04704 -0.00059 -0.00010 0.00000 -0.00012 1.04692 D166 -0.98898 0.00022 0.01687 0.00000 0.01689 -0.97209 D167 0.75416 -0.00008 0.00874 0.00000 0.00879 0.76295 D168 2.85200 -0.00012 0.01419 0.00000 0.01420 2.86621 D169 -1.36757 0.00012 0.01551 0.00000 0.01553 -1.35204 D170 0.60913 -0.00087 -0.01466 0.00000 -0.01468 0.59446 D171 2.69093 0.00004 -0.00152 0.00000 -0.00157 2.68936 D172 -1.51465 -0.00010 -0.00542 0.00000 -0.00544 -1.52009 D173 -0.90371 0.00080 0.00091 0.00000 0.00091 -0.90280 D174 -2.92149 -0.00057 -0.02555 0.00000 -0.02556 -2.94706 D175 1.20573 0.00036 -0.00214 0.00000 -0.00214 1.20359 D176 -2.93635 0.00025 -0.01958 0.00000 -0.01957 -2.95592 D177 1.32905 -0.00113 -0.04604 0.00000 -0.04605 1.28301 D178 -0.82691 -0.00019 -0.02263 0.00000 -0.02262 -0.84953 D179 1.21194 0.00070 -0.00422 0.00000 -0.00422 1.20773 D180 -0.80584 -0.00068 -0.03068 0.00000 -0.03069 -0.83653 D181 -2.96180 0.00026 -0.00728 0.00000 -0.00727 -2.96907 Item Value Threshold Converged? Maximum Force 0.008909 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.171870 0.001800 NO RMS Displacement 0.041181 0.001200 NO Predicted change in Energy=-7.464998D-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 -2.712556 -1.071574 -1.806581 2 6 0 -1.816077 -1.812370 -0.769101 3 6 0 -3.346378 0.080512 -0.987630 4 6 0 -2.144235 -1.130634 0.556074 5 6 0 -1.280784 -0.761896 1.511913 6 6 0 -3.563756 -0.585104 0.421483 7 6 0 -4.618380 -1.715201 0.334904 8 6 0 -4.040549 0.380067 1.512793 9 6 0 0.217204 -0.817513 1.401456 10 6 0 0.915804 0.533024 0.962756 11 6 0 -2.420145 1.349235 -0.955314 12 6 0 -0.901824 1.112242 -0.824695 13 6 0 -0.023442 1.652425 0.334059 14 6 0 2.268122 0.241700 0.201909 15 6 0 2.963513 1.542471 -0.233641 16 6 0 2.050496 2.414716 -1.091222 17 6 0 0.822821 2.820641 -0.286697 18 6 0 -0.816162 2.333227 1.468136 19 8 0 -0.326683 0.577594 -1.767293 20 16 0 2.111350 -0.900855 -1.286424 21 16 0 3.436495 -0.610133 1.427879 22 6 0 3.622804 -1.879456 -0.949947 23 6 0 3.657181 -2.194976 0.538259 24 1 0 -2.130724 -0.703775 -2.649332 25 1 0 -3.493005 -1.726325 -2.196529 26 1 0 -2.061222 -2.878549 -0.718900 27 1 0 -0.762365 -1.740581 -1.024288 28 1 0 -4.301206 0.408732 -1.407570 29 1 0 -1.679331 -0.272383 2.394504 30 1 0 -4.732597 -2.183813 1.316078 31 1 0 -5.590529 -1.307832 0.041884 32 1 0 -4.355541 -2.497851 -0.375705 33 1 0 -5.037845 0.755226 1.265841 34 1 0 -4.111858 -0.131377 2.476753 35 1 0 -3.387552 1.238051 1.643431 36 1 0 0.497495 -1.584674 0.682509 37 1 0 0.665848 -1.107776 2.353204 38 1 0 1.264560 1.023137 1.876608 39 1 0 -2.779465 2.053804 -0.208756 40 1 0 -2.521094 1.831517 -1.932378 41 1 0 3.887470 1.286690 -0.756346 42 1 0 3.253401 2.094846 0.669759 43 1 0 1.759798 1.876903 -1.994827 44 1 0 2.589842 3.315433 -1.400036 45 1 0 0.153914 3.448520 -0.884658 46 1 0 1.154724 3.446737 0.548805 47 1 0 -1.512148 1.671168 1.966438 48 1 0 -0.115377 2.707278 2.218197 49 1 0 -1.372236 3.192754 1.085737 50 1 0 3.560680 -2.787575 -1.554293 51 1 0 4.511909 -1.319048 -1.247320 52 1 0 4.622621 -2.605339 0.842201 53 1 0 2.867837 -2.898054 0.810568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4198172 0.1763149 0.1614584 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 2569.0440525216 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 = 2568.9621278437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001639 0.000183 -0.000542 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003026 -0.000388 0.001375 Ang= -0.38 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2376 1097. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1454 1384. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88486179 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.000469795 -0.001571237 0.000568030 2 6 0.000156805 -0.001861521 -0.000523751 3 6 -0.001591382 -0.000917574 0.001296761 4 6 0.000517299 0.002330011 -0.000526820 5 6 -0.002453468 0.000093573 -0.000001514 6 6 -0.000870194 -0.000393562 0.000296116 7 6 -0.000659171 -0.000743262 -0.000170087 8 6 -0.000702930 0.001856618 0.000162633 9 6 -0.000436878 -0.001009929 -0.001454697 10 6 -0.001856883 0.003170871 -0.002514131 11 6 -0.000465024 0.000376402 0.002212012 12 6 -0.000699445 0.000210917 0.001833785 13 6 -0.000078613 0.001960999 -0.000924632 14 6 0.002414518 0.000768286 0.000140045 15 6 0.001244768 0.000476753 0.000392022 16 6 0.000848176 -0.000663836 0.000547788 17 6 0.000696537 0.000904251 0.000865874 18 6 -0.000945494 0.001174557 -0.000387486 19 8 0.000086037 -0.001623432 0.000658309 20 16 0.002277238 -0.000877980 0.000594424 21 16 0.000169196 -0.000030679 -0.000180663 22 6 0.000473763 -0.001257020 0.000094570 23 6 -0.000339782 -0.000103414 -0.001151741 24 1 -0.000695124 -0.000074234 -0.000604105 25 1 0.000406754 0.000969033 -0.000780625 26 1 0.001045300 0.000239078 0.000649973 27 1 -0.001855880 -0.000297875 0.000710327 28 1 0.001452126 0.000427099 -0.001446897 29 1 0.000366751 -0.001293146 -0.000224662 30 1 0.000671070 -0.000009795 0.000691917 31 1 0.000506325 0.000101156 -0.001042724 32 1 0.000265720 0.001102187 0.000403999 33 1 0.000434245 -0.000041705 -0.000858070 34 1 0.000495996 -0.000139209 0.000999508 35 1 -0.000980868 -0.001552204 -0.000280099 36 1 -0.001137179 0.001611101 0.000108526 37 1 0.000776751 -0.000323635 0.001226518 38 1 0.000084023 -0.001241049 0.001405194 39 1 0.000981483 -0.000984504 -0.000513777 40 1 0.000182158 0.000227703 -0.001143394 41 1 -0.001292911 0.000157389 -0.000253583 42 1 -0.000245186 -0.001313683 -0.000269035 43 1 -0.000288250 0.001314311 -0.000631504 44 1 -0.001146505 -0.000250608 -0.000751685 45 1 -0.000034613 -0.000090759 -0.001249764 46 1 -0.000587293 -0.000913640 0.000363405 47 1 0.002052293 0.000390231 0.000652223 48 1 0.000438218 -0.001151141 0.000540142 49 1 0.000401553 -0.000655782 -0.001025301 50 1 0.000228782 0.001310285 -0.000060718 51 1 -0.001143341 -0.000168135 0.000301290 52 1 -0.000622896 -0.000010450 0.001183986 53 1 0.000985630 0.000392188 0.000072088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170871 RMS 0.000990119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003998616 RMS 0.000681116 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 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00245 0.00319 0.00324 Eigenvalues --- 0.00384 0.00390 0.00486 0.00611 0.00696 Eigenvalues --- 0.00898 0.01032 0.01221 0.01409 0.01681 Eigenvalues --- 0.01749 0.02172 0.02444 0.02755 0.02951 Eigenvalues --- 0.03444 0.03669 0.03888 0.03990 0.04073 Eigenvalues --- 0.04126 0.04261 0.04346 0.04497 0.04643 Eigenvalues --- 0.04707 0.04802 0.04886 0.04917 0.04979 Eigenvalues --- 0.05160 0.05194 0.05211 0.05308 0.05424 Eigenvalues --- 0.05487 0.05565 0.05605 0.05611 0.05648 Eigenvalues --- 0.05673 0.05747 0.05831 0.06134 0.06209 Eigenvalues --- 0.06462 0.06820 0.06858 0.07318 0.07615 Eigenvalues --- 0.07667 0.07833 0.08177 0.08195 0.08792 Eigenvalues --- 0.08830 0.09202 0.09308 0.09513 0.09549 Eigenvalues --- 0.09851 0.10012 0.10144 0.10427 0.10870 Eigenvalues --- 0.10902 0.10960 0.11283 0.11999 0.12272 Eigenvalues --- 0.12784 0.13692 0.15173 0.15587 0.15836 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16051 0.16253 0.16960 Eigenvalues --- 0.18667 0.18696 0.19546 0.20252 0.21155 Eigenvalues --- 0.21558 0.22823 0.23281 0.23940 0.24342 Eigenvalues --- 0.24770 0.24794 0.25550 0.25977 0.26042 Eigenvalues --- 0.26259 0.26621 0.27114 0.27254 0.27446 Eigenvalues --- 0.27565 0.27859 0.27956 0.28118 0.28314 Eigenvalues --- 0.28497 0.28667 0.28805 0.29536 0.30021 Eigenvalues --- 0.31099 0.31655 0.31747 0.31837 0.31856 Eigenvalues --- 0.31892 0.31930 0.31960 0.31977 0.32009 Eigenvalues --- 0.32068 0.32083 0.32134 0.32153 0.32171 Eigenvalues --- 0.32192 0.32205 0.32224 0.32225 0.32243 Eigenvalues --- 0.32245 0.32421 0.32571 0.32628 0.32670 Eigenvalues --- 0.32720 0.32925 0.32949 0.33084 0.33543 Eigenvalues --- 0.33716 0.54540 0.99259 RFO step: Lambda=-1.19815710D-03 EMin= 2.30027057D-03 Quartic linear search produced a step of -0.00513. Iteration 1 RMS(Cart)= 0.04665299 RMS(Int)= 0.00070998 Iteration 2 RMS(Cart)= 0.00132692 RMS(Int)= 0.00003508 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94507 0.00091 0.00000 0.00109 0.00108 2.94615 R2 2.92737 -0.00051 -0.00001 -0.00070 -0.00072 2.92666 R3 2.05627 0.00086 0.00001 0.00340 0.00340 2.05968 R4 2.06133 0.00118 0.00001 0.00425 0.00426 2.06558 R5 2.88364 -0.00144 -0.00001 -0.00406 -0.00406 2.87957 R6 2.06954 0.00096 0.00000 0.00384 0.00384 2.07337 R7 2.05328 0.00200 0.00000 0.00669 0.00670 2.05997 R8 2.97348 -0.00107 -0.00001 -0.00387 -0.00387 2.96961 R9 2.96910 -0.00148 -0.00004 -0.00215 -0.00218 2.96692 R10 2.06644 0.00200 0.00001 0.00643 0.00644 2.07288 R11 2.53191 0.00013 -0.00001 0.00156 0.00156 2.53347 R12 2.88501 -0.00061 0.00000 -0.00218 -0.00215 2.88286 R13 2.84042 -0.00167 0.00000 -0.00470 -0.00470 2.83572 R14 2.05053 0.00125 0.00000 0.00428 0.00428 2.05482 R15 2.92563 0.00088 -0.00001 0.00402 0.00401 2.92964 R16 2.89680 -0.00047 -0.00001 -0.00015 -0.00015 2.89664 R17 2.06607 0.00094 0.00000 0.00411 0.00411 2.07018 R18 2.06740 0.00115 0.00000 0.00423 0.00424 2.07164 R19 2.05849 0.00100 0.00001 0.00369 0.00370 2.06219 R20 2.06692 0.00095 0.00000 0.00393 0.00393 2.07086 R21 2.06653 0.00110 0.00000 0.00447 0.00447 2.07100 R22 2.05243 0.00183 0.00001 0.00549 0.00550 2.05793 R23 2.99058 -0.00230 -0.00004 -0.00320 -0.00325 2.98732 R24 2.05623 0.00191 0.00001 0.00619 0.00620 2.06243 R25 2.06262 0.00135 0.00001 0.00505 0.00505 2.06768 R26 3.00609 -0.00086 -0.00001 -0.00292 -0.00290 3.00319 R27 2.98345 -0.00400 -0.00001 -0.01194 -0.01193 2.97152 R28 2.06747 0.00172 0.00001 0.00569 0.00571 2.07318 R29 2.91443 -0.00034 0.00001 -0.00186 -0.00186 2.91256 R30 2.05527 0.00137 0.00001 0.00458 0.00458 2.05985 R31 2.06788 0.00095 0.00001 0.00372 0.00373 2.07161 R32 2.93125 -0.00361 0.00003 -0.01575 -0.01572 2.91552 R33 2.31838 -0.00127 0.00000 -0.00189 -0.00190 2.31649 R34 2.96767 0.00024 -0.00001 -0.00103 -0.00104 2.96663 R35 2.91412 0.00152 0.00000 0.00548 0.00548 2.91960 R36 2.90630 0.00109 0.00000 0.00579 0.00579 2.91209 R37 3.55808 -0.00119 -0.00004 -0.00301 -0.00306 3.55502 R38 3.58237 0.00003 -0.00004 0.00089 0.00085 3.58322 R39 2.88445 0.00067 0.00000 0.00267 0.00262 2.88707 R40 2.06347 0.00113 0.00000 0.00468 0.00468 2.06816 R41 2.07464 0.00112 0.00000 0.00425 0.00425 2.07889 R42 2.87786 0.00070 0.00000 0.00107 0.00106 2.87892 R43 2.06167 0.00146 0.00000 0.00537 0.00537 2.06703 R44 2.06798 0.00129 0.00001 0.00483 0.00483 2.07281 R45 2.06942 0.00124 0.00000 0.00501 0.00501 2.07443 R46 2.07028 0.00100 0.00000 0.00419 0.00419 2.07447 R47 2.04494 0.00218 0.00001 0.00590 0.00591 2.05085 R48 2.06457 0.00106 0.00001 0.00387 0.00388 2.06845 R49 2.06511 0.00121 0.00000 0.00496 0.00496 2.07007 R50 3.46154 0.00045 -0.00002 0.00306 0.00304 3.46458 R51 3.45972 0.00008 -0.00002 0.00121 0.00120 3.46092 R52 2.87555 -0.00023 0.00002 -0.00184 -0.00182 2.87373 R53 2.06471 0.00129 0.00000 0.00529 0.00529 2.07001 R54 2.06404 0.00112 0.00000 0.00437 0.00437 2.06841 R55 2.06392 0.00134 0.00000 0.00507 0.00507 2.06899 R56 2.06278 0.00105 0.00001 0.00424 0.00424 2.06702 A1 1.81001 -0.00021 0.00000 0.00059 0.00059 1.81060 A2 1.94838 0.00021 0.00003 -0.00227 -0.00225 1.94613 A3 1.94360 0.00030 0.00000 0.00456 0.00455 1.94815 A4 1.95718 -0.00011 0.00001 -0.00449 -0.00449 1.95269 A5 1.92054 -0.00003 0.00000 0.00083 0.00082 1.92137 A6 1.88450 -0.00016 -0.00004 0.00083 0.00080 1.88530 A7 1.81527 -0.00039 0.00000 -0.00158 -0.00158 1.81370 A8 1.94391 0.00024 0.00000 0.00249 0.00247 1.94638 A9 1.94991 0.00032 0.00001 0.00123 0.00123 1.95113 A10 1.92516 -0.00030 0.00000 -0.00597 -0.00597 1.91919 A11 1.96383 0.00001 0.00000 0.00005 0.00005 1.96388 A12 1.86729 0.00011 0.00000 0.00353 0.00352 1.87081 A13 1.78785 0.00024 0.00000 0.00365 0.00362 1.79147 A14 1.95004 -0.00039 -0.00004 -0.00279 -0.00279 1.94724 A15 1.95786 0.00014 0.00000 0.00219 0.00218 1.96004 A16 1.98734 -0.00008 0.00001 -0.00582 -0.00582 1.98153 A17 1.92863 -0.00019 0.00001 -0.00341 -0.00338 1.92525 A18 1.85488 0.00026 0.00002 0.00580 0.00580 1.86067 A19 2.21918 -0.00052 -0.00001 -0.00234 -0.00243 2.21675 A20 1.85776 0.00067 0.00000 0.00461 0.00459 1.86234 A21 2.16973 -0.00020 0.00001 -0.00537 -0.00532 2.16442 A22 2.18910 0.00012 -0.00003 0.00359 0.00348 2.19258 A23 2.05751 0.00008 0.00002 -0.00082 -0.00077 2.05674 A24 2.02919 -0.00018 0.00001 -0.00229 -0.00225 2.02694 A25 1.67263 0.00002 0.00000 0.00049 0.00049 1.67311 A26 1.93137 0.00012 0.00003 0.00158 0.00160 1.93297 A27 1.99782 -0.00017 -0.00001 -0.00316 -0.00317 1.99465 A28 1.95787 0.00015 -0.00001 0.00549 0.00546 1.96334 A29 2.03916 -0.00005 0.00000 -0.00215 -0.00215 2.03701 A30 1.86245 -0.00005 0.00000 -0.00169 -0.00168 1.86077 A31 1.91118 0.00013 0.00000 0.00148 0.00147 1.91265 A32 1.92676 -0.00018 0.00002 -0.00262 -0.00260 1.92416 A33 1.97858 0.00084 0.00001 0.00440 0.00442 1.98300 A34 1.88297 -0.00002 0.00000 -0.00062 -0.00062 1.88236 A35 1.87831 -0.00052 -0.00002 -0.00261 -0.00263 1.87568 A36 1.88307 -0.00030 -0.00001 -0.00027 -0.00028 1.88279 A37 1.91646 -0.00007 0.00000 0.00026 0.00026 1.91672 A38 1.93195 -0.00024 0.00001 -0.00222 -0.00220 1.92975 A39 1.97797 0.00039 0.00001 0.00210 0.00211 1.98008 A40 1.87547 0.00018 0.00000 0.00088 0.00088 1.87635 A41 1.88011 -0.00020 -0.00001 -0.00099 -0.00101 1.87910 A42 1.87825 -0.00006 -0.00001 -0.00004 -0.00005 1.87820 A43 2.01389 -0.00106 0.00000 -0.00499 -0.00499 2.00890 A44 1.90855 0.00073 -0.00002 0.00272 0.00267 1.91121 A45 1.93414 -0.00023 -0.00002 -0.00108 -0.00108 1.93306 A46 1.88053 -0.00024 0.00003 -0.00535 -0.00533 1.87520 A47 1.86212 0.00094 0.00003 0.00503 0.00507 1.86719 A48 1.85747 -0.00008 -0.00004 0.00430 0.00427 1.86174 A49 2.03694 0.00067 0.00003 -0.00513 -0.00515 2.03179 A50 1.93290 -0.00234 -0.00001 -0.01414 -0.01413 1.91877 A51 1.86656 0.00030 -0.00004 0.00669 0.00668 1.87324 A52 2.03212 0.00145 0.00001 0.00399 0.00382 2.03594 A53 1.77532 -0.00038 -0.00002 0.01026 0.01023 1.78555 A54 1.78458 0.00043 0.00002 0.00332 0.00332 1.78790 A55 2.04657 -0.00045 0.00003 -0.00955 -0.00948 2.03709 A56 1.92034 0.00002 0.00003 -0.00360 -0.00360 1.91674 A57 1.85786 -0.00051 -0.00003 0.00102 0.00101 1.85887 A58 1.94622 0.00042 0.00002 0.00303 0.00296 1.94918 A59 1.80716 0.00066 -0.00002 0.00810 0.00807 1.81523 A60 1.87225 -0.00015 -0.00005 0.00281 0.00274 1.87499 A61 2.17396 -0.00060 0.00002 -0.00167 -0.00173 2.17223 A62 2.05265 0.00169 -0.00001 0.00632 0.00636 2.05901 A63 2.04907 -0.00114 0.00002 -0.00504 -0.00497 2.04410 A64 1.96550 0.00024 0.00005 -0.01111 -0.01106 1.95444 A65 1.94069 -0.00018 0.00000 -0.00235 -0.00256 1.93813 A66 1.90026 -0.00010 0.00000 0.00635 0.00633 1.90659 A67 1.84307 -0.00078 -0.00001 -0.00682 -0.00688 1.83619 A68 1.99547 -0.00028 -0.00003 -0.00046 -0.00048 1.99499 A69 1.81244 0.00115 -0.00002 0.01603 0.01605 1.82848 A70 1.94734 -0.00011 0.00000 0.00489 0.00479 1.95214 A71 2.00600 -0.00147 -0.00005 -0.00959 -0.00967 1.99633 A72 1.87462 0.00026 0.00003 -0.00496 -0.00493 1.86970 A73 1.90395 0.00131 -0.00001 0.01193 0.01200 1.91595 A74 1.85931 0.00018 0.00001 0.00057 0.00064 1.85995 A75 1.86486 -0.00007 0.00003 -0.00296 -0.00305 1.86181 A76 1.95193 -0.00013 0.00000 0.00667 0.00646 1.95839 A77 1.89657 0.00047 0.00002 0.00408 0.00417 1.90074 A78 1.88799 0.00049 0.00002 0.00126 0.00134 1.88933 A79 1.95093 -0.00029 -0.00002 -0.00259 -0.00257 1.94836 A80 1.91001 -0.00049 0.00000 -0.00908 -0.00905 1.90096 A81 1.86328 -0.00001 -0.00001 -0.00049 -0.00056 1.86272 A82 1.91528 -0.00025 0.00000 -0.00364 -0.00381 1.91147 A83 1.92093 0.00014 0.00001 0.00137 0.00140 1.92233 A84 1.91143 0.00007 0.00000 0.00052 0.00061 1.91204 A85 1.93280 0.00007 0.00001 0.00089 0.00094 1.93374 A86 1.90393 0.00023 0.00000 0.00221 0.00228 1.90621 A87 1.87899 -0.00024 -0.00002 -0.00128 -0.00133 1.87766 A88 2.03192 -0.00074 0.00002 -0.01221 -0.01238 2.01953 A89 1.88935 0.00026 0.00001 0.00027 0.00032 1.88967 A90 1.86181 0.00066 0.00002 0.00826 0.00832 1.87013 A91 1.93561 0.00001 -0.00002 -0.00065 -0.00066 1.93495 A92 1.88703 -0.00003 -0.00002 0.00284 0.00291 1.88994 A93 1.84815 -0.00008 -0.00001 0.00323 0.00318 1.85133 A94 1.98140 -0.00007 0.00001 -0.00201 -0.00199 1.97941 A95 1.90319 0.00105 0.00002 0.00587 0.00588 1.90908 A96 1.92994 0.00043 0.00000 0.00324 0.00323 1.93317 A97 1.88165 -0.00060 -0.00003 -0.00272 -0.00275 1.87891 A98 1.89132 -0.00032 -0.00001 -0.00268 -0.00269 1.88863 A99 1.87270 -0.00055 -0.00001 -0.00189 -0.00191 1.87079 A100 1.68130 0.00026 -0.00002 0.00733 0.00723 1.68853 A101 1.72038 0.00004 -0.00001 0.00138 0.00128 1.72166 A102 1.88501 -0.00039 -0.00001 -0.00072 -0.00077 1.88424 A103 1.87079 -0.00002 0.00004 -0.00653 -0.00648 1.86431 A104 1.92576 0.00035 0.00000 0.00523 0.00523 1.93099 A105 1.94970 -0.00003 -0.00001 -0.00087 -0.00087 1.94884 A106 1.93293 0.00011 -0.00001 0.00133 0.00131 1.93424 A107 1.89878 -0.00002 -0.00002 0.00142 0.00141 1.90019 A108 1.86817 0.00003 0.00001 -0.00241 -0.00245 1.86572 A109 1.87190 0.00014 0.00004 -0.00227 -0.00220 1.86970 A110 1.92749 -0.00024 0.00000 -0.00101 -0.00100 1.92649 A111 1.94986 0.00016 0.00000 0.00055 0.00055 1.95041 A112 1.94034 -0.00010 -0.00002 0.00216 0.00215 1.94249 A113 1.90475 0.00000 -0.00003 0.00268 0.00264 1.90740 D1 0.11224 0.00010 0.00003 -0.00365 -0.00363 0.10862 D2 2.18564 -0.00036 0.00003 -0.01041 -0.01038 2.17526 D3 -2.01043 0.00016 0.00002 -0.00339 -0.00337 -2.01379 D4 2.22289 -0.00005 0.00006 -0.00985 -0.00980 2.21309 D5 -1.98690 -0.00050 0.00005 -0.01661 -0.01656 -2.00345 D6 0.10022 0.00001 0.00005 -0.00959 -0.00954 0.09068 D7 -1.95249 0.00010 0.00003 -0.00720 -0.00717 -1.95966 D8 0.12091 -0.00035 0.00002 -0.01395 -0.01393 0.10698 D9 2.20803 0.00016 0.00002 -0.00693 -0.00692 2.20111 D10 -0.62607 0.00006 -0.00002 0.00617 0.00616 -0.61991 D11 1.50794 -0.00009 -0.00004 0.00003 0.00000 1.50795 D12 -2.69434 0.00007 -0.00004 0.00702 0.00698 -2.68736 D13 -2.73077 -0.00002 -0.00007 0.01089 0.01083 -2.71994 D14 -0.59676 -0.00016 -0.00008 0.00475 0.00467 -0.59209 D15 1.48414 0.00000 -0.00008 0.01174 0.01165 1.49580 D16 1.45455 0.00027 -0.00002 0.01223 0.01221 1.46676 D17 -2.69463 0.00012 -0.00003 0.00609 0.00606 -2.68857 D18 -0.61373 0.00029 -0.00003 0.01308 0.01304 -0.60069 D19 -2.39687 -0.00008 -0.00005 0.01177 0.01173 -2.38514 D20 0.46470 -0.00027 -0.00003 -0.00052 -0.00055 0.46416 D21 1.80013 0.00001 -0.00005 0.01270 0.01265 1.81278 D22 -1.62148 -0.00018 -0.00002 0.00041 0.00038 -1.62110 D23 -0.28349 0.00007 -0.00004 0.01228 0.01224 -0.27125 D24 2.57809 -0.00012 -0.00002 -0.00001 -0.00003 2.57805 D25 0.87666 -0.00029 0.00001 -0.00758 -0.00757 0.86910 D26 -1.15425 -0.00050 0.00002 -0.01438 -0.01435 -1.16861 D27 3.02390 -0.00041 0.00001 -0.01113 -0.01112 3.01279 D28 -1.23180 0.00007 0.00005 -0.00353 -0.00350 -1.23529 D29 3.02047 -0.00014 0.00006 -0.01033 -0.01028 3.01019 D30 0.91544 -0.00005 0.00005 -0.00708 -0.00704 0.90840 D31 2.96546 -0.00008 0.00001 -0.00458 -0.00459 2.96087 D32 0.93454 -0.00029 0.00002 -0.01139 -0.01138 0.92316 D33 -1.17049 -0.00020 0.00001 -0.00814 -0.00814 -1.17863 D34 -0.68041 -0.00002 0.00006 -0.00532 -0.00527 -0.68569 D35 -2.92870 -0.00024 -0.00003 0.00222 0.00216 -2.92654 D36 1.33131 0.00020 0.00003 0.00017 0.00020 1.33151 D37 1.33469 -0.00003 0.00004 -0.00636 -0.00633 1.32836 D38 -0.91360 -0.00025 -0.00006 0.00117 0.00110 -0.91249 D39 -2.93678 0.00019 0.00001 -0.00087 -0.00085 -2.93763 D40 -2.82126 -0.00013 0.00007 -0.01017 -0.01011 -2.83137 D41 1.21365 -0.00035 -0.00002 -0.00263 -0.00268 1.21096 D42 -0.80954 0.00009 0.00004 -0.00468 -0.00464 -0.81418 D43 0.12127 -0.00081 -0.00003 -0.01883 -0.01885 0.10242 D44 3.12728 -0.00066 -0.00005 -0.01473 -0.01476 3.11252 D45 -2.69361 -0.00070 -0.00006 -0.00605 -0.00614 -2.69975 D46 0.31241 -0.00055 -0.00007 -0.00195 -0.00205 0.31035 D47 -0.82535 0.00013 0.00001 0.00422 0.00423 -0.82112 D48 1.18400 0.00032 0.00004 0.00791 0.00795 1.19195 D49 -2.94097 0.00034 0.00002 0.00860 0.00863 -2.93234 D50 2.04626 -0.00012 0.00003 -0.00708 -0.00706 2.03920 D51 -2.22757 0.00007 0.00006 -0.00339 -0.00334 -2.23091 D52 -0.06935 0.00009 0.00004 -0.00270 -0.00266 -0.07202 D53 1.67021 -0.00019 -0.00005 0.00584 0.00577 1.67599 D54 -0.45243 0.00030 -0.00008 0.01427 0.01419 -0.43823 D55 -2.49466 0.00010 -0.00002 0.00800 0.00799 -2.48667 D56 -1.33776 -0.00035 -0.00004 0.00171 0.00165 -1.33611 D57 2.82279 0.00014 -0.00007 0.01014 0.01007 2.83286 D58 0.78055 -0.00007 -0.00001 0.00388 0.00387 0.78442 D59 3.11221 0.00020 -0.00004 0.03031 0.03028 -3.14070 D60 -1.10033 0.00015 -0.00003 0.02888 0.02886 -1.07148 D61 1.01458 0.00022 -0.00003 0.02969 0.02967 1.04425 D62 1.26695 0.00004 -0.00004 0.02611 0.02607 1.29302 D63 -2.94558 -0.00001 -0.00004 0.02468 0.02464 -2.92095 D64 -0.83067 0.00006 -0.00003 0.02549 0.02545 -0.80522 D65 -0.98716 0.00004 -0.00004 0.02626 0.02622 -0.96094 D66 1.08349 -0.00001 -0.00003 0.02482 0.02479 1.10828 D67 -3.08479 0.00006 -0.00002 0.02563 0.02561 -3.05918 D68 1.13480 0.00006 0.00000 0.00936 0.00936 1.14416 D69 -3.08051 0.00008 0.00001 0.00924 0.00924 -3.07127 D70 -0.96846 0.00010 0.00001 0.00904 0.00904 -0.95942 D71 3.06890 -0.00007 -0.00001 0.00628 0.00628 3.07518 D72 -1.14641 -0.00005 0.00000 0.00616 0.00617 -1.14024 D73 0.96564 -0.00003 0.00001 0.00596 0.00597 0.97161 D74 -1.00799 0.00004 -0.00003 0.01063 0.01060 -0.99739 D75 1.05988 0.00007 -0.00002 0.01051 0.01049 1.07037 D76 -3.11126 0.00008 -0.00001 0.01031 0.01029 -3.10096 D77 -0.26850 -0.00005 0.00000 0.01650 0.01655 -0.25195 D78 -2.64806 -0.00038 -0.00004 0.03173 0.03165 -2.61641 D79 1.70399 0.00005 -0.00003 0.03100 0.03099 1.73499 D80 1.86916 -0.00001 0.00001 0.01253 0.01259 1.88175 D81 -0.51040 -0.00034 -0.00003 0.02776 0.02770 -0.48271 D82 -2.44153 0.00009 -0.00002 0.02704 0.02704 -2.41450 D83 -2.42525 0.00024 0.00000 0.01740 0.01744 -2.40781 D84 1.47837 -0.00009 -0.00005 0.03263 0.03254 1.51091 D85 -0.45276 0.00034 -0.00003 0.03190 0.03188 -0.42088 D86 -0.89951 0.00001 0.00002 -0.00803 -0.00796 -0.90747 D87 -2.96410 0.00097 0.00000 0.00963 0.00966 -2.95445 D88 1.33259 -0.00026 0.00002 -0.01202 -0.01197 1.32062 D89 1.43685 -0.00130 0.00005 -0.03227 -0.03219 1.40466 D90 -0.62774 -0.00034 0.00003 -0.01461 -0.01458 -0.64232 D91 -2.61423 -0.00157 0.00005 -0.03626 -0.03621 -2.65043 D92 -2.92321 -0.00043 0.00006 -0.02050 -0.02039 -2.94360 D93 1.29538 0.00053 0.00004 -0.00284 -0.00277 1.29260 D94 -0.69111 -0.00070 0.00006 -0.02449 -0.02440 -0.71551 D95 3.14148 -0.00026 0.00005 -0.03833 -0.03830 3.10318 D96 0.96216 -0.00077 0.00010 -0.05101 -0.05089 0.91126 D97 -1.11016 0.00005 0.00008 -0.03793 -0.03786 -1.14802 D98 0.75962 -0.00022 0.00000 -0.01883 -0.01886 0.74076 D99 -1.41970 -0.00073 0.00005 -0.03152 -0.03146 -1.45116 D100 2.79117 0.00008 0.00003 -0.01843 -0.01843 2.77275 D101 -1.15811 -0.00063 0.00000 -0.03470 -0.03470 -1.19281 D102 2.94576 -0.00114 0.00005 -0.04738 -0.04730 2.89846 D103 0.87344 -0.00033 0.00003 -0.03430 -0.03427 0.83918 D104 -2.10158 -0.00063 0.00003 -0.02131 -0.02128 -2.12287 D105 1.17514 -0.00017 -0.00038 -0.01749 -0.01787 1.15727 D106 0.13434 -0.00061 0.00013 -0.03224 -0.03213 0.10222 D107 -2.87212 -0.00014 -0.00028 -0.02841 -0.02871 -2.90083 D108 2.14210 -0.00023 0.00007 -0.02318 -0.02310 2.11901 D109 -0.86436 0.00024 -0.00035 -0.01935 -0.01968 -0.88404 D110 2.29690 0.00025 -0.00014 0.03015 0.03000 2.32690 D111 -1.86522 -0.00035 -0.00012 0.01627 0.01613 -1.84909 D112 0.11592 0.00042 -0.00016 0.03118 0.03101 0.14693 D113 -0.97957 -0.00001 0.00027 0.02714 0.02741 -0.95216 D114 1.14150 -0.00062 0.00029 0.01326 0.01354 1.15504 D115 3.12264 0.00015 0.00025 0.02817 0.02842 -3.13213 D116 0.74177 0.00002 -0.00004 0.03542 0.03538 0.77715 D117 2.93540 -0.00032 -0.00004 0.02547 0.02544 2.96084 D118 -1.36575 0.00004 -0.00004 0.03338 0.03339 -1.33236 D119 -1.39527 0.00034 -0.00010 0.05466 0.05454 -1.34073 D120 0.79836 0.00000 -0.00009 0.04471 0.04460 0.84296 D121 2.78040 0.00035 -0.00009 0.05262 0.05255 2.83295 D122 2.78263 0.00047 -0.00005 0.05073 0.05068 2.83331 D123 -1.30692 0.00013 -0.00004 0.04078 0.04074 -1.26618 D124 0.67512 0.00048 -0.00004 0.04869 0.04869 0.72381 D125 -1.14048 0.00005 0.00000 -0.00541 -0.00540 -1.14588 D126 0.95762 -0.00002 -0.00001 -0.00605 -0.00605 0.95157 D127 3.01273 0.00020 0.00000 -0.00290 -0.00288 3.00985 D128 1.07460 0.00007 0.00005 -0.01543 -0.01539 1.05921 D129 -3.11049 0.00001 0.00004 -0.01606 -0.01604 -3.12652 D130 -1.05538 0.00022 0.00004 -0.01291 -0.01287 -1.06825 D131 3.07380 -0.00030 0.00001 -0.01404 -0.01404 3.05976 D132 -1.11129 -0.00036 0.00000 -0.01468 -0.01469 -1.12597 D133 0.94382 -0.00015 0.00001 -0.01153 -0.01152 0.93230 D134 -0.97582 0.00057 -0.00001 0.02858 0.02859 -0.94723 D135 -3.13773 0.00070 0.00001 0.02447 0.02447 -3.11326 D136 1.12882 0.00020 0.00000 0.02225 0.02222 1.15103 D137 1.25936 -0.00043 -0.00008 0.02890 0.02887 1.28823 D138 -0.90255 -0.00030 -0.00007 0.02479 0.02475 -0.87780 D139 -2.91919 -0.00080 -0.00008 0.02257 0.02250 -2.89669 D140 -3.01667 0.00022 -0.00005 0.03158 0.03156 -2.98511 D141 1.10460 0.00035 -0.00003 0.02748 0.02744 1.13204 D142 -0.91204 -0.00015 -0.00004 0.02525 0.02519 -0.88685 D143 -2.40952 0.00007 -0.00007 0.03716 0.03701 -2.37251 D144 1.67181 0.00027 -0.00002 0.02807 0.02810 1.69991 D145 -0.33175 -0.00055 -0.00005 0.02305 0.02301 -0.30874 D146 2.07106 -0.00112 0.00002 -0.04038 -0.04032 2.03074 D147 -2.12346 -0.00103 0.00004 -0.03693 -0.03694 -2.16040 D148 -0.09003 0.00053 0.00005 -0.02435 -0.02429 -0.11432 D149 1.07677 -0.00009 -0.00001 -0.00564 -0.00570 1.07107 D150 -1.05448 -0.00010 -0.00002 -0.00526 -0.00529 -1.05977 D151 -3.11690 0.00007 0.00000 -0.00483 -0.00487 -3.12177 D152 -3.07536 0.00020 0.00000 0.00260 0.00254 -3.07282 D153 1.07657 0.00019 -0.00001 0.00298 0.00296 1.07953 D154 -0.98585 0.00037 0.00001 0.00340 0.00337 -0.98247 D155 -1.01499 -0.00030 -0.00002 -0.00542 -0.00544 -1.02043 D156 3.13695 -0.00031 -0.00004 -0.00504 -0.00503 3.13192 D157 1.07453 -0.00013 -0.00002 -0.00462 -0.00461 1.06992 D158 -0.97203 -0.00027 0.00003 -0.02613 -0.02603 -0.99806 D159 3.14101 -0.00003 0.00001 -0.01616 -0.01610 3.12491 D160 1.12200 0.00008 0.00004 -0.02134 -0.02127 1.10073 D161 1.15213 -0.00022 0.00004 -0.02625 -0.02619 1.12594 D162 -1.01801 0.00002 0.00002 -0.01628 -0.01627 -1.03428 D163 -3.03702 0.00013 0.00006 -0.02146 -0.02143 -3.05846 D164 -3.06612 -0.00033 0.00002 -0.02592 -0.02585 -3.09197 D165 1.04692 -0.00010 0.00000 -0.01595 -0.01593 1.03099 D166 -0.97209 0.00001 0.00004 -0.02113 -0.02109 -0.99318 D167 0.76295 0.00037 0.00002 -0.01330 -0.01332 0.74962 D168 2.86621 0.00011 0.00003 -0.01839 -0.01836 2.84784 D169 -1.35204 0.00026 0.00003 -0.01764 -0.01762 -1.36967 D170 0.59446 -0.00020 -0.00003 0.01721 0.01718 0.61164 D171 2.68936 0.00009 0.00000 0.01535 0.01535 2.70471 D172 -1.52009 0.00004 -0.00001 0.01667 0.01667 -1.50342 D173 -0.90280 0.00014 0.00000 0.00011 0.00014 -0.90267 D174 -2.94706 -0.00014 -0.00006 0.00401 0.00397 -2.94308 D175 1.20359 -0.00019 0.00000 -0.00138 -0.00138 1.20221 D176 -2.95592 0.00042 -0.00004 0.00903 0.00900 -2.94693 D177 1.28301 0.00014 -0.00010 0.01293 0.01283 1.29584 D178 -0.84953 0.00009 -0.00005 0.00754 0.00748 -0.84205 D179 1.20773 0.00039 -0.00001 0.00689 0.00688 1.21460 D180 -0.83653 0.00011 -0.00007 0.01078 0.01071 -0.82581 D181 -2.96907 0.00007 -0.00002 0.00539 0.00537 -2.96370 Item Value Threshold Converged? Maximum Force 0.003999 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.309904 0.001800 NO RMS Displacement 0.046635 0.001200 NO Predicted change in Energy=-6.481465D-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 -2.672789 -1.068048 -1.807565 2 6 0 -1.771804 -1.805484 -0.770741 3 6 0 -3.323531 0.071318 -0.984816 4 6 0 -2.110480 -1.132116 0.553591 5 6 0 -1.249754 -0.748070 1.507013 6 6 0 -3.532897 -0.596655 0.422109 7 6 0 -4.587926 -1.729661 0.340695 8 6 0 -4.009474 0.368391 1.513508 9 6 0 0.246578 -0.795299 1.404273 10 6 0 0.931463 0.558934 0.961562 11 6 0 -2.410000 1.347527 -0.943148 12 6 0 -0.893812 1.110015 -0.800853 13 6 0 -0.026744 1.667833 0.346906 14 6 0 2.257338 0.256260 0.172209 15 6 0 2.934194 1.547024 -0.328300 16 6 0 1.985456 2.413343 -1.155028 17 6 0 0.802187 2.836871 -0.293966 18 6 0 -0.831024 2.333666 1.485667 19 8 0 -0.308351 0.561134 -1.727476 20 16 0 2.052308 -0.950166 -1.256620 21 16 0 3.463600 -0.547862 1.394394 22 6 0 3.548865 -1.950874 -0.909969 23 6 0 3.618230 -2.186309 0.590806 24 1 0 -2.087878 -0.683001 -2.642774 25 1 0 -3.445079 -1.727836 -2.211331 26 1 0 -2.010520 -2.875127 -0.718904 27 1 0 -0.714402 -1.723218 -1.022596 28 1 0 -4.286783 0.388749 -1.402695 29 1 0 -1.654068 -0.253218 2.386790 30 1 0 -4.719447 -2.180806 1.330279 31 1 0 -5.556275 -1.324345 0.024759 32 1 0 -4.317940 -2.529587 -0.350739 33 1 0 -5.014482 0.733519 1.273652 34 1 0 -4.066670 -0.142777 2.481234 35 1 0 -3.363313 1.236250 1.636941 36 1 0 0.538322 -1.560533 0.682861 37 1 0 0.692200 -1.080624 2.361985 38 1 0 1.303765 1.048992 1.869756 39 1 0 -2.780995 2.043219 -0.190465 40 1 0 -2.511636 1.835321 -1.919618 41 1 0 3.832611 1.280105 -0.893421 42 1 0 3.270164 2.121762 0.547500 43 1 0 1.646299 1.863699 -2.037819 44 1 0 2.515731 3.307507 -1.504930 45 1 0 0.113722 3.475525 -0.862452 46 1 0 1.180051 3.455554 0.530374 47 1 0 -1.522351 1.657250 1.977938 48 1 0 -0.139835 2.712537 2.245145 49 1 0 -1.400097 3.190755 1.109461 50 1 0 3.436705 -2.890414 -1.461862 51 1 0 4.447523 -1.436742 -1.265127 52 1 0 4.584860 -2.603115 0.891843 53 1 0 2.817622 -2.852015 0.925927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4195516 0.1792102 0.1633297 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 2577.6543497854 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 = 2577.5719269819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005465 -0.001932 -0.000963 Ang= 0.67 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1664 376. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2900 1276. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88500012 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000587480 0.000160987 -0.000315486 2 6 -0.000019130 -0.000035122 0.000749855 3 6 -0.000464304 -0.000725431 -0.000757488 4 6 -0.000186347 0.000289375 0.000349623 5 6 0.000277977 -0.000102151 0.000420328 6 6 0.000228759 0.000046732 0.000100862 7 6 -0.000242704 -0.000393443 -0.000169370 8 6 0.000390040 0.000261036 0.000270340 9 6 0.000382344 -0.001078276 0.000486250 10 6 -0.000148359 0.001166074 -0.001633336 11 6 0.000191591 0.000223533 0.000768665 12 6 0.000888612 -0.000759410 -0.000188660 13 6 0.000766379 -0.000023563 0.000279477 14 6 -0.000489366 0.000062436 0.000391786 15 6 -0.000229961 0.000123971 0.001208243 16 6 -0.000730020 0.000158559 0.000082588 17 6 0.001081619 0.000094792 -0.000278720 18 6 -0.001708500 -0.000126306 -0.000216551 19 8 -0.000279239 0.000660645 -0.001015796 20 16 -0.002107092 -0.000578483 -0.000308324 21 16 -0.000720772 0.000123067 -0.000184442 22 6 -0.000159369 0.000532001 -0.000300951 23 6 0.000069391 -0.000593296 0.000536171 24 1 0.000649243 0.000326616 -0.000093252 25 1 -0.000107146 -0.000059702 0.000025988 26 1 0.000059737 -0.000162074 -0.000248313 27 1 0.001184421 0.000307427 0.000018941 28 1 -0.000085044 0.000149149 0.000148189 29 1 -0.000243231 0.000537566 0.000227332 30 1 -0.000331020 0.000199657 -0.000309521 31 1 -0.000124022 0.000131961 0.000259942 32 1 -0.000106444 0.000002660 -0.000018826 33 1 -0.000255431 -0.000029883 0.000287298 34 1 -0.000237760 -0.000076200 -0.000374136 35 1 0.000723647 0.000245800 -0.000127542 36 1 0.000745256 -0.000850166 0.000177638 37 1 0.000370978 0.000262098 -0.000143827 38 1 0.000522406 0.000275626 -0.000214575 39 1 -0.000586300 0.000483887 -0.000698071 40 1 0.000403487 -0.000225477 0.000054289 41 1 0.000486677 -0.000157899 -0.000158307 42 1 0.000018546 0.000220070 -0.000148644 43 1 -0.000286618 -0.000846431 0.000207475 44 1 0.000098082 0.000348570 0.000214624 45 1 -0.000078310 -0.000295122 0.000364622 46 1 0.000200187 0.000183745 0.000072123 47 1 -0.000548004 -0.000508126 -0.000028962 48 1 0.000082493 -0.000009740 -0.000096600 49 1 -0.000149894 0.000142808 0.000488340 50 1 -0.000174625 -0.000410691 -0.000029907 51 1 0.000384057 0.000277373 0.000109895 52 1 0.000495609 0.000153134 -0.000209396 53 1 -0.000490004 -0.000104361 -0.000031885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107092 RMS 0.000483744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907895 RMS 0.000507356 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 4 3 5 6 DE= -1.38D-04 DEPred=-6.48D-04 R= 2.13D-01 Trust test= 2.13D-01 RLast= 2.87D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00229 0.00231 0.00244 0.00307 0.00329 Eigenvalues --- 0.00380 0.00465 0.00485 0.00612 0.00691 Eigenvalues --- 0.00919 0.01133 0.01223 0.01402 0.01735 Eigenvalues --- 0.01837 0.02243 0.02620 0.02849 0.03080 Eigenvalues --- 0.03468 0.03692 0.03925 0.04024 0.04067 Eigenvalues --- 0.04163 0.04296 0.04326 0.04498 0.04645 Eigenvalues --- 0.04705 0.04780 0.04883 0.04945 0.04974 Eigenvalues --- 0.05123 0.05175 0.05187 0.05211 0.05417 Eigenvalues --- 0.05493 0.05572 0.05610 0.05612 0.05632 Eigenvalues --- 0.05688 0.05798 0.05800 0.06143 0.06198 Eigenvalues --- 0.06403 0.06828 0.06926 0.07501 0.07650 Eigenvalues --- 0.07797 0.07924 0.08163 0.08199 0.08729 Eigenvalues --- 0.08768 0.09246 0.09281 0.09505 0.09645 Eigenvalues --- 0.09843 0.09959 0.10306 0.10420 0.10894 Eigenvalues --- 0.10932 0.11057 0.11256 0.11943 0.12305 Eigenvalues --- 0.12865 0.13703 0.15234 0.15364 0.15805 Eigenvalues --- 0.15962 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16059 0.16133 0.16883 Eigenvalues --- 0.18626 0.19032 0.19541 0.20282 0.21109 Eigenvalues --- 0.21519 0.22673 0.23257 0.23889 0.24359 Eigenvalues --- 0.24749 0.24802 0.25624 0.25697 0.26084 Eigenvalues --- 0.26243 0.26634 0.26869 0.27243 0.27402 Eigenvalues --- 0.27648 0.27793 0.27987 0.28108 0.28456 Eigenvalues --- 0.28487 0.28592 0.29351 0.29885 0.30432 Eigenvalues --- 0.31085 0.31559 0.31721 0.31835 0.31857 Eigenvalues --- 0.31890 0.31920 0.31958 0.31974 0.32006 Eigenvalues --- 0.32027 0.32073 0.32108 0.32156 0.32166 Eigenvalues --- 0.32189 0.32204 0.32220 0.32223 0.32236 Eigenvalues --- 0.32243 0.32394 0.32543 0.32637 0.32653 Eigenvalues --- 0.32732 0.32921 0.33087 0.33460 0.33681 Eigenvalues --- 0.34348 0.54523 0.99258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.19347909D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54429 0.45571 Iteration 1 RMS(Cart)= 0.02801660 RMS(Int)= 0.00023123 Iteration 2 RMS(Cart)= 0.00044429 RMS(Int)= 0.00002483 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94615 0.00022 -0.00049 0.00384 0.00336 2.94951 R2 2.92666 -0.00020 0.00033 -0.00096 -0.00063 2.92603 R3 2.05968 -0.00050 -0.00155 0.00069 -0.00086 2.05882 R4 2.06558 -0.00012 -0.00194 0.00197 0.00003 2.06562 R5 2.87957 -0.00051 0.00185 -0.00410 -0.00224 2.87733 R6 2.07337 -0.00022 -0.00175 0.00132 -0.00042 2.07295 R7 2.05997 -0.00112 -0.00305 0.00178 -0.00127 2.05870 R8 2.96961 0.00040 0.00176 -0.00170 0.00006 2.96967 R9 2.96692 0.00073 0.00099 -0.00290 -0.00192 2.96500 R10 2.07288 -0.00015 -0.00293 0.00359 0.00066 2.07354 R11 2.53347 0.00051 -0.00071 0.00080 0.00009 2.53356 R12 2.88286 0.00032 0.00098 -0.00102 -0.00007 2.88278 R13 2.83572 0.00043 0.00214 -0.00209 0.00004 2.83576 R14 2.05482 -0.00057 -0.00195 0.00125 -0.00070 2.05411 R15 2.92964 -0.00061 -0.00183 0.00055 -0.00128 2.92836 R16 2.89664 -0.00012 0.00007 -0.00150 -0.00143 2.89522 R17 2.07018 -0.00049 -0.00187 0.00075 -0.00112 2.06906 R18 2.07164 -0.00029 -0.00193 0.00160 -0.00033 2.07131 R19 2.06219 0.00005 -0.00168 0.00186 0.00017 2.06236 R20 2.07086 -0.00038 -0.00179 0.00101 -0.00078 2.07008 R21 2.07100 -0.00043 -0.00204 0.00120 -0.00084 2.07017 R22 2.05793 -0.00065 -0.00251 0.00232 -0.00018 2.05775 R23 2.98732 0.00178 0.00148 -0.00257 -0.00107 2.98625 R24 2.06243 -0.00104 -0.00282 0.00181 -0.00101 2.06142 R25 2.06768 -0.00018 -0.00230 0.00215 -0.00015 2.06753 R26 3.00319 0.00041 0.00132 -0.00132 0.00001 3.00320 R27 2.97152 0.00291 0.00543 -0.00314 0.00231 2.97383 R28 2.07318 -0.00034 -0.00260 0.00280 0.00020 2.07338 R29 2.91256 0.00074 0.00085 0.00034 0.00120 2.91376 R30 2.05985 -0.00062 -0.00209 0.00147 -0.00062 2.05923 R31 2.07161 -0.00028 -0.00170 0.00125 -0.00045 2.07117 R32 2.91552 0.00162 0.00717 -0.00479 0.00237 2.91789 R33 2.31649 0.00064 0.00086 -0.00040 0.00047 2.31695 R34 2.96663 -0.00041 0.00047 -0.00048 -0.00003 2.96659 R35 2.91960 -0.00123 -0.00250 0.00094 -0.00156 2.91804 R36 2.91209 -0.00070 -0.00264 0.00113 -0.00148 2.91061 R37 3.55502 -0.00024 0.00139 -0.00302 -0.00166 3.55337 R38 3.58322 -0.00002 -0.00039 -0.00110 -0.00152 3.58170 R39 2.88707 -0.00004 -0.00119 0.00072 -0.00046 2.88661 R40 2.06816 -0.00054 -0.00213 0.00106 -0.00108 2.06708 R41 2.07889 -0.00025 -0.00194 0.00162 -0.00032 2.07858 R42 2.87892 0.00049 -0.00048 0.00202 0.00153 2.88045 R43 2.06703 -0.00087 -0.00245 0.00113 -0.00131 2.06572 R44 2.07281 -0.00034 -0.00220 0.00180 -0.00040 2.07241 R45 2.07443 -0.00035 -0.00228 0.00158 -0.00070 2.07373 R46 2.07447 -0.00016 -0.00191 0.00148 -0.00043 2.07405 R47 2.05085 -0.00064 -0.00269 0.00307 0.00037 2.05123 R48 2.06845 -0.00007 -0.00177 0.00181 0.00004 2.06849 R49 2.07007 -0.00052 -0.00226 0.00121 -0.00104 2.06903 R50 3.46458 -0.00005 -0.00139 0.00211 0.00074 3.46532 R51 3.46092 -0.00024 -0.00054 -0.00185 -0.00238 3.45854 R52 2.87373 0.00043 0.00083 0.00043 0.00130 2.87503 R53 2.07001 -0.00043 -0.00241 0.00150 -0.00091 2.06909 R54 2.06841 -0.00044 -0.00199 0.00126 -0.00073 2.06768 R55 2.06899 -0.00043 -0.00231 0.00167 -0.00065 2.06834 R56 2.06702 -0.00050 -0.00193 0.00103 -0.00090 2.06612 A1 1.81060 0.00006 -0.00027 0.00115 0.00087 1.81146 A2 1.94613 0.00002 0.00102 0.00224 0.00327 1.94940 A3 1.94815 0.00007 -0.00207 0.00252 0.00046 1.94861 A4 1.95269 0.00004 0.00205 -0.00187 0.00019 1.95288 A5 1.92137 -0.00003 -0.00038 -0.00065 -0.00102 1.92034 A6 1.88530 -0.00014 -0.00036 -0.00319 -0.00356 1.88174 A7 1.81370 0.00019 0.00072 -0.00158 -0.00088 1.81282 A8 1.94638 0.00001 -0.00113 0.00060 -0.00053 1.94585 A9 1.95113 -0.00002 -0.00056 0.00381 0.00326 1.95439 A10 1.91919 -0.00016 0.00272 -0.00487 -0.00214 1.91705 A11 1.96388 0.00003 -0.00002 0.00052 0.00050 1.96438 A12 1.87081 -0.00005 -0.00160 0.00131 -0.00029 1.87052 A13 1.79147 -0.00060 -0.00165 -0.00343 -0.00507 1.78640 A14 1.94724 0.00084 0.00127 0.00031 0.00157 1.94882 A15 1.96004 -0.00038 -0.00100 -0.00028 -0.00128 1.95876 A16 1.98153 0.00001 0.00265 0.00101 0.00365 1.98518 A17 1.92525 0.00012 0.00154 -0.00127 0.00025 1.92550 A18 1.86067 -0.00001 -0.00264 0.00339 0.00077 1.86145 A19 2.21675 0.00081 0.00111 0.00173 0.00290 2.21965 A20 1.86234 -0.00053 -0.00209 -0.00272 -0.00481 1.85753 A21 2.16442 -0.00025 0.00242 -0.00035 0.00204 2.16646 A22 2.19258 0.00083 -0.00159 0.00372 0.00216 2.19474 A23 2.05674 -0.00033 0.00035 -0.00082 -0.00048 2.05625 A24 2.02694 -0.00052 0.00103 -0.00253 -0.00152 2.02542 A25 1.67311 0.00012 -0.00022 0.00119 0.00095 1.67406 A26 1.93297 -0.00017 -0.00073 -0.00245 -0.00317 1.92980 A27 1.99465 0.00002 0.00145 0.00005 0.00150 1.99615 A28 1.96334 -0.00015 -0.00249 0.00035 -0.00212 1.96122 A29 2.03701 0.00016 0.00098 0.00181 0.00278 2.03980 A30 1.86077 -0.00001 0.00077 -0.00097 -0.00022 1.86055 A31 1.91265 0.00011 -0.00067 0.00051 -0.00016 1.91249 A32 1.92416 0.00021 0.00118 0.00059 0.00177 1.92593 A33 1.98300 -0.00023 -0.00201 0.00246 0.00045 1.98344 A34 1.88236 -0.00005 0.00028 0.00001 0.00029 1.88264 A35 1.87568 0.00000 0.00120 -0.00244 -0.00124 1.87444 A36 1.88279 -0.00004 0.00013 -0.00132 -0.00119 1.88160 A37 1.91672 -0.00015 -0.00012 -0.00133 -0.00145 1.91527 A38 1.92975 0.00012 0.00100 -0.00012 0.00088 1.93063 A39 1.98008 0.00056 -0.00096 0.00352 0.00256 1.98264 A40 1.87635 -0.00004 -0.00040 0.00042 0.00002 1.87637 A41 1.87910 -0.00026 0.00046 -0.00212 -0.00166 1.87744 A42 1.87820 -0.00026 0.00002 -0.00054 -0.00052 1.87768 A43 2.00890 0.00071 0.00227 -0.00098 0.00132 2.01022 A44 1.91121 -0.00033 -0.00121 0.00226 0.00104 1.91225 A45 1.93306 -0.00058 0.00049 -0.00496 -0.00447 1.92859 A46 1.87520 0.00014 0.00243 0.00068 0.00310 1.87830 A47 1.86719 0.00008 -0.00231 0.00363 0.00131 1.86849 A48 1.86174 -0.00005 -0.00195 -0.00046 -0.00241 1.85933 A49 2.03179 -0.00063 0.00235 0.00253 0.00479 2.03658 A50 1.91877 0.00199 0.00644 0.00070 0.00698 1.92575 A51 1.87324 -0.00068 -0.00305 -0.00882 -0.01185 1.86139 A52 2.03594 -0.00036 -0.00174 0.01014 0.00835 2.04429 A53 1.78555 0.00017 -0.00466 -0.00334 -0.00798 1.77757 A54 1.78790 -0.00081 -0.00151 -0.00499 -0.00643 1.78147 A55 2.03709 0.00065 0.00432 0.00082 0.00509 2.04218 A56 1.91674 -0.00024 0.00164 -0.00005 0.00157 1.91830 A57 1.85887 -0.00003 -0.00046 -0.00406 -0.00450 1.85437 A58 1.94918 -0.00014 -0.00135 0.00458 0.00326 1.95244 A59 1.81523 -0.00004 -0.00368 0.00265 -0.00103 1.81421 A60 1.87499 -0.00026 -0.00125 -0.00496 -0.00621 1.86878 A61 2.17223 -0.00008 0.00079 -0.00129 -0.00048 2.17175 A62 2.05901 -0.00097 -0.00290 0.00102 -0.00192 2.05709 A63 2.04410 0.00107 0.00227 -0.00118 0.00105 2.04515 A64 1.95444 0.00018 0.00504 0.00149 0.00654 1.96098 A65 1.93813 -0.00025 0.00117 -0.00034 0.00081 1.93894 A66 1.90659 0.00020 -0.00288 -0.00100 -0.00387 1.90272 A67 1.83619 0.00116 0.00314 0.00211 0.00527 1.84146 A68 1.99499 -0.00013 0.00022 -0.00157 -0.00136 1.99363 A69 1.82848 -0.00124 -0.00731 -0.00072 -0.00803 1.82045 A70 1.95214 -0.00026 -0.00218 -0.00009 -0.00226 1.94988 A71 1.99633 0.00179 0.00441 -0.00130 0.00314 1.99948 A72 1.86970 -0.00010 0.00224 -0.00032 0.00195 1.87165 A73 1.91595 -0.00118 -0.00547 0.00171 -0.00376 1.91218 A74 1.85995 -0.00031 -0.00029 -0.00122 -0.00151 1.85844 A75 1.86181 -0.00003 0.00139 0.00119 0.00254 1.86435 A76 1.95839 0.00035 -0.00294 0.00001 -0.00289 1.95549 A77 1.90074 -0.00016 -0.00190 0.00283 0.00090 1.90165 A78 1.88933 -0.00004 -0.00061 0.00368 0.00306 1.89239 A79 1.94836 -0.00009 0.00117 -0.00224 -0.00107 1.94729 A80 1.90096 -0.00015 0.00412 -0.00423 -0.00010 1.90087 A81 1.86272 0.00008 0.00026 0.00011 0.00039 1.86311 A82 1.91147 -0.00047 0.00174 -0.00209 -0.00030 1.91117 A83 1.92233 0.00022 -0.00064 0.00117 0.00050 1.92283 A84 1.91204 -0.00004 -0.00028 0.00003 -0.00025 1.91179 A85 1.93374 0.00027 -0.00043 0.00211 0.00168 1.93541 A86 1.90621 0.00022 -0.00104 0.00192 0.00085 1.90706 A87 1.87766 -0.00020 0.00061 -0.00314 -0.00252 1.87514 A88 2.01953 0.00103 0.00564 0.00112 0.00675 2.02629 A89 1.88967 -0.00025 -0.00014 0.00227 0.00213 1.89180 A90 1.87013 -0.00051 -0.00379 -0.00045 -0.00424 1.86589 A91 1.93495 0.00009 0.00030 0.00137 0.00165 1.93660 A92 1.88994 -0.00055 -0.00132 -0.00389 -0.00521 1.88473 A93 1.85133 0.00010 -0.00145 -0.00067 -0.00212 1.84922 A94 1.97941 0.00041 0.00091 0.00113 0.00203 1.98144 A95 1.90908 0.00005 -0.00268 0.00439 0.00171 1.91079 A96 1.93317 -0.00015 -0.00147 0.00106 -0.00041 1.93277 A97 1.87891 -0.00025 0.00125 -0.00356 -0.00231 1.87660 A98 1.88863 -0.00003 0.00122 -0.00152 -0.00029 1.88834 A99 1.87079 -0.00006 0.00087 -0.00185 -0.00097 1.86982 A100 1.68853 0.00015 -0.00329 0.00671 0.00323 1.69176 A101 1.72166 0.00014 -0.00058 -0.00240 -0.00316 1.71849 A102 1.88424 0.00011 0.00035 0.00135 0.00165 1.88589 A103 1.86431 -0.00003 0.00295 -0.00261 0.00036 1.86467 A104 1.93099 0.00005 -0.00238 0.00366 0.00129 1.93228 A105 1.94884 0.00022 0.00039 -0.00084 -0.00043 1.94841 A106 1.93424 -0.00023 -0.00060 -0.00017 -0.00076 1.93348 A107 1.90019 -0.00010 -0.00064 -0.00136 -0.00201 1.89818 A108 1.86572 -0.00028 0.00112 -0.00220 -0.00111 1.86461 A109 1.86970 0.00016 0.00100 0.00150 0.00251 1.87221 A110 1.92649 0.00010 0.00045 -0.00016 0.00030 1.92680 A111 1.95041 -0.00002 -0.00025 0.00210 0.00188 1.95228 A112 1.94249 0.00022 -0.00098 -0.00043 -0.00142 1.94108 A113 1.90740 -0.00018 -0.00120 -0.00076 -0.00197 1.90543 D1 0.10862 0.00007 0.00165 -0.00586 -0.00421 0.10441 D2 2.17526 0.00000 0.00473 -0.01224 -0.00752 2.16774 D3 -2.01379 -0.00008 0.00153 -0.00755 -0.00602 -2.01981 D4 2.21309 0.00016 0.00446 -0.00623 -0.00177 2.21132 D5 -2.00345 0.00009 0.00754 -0.01262 -0.00507 -2.00853 D6 0.09068 0.00002 0.00435 -0.00792 -0.00358 0.08711 D7 -1.95966 0.00004 0.00327 -0.00700 -0.00373 -1.96340 D8 0.10698 -0.00003 0.00635 -0.01339 -0.00704 0.09994 D9 2.20111 -0.00011 0.00315 -0.00869 -0.00554 2.19557 D10 -0.61991 -0.00031 -0.00281 0.00252 -0.00028 -0.62019 D11 1.50795 -0.00022 0.00000 0.00181 0.00180 1.50974 D12 -2.68736 0.00008 -0.00318 0.00618 0.00300 -2.68435 D13 -2.71994 -0.00039 -0.00493 0.00011 -0.00481 -2.72476 D14 -0.59209 -0.00031 -0.00213 -0.00060 -0.00274 -0.59483 D15 1.49580 0.00000 -0.00531 0.00377 -0.00153 1.49426 D16 1.46676 -0.00021 -0.00557 0.00581 0.00024 1.46700 D17 -2.68857 -0.00013 -0.00276 0.00509 0.00232 -2.68625 D18 -0.60069 0.00018 -0.00594 0.00946 0.00352 -0.59717 D19 -2.38514 0.00025 -0.00534 0.01284 0.00749 -2.37765 D20 0.46416 0.00030 0.00025 0.00781 0.00804 0.47220 D21 1.81278 0.00021 -0.00577 0.01540 0.00964 1.82242 D22 -1.62110 0.00026 -0.00017 0.01037 0.01019 -1.61091 D23 -0.27125 0.00037 -0.00558 0.01672 0.01115 -0.26010 D24 2.57805 0.00042 0.00002 0.01169 0.01170 2.58975 D25 0.86910 0.00062 0.00345 0.00306 0.00652 0.87561 D26 -1.16861 0.00077 0.00654 0.00286 0.00939 -1.15922 D27 3.01279 0.00089 0.00507 0.00592 0.01098 3.02377 D28 -1.23529 -0.00003 0.00159 0.00435 0.00597 -1.22932 D29 3.01019 0.00013 0.00469 0.00414 0.00885 3.01904 D30 0.90840 0.00025 0.00321 0.00721 0.01044 0.91883 D31 2.96087 -0.00010 0.00209 0.00023 0.00234 2.96321 D32 0.92316 0.00005 0.00519 0.00002 0.00521 0.92838 D33 -1.17863 0.00017 0.00371 0.00309 0.00680 -1.17182 D34 -0.68569 -0.00001 0.00240 0.00848 0.01091 -0.67478 D35 -2.92654 -0.00014 -0.00098 0.00135 0.00039 -2.92615 D36 1.33151 0.00030 -0.00009 0.00943 0.00935 1.34086 D37 1.32836 -0.00019 0.00288 0.00499 0.00789 1.33625 D38 -0.91249 -0.00033 -0.00050 -0.00214 -0.00263 -0.91512 D39 -2.93763 0.00011 0.00039 0.00594 0.00633 -2.93130 D40 -2.83137 -0.00004 0.00461 0.00638 0.01101 -2.82036 D41 1.21096 -0.00017 0.00122 -0.00075 0.00050 1.21146 D42 -0.81418 0.00026 0.00211 0.00734 0.00945 -0.80473 D43 0.10242 0.00070 0.00859 -0.01051 -0.00193 0.10049 D44 3.11252 0.00046 0.00673 -0.00726 -0.00054 3.11198 D45 -2.69975 0.00064 0.00280 -0.00440 -0.00158 -2.70133 D46 0.31035 0.00040 0.00094 -0.00115 -0.00020 0.31016 D47 -0.82112 -0.00063 -0.00193 -0.00823 -0.01017 -0.83128 D48 1.19195 -0.00080 -0.00362 -0.01028 -0.01390 1.17805 D49 -2.93234 -0.00081 -0.00393 -0.00982 -0.01376 -2.94610 D50 2.03920 -0.00035 0.00322 -0.01262 -0.00940 2.02980 D51 -2.23091 -0.00052 0.00152 -0.01466 -0.01314 -2.24405 D52 -0.07202 -0.00053 0.00121 -0.01421 -0.01299 -0.08501 D53 1.67599 -0.00003 -0.00263 0.00591 0.00328 1.67927 D54 -0.43823 -0.00047 -0.00647 0.00398 -0.00249 -0.44073 D55 -2.48667 0.00013 -0.00364 0.00612 0.00248 -2.48419 D56 -1.33611 0.00019 -0.00075 0.00260 0.00185 -1.33425 D57 2.83286 -0.00024 -0.00459 0.00067 -0.00392 2.82894 D58 0.78442 0.00036 -0.00176 0.00281 0.00105 0.78547 D59 -3.14070 -0.00006 -0.01380 0.02000 0.00619 -3.13451 D60 -1.07148 0.00008 -0.01315 0.02068 0.00752 -1.06396 D61 1.04425 0.00001 -0.01352 0.02111 0.00759 1.05183 D62 1.29302 -0.00004 -0.01188 0.01971 0.00784 1.30086 D63 -2.92095 0.00010 -0.01123 0.02039 0.00917 -2.91178 D64 -0.80522 0.00003 -0.01160 0.02083 0.00924 -0.79599 D65 -0.96094 -0.00014 -0.01195 0.01786 0.00592 -0.95502 D66 1.10828 0.00000 -0.01130 0.01854 0.00724 1.11553 D67 -3.05918 -0.00007 -0.01167 0.01898 0.00731 -3.05187 D68 1.14416 -0.00013 -0.00426 0.01127 0.00701 1.15117 D69 -3.07127 -0.00020 -0.00421 0.01088 0.00668 -3.06459 D70 -0.95942 -0.00006 -0.00412 0.01256 0.00845 -0.95097 D71 3.07518 0.00015 -0.00286 0.01407 0.01119 3.08638 D72 -1.14024 0.00009 -0.00281 0.01368 0.01086 -1.12938 D73 0.97161 0.00022 -0.00272 0.01536 0.01263 0.98424 D74 -0.99739 0.00007 -0.00483 0.01507 0.01024 -0.98715 D75 1.07037 0.00000 -0.00478 0.01468 0.00990 1.08027 D76 -3.10096 0.00014 -0.00469 0.01636 0.01167 -3.08929 D77 -0.25195 0.00038 -0.00754 0.00028 -0.00727 -0.25922 D78 -2.61641 -0.00058 -0.01442 -0.01841 -0.03282 -2.64923 D79 1.73499 -0.00023 -0.01412 -0.00848 -0.02260 1.71239 D80 1.88175 0.00054 -0.00574 0.00306 -0.00270 1.87906 D81 -0.48271 -0.00042 -0.01262 -0.01564 -0.02825 -0.51095 D82 -2.41450 -0.00007 -0.01232 -0.00571 -0.01803 -2.43252 D83 -2.40781 0.00059 -0.00795 0.00460 -0.00337 -2.41118 D84 1.51091 -0.00037 -0.01483 -0.01410 -0.02891 1.48200 D85 -0.42088 -0.00002 -0.01453 -0.00417 -0.01869 -0.43958 D86 -0.90747 -0.00008 0.00363 0.00842 0.01204 -0.89543 D87 -2.95445 -0.00149 -0.00440 0.00504 0.00063 -2.95382 D88 1.32062 0.00004 0.00545 0.00670 0.01215 1.33277 D89 1.40466 0.00197 0.01467 0.02390 0.03860 1.44326 D90 -0.64232 0.00056 0.00664 0.02052 0.02719 -0.61513 D91 -2.65043 0.00209 0.01650 0.02218 0.03871 -2.61173 D92 -2.94360 0.00095 0.00929 0.02016 0.02944 -2.91417 D93 1.29260 -0.00046 0.00126 0.01678 0.01803 1.31063 D94 -0.71551 0.00107 0.01112 0.01844 0.02955 -0.68596 D95 3.10318 0.00082 0.01745 -0.00422 0.01326 3.11644 D96 0.91126 0.00119 0.02319 -0.00543 0.01775 0.92901 D97 -1.14802 0.00025 0.01725 -0.00594 0.01138 -1.13664 D98 0.74076 -0.00001 0.00859 -0.01921 -0.01066 0.73010 D99 -1.45116 0.00036 0.01433 -0.02042 -0.00617 -1.45733 D100 2.77275 -0.00059 0.00840 -0.02092 -0.01254 2.76021 D101 -1.19281 0.00045 0.01581 -0.01643 -0.00062 -1.19343 D102 2.89846 0.00082 0.02155 -0.01764 0.00387 2.90233 D103 0.83918 -0.00013 0.01562 -0.01814 -0.00249 0.83668 D104 -2.12287 0.00050 0.00970 -0.01048 -0.00076 -2.12363 D105 1.15727 0.00030 0.00814 0.00234 0.01049 1.16776 D106 0.10222 0.00060 0.01464 -0.00552 0.00916 0.11138 D107 -2.90083 0.00040 0.01308 0.00731 0.02041 -2.88042 D108 2.11901 0.00022 0.01053 -0.00772 0.00282 2.12183 D109 -0.88404 0.00001 0.00897 0.00511 0.01407 -0.86997 D110 2.32690 -0.00030 -0.01367 -0.00828 -0.02193 2.30498 D111 -1.84909 0.00022 -0.00735 -0.00654 -0.01388 -1.86296 D112 0.14693 -0.00063 -0.01413 -0.00689 -0.02100 0.12593 D113 -0.95216 -0.00025 -0.01249 -0.02085 -0.03332 -0.98548 D114 1.15504 0.00028 -0.00617 -0.01910 -0.02527 1.12977 D115 -3.13213 -0.00057 -0.01295 -0.01945 -0.03239 3.11866 D116 0.77715 -0.00018 -0.01612 -0.01052 -0.02663 0.75051 D117 2.96084 0.00050 -0.01159 -0.00600 -0.01758 2.94326 D118 -1.33236 0.00024 -0.01522 -0.00590 -0.02112 -1.35348 D119 -1.34073 -0.00097 -0.02485 -0.01342 -0.03828 -1.37901 D120 0.84296 -0.00030 -0.02033 -0.00890 -0.02922 0.81374 D121 2.83295 -0.00056 -0.02395 -0.00881 -0.03276 2.80019 D122 2.83331 -0.00078 -0.02310 -0.01229 -0.03538 2.79794 D123 -1.26618 -0.00010 -0.01857 -0.00777 -0.02632 -1.29250 D124 0.72381 -0.00037 -0.02219 -0.00768 -0.02986 0.69394 D125 -1.14588 -0.00030 0.00246 -0.00133 0.00110 -1.14478 D126 0.95157 -0.00032 0.00276 -0.00203 0.00071 0.95228 D127 3.00985 -0.00044 0.00131 -0.00096 0.00033 3.01018 D128 1.05921 0.00001 0.00701 -0.00136 0.00565 1.06486 D129 -3.12652 -0.00001 0.00731 -0.00205 0.00526 -3.12127 D130 -1.06825 -0.00013 0.00586 -0.00098 0.00488 -1.06337 D131 3.05976 0.00057 0.00640 -0.00004 0.00638 3.06614 D132 -1.12597 0.00055 0.00669 -0.00074 0.00598 -1.11999 D133 0.93230 0.00043 0.00525 0.00034 0.00560 0.93791 D134 -0.94723 -0.00055 -0.01303 0.00697 -0.00607 -0.95330 D135 -3.11326 -0.00055 -0.01115 0.00778 -0.00336 -3.11663 D136 1.15103 -0.00055 -0.01012 0.00416 -0.00596 1.14508 D137 1.28823 0.00069 -0.01316 0.00654 -0.00661 1.28162 D138 -0.87780 0.00068 -0.01128 0.00734 -0.00390 -0.88170 D139 -2.89669 0.00069 -0.01025 0.00373 -0.00650 -2.90318 D140 -2.98511 -0.00010 -0.01438 0.00814 -0.00631 -2.99142 D141 1.13204 -0.00011 -0.01251 0.00894 -0.00360 1.12844 D142 -0.88685 -0.00010 -0.01148 0.00533 -0.00619 -0.89304 D143 -2.37251 -0.00011 -0.01686 0.04131 0.02450 -2.34801 D144 1.69991 -0.00018 -0.01280 0.04103 0.02822 1.72812 D145 -0.30874 0.00079 -0.01048 0.04096 0.03050 -0.27824 D146 2.03074 0.00116 0.01838 -0.04346 -0.02510 2.00564 D147 -2.16040 0.00064 0.01683 -0.04438 -0.02751 -2.18791 D148 -0.11432 -0.00088 0.01107 -0.04241 -0.03135 -0.14567 D149 1.07107 0.00013 0.00260 0.00606 0.00869 1.07975 D150 -1.05977 -0.00004 0.00241 0.00404 0.00646 -1.05331 D151 -3.12177 0.00009 0.00222 0.00715 0.00940 -3.11238 D152 -3.07282 0.00011 -0.00116 0.00811 0.00697 -3.06585 D153 1.07953 -0.00006 -0.00135 0.00609 0.00475 1.08427 D154 -0.98247 0.00006 -0.00154 0.00920 0.00768 -0.97479 D155 -1.02043 0.00006 0.00248 0.00427 0.00675 -1.01368 D156 3.13192 -0.00011 0.00229 0.00225 0.00453 3.13644 D157 1.06992 0.00002 0.00210 0.00537 0.00746 1.07738 D158 -0.99806 0.00017 0.01186 -0.00433 0.00756 -0.99050 D159 3.12491 -0.00037 0.00734 -0.00942 -0.00207 3.12284 D160 1.10073 -0.00021 0.00969 -0.00709 0.00261 1.10334 D161 1.12594 0.00031 0.01194 -0.00287 0.00909 1.13503 D162 -1.03428 -0.00023 0.00741 -0.00797 -0.00054 -1.03482 D163 -3.05846 -0.00007 0.00977 -0.00563 0.00414 -3.05432 D164 -3.09197 0.00037 0.01178 -0.00427 0.00753 -3.08445 D165 1.03099 -0.00017 0.00726 -0.00936 -0.00210 1.02889 D166 -0.99318 -0.00001 0.00961 -0.00703 0.00258 -0.99060 D167 0.74962 -0.00046 0.00607 -0.02613 -0.02007 0.72956 D168 2.84784 -0.00016 0.00837 -0.02784 -0.01949 2.82836 D169 -1.36967 -0.00027 0.00803 -0.02901 -0.02098 -1.39064 D170 0.61164 0.00051 -0.00783 0.02821 0.02034 0.63198 D171 2.70471 0.00041 -0.00700 0.03030 0.02327 2.72799 D172 -1.50342 0.00035 -0.00760 0.03018 0.02257 -1.48085 D173 -0.90267 0.00002 -0.00006 -0.00067 -0.00073 -0.90340 D174 -2.94308 0.00001 -0.00181 -0.00230 -0.00411 -2.94719 D175 1.20221 0.00010 0.00063 -0.00251 -0.00189 1.20033 D176 -2.94693 -0.00013 -0.00410 0.00215 -0.00194 -2.94886 D177 1.29584 -0.00013 -0.00585 0.00053 -0.00531 1.29053 D178 -0.84205 -0.00005 -0.00341 0.00032 -0.00309 -0.84514 D179 1.21460 0.00001 -0.00313 0.00459 0.00146 1.21606 D180 -0.82581 0.00000 -0.00488 0.00297 -0.00192 -0.82773 D181 -2.96370 0.00008 -0.00245 0.00276 0.00030 -2.96340 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.135385 0.001800 NO RMS Displacement 0.027900 0.001200 NO Predicted change in Energy=-3.689517D-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 -2.717450 -1.016817 -1.819997 2 6 0 -1.810161 -1.789171 -0.811811 3 6 0 -3.350469 0.105743 -0.961713 4 6 0 -2.124977 -1.143800 0.530854 5 6 0 -1.250709 -0.782481 1.480900 6 6 0 -3.547733 -0.603345 0.426753 7 6 0 -4.601488 -1.734099 0.315773 8 6 0 -4.019424 0.325894 1.549827 9 6 0 0.244309 -0.832494 1.361382 10 6 0 0.931198 0.527929 0.943480 11 6 0 -2.429963 1.374754 -0.897841 12 6 0 -0.910673 1.133197 -0.793672 13 6 0 -0.020139 1.656321 0.354141 14 6 0 2.275045 0.248294 0.173837 15 6 0 2.954168 1.554017 -0.280236 16 6 0 2.017051 2.428767 -1.110882 17 6 0 0.814915 2.832572 -0.265181 18 6 0 -0.801157 2.312099 1.513622 19 8 0 -0.344208 0.624077 -1.754498 20 16 0 2.108166 -0.917325 -1.292191 21 16 0 3.462430 -0.577585 1.398750 22 6 0 3.573830 -1.954105 -0.918524 23 6 0 3.601044 -2.209092 0.581108 24 1 0 -2.142180 -0.615379 -2.653591 25 1 0 -3.499892 -1.659206 -2.232234 26 1 0 -2.062380 -2.856271 -0.780207 27 1 0 -0.755229 -1.715613 -1.073605 28 1 0 -4.317099 0.438199 -1.360591 29 1 0 -1.642339 -0.305218 2.375546 30 1 0 -4.731328 -2.211745 1.292403 31 1 0 -5.570802 -1.323169 0.010857 32 1 0 -4.331394 -2.515699 -0.396413 33 1 0 -5.029904 0.687706 1.330721 34 1 0 -4.061446 -0.211838 2.503329 35 1 0 -3.381802 1.197179 1.691359 36 1 0 0.526837 -1.585174 0.624079 37 1 0 0.694379 -1.141229 2.309617 38 1 0 1.289816 0.996223 1.868636 39 1 0 -2.786996 2.053612 -0.123809 40 1 0 -2.550373 1.889563 -1.857904 41 1 0 3.866865 1.307178 -0.830296 42 1 0 3.264763 2.113655 0.614299 43 1 0 1.699351 1.893384 -2.009418 44 1 0 2.549604 3.330419 -1.436610 45 1 0 0.134109 3.478558 -0.833890 46 1 0 1.178908 3.441210 0.572469 47 1 0 -1.493646 1.636775 2.006193 48 1 0 -0.097053 2.671865 2.270553 49 1 0 -1.365023 3.180943 1.158753 50 1 0 3.456844 -2.884297 -1.484122 51 1 0 4.492558 -1.457260 -1.244542 52 1 0 4.548378 -2.653781 0.901712 53 1 0 2.777285 -2.859753 0.886822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4183133 0.1774152 0.1618416 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 2571.0361383999 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 = 2570.9541087509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009255 -0.000122 0.001116 Ang= -1.07 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= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 2889 817. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2931 2085. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88522631 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 -0.000015967 0.000578461 -0.000192314 2 6 -0.000498029 -0.000165678 0.000035079 3 6 0.000057416 -0.000102913 0.000010320 4 6 0.000020682 0.000059060 0.000119024 5 6 0.000166029 -0.000006326 -0.000313879 6 6 0.000203312 -0.000554020 -0.000007184 7 6 0.000202602 0.000131662 0.000006216 8 6 0.000157099 -0.000130072 0.000194515 9 6 -0.000007063 0.000062790 0.000059025 10 6 0.000190868 -0.000969812 0.000188571 11 6 0.000210734 0.000297264 0.000130715 12 6 -0.000722174 -0.000664764 -0.001047236 13 6 0.000309403 0.000174305 0.000327507 14 6 0.000307394 -0.000315151 0.000223317 15 6 -0.000244969 -0.000084120 0.000580934 16 6 0.000048206 0.000078470 -0.000088994 17 6 0.000164184 -0.000060512 -0.000126241 18 6 -0.000019586 -0.000042273 -0.000023782 19 8 -0.000291853 0.000801713 0.000794961 20 16 0.000200500 -0.000390690 -0.000382037 21 16 -0.000607229 0.000171028 -0.000351237 22 6 -0.000548639 0.000653741 0.000123520 23 6 0.000348701 -0.000233280 -0.000175434 24 1 0.000103632 0.000125091 0.000160914 25 1 -0.000122363 -0.000050377 0.000250903 26 1 -0.000111411 0.000038724 -0.000242194 27 1 0.000015860 0.000018515 -0.000129394 28 1 -0.000140929 0.000012487 0.000385298 29 1 -0.000051501 0.000123407 -0.000041635 30 1 0.000009798 0.000069314 -0.000063669 31 1 -0.000103746 -0.000036139 0.000134999 32 1 0.000131032 -0.000280370 -0.000060014 33 1 -0.000052131 -0.000100734 0.000088840 34 1 -0.000070295 -0.000070360 -0.000139671 35 1 -0.000094293 0.000091837 0.000043304 36 1 0.000355510 -0.000132737 -0.000148220 37 1 -0.000027028 0.000103716 -0.000065080 38 1 0.000107772 0.000262998 -0.000212474 39 1 -0.000201832 0.000205794 0.000038463 40 1 -0.000061172 -0.000108980 0.000082886 41 1 0.000246893 0.000012217 0.000001349 42 1 0.000079936 0.000151808 -0.000036721 43 1 0.000113691 -0.000106720 -0.000027374 44 1 0.000148155 0.000116074 0.000095956 45 1 -0.000046288 0.000012674 0.000233281 46 1 -0.000046653 0.000114574 -0.000043602 47 1 0.000026440 -0.000058696 -0.000082710 48 1 0.000008267 0.000155164 -0.000077004 49 1 -0.000018251 0.000056298 0.000121949 50 1 -0.000004613 -0.000095984 -0.000040120 51 1 0.000247110 0.000053487 -0.000103562 52 1 0.000082225 0.000072734 -0.000262811 53 1 -0.000155440 -0.000044702 0.000052752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047236 RMS 0.000252841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796036 RMS 0.000221711 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 4 3 5 6 7 DE= -2.26D-04 DEPred=-3.69D-04 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 7.1352D-01 5.8148D-01 Trust test= 6.13D-01 RLast= 1.94D-01 DXMaxT set to 5.81D-01 ITU= 1 0 0 -1 1 1 0 Eigenvalues --- 0.00219 0.00230 0.00242 0.00272 0.00336 Eigenvalues --- 0.00434 0.00461 0.00580 0.00616 0.00689 Eigenvalues --- 0.00945 0.01204 0.01279 0.01438 0.01776 Eigenvalues --- 0.01836 0.02272 0.02573 0.02846 0.03173 Eigenvalues --- 0.03515 0.03680 0.03903 0.04026 0.04085 Eigenvalues --- 0.04130 0.04260 0.04326 0.04476 0.04643 Eigenvalues --- 0.04747 0.04762 0.04888 0.04950 0.05039 Eigenvalues --- 0.05090 0.05155 0.05182 0.05185 0.05413 Eigenvalues --- 0.05489 0.05574 0.05602 0.05608 0.05654 Eigenvalues --- 0.05692 0.05776 0.06014 0.06150 0.06198 Eigenvalues --- 0.06386 0.06861 0.06991 0.07506 0.07692 Eigenvalues --- 0.07811 0.07861 0.08133 0.08230 0.08742 Eigenvalues --- 0.08823 0.09236 0.09274 0.09510 0.09522 Eigenvalues --- 0.09856 0.09998 0.10267 0.10493 0.10893 Eigenvalues --- 0.10934 0.11049 0.11289 0.11953 0.12232 Eigenvalues --- 0.13057 0.13983 0.15213 0.15531 0.15823 Eigenvalues --- 0.15972 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16056 0.16074 0.16140 0.16930 Eigenvalues --- 0.18862 0.19521 0.19869 0.20609 0.21202 Eigenvalues --- 0.21640 0.22543 0.23230 0.23877 0.24369 Eigenvalues --- 0.24741 0.24905 0.25512 0.25721 0.26099 Eigenvalues --- 0.26232 0.26553 0.26799 0.27236 0.27370 Eigenvalues --- 0.27649 0.27756 0.28056 0.28110 0.28442 Eigenvalues --- 0.28531 0.28762 0.29306 0.30303 0.30414 Eigenvalues --- 0.31166 0.31586 0.31820 0.31841 0.31863 Eigenvalues --- 0.31888 0.31918 0.31955 0.31973 0.32010 Eigenvalues --- 0.32013 0.32082 0.32116 0.32160 0.32176 Eigenvalues --- 0.32193 0.32204 0.32221 0.32225 0.32237 Eigenvalues --- 0.32243 0.32407 0.32545 0.32649 0.32689 Eigenvalues --- 0.32740 0.32932 0.33099 0.33474 0.33696 Eigenvalues --- 0.34225 0.54648 0.99471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.07917391D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54841 0.23785 0.21373 Iteration 1 RMS(Cart)= 0.03125940 RMS(Int)= 0.00019954 Iteration 2 RMS(Cart)= 0.00041563 RMS(Int)= 0.00002179 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94951 -0.00031 -0.00175 0.00130 -0.00046 2.94905 R2 2.92603 0.00043 0.00044 -0.00032 0.00013 2.92616 R3 2.05882 -0.00014 -0.00034 0.00089 0.00055 2.05937 R4 2.06562 -0.00018 -0.00092 0.00205 0.00113 2.06674 R5 2.87733 0.00032 0.00188 -0.00302 -0.00116 2.87617 R6 2.07295 -0.00014 -0.00063 0.00146 0.00083 2.07378 R7 2.05870 -0.00005 -0.00086 0.00180 0.00094 2.05964 R8 2.96967 0.00021 0.00080 -0.00077 0.00004 2.96971 R9 2.96500 -0.00006 0.00133 -0.00104 0.00029 2.96530 R10 2.07354 -0.00040 -0.00167 0.00293 0.00126 2.07480 R11 2.53356 -0.00049 -0.00037 0.00015 -0.00023 2.53333 R12 2.88278 -0.00025 0.00049 -0.00132 -0.00079 2.88199 R13 2.83576 -0.00032 0.00098 -0.00267 -0.00165 2.83411 R14 2.05411 -0.00014 -0.00060 0.00120 0.00060 2.05472 R15 2.92836 0.00011 -0.00028 0.00054 0.00026 2.92861 R16 2.89522 0.00011 0.00068 -0.00071 -0.00003 2.89519 R17 2.06906 -0.00006 -0.00037 0.00113 0.00076 2.06983 R18 2.07131 -0.00017 -0.00076 0.00160 0.00085 2.07215 R19 2.06236 -0.00030 -0.00087 0.00166 0.00080 2.06316 R20 2.07008 -0.00010 -0.00049 0.00126 0.00077 2.07085 R21 2.07017 -0.00014 -0.00058 0.00135 0.00077 2.07094 R22 2.05775 -0.00002 -0.00109 0.00237 0.00128 2.05902 R23 2.98625 0.00004 0.00118 -0.00276 -0.00158 2.98467 R24 2.06142 -0.00027 -0.00087 0.00149 0.00062 2.06204 R25 2.06753 -0.00010 -0.00101 0.00234 0.00133 2.06886 R26 3.00320 -0.00031 0.00062 -0.00355 -0.00299 3.00020 R27 2.97383 0.00018 0.00151 -0.00319 -0.00171 2.97211 R28 2.07338 -0.00033 -0.00131 0.00253 0.00122 2.07460 R29 2.91376 -0.00021 -0.00014 0.00046 0.00029 2.91405 R30 2.05923 -0.00028 -0.00070 0.00124 0.00054 2.05977 R31 2.07117 -0.00007 -0.00059 0.00170 0.00111 2.07227 R32 2.91789 0.00004 0.00229 -0.00367 -0.00137 2.91652 R33 2.31695 0.00080 0.00019 -0.00042 -0.00022 2.31673 R34 2.96659 -0.00027 0.00024 -0.00086 -0.00063 2.96597 R35 2.91804 -0.00006 -0.00047 0.00075 0.00028 2.91832 R36 2.91061 -0.00053 -0.00057 -0.00042 -0.00099 2.90962 R37 3.55337 -0.00013 0.00140 -0.00406 -0.00264 3.55072 R38 3.58170 -0.00046 0.00050 -0.00390 -0.00337 3.57833 R39 2.88661 -0.00025 -0.00035 0.00138 0.00106 2.88767 R40 2.06708 -0.00022 -0.00051 0.00120 0.00069 2.06777 R41 2.07858 -0.00014 -0.00076 0.00165 0.00089 2.07947 R42 2.88045 -0.00054 -0.00092 0.00229 0.00140 2.88185 R43 2.06572 -0.00010 -0.00055 0.00134 0.00078 2.06650 R44 2.07241 -0.00021 -0.00085 0.00178 0.00093 2.07334 R45 2.07373 -0.00024 -0.00075 0.00156 0.00081 2.07454 R46 2.07405 -0.00011 -0.00070 0.00173 0.00103 2.07507 R47 2.05123 -0.00001 -0.00143 0.00298 0.00155 2.05278 R48 2.06849 -0.00017 -0.00085 0.00184 0.00100 2.06948 R49 2.06903 -0.00014 -0.00059 0.00139 0.00080 2.06982 R50 3.46532 -0.00017 -0.00099 0.00132 0.00032 3.46564 R51 3.45854 0.00017 0.00082 -0.00166 -0.00086 3.45768 R52 2.87503 0.00011 -0.00020 0.00118 0.00097 2.87599 R53 2.06909 -0.00011 -0.00072 0.00172 0.00101 2.07010 R54 2.06768 -0.00024 -0.00060 0.00129 0.00068 2.06836 R55 2.06834 -0.00027 -0.00079 0.00156 0.00077 2.06911 R56 2.06612 -0.00016 -0.00050 0.00129 0.00079 2.06691 A1 1.81146 -0.00020 -0.00052 0.00061 0.00011 1.81157 A2 1.94940 -0.00005 -0.00100 0.00245 0.00144 1.95084 A3 1.94861 -0.00002 -0.00118 0.00043 -0.00075 1.94786 A4 1.95288 0.00008 0.00088 0.00005 0.00092 1.95380 A5 1.92034 0.00023 0.00029 0.00023 0.00050 1.92085 A6 1.88174 -0.00004 0.00144 -0.00355 -0.00210 1.87963 A7 1.81282 0.00008 0.00073 -0.00058 0.00014 1.81296 A8 1.94585 -0.00024 -0.00029 -0.00158 -0.00185 1.94401 A9 1.95439 -0.00003 -0.00173 0.00311 0.00137 1.95576 A10 1.91705 0.00005 0.00224 -0.00397 -0.00172 1.91532 A11 1.96438 0.00008 -0.00024 0.00171 0.00147 1.96585 A12 1.87052 0.00005 -0.00062 0.00108 0.00047 1.87099 A13 1.78640 0.00024 0.00152 -0.00107 0.00043 1.78684 A14 1.94882 -0.00007 -0.00011 0.00350 0.00340 1.95222 A15 1.95876 -0.00003 0.00011 -0.00309 -0.00300 1.95577 A16 1.98518 -0.00014 -0.00041 0.00281 0.00236 1.98754 A17 1.92550 -0.00006 0.00061 -0.00377 -0.00314 1.92236 A18 1.86145 0.00005 -0.00159 0.00136 -0.00021 1.86123 A19 2.21965 0.00006 -0.00079 0.00069 -0.00012 2.21953 A20 1.85753 0.00029 0.00119 0.00116 0.00236 1.85989 A21 2.16646 -0.00035 0.00022 -0.00330 -0.00305 2.16340 A22 2.19474 -0.00026 -0.00172 0.00188 0.00017 2.19492 A23 2.05625 0.00011 0.00038 -0.00018 0.00019 2.05644 A24 2.02542 0.00016 0.00117 -0.00201 -0.00085 2.02458 A25 1.67406 -0.00021 -0.00053 0.00122 0.00068 1.67474 A26 1.92980 -0.00008 0.00109 -0.00130 -0.00020 1.92960 A27 1.99615 0.00026 0.00000 0.00019 0.00019 1.99634 A28 1.96122 0.00014 -0.00021 0.00064 0.00043 1.96164 A29 2.03980 -0.00006 -0.00080 0.00045 -0.00033 2.03946 A30 1.86055 -0.00006 0.00046 -0.00109 -0.00063 1.85992 A31 1.91249 0.00013 -0.00024 0.00141 0.00117 1.91366 A32 1.92593 -0.00008 -0.00024 0.00017 -0.00008 1.92585 A33 1.98344 0.00002 -0.00115 0.00234 0.00119 1.98464 A34 1.88264 -0.00002 0.00000 -0.00004 -0.00004 1.88260 A35 1.87444 -0.00006 0.00112 -0.00255 -0.00143 1.87301 A36 1.88160 0.00001 0.00060 -0.00153 -0.00093 1.88067 A37 1.91527 0.00016 0.00060 -0.00024 0.00036 1.91563 A38 1.93063 0.00014 0.00007 0.00059 0.00066 1.93129 A39 1.98264 -0.00025 -0.00161 0.00238 0.00078 1.98342 A40 1.87637 -0.00009 -0.00020 0.00031 0.00011 1.87647 A41 1.87744 0.00003 0.00096 -0.00231 -0.00135 1.87609 A42 1.87768 0.00001 0.00025 -0.00090 -0.00065 1.87703 A43 2.01022 0.00004 0.00047 -0.00449 -0.00411 2.00611 A44 1.91225 -0.00033 -0.00104 0.00029 -0.00070 1.91155 A45 1.92859 0.00011 0.00225 -0.00370 -0.00144 1.92715 A46 1.87830 0.00034 -0.00026 0.00326 0.00300 1.88131 A47 1.86849 -0.00016 -0.00167 0.00539 0.00376 1.87225 A48 1.85933 0.00001 0.00018 -0.00024 -0.00009 1.85924 A49 2.03658 0.00007 -0.00106 0.00034 -0.00075 2.03583 A50 1.92575 0.00032 -0.00013 0.00426 0.00428 1.93003 A51 1.86139 -0.00027 0.00392 -0.00701 -0.00311 1.85828 A52 2.04429 -0.00064 -0.00459 0.00038 -0.00424 2.04005 A53 1.77757 0.00026 0.00142 -0.00017 0.00129 1.77885 A54 1.78147 0.00032 0.00219 0.00048 0.00267 1.78413 A55 2.04218 0.00040 -0.00027 0.00577 0.00539 2.04757 A56 1.91830 -0.00014 0.00006 -0.00150 -0.00140 1.91691 A57 1.85437 0.00009 0.00182 -0.00268 -0.00086 1.85351 A58 1.95244 -0.00027 -0.00211 0.00145 -0.00064 1.95180 A59 1.81421 -0.00010 -0.00126 0.00220 0.00099 1.81520 A60 1.86878 0.00001 0.00222 -0.00652 -0.00432 1.86447 A61 2.17175 -0.00022 0.00058 -0.00069 -0.00013 2.17162 A62 2.05709 0.00047 -0.00049 0.00254 0.00205 2.05913 A63 2.04515 -0.00020 0.00059 -0.00099 -0.00042 2.04473 A64 1.96098 -0.00055 -0.00059 -0.00122 -0.00185 1.95914 A65 1.93894 0.00034 0.00018 -0.00295 -0.00275 1.93618 A66 1.90272 0.00015 0.00040 0.00204 0.00244 1.90516 A67 1.84146 -0.00006 -0.00091 0.00274 0.00186 1.84332 A68 1.99363 0.00044 0.00072 0.00044 0.00117 1.99480 A69 1.82045 -0.00030 0.00020 -0.00124 -0.00105 1.81941 A70 1.94988 0.00046 -0.00001 -0.00353 -0.00358 1.94630 A71 1.99948 -0.00067 0.00065 -0.00254 -0.00191 1.99756 A72 1.87165 0.00061 0.00017 0.00723 0.00742 1.87906 A73 1.91218 -0.00002 -0.00086 -0.00137 -0.00225 1.90993 A74 1.85844 -0.00056 0.00054 -0.00111 -0.00056 1.85788 A75 1.86435 0.00017 -0.00049 0.00192 0.00147 1.86582 A76 1.95549 -0.00039 -0.00007 -0.00236 -0.00244 1.95305 A77 1.90165 0.00018 -0.00130 0.00298 0.00167 1.90332 A78 1.89239 -0.00004 -0.00167 0.00371 0.00204 1.89443 A79 1.94729 -0.00010 0.00103 -0.00237 -0.00132 1.94596 A80 1.90087 0.00040 0.00198 -0.00250 -0.00053 1.90034 A81 1.86311 -0.00003 -0.00005 0.00087 0.00082 1.86392 A82 1.91117 0.00048 0.00095 -0.00012 0.00083 1.91200 A83 1.92283 -0.00014 -0.00053 0.00060 0.00007 1.92290 A84 1.91179 -0.00008 -0.00002 0.00027 0.00025 1.91204 A85 1.93541 -0.00036 -0.00096 0.00043 -0.00053 1.93488 A86 1.90706 0.00001 -0.00087 0.00213 0.00125 1.90831 A87 1.87514 0.00009 0.00142 -0.00332 -0.00190 1.87324 A88 2.02629 -0.00026 -0.00040 0.00092 0.00051 2.02680 A89 1.89180 0.00017 -0.00103 0.00281 0.00178 1.89358 A90 1.86589 0.00003 0.00014 0.00009 0.00023 1.86612 A91 1.93660 -0.00014 -0.00060 0.00066 0.00008 1.93667 A92 1.88473 0.00027 0.00173 -0.00397 -0.00225 1.88248 A93 1.84922 -0.00004 0.00027 -0.00077 -0.00050 1.84872 A94 1.98144 0.00013 -0.00049 0.00152 0.00103 1.98247 A95 1.91079 -0.00008 -0.00203 0.00419 0.00217 1.91295 A96 1.93277 -0.00003 -0.00051 0.00121 0.00071 1.93347 A97 1.87660 0.00000 0.00163 -0.00365 -0.00202 1.87458 A98 1.88834 -0.00006 0.00071 -0.00170 -0.00099 1.88735 A99 1.86982 0.00003 0.00085 -0.00197 -0.00112 1.86870 A100 1.69176 0.00020 -0.00300 0.00628 0.00338 1.69515 A101 1.71849 -0.00027 0.00116 -0.00385 -0.00258 1.71591 A102 1.88589 -0.00039 -0.00058 -0.00051 -0.00107 1.88482 A103 1.86467 0.00014 0.00122 -0.00092 0.00030 1.86497 A104 1.93228 0.00003 -0.00170 0.00279 0.00108 1.93336 A105 1.94841 0.00023 0.00038 -0.00033 0.00003 1.94844 A106 1.93348 0.00004 0.00006 0.00018 0.00026 1.93374 A107 1.89818 -0.00005 0.00061 -0.00118 -0.00058 1.89760 A108 1.86461 0.00035 0.00103 -0.00069 0.00036 1.86497 A109 1.87221 -0.00005 -0.00066 0.00215 0.00148 1.87369 A110 1.92680 -0.00012 0.00008 -0.00019 -0.00012 1.92667 A111 1.95228 -0.00024 -0.00097 0.00070 -0.00028 1.95200 A112 1.94108 0.00003 0.00018 -0.00041 -0.00023 1.94085 A113 1.90543 0.00003 0.00032 -0.00143 -0.00111 1.90432 D1 0.10441 0.00018 0.00268 0.00127 0.00393 0.10834 D2 2.16774 0.00017 0.00561 -0.00454 0.00107 2.16882 D3 -2.01981 0.00005 0.00344 -0.00211 0.00133 -2.01848 D4 2.21132 0.00013 0.00289 0.00297 0.00586 2.21718 D5 -2.00853 0.00012 0.00583 -0.00283 0.00300 -2.00553 D6 0.08711 0.00000 0.00365 -0.00040 0.00326 0.09036 D7 -1.96340 0.00002 0.00322 0.00043 0.00364 -1.95976 D8 0.09994 0.00001 0.00616 -0.00537 0.00078 0.10072 D9 2.19557 -0.00011 0.00398 -0.00294 0.00104 2.19661 D10 -0.62019 -0.00006 -0.00119 0.00013 -0.00106 -0.62125 D11 1.50974 -0.00012 -0.00081 0.00459 0.00375 1.51349 D12 -2.68435 -0.00012 -0.00285 0.00664 0.00377 -2.68058 D13 -2.72476 0.00008 -0.00014 -0.00321 -0.00334 -2.72810 D14 -0.59483 0.00003 0.00024 0.00125 0.00147 -0.59335 D15 1.49426 0.00003 -0.00180 0.00330 0.00150 1.49576 D16 1.46700 -0.00008 -0.00272 0.00108 -0.00163 1.46537 D17 -2.68625 -0.00013 -0.00234 0.00554 0.00318 -2.68307 D18 -0.59717 -0.00013 -0.00438 0.00759 0.00321 -0.59396 D19 -2.37765 -0.00011 -0.00589 0.00398 -0.00189 -2.37954 D20 0.47220 -0.00018 -0.00352 -0.00177 -0.00527 0.46694 D21 1.82242 0.00011 -0.00706 0.00808 0.00103 1.82345 D22 -1.61091 0.00003 -0.00468 0.00233 -0.00235 -1.61326 D23 -0.26010 -0.00005 -0.00765 0.00830 0.00066 -0.25945 D24 2.58975 -0.00012 -0.00528 0.00255 -0.00272 2.58703 D25 0.87561 -0.00014 -0.00133 -0.00118 -0.00251 0.87310 D26 -1.15922 -0.00018 -0.00117 -0.00208 -0.00325 -1.16246 D27 3.02377 -0.00023 -0.00258 0.00017 -0.00241 3.02136 D28 -1.22932 -0.00014 -0.00195 -0.00617 -0.00813 -1.23745 D29 3.01904 -0.00018 -0.00180 -0.00706 -0.00887 3.01017 D30 0.91883 -0.00022 -0.00321 -0.00481 -0.00803 0.91081 D31 2.96321 -0.00007 -0.00008 -0.00711 -0.00720 2.95601 D32 0.92838 -0.00010 0.00008 -0.00801 -0.00793 0.92044 D33 -1.17182 -0.00015 -0.00133 -0.00576 -0.00710 -1.17892 D34 -0.67478 -0.00025 -0.00380 -0.00910 -0.01294 -0.68772 D35 -2.92615 -0.00009 -0.00064 -0.01481 -0.01545 -2.94160 D36 1.34086 -0.00008 -0.00426 -0.00496 -0.00924 1.33161 D37 1.33625 -0.00008 -0.00221 -0.00629 -0.00855 1.32770 D38 -0.91512 0.00008 0.00095 -0.01200 -0.01106 -0.92617 D39 -2.93130 0.00009 -0.00268 -0.00215 -0.00485 -2.93615 D40 -2.82036 -0.00021 -0.00281 -0.00832 -0.01118 -2.83154 D41 1.21146 -0.00004 0.00035 -0.01403 -0.01368 1.19778 D42 -0.80473 -0.00004 -0.00328 -0.00418 -0.00747 -0.81220 D43 0.10049 0.00007 0.00490 -0.00083 0.00407 0.10456 D44 3.11198 0.00019 0.00340 -0.00396 -0.00058 3.11140 D45 -2.70133 0.00004 0.00203 0.00502 0.00706 -2.69427 D46 0.31016 0.00016 0.00053 0.00190 0.00241 0.31257 D47 -0.83128 0.00029 0.00369 0.00088 0.00456 -0.82672 D48 1.17805 0.00014 0.00458 0.00023 0.00481 1.18286 D49 -2.94610 0.00014 0.00437 -0.00034 0.00403 -2.94207 D50 2.02980 0.00030 0.00575 -0.00384 0.00190 2.03170 D51 -2.24405 0.00015 0.00665 -0.00449 0.00215 -2.24191 D52 -0.08501 0.00015 0.00644 -0.00506 0.00136 -0.08365 D53 1.67927 0.00034 -0.00272 0.00578 0.00302 1.68229 D54 -0.44073 0.00013 -0.00191 0.00445 0.00252 -0.43821 D55 -2.48419 0.00025 -0.00283 0.00675 0.00389 -2.48030 D56 -1.33425 0.00023 -0.00119 0.00874 0.00753 -1.32672 D57 2.82894 0.00001 -0.00038 0.00740 0.00702 2.83596 D58 0.78547 0.00013 -0.00130 0.00971 0.00840 0.79387 D59 -3.13451 -0.00014 -0.00927 0.01532 0.00605 -3.12846 D60 -1.06396 -0.00014 -0.00956 0.01624 0.00667 -1.05728 D61 1.05183 -0.00018 -0.00977 0.01602 0.00625 1.05808 D62 1.30086 0.00007 -0.00911 0.01423 0.00513 1.30598 D63 -2.91178 0.00008 -0.00941 0.01515 0.00575 -2.90603 D64 -0.79599 0.00004 -0.00961 0.01493 0.00533 -0.79066 D65 -0.95502 0.00009 -0.00828 0.01402 0.00574 -0.94928 D66 1.11553 0.00009 -0.00857 0.01494 0.00637 1.12189 D67 -3.05187 0.00005 -0.00878 0.01472 0.00594 -3.04593 D68 1.15117 0.00001 -0.00517 0.00752 0.00236 1.15353 D69 -3.06459 0.00009 -0.00499 0.00811 0.00313 -3.06147 D70 -0.95097 0.00003 -0.00575 0.00906 0.00332 -0.94766 D71 3.08638 -0.00012 -0.00640 0.00956 0.00316 3.08954 D72 -1.12938 -0.00004 -0.00622 0.01015 0.00393 -1.12546 D73 0.98424 -0.00010 -0.00698 0.01110 0.00412 0.98835 D74 -0.98715 -0.00002 -0.00689 0.00984 0.00295 -0.98420 D75 1.08027 0.00006 -0.00671 0.01043 0.00371 1.08398 D76 -3.08929 0.00001 -0.00747 0.01138 0.00390 -3.08539 D77 -0.25922 -0.00013 -0.00025 0.00614 0.00584 -0.25337 D78 -2.64923 0.00043 0.00806 0.00035 0.00841 -2.64082 D79 1.71239 0.00005 0.00358 0.00139 0.00495 1.71734 D80 1.87906 -0.00028 -0.00147 0.00595 0.00444 1.88349 D81 -0.51095 0.00028 0.00684 0.00016 0.00700 -0.50395 D82 -2.43252 -0.00010 0.00236 0.00121 0.00354 -2.42898 D83 -2.41118 -0.00018 -0.00221 0.00985 0.00762 -2.40356 D84 1.48200 0.00038 0.00610 0.00406 0.01019 1.49219 D85 -0.43958 0.00000 0.00163 0.00511 0.00673 -0.43284 D86 -0.89543 -0.00030 -0.00373 -0.01852 -0.02228 -0.91771 D87 -2.95382 -0.00010 -0.00235 -0.01922 -0.02159 -2.97541 D88 1.33277 -0.00002 -0.00293 -0.01726 -0.02022 1.31256 D89 1.44326 -0.00046 -0.01055 -0.01068 -0.02123 1.42203 D90 -0.61513 -0.00026 -0.00916 -0.01137 -0.02053 -0.63567 D91 -2.61173 -0.00017 -0.00974 -0.00942 -0.01916 -2.63089 D92 -2.91417 -0.00018 -0.00893 -0.01005 -0.01899 -2.93316 D93 1.31063 0.00002 -0.00755 -0.01074 -0.01830 1.29233 D94 -0.68596 0.00010 -0.00813 -0.00879 -0.01693 -0.70289 D95 3.11644 0.00013 0.00220 0.02145 0.02361 3.14005 D96 0.92901 0.00030 0.00286 0.02836 0.03121 0.96022 D97 -1.13664 0.00007 0.00295 0.02251 0.02541 -1.11123 D98 0.73010 0.00034 0.00885 0.01564 0.02451 0.75461 D99 -1.45733 0.00052 0.00951 0.02255 0.03210 -1.42522 D100 2.76021 0.00028 0.00960 0.01671 0.02631 2.78652 D101 -1.19343 0.00011 0.00770 0.01538 0.02308 -1.17035 D102 2.90233 0.00028 0.00836 0.02229 0.03067 2.93301 D103 0.83668 0.00005 0.00845 0.01645 0.02488 0.86156 D104 -2.12363 0.00036 0.00489 0.02374 0.02866 -2.09497 D105 1.16776 -0.00001 -0.00092 0.01691 0.01597 1.18373 D106 0.11138 0.00027 0.00273 0.02821 0.03093 0.14231 D107 -2.88042 -0.00010 -0.00308 0.02137 0.01825 -2.86217 D108 2.12183 0.00010 0.00366 0.02246 0.02613 2.14796 D109 -0.86997 -0.00027 -0.00215 0.01563 0.01344 -0.85652 D110 2.30498 0.00000 0.00349 0.00205 0.00550 2.31047 D111 -1.86296 0.00007 0.00282 -0.00048 0.00228 -1.86069 D112 0.12593 -0.00010 0.00286 -0.00007 0.00275 0.12868 D113 -0.98548 0.00042 0.00919 0.00912 0.01828 -0.96720 D114 1.12977 0.00049 0.00852 0.00659 0.01506 1.14483 D115 3.11866 0.00032 0.00855 0.00700 0.01553 3.13420 D116 0.75051 0.00012 0.00447 0.00138 0.00582 0.75633 D117 2.94326 -0.00013 0.00250 0.00534 0.00782 2.95108 D118 -1.35348 -0.00009 0.00240 0.00583 0.00821 -1.34527 D119 -1.37901 0.00062 0.00563 0.00282 0.00845 -1.37055 D120 0.81374 0.00037 0.00366 0.00677 0.01045 0.82419 D121 2.80019 0.00042 0.00356 0.00726 0.01084 2.81103 D122 2.79794 0.00028 0.00514 0.00164 0.00677 2.80470 D123 -1.29250 0.00003 0.00318 0.00559 0.00877 -1.28374 D124 0.69394 0.00008 0.00308 0.00609 0.00916 0.70310 D125 -1.14478 0.00017 0.00066 -0.00448 -0.00382 -1.14860 D126 0.95228 0.00019 0.00097 -0.00516 -0.00418 0.94810 D127 3.01018 0.00017 0.00047 -0.00427 -0.00380 3.00638 D128 1.06486 -0.00011 0.00074 -0.00412 -0.00340 1.06146 D129 -3.12127 -0.00008 0.00105 -0.00480 -0.00376 -3.12503 D130 -1.06337 -0.00010 0.00055 -0.00390 -0.00337 -1.06674 D131 3.06614 -0.00014 0.00012 -0.00137 -0.00124 3.06490 D132 -1.11999 -0.00011 0.00044 -0.00205 -0.00160 -1.12159 D133 0.93791 -0.00013 -0.00007 -0.00115 -0.00121 0.93670 D134 -0.95330 0.00001 -0.00337 -0.00863 -0.01198 -0.96529 D135 -3.11663 0.00028 -0.00371 -0.00612 -0.00982 -3.12644 D136 1.14508 0.00024 -0.00206 -0.01076 -0.01281 1.13227 D137 1.28162 -0.00053 -0.00319 -0.01575 -0.01896 1.26267 D138 -0.88170 -0.00026 -0.00353 -0.01324 -0.01679 -0.89849 D139 -2.90318 -0.00030 -0.00188 -0.01788 -0.01978 -2.92296 D140 -2.99142 -0.00064 -0.00390 -0.01478 -0.01865 -3.01007 D141 1.12844 -0.00037 -0.00424 -0.01227 -0.01648 1.11196 D142 -0.89304 -0.00041 -0.00259 -0.01690 -0.01947 -0.91251 D143 -2.34801 -0.00040 -0.01897 0.02949 0.01051 -2.33750 D144 1.72812 -0.00049 -0.01875 0.03737 0.01865 1.74677 D145 -0.27824 0.00009 -0.01869 0.03833 0.01965 -0.25859 D146 2.00564 -0.00046 0.01995 -0.03745 -0.01748 1.98816 D147 -2.18791 0.00010 0.02032 -0.03842 -0.01811 -2.20602 D148 -0.14567 -0.00011 0.01935 -0.03961 -0.02027 -0.16594 D149 1.07975 -0.00022 -0.00270 -0.00039 -0.00309 1.07666 D150 -1.05331 0.00001 -0.00179 -0.00123 -0.00302 -1.05633 D151 -3.11238 0.00003 -0.00320 0.00231 -0.00089 -3.11327 D152 -3.06585 -0.00034 -0.00369 0.00003 -0.00365 -3.06950 D153 1.08427 -0.00012 -0.00278 -0.00081 -0.00358 1.08069 D154 -0.97479 -0.00009 -0.00419 0.00273 -0.00145 -0.97625 D155 -1.01368 -0.00019 -0.00188 -0.00187 -0.00376 -1.01743 D156 3.13644 0.00004 -0.00097 -0.00272 -0.00369 3.13276 D157 1.07738 0.00006 -0.00238 0.00082 -0.00156 1.07582 D158 -0.99050 0.00010 0.00215 0.00334 0.00550 -0.98500 D159 3.12284 0.00020 0.00438 -0.00180 0.00257 3.12541 D160 1.10334 0.00017 0.00337 0.00107 0.00444 1.10778 D161 1.13503 0.00001 0.00150 0.00429 0.00579 1.14082 D162 -1.03482 0.00010 0.00372 -0.00085 0.00287 -1.03195 D163 -3.05432 0.00008 0.00271 0.00202 0.00473 -3.04959 D164 -3.08445 -0.00009 0.00213 0.00179 0.00392 -3.08053 D165 1.02889 0.00000 0.00435 -0.00336 0.00100 1.02989 D166 -0.99060 -0.00002 0.00334 -0.00048 0.00286 -0.98775 D167 0.72956 -0.00027 0.01191 -0.02566 -0.01372 0.71584 D168 2.82836 -0.00014 0.01272 -0.02684 -0.01410 2.81426 D169 -1.39064 -0.00009 0.01324 -0.02728 -0.01402 -1.40466 D170 0.63198 0.00017 -0.01286 0.02646 0.01362 0.64559 D171 2.72799 0.00005 -0.01379 0.02804 0.01426 2.74225 D172 -1.48085 -0.00001 -0.01375 0.02749 0.01374 -1.46711 D173 -0.90340 0.00007 0.00030 0.00002 0.00031 -0.90308 D174 -2.94719 0.00005 0.00101 -0.00253 -0.00154 -2.94873 D175 1.20033 0.00016 0.00115 -0.00089 0.00026 1.20059 D176 -2.94886 0.00002 -0.00105 0.00164 0.00059 -2.94827 D177 1.29053 -0.00001 -0.00034 -0.00092 -0.00126 1.28927 D178 -0.84514 0.00010 -0.00020 0.00073 0.00054 -0.84460 D179 1.21606 -0.00011 -0.00213 0.00325 0.00112 1.21718 D180 -0.82773 -0.00014 -0.00142 0.00069 -0.00073 -0.82846 D181 -2.96340 -0.00003 -0.00128 0.00234 0.00107 -2.96233 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.145796 0.001800 NO RMS Displacement 0.031331 0.001200 NO Predicted change in Energy=-1.224446D-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 -2.697098 -1.068187 -1.804935 2 6 0 -1.801317 -1.816932 -0.769397 3 6 0 -3.326921 0.083631 -0.983743 4 6 0 -2.123067 -1.134463 0.552424 5 6 0 -1.254422 -0.753518 1.499786 6 6 0 -3.539032 -0.582808 0.423554 7 6 0 -4.604493 -1.705049 0.339220 8 6 0 -4.007565 0.383087 1.516601 9 6 0 0.240375 -0.811267 1.392617 10 6 0 0.929189 0.539848 0.951489 11 6 0 -2.403574 1.352010 -0.953206 12 6 0 -0.885261 1.118948 -0.817855 13 6 0 -0.019910 1.656799 0.341383 14 6 0 2.272051 0.251409 0.185235 15 6 0 2.961098 1.555351 -0.257075 16 6 0 2.034910 2.432426 -1.098485 17 6 0 0.819752 2.833936 -0.269126 18 6 0 -0.825065 2.316215 1.482340 19 8 0 -0.298386 0.591658 -1.756217 20 16 0 2.093135 -0.893783 -1.293624 21 16 0 3.454762 -0.595489 1.397492 22 6 0 3.529992 -1.971181 -0.922154 23 6 0 3.549260 -2.228563 0.577711 24 1 0 -2.115660 -0.696440 -2.648341 25 1 0 -3.481805 -1.717881 -2.202746 26 1 0 -2.062268 -2.881205 -0.710202 27 1 0 -0.743477 -1.758215 -1.025206 28 1 0 -4.290942 0.406417 -1.398397 29 1 0 -1.650191 -0.249585 2.378227 30 1 0 -4.750102 -2.149728 1.329549 31 1 0 -5.566294 -1.293627 0.010490 32 1 0 -4.337314 -2.513651 -0.343974 33 1 0 -5.014481 0.746856 1.282769 34 1 0 -4.057436 -0.125198 2.486209 35 1 0 -3.363938 1.254237 1.635113 36 1 0 0.524952 -1.580920 0.673360 37 1 0 0.681044 -1.102850 2.351450 38 1 0 1.285308 1.022399 1.871029 39 1 0 -2.772631 2.060274 -0.211434 40 1 0 -2.511929 1.832928 -1.932751 41 1 0 3.879780 1.308270 -0.797704 42 1 0 3.261703 2.114587 0.641695 43 1 0 1.729936 1.899404 -2.003317 44 1 0 2.572192 3.334742 -1.416164 45 1 0 0.145591 3.479347 -0.847153 46 1 0 1.173215 3.444389 0.572416 47 1 0 -1.524851 1.641304 1.966907 48 1 0 -0.138153 2.683805 2.251964 49 1 0 -1.386096 3.181171 1.112494 50 1 0 3.387355 -2.897558 -1.489155 51 1 0 4.462827 -1.500122 -1.247602 52 1 0 4.483577 -2.701179 0.897949 53 1 0 2.707412 -2.857028 0.882066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4179404 0.1786790 0.1628278 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 2574.3530523687 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 = 2574.2707606074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004455 0.001219 0.001534 Ang= 0.56 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= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2886 814. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2926 2925. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88514566 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000364592 0.000275553 -0.000137579 2 6 -0.000402976 0.000286887 0.000124457 3 6 0.000544855 0.000077743 -0.000533558 4 6 -0.000210590 -0.000784981 0.000108304 5 6 0.000759777 0.000414072 -0.000087642 6 6 0.000573293 -0.000044634 0.000040862 7 6 0.000408049 0.000413450 -0.000139433 8 6 0.000282742 -0.000593096 -0.000105109 9 6 -0.000082608 0.000530682 0.000698682 10 6 0.000212061 -0.001637432 0.001044764 11 6 0.000009552 0.000175599 -0.000800832 12 6 0.000548962 0.000044062 -0.000117887 13 6 0.000390246 -0.000639283 -0.000116327 14 6 0.000054319 -0.000323104 0.000194885 15 6 -0.000660552 -0.000368672 -0.000077703 16 6 0.000010085 0.000020160 -0.000413481 17 6 -0.000581209 -0.000523758 -0.000211573 18 6 0.000494165 -0.000640550 0.000092747 19 8 0.000658079 0.000860471 -0.000644687 20 16 0.000445797 0.001239506 0.000796522 21 16 -0.000278208 0.000009199 -0.000423127 22 6 -0.000658727 0.000178082 0.000328576 23 6 0.000198172 0.000296968 0.000216292 24 1 -0.000139769 -0.000236956 0.000225151 25 1 -0.000302550 -0.000470912 0.000270949 26 1 -0.000374590 -0.000068757 -0.000284472 27 1 0.000158971 -0.000145231 -0.000344578 28 1 -0.000546692 -0.000264220 0.000551605 29 1 -0.000125029 0.000737515 0.000300449 30 1 -0.000224000 0.000007777 -0.000261346 31 1 -0.000163553 -0.000083454 0.000403340 32 1 -0.000032487 -0.000406363 -0.000109406 33 1 -0.000139793 0.000000273 0.000325912 34 1 -0.000170677 0.000086394 -0.000354149 35 1 0.000640460 0.000718253 -0.000067598 36 1 0.000062861 -0.000213488 -0.000350505 37 1 -0.000425709 0.000122777 -0.000518460 38 1 -0.000229894 0.000424359 -0.000332494 39 1 -0.000155551 0.000162513 0.000342662 40 1 -0.000047994 0.000060055 0.000518649 41 1 0.000539632 -0.000023403 -0.000037784 42 1 0.000068733 0.000434529 0.000009428 43 1 0.000039778 -0.000277630 0.000162212 44 1 0.000513863 0.000126945 0.000198710 45 1 -0.000001591 0.000138721 0.000492499 46 1 0.000189767 0.000399029 -0.000157817 47 1 -0.001425873 -0.000565709 -0.000540211 48 1 -0.000198958 0.000473955 -0.000220846 49 1 -0.000168940 0.000214758 0.000313782 50 1 0.000047022 -0.000428181 -0.000058589 51 1 0.000475563 0.000058349 0.000009526 52 1 0.000219549 -0.000160907 -0.000442674 53 1 -0.000433243 -0.000087918 0.000118904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637432 RMS 0.000417823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001969642 RMS 0.000438424 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 4 3 5 6 7 8 DE= 8.06D-05 DEPred=-1.22D-04 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.55D-01 DXMaxT set to 2.91D-01 ITU= -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00198 0.00230 0.00239 0.00270 0.00341 Eigenvalues --- 0.00440 0.00465 0.00602 0.00680 0.00765 Eigenvalues --- 0.00995 0.01169 0.01382 0.01647 0.01844 Eigenvalues --- 0.01881 0.02287 0.02762 0.02841 0.03140 Eigenvalues --- 0.03544 0.03751 0.03898 0.03935 0.04072 Eigenvalues --- 0.04105 0.04259 0.04423 0.04455 0.04605 Eigenvalues --- 0.04744 0.04817 0.04883 0.04950 0.05060 Eigenvalues --- 0.05135 0.05156 0.05174 0.05407 0.05485 Eigenvalues --- 0.05545 0.05571 0.05593 0.05595 0.05664 Eigenvalues --- 0.05732 0.05763 0.06046 0.06173 0.06351 Eigenvalues --- 0.06768 0.06864 0.07002 0.07514 0.07703 Eigenvalues --- 0.07745 0.07822 0.08122 0.08340 0.08685 Eigenvalues --- 0.08801 0.09181 0.09318 0.09442 0.09498 Eigenvalues --- 0.09933 0.10046 0.10374 0.10484 0.10888 Eigenvalues --- 0.10929 0.11031 0.11276 0.11969 0.12179 Eigenvalues --- 0.13064 0.13970 0.15446 0.15608 0.15809 Eigenvalues --- 0.15961 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16029 0.16070 0.16084 0.16269 0.17013 Eigenvalues --- 0.19199 0.19700 0.20143 0.20514 0.21239 Eigenvalues --- 0.21575 0.22874 0.23503 0.23897 0.24507 Eigenvalues --- 0.24851 0.24900 0.25707 0.26010 0.26196 Eigenvalues --- 0.26302 0.26679 0.27198 0.27350 0.27536 Eigenvalues --- 0.27737 0.27985 0.28098 0.28389 0.28487 Eigenvalues --- 0.28746 0.29144 0.29838 0.30414 0.31000 Eigenvalues --- 0.31200 0.31660 0.31820 0.31851 0.31884 Eigenvalues --- 0.31891 0.31918 0.31951 0.31976 0.32011 Eigenvalues --- 0.32043 0.32089 0.32160 0.32164 0.32187 Eigenvalues --- 0.32198 0.32208 0.32228 0.32231 0.32240 Eigenvalues --- 0.32251 0.32485 0.32608 0.32693 0.32734 Eigenvalues --- 0.32925 0.33102 0.33167 0.33662 0.33997 Eigenvalues --- 0.36369 0.54665 0.99442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.41095183D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.25920 0.46352 0.15563 0.12165 Iteration 1 RMS(Cart)= 0.02013002 RMS(Int)= 0.00009250 Iteration 2 RMS(Cart)= 0.00018822 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94905 -0.00045 -0.00072 0.00018 -0.00054 2.94851 R2 2.92616 0.00007 0.00017 -0.00005 0.00011 2.92627 R3 2.05937 0.00001 -0.00058 -0.00005 -0.00063 2.05874 R4 2.06674 -0.00061 -0.00136 0.00013 -0.00123 2.06551 R5 2.87617 0.00029 0.00197 -0.00050 0.00148 2.87765 R6 2.07378 -0.00036 -0.00096 0.00009 -0.00087 2.07291 R7 2.05964 -0.00026 -0.00116 0.00020 -0.00096 2.05868 R8 2.96971 0.00051 0.00043 0.00005 0.00047 2.97018 R9 2.96530 -0.00027 0.00058 -0.00101 -0.00043 2.96487 R10 2.07480 -0.00078 -0.00190 0.00020 -0.00170 2.07310 R11 2.53333 -0.00038 -0.00004 -0.00018 -0.00023 2.53310 R12 2.88199 0.00092 0.00087 0.00004 0.00090 2.88290 R13 2.83411 0.00045 0.00178 -0.00090 0.00088 2.83499 R14 2.05472 -0.00066 -0.00077 -0.00019 -0.00096 2.05375 R15 2.92861 -0.00005 -0.00032 0.00025 -0.00008 2.92854 R16 2.89519 0.00008 0.00044 -0.00025 0.00018 2.89537 R17 2.06983 -0.00034 -0.00075 -0.00004 -0.00080 2.06903 R18 2.07215 -0.00043 -0.00105 0.00006 -0.00099 2.07117 R19 2.06316 -0.00038 -0.00109 0.00006 -0.00103 2.06213 R20 2.07085 -0.00034 -0.00084 0.00000 -0.00083 2.07002 R21 2.07094 -0.00040 -0.00088 -0.00003 -0.00091 2.07002 R22 2.05902 -0.00096 -0.00157 0.00019 -0.00138 2.05765 R23 2.98467 0.00005 0.00186 -0.00009 0.00177 2.98644 R24 2.06204 -0.00027 -0.00093 -0.00005 -0.00098 2.06105 R25 2.06886 -0.00058 -0.00156 0.00030 -0.00126 2.06760 R26 3.00020 0.00057 0.00257 -0.00031 0.00227 3.00248 R27 2.97211 0.00003 0.00208 -0.00014 0.00194 2.97405 R28 2.07460 -0.00053 -0.00165 0.00015 -0.00150 2.07310 R29 2.91405 -0.00049 -0.00032 -0.00036 -0.00068 2.91337 R30 2.05977 -0.00026 -0.00079 -0.00009 -0.00088 2.05890 R31 2.07227 -0.00041 -0.00115 0.00018 -0.00097 2.07130 R32 2.91652 0.00122 0.00227 -0.00093 0.00135 2.91787 R33 2.31673 0.00018 0.00027 0.00022 0.00049 2.31722 R34 2.96597 -0.00016 0.00060 -0.00076 -0.00016 2.96581 R35 2.91832 -0.00049 -0.00044 -0.00038 -0.00083 2.91749 R36 2.90962 0.00017 0.00044 -0.00075 -0.00031 2.90931 R37 3.55072 0.00104 0.00279 -0.00063 0.00220 3.55293 R38 3.57833 -0.00030 0.00282 -0.00199 0.00087 3.57920 R39 2.88767 0.00021 -0.00097 0.00009 -0.00089 2.88678 R40 2.06777 -0.00050 -0.00078 -0.00030 -0.00108 2.06669 R41 2.07947 -0.00039 -0.00109 0.00014 -0.00095 2.07851 R42 2.88185 -0.00018 -0.00159 -0.00006 -0.00165 2.88020 R43 2.06650 -0.00033 -0.00087 0.00003 -0.00084 2.06567 R44 2.07334 -0.00053 -0.00117 -0.00002 -0.00118 2.07216 R45 2.07454 -0.00050 -0.00101 -0.00008 -0.00110 2.07344 R46 2.07507 -0.00043 -0.00115 0.00015 -0.00100 2.07407 R47 2.05278 -0.00162 -0.00197 0.00005 -0.00192 2.05086 R48 2.06948 -0.00044 -0.00122 0.00017 -0.00105 2.06843 R49 2.06982 -0.00038 -0.00090 -0.00001 -0.00092 2.06891 R50 3.46564 0.00020 -0.00081 0.00061 -0.00023 3.46542 R51 3.45768 -0.00018 0.00115 -0.00058 0.00055 3.45824 R52 2.87599 -0.00029 -0.00085 0.00041 -0.00050 2.87550 R53 2.07010 -0.00043 -0.00114 0.00012 -0.00101 2.06909 R54 2.06836 -0.00047 -0.00083 -0.00022 -0.00105 2.06731 R55 2.06911 -0.00050 -0.00101 -0.00013 -0.00114 2.06798 R56 2.06691 -0.00042 -0.00085 -0.00014 -0.00099 2.06591 A1 1.81157 0.00034 -0.00039 -0.00084 -0.00124 1.81033 A2 1.95084 0.00002 -0.00170 0.00019 -0.00151 1.94933 A3 1.94786 -0.00038 -0.00013 0.00018 0.00006 1.94793 A4 1.95380 -0.00023 -0.00019 0.00014 -0.00004 1.95375 A5 1.92085 0.00007 -0.00019 0.00117 0.00098 1.92183 A6 1.87963 0.00018 0.00245 -0.00078 0.00167 1.88130 A7 1.81296 -0.00002 0.00033 0.00008 0.00041 1.81337 A8 1.94401 -0.00022 0.00121 -0.00176 -0.00053 1.94347 A9 1.95576 -0.00003 -0.00207 0.00103 -0.00104 1.95472 A10 1.91532 0.00019 0.00260 -0.00092 0.00169 1.91701 A11 1.96585 0.00002 -0.00123 0.00085 -0.00038 1.96547 A12 1.87099 0.00006 -0.00069 0.00060 -0.00009 1.87090 A13 1.78684 0.00008 0.00064 -0.00092 -0.00028 1.78656 A14 1.95222 -0.00147 -0.00262 -0.00044 -0.00306 1.94916 A15 1.95577 0.00045 0.00231 -0.00057 0.00175 1.95751 A16 1.98754 0.00137 -0.00205 0.00169 -0.00036 1.98718 A17 1.92236 -0.00033 0.00267 -0.00097 0.00170 1.92406 A18 1.86123 -0.00007 -0.00076 0.00111 0.00034 1.86158 A19 2.21953 -0.00122 -0.00042 -0.00048 -0.00088 2.21865 A20 1.85989 0.00014 -0.00097 0.00097 0.00000 1.85989 A21 2.16340 0.00103 0.00234 -0.00137 0.00096 2.16437 A22 2.19492 -0.00122 -0.00115 0.00028 -0.00087 2.19405 A23 2.05644 0.00044 0.00009 0.00017 0.00025 2.05669 A24 2.02458 0.00076 0.00132 -0.00007 0.00124 2.02582 A25 1.67474 -0.00025 -0.00082 -0.00045 -0.00128 1.67346 A26 1.92960 -0.00004 0.00083 -0.00133 -0.00050 1.92910 A27 1.99634 0.00028 -0.00017 0.00100 0.00084 1.99717 A28 1.96164 0.00012 -0.00039 0.00069 0.00030 1.96194 A29 2.03946 0.00026 -0.00026 0.00063 0.00037 2.03983 A30 1.85992 -0.00034 0.00073 -0.00057 0.00016 1.86007 A31 1.91366 -0.00003 -0.00100 0.00080 -0.00020 1.91346 A32 1.92585 0.00003 -0.00012 -0.00004 -0.00016 1.92569 A33 1.98464 -0.00022 -0.00155 0.00056 -0.00099 1.98365 A34 1.88260 -0.00001 0.00002 -0.00005 -0.00003 1.88258 A35 1.87301 0.00014 0.00172 -0.00080 0.00092 1.87394 A36 1.88067 0.00010 0.00105 -0.00052 0.00053 1.88120 A37 1.91563 -0.00001 0.00010 0.00002 0.00013 1.91576 A38 1.93129 0.00001 -0.00047 0.00052 0.00006 1.93135 A39 1.98342 0.00007 -0.00154 0.00069 -0.00085 1.98256 A40 1.87647 -0.00006 -0.00019 -0.00004 -0.00023 1.87624 A41 1.87609 -0.00005 0.00158 -0.00103 0.00055 1.87664 A42 1.87703 0.00003 0.00063 -0.00024 0.00039 1.87743 A43 2.00611 0.00085 0.00328 0.00145 0.00473 2.01085 A44 1.91155 -0.00032 -0.00009 -0.00236 -0.00245 1.90910 A45 1.92715 0.00003 0.00244 -0.00066 0.00176 1.92891 A46 1.88131 -0.00101 -0.00244 -0.00052 -0.00296 1.87835 A47 1.87225 0.00019 -0.00376 0.00222 -0.00154 1.87071 A48 1.85924 0.00020 0.00021 -0.00016 0.00006 1.85931 A49 2.03583 0.00029 -0.00015 0.00060 0.00046 2.03629 A50 1.93003 -0.00114 -0.00338 -0.00149 -0.00487 1.92516 A51 1.85828 0.00092 0.00478 -0.00084 0.00394 1.86222 A52 2.04005 0.00044 0.00036 -0.00069 -0.00030 2.03975 A53 1.77885 -0.00038 0.00002 0.00109 0.00111 1.77996 A54 1.78413 0.00003 -0.00060 0.00181 0.00121 1.78534 A55 2.04757 -0.00142 -0.00425 0.00071 -0.00353 2.04404 A56 1.91691 0.00111 0.00104 0.00056 0.00161 1.91852 A57 1.85351 -0.00024 0.00176 -0.00108 0.00069 1.85420 A58 1.95180 0.00037 -0.00079 0.00098 0.00021 1.95201 A59 1.81520 0.00018 -0.00143 0.00046 -0.00098 1.81422 A60 1.86447 0.00000 0.00458 -0.00213 0.00247 1.86693 A61 2.17162 0.00136 0.00044 -0.00002 0.00043 2.17205 A62 2.05913 -0.00197 -0.00176 -0.00008 -0.00185 2.05729 A63 2.04473 0.00061 0.00062 -0.00026 0.00035 2.04508 A64 1.95914 0.00001 0.00090 -0.00055 0.00034 1.95948 A65 1.93618 -0.00015 0.00213 -0.00070 0.00146 1.93764 A66 1.90516 0.00023 -0.00151 0.00192 0.00042 1.90558 A67 1.84332 0.00009 -0.00200 -0.00002 -0.00203 1.84129 A68 1.99480 0.00027 -0.00043 0.00228 0.00186 1.99665 A69 1.81941 -0.00049 0.00105 -0.00331 -0.00226 1.81715 A70 1.94630 -0.00057 0.00269 0.00010 0.00284 1.94914 A71 1.99756 0.00001 0.00172 -0.00158 0.00013 1.99769 A72 1.87906 0.00045 -0.00544 0.00513 -0.00036 1.87871 A73 1.90993 0.00073 0.00125 -0.00049 0.00073 1.91066 A74 1.85788 -0.00023 0.00076 -0.00313 -0.00240 1.85548 A75 1.86582 -0.00042 -0.00142 -0.00007 -0.00137 1.86444 A76 1.95305 0.00033 0.00183 -0.00086 0.00099 1.95404 A77 1.90332 -0.00031 -0.00200 0.00043 -0.00157 1.90175 A78 1.89443 -0.00013 -0.00252 0.00115 -0.00138 1.89305 A79 1.94596 0.00018 0.00159 -0.00065 0.00093 1.94690 A80 1.90034 -0.00018 0.00152 -0.00071 0.00080 1.90114 A81 1.86392 0.00009 -0.00064 0.00076 0.00013 1.86405 A82 1.91200 0.00011 -0.00007 -0.00071 -0.00077 1.91123 A83 1.92290 -0.00007 -0.00036 0.00065 0.00029 1.92319 A84 1.91204 0.00003 -0.00019 0.00015 -0.00005 1.91199 A85 1.93488 0.00008 -0.00019 0.00021 0.00002 1.93490 A86 1.90831 -0.00023 -0.00144 0.00072 -0.00072 1.90759 A87 1.87324 0.00007 0.00227 -0.00100 0.00126 1.87451 A88 2.02680 -0.00008 -0.00074 0.00032 -0.00040 2.02640 A89 1.89358 -0.00003 -0.00195 0.00084 -0.00112 1.89246 A90 1.86612 -0.00008 0.00000 -0.00021 -0.00021 1.86590 A91 1.93667 0.00008 -0.00043 0.00036 -0.00007 1.93660 A92 1.88248 0.00011 0.00276 -0.00114 0.00161 1.88409 A93 1.84872 0.00000 0.00057 -0.00028 0.00029 1.84901 A94 1.98247 0.00031 -0.00108 0.00144 0.00036 1.98283 A95 1.91295 -0.00049 -0.00279 0.00076 -0.00204 1.91092 A96 1.93347 -0.00021 -0.00080 -0.00001 -0.00081 1.93266 A97 1.87458 0.00015 0.00247 -0.00108 0.00140 1.87597 A98 1.88735 0.00002 0.00114 -0.00061 0.00053 1.88789 A99 1.86870 0.00023 0.00133 -0.00066 0.00067 1.86937 A100 1.69515 -0.00004 -0.00428 0.00263 -0.00140 1.69375 A101 1.71591 0.00045 0.00263 -0.00099 0.00190 1.71781 A102 1.88482 0.00005 0.00043 -0.00103 -0.00053 1.88429 A103 1.86497 0.00003 0.00047 -0.00059 -0.00014 1.86483 A104 1.93336 -0.00006 -0.00180 0.00117 -0.00065 1.93272 A105 1.94844 -0.00008 0.00020 0.00019 0.00036 1.94880 A106 1.93374 0.00001 -0.00014 0.00034 0.00020 1.93394 A107 1.89760 0.00006 0.00081 -0.00009 0.00073 1.89833 A108 1.86497 -0.00006 0.00034 0.00021 0.00061 1.86558 A109 1.87369 -0.00007 -0.00152 0.00026 -0.00128 1.87241 A110 1.92667 0.00007 0.00013 0.00030 0.00040 1.92708 A111 1.95200 0.00007 -0.00038 0.00004 -0.00037 1.95163 A112 1.94085 0.00005 0.00030 0.00008 0.00038 1.94123 A113 1.90432 -0.00006 0.00104 -0.00084 0.00021 1.90453 D1 0.10834 0.00009 -0.00131 0.00652 0.00522 0.11356 D2 2.16882 0.00019 0.00255 0.00463 0.00718 2.17600 D3 -2.01848 0.00009 0.00109 0.00489 0.00598 -2.01250 D4 2.21718 0.00002 -0.00266 0.00628 0.00362 2.22080 D5 -2.00553 0.00013 0.00120 0.00438 0.00558 -1.99995 D6 0.09036 0.00002 -0.00026 0.00464 0.00438 0.09474 D7 -1.95976 -0.00001 -0.00079 0.00554 0.00475 -1.95500 D8 0.10072 0.00010 0.00307 0.00365 0.00672 0.10744 D9 2.19661 -0.00001 0.00161 0.00391 0.00552 2.20213 D10 -0.62125 -0.00004 0.00011 -0.00557 -0.00546 -0.62671 D11 1.51349 0.00089 -0.00328 -0.00435 -0.00763 1.50587 D12 -2.68058 0.00009 -0.00448 -0.00363 -0.00811 -2.68869 D13 -2.72810 -0.00015 0.00249 -0.00536 -0.00287 -2.73096 D14 -0.59335 0.00078 -0.00090 -0.00413 -0.00503 -0.59839 D15 1.49576 -0.00002 -0.00210 -0.00342 -0.00552 1.49024 D16 1.46537 -0.00026 -0.00035 -0.00525 -0.00560 1.45977 D17 -2.68307 0.00066 -0.00374 -0.00403 -0.00777 -2.69084 D18 -0.59396 -0.00013 -0.00494 -0.00332 -0.00825 -0.60221 D19 -2.37954 -0.00023 -0.00210 -0.00188 -0.00398 -2.38353 D20 0.46694 -0.00019 0.00174 -0.00521 -0.00347 0.46346 D21 1.82345 -0.00005 -0.00497 0.00057 -0.00440 1.81905 D22 -1.61326 -0.00001 -0.00113 -0.00276 -0.00389 -1.61715 D23 -0.25945 -0.00026 -0.00507 -0.00012 -0.00519 -0.26464 D24 2.58703 -0.00022 -0.00123 -0.00345 -0.00468 2.58235 D25 0.87310 -0.00037 0.00098 0.00222 0.00320 0.87630 D26 -1.16246 -0.00036 0.00155 0.00208 0.00362 -1.15884 D27 3.02136 -0.00009 0.00009 0.00311 0.00321 3.02456 D28 -1.23745 0.00065 0.00479 0.00248 0.00727 -1.23018 D29 3.01017 0.00065 0.00537 0.00233 0.00770 3.01787 D30 0.91081 0.00092 0.00391 0.00337 0.00728 0.91809 D31 2.95601 0.00005 0.00524 0.00061 0.00586 2.96186 D32 0.92044 0.00005 0.00582 0.00046 0.00628 0.92672 D33 -1.17892 0.00032 0.00436 0.00150 0.00586 -1.17306 D34 -0.68772 0.00028 0.00721 -0.00036 0.00685 -0.68087 D35 -2.94160 -0.00007 0.01107 -0.00293 0.00814 -2.93345 D36 1.33161 -0.00048 0.00423 -0.00015 0.00409 1.33571 D37 1.32770 0.00027 0.00492 -0.00073 0.00418 1.33188 D38 -0.92617 -0.00007 0.00878 -0.00331 0.00547 -0.92070 D39 -2.93615 -0.00048 0.00194 -0.00052 0.00142 -2.93473 D40 -2.83154 0.00066 0.00646 -0.00012 0.00634 -2.82520 D41 1.19778 0.00032 0.01032 -0.00269 0.00763 1.20541 D42 -0.81220 -0.00009 0.00348 0.00010 0.00358 -0.80862 D43 0.10456 -0.00060 -0.00019 -0.00536 -0.00555 0.09901 D44 3.11140 -0.00066 0.00237 -0.00193 0.00044 3.11184 D45 -2.69427 -0.00042 -0.00404 -0.00188 -0.00592 -2.70019 D46 0.31257 -0.00048 -0.00148 0.00155 0.00007 0.31264 D47 -0.82672 0.00035 -0.00108 0.00180 0.00073 -0.82599 D48 1.18286 0.00021 -0.00068 0.00029 -0.00039 1.18247 D49 -2.94207 0.00006 -0.00022 0.00062 0.00040 -2.94166 D50 2.03170 -0.00008 0.00206 -0.00123 0.00083 2.03253 D51 -2.24191 -0.00022 0.00246 -0.00274 -0.00028 -2.24219 D52 -0.08365 -0.00037 0.00292 -0.00241 0.00051 -0.08314 D53 1.68229 -0.00134 -0.00385 -0.00251 -0.00636 1.67593 D54 -0.43821 -0.00038 -0.00290 -0.00104 -0.00394 -0.44215 D55 -2.48030 -0.00045 -0.00454 0.00096 -0.00358 -2.48388 D56 -1.32672 -0.00127 -0.00629 -0.00590 -0.01219 -1.33891 D57 2.83596 -0.00030 -0.00534 -0.00443 -0.00977 2.82619 D58 0.79387 -0.00038 -0.00698 -0.00243 -0.00941 0.78446 D59 -3.12846 -0.00013 -0.00988 0.00424 -0.00564 -3.13410 D60 -1.05728 -0.00015 -0.01054 0.00465 -0.00589 -1.06318 D61 1.05808 -0.00014 -0.01034 0.00433 -0.00601 1.05207 D62 1.30598 0.00012 -0.00914 0.00515 -0.00400 1.30199 D63 -2.90603 0.00011 -0.00980 0.00555 -0.00425 -2.91028 D64 -0.79066 0.00012 -0.00960 0.00523 -0.00437 -0.79503 D65 -0.94928 -0.00004 -0.00908 0.00427 -0.00481 -0.95409 D66 1.12189 -0.00005 -0.00974 0.00467 -0.00507 1.11682 D67 -3.04593 -0.00005 -0.00954 0.00436 -0.00519 -3.05111 D68 1.15353 -0.00001 -0.00483 0.00573 0.00090 1.15443 D69 -3.06147 -0.00008 -0.00529 0.00602 0.00073 -3.06074 D70 -0.94766 0.00002 -0.00590 0.00658 0.00068 -0.94697 D71 3.08954 0.00005 -0.00621 0.00629 0.00008 3.08962 D72 -1.12546 -0.00003 -0.00667 0.00658 -0.00009 -1.12555 D73 0.98835 0.00007 -0.00728 0.00714 -0.00014 0.98821 D74 -0.98420 0.00011 -0.00631 0.00720 0.00089 -0.98331 D75 1.08398 0.00004 -0.00677 0.00749 0.00072 1.08470 D76 -3.08539 0.00014 -0.00738 0.00805 0.00067 -3.08472 D77 -0.25337 0.00023 -0.00433 0.00318 -0.00114 -0.25452 D78 -2.64082 0.00053 -0.00098 0.00529 0.00431 -2.63651 D79 1.71734 0.00054 -0.00117 0.00429 0.00312 1.72046 D80 1.88349 -0.00037 -0.00407 0.00071 -0.00336 1.88014 D81 -0.50395 -0.00008 -0.00072 0.00282 0.00210 -0.50186 D82 -2.42898 -0.00007 -0.00092 0.00182 0.00091 -2.42807 D83 -2.40356 -0.00054 -0.00684 0.00137 -0.00547 -2.40903 D84 1.49219 -0.00024 -0.00349 0.00348 -0.00002 1.49217 D85 -0.43284 -0.00023 -0.00368 0.00248 -0.00120 -0.43405 D86 -0.91771 0.00087 0.01414 0.00010 0.01424 -0.90347 D87 -2.97541 0.00086 0.01464 0.00095 0.01560 -2.95980 D88 1.31256 0.00141 0.01306 0.00421 0.01728 1.32983 D89 1.42203 -0.00013 0.00894 -0.00244 0.00649 1.42852 D90 -0.63567 -0.00014 0.00945 -0.00159 0.00786 -0.62781 D91 -2.63089 0.00041 0.00787 0.00167 0.00953 -2.62136 D92 -2.93316 -0.00014 0.00839 0.00012 0.00851 -2.92466 D93 1.29233 -0.00016 0.00890 0.00097 0.00987 1.30220 D94 -0.70289 0.00039 0.00732 0.00423 0.01155 -0.69135 D95 3.14005 -0.00053 -0.01651 0.00066 -0.01584 3.12420 D96 0.96022 -0.00106 -0.02185 0.00251 -0.01930 0.94092 D97 -1.11123 -0.00085 -0.01737 0.00000 -0.01740 -1.12863 D98 0.75461 -0.00017 -0.01290 0.00217 -0.01073 0.74387 D99 -1.42522 -0.00070 -0.01825 0.00401 -0.01419 -1.43941 D100 2.78652 -0.00048 -0.01377 0.00151 -0.01229 2.77423 D101 -1.17035 0.00008 -0.01270 0.00002 -0.01269 -1.18304 D102 2.93301 -0.00045 -0.01804 0.00187 -0.01614 2.91687 D103 0.86156 -0.00023 -0.01357 -0.00063 -0.01424 0.84732 D104 -2.09497 -0.00116 -0.01843 -0.00189 -0.02032 -2.11529 D105 1.18373 -0.00120 -0.01257 0.00134 -0.01123 1.17251 D106 0.14231 -0.00048 -0.02155 0.00053 -0.02102 0.12129 D107 -2.86217 -0.00053 -0.01568 0.00376 -0.01192 -2.87410 D108 2.14796 -0.00021 -0.01733 -0.00125 -0.01858 2.12938 D109 -0.85652 -0.00026 -0.01147 0.00198 -0.00949 -0.86601 D110 2.31047 -0.00011 -0.00164 -0.00161 -0.00325 2.30722 D111 -1.86069 -0.00024 0.00020 -0.00279 -0.00258 -1.86327 D112 0.12868 -0.00065 0.00001 -0.00564 -0.00563 0.12306 D113 -0.96720 -0.00025 -0.00764 -0.00480 -0.01244 -0.97964 D114 1.14483 -0.00038 -0.00580 -0.00598 -0.01177 1.13306 D115 3.13420 -0.00079 -0.00598 -0.00883 -0.01482 3.11938 D116 0.75633 -0.00003 -0.00123 0.00151 0.00028 0.75662 D117 2.95108 -0.00001 -0.00401 0.00295 -0.00106 2.95001 D118 -1.34527 -0.00006 -0.00429 0.00292 -0.00137 -1.34664 D119 -1.37055 0.00000 -0.00228 0.00259 0.00031 -1.37024 D120 0.82419 0.00001 -0.00507 0.00402 -0.00104 0.82315 D121 2.81103 -0.00004 -0.00534 0.00400 -0.00134 2.80969 D122 2.80470 -0.00011 -0.00137 0.00157 0.00021 2.80491 D123 -1.28374 -0.00009 -0.00415 0.00301 -0.00114 -1.28488 D124 0.70310 -0.00014 -0.00443 0.00299 -0.00145 0.70166 D125 -1.14860 -0.00023 0.00318 -0.00384 -0.00066 -1.14926 D126 0.94810 -0.00018 0.00364 -0.00372 -0.00008 0.94802 D127 3.00638 -0.00032 0.00307 -0.00408 -0.00100 3.00538 D128 1.06146 0.00018 0.00282 -0.00125 0.00158 1.06304 D129 -3.12503 0.00023 0.00328 -0.00113 0.00216 -3.12287 D130 -1.06674 0.00008 0.00271 -0.00148 0.00123 -1.06551 D131 3.06490 0.00011 0.00086 -0.00219 -0.00134 3.06356 D132 -1.12159 0.00016 0.00131 -0.00207 -0.00076 -1.12235 D133 0.93670 0.00001 0.00074 -0.00242 -0.00169 0.93501 D134 -0.96529 0.00026 0.00708 -0.00168 0.00539 -0.95989 D135 -3.12644 0.00003 0.00523 -0.00057 0.00465 -3.12180 D136 1.13227 0.00016 0.00844 -0.00233 0.00610 1.13837 D137 1.26267 0.00041 0.01236 -0.00406 0.00826 1.27092 D138 -0.89849 0.00017 0.01051 -0.00295 0.00752 -0.89098 D139 -2.92296 0.00031 0.01372 -0.00471 0.00896 -2.91400 D140 -3.01007 0.00016 0.01172 -0.00603 0.00574 -3.00433 D141 1.11196 -0.00007 0.00987 -0.00492 0.00500 1.11695 D142 -0.91251 0.00006 0.01308 -0.00669 0.00645 -0.90607 D143 -2.33750 -0.00039 -0.01908 0.00696 -0.01215 -2.34965 D144 1.74677 -0.00024 -0.02506 0.00844 -0.01665 1.73013 D145 -0.25859 -0.00012 -0.02582 0.01239 -0.01347 -0.27206 D146 1.98816 0.00016 0.02481 -0.01180 0.01298 2.00114 D147 -2.20602 -0.00039 0.02554 -0.01068 0.01483 -2.19119 D148 -0.16594 0.00014 0.02666 -0.01281 0.01383 -0.15211 D149 1.07666 0.00015 0.00057 0.00066 0.00124 1.07790 D150 -1.05633 0.00002 0.00109 0.00045 0.00153 -1.05480 D151 -3.11327 -0.00005 -0.00135 0.00120 -0.00015 -3.11343 D152 -3.06950 0.00012 0.00046 0.00013 0.00059 -3.06890 D153 1.08069 -0.00001 0.00098 -0.00009 0.00089 1.08158 D154 -0.97625 -0.00008 -0.00146 0.00066 -0.00080 -0.97705 D155 -1.01743 0.00022 0.00157 0.00023 0.00180 -1.01563 D156 3.13276 0.00009 0.00209 0.00001 0.00209 3.13485 D157 1.07582 0.00002 -0.00035 0.00076 0.00041 1.07622 D158 -0.98500 -0.00001 -0.00300 -0.00115 -0.00417 -0.98917 D159 3.12541 0.00003 0.00063 -0.00287 -0.00225 3.12317 D160 1.10778 -0.00008 -0.00142 -0.00206 -0.00349 1.10429 D161 1.14082 0.00003 -0.00362 -0.00067 -0.00430 1.13651 D162 -1.03195 0.00007 0.00000 -0.00239 -0.00239 -1.03434 D163 -3.04959 -0.00004 -0.00205 -0.00159 -0.00363 -3.05322 D164 -3.08053 0.00003 -0.00184 -0.00134 -0.00319 -3.08372 D165 1.02989 0.00006 0.00178 -0.00305 -0.00127 1.02861 D166 -0.98775 -0.00005 -0.00027 -0.00225 -0.00252 -0.99026 D167 0.71584 0.00014 0.01735 -0.00857 0.00881 0.72465 D168 2.81426 0.00008 0.01808 -0.00923 0.00887 2.82313 D169 -1.40466 0.00013 0.01835 -0.00905 0.00930 -1.39536 D170 0.64559 -0.00002 -0.01782 0.00882 -0.00895 0.63664 D171 2.74225 -0.00001 -0.01889 0.00912 -0.00974 2.73250 D172 -1.46711 -0.00009 -0.01846 0.00842 -0.01003 -1.47715 D173 -0.90308 0.00001 -0.00004 0.00032 0.00026 -0.90282 D174 -2.94873 0.00010 0.00179 -0.00014 0.00165 -2.94708 D175 1.20059 0.00008 0.00050 0.00086 0.00136 1.20195 D176 -2.94827 -0.00001 -0.00099 0.00157 0.00056 -2.94771 D177 1.28927 0.00008 0.00085 0.00111 0.00194 1.29121 D178 -0.84460 0.00007 -0.00045 0.00211 0.00166 -0.84294 D179 1.21718 -0.00003 -0.00207 0.00132 -0.00075 1.21643 D180 -0.82846 0.00006 -0.00023 0.00085 0.00063 -0.82783 D181 -2.96233 0.00004 -0.00153 0.00186 0.00035 -2.96198 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.078380 0.001800 NO RMS Displacement 0.020102 0.001200 NO Predicted change in Energy=-1.863997D-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 -2.701406 -1.042901 -1.811401 2 6 0 -1.794266 -1.795454 -0.789026 3 6 0 -3.336566 0.093077 -0.972338 4 6 0 -2.121135 -1.136455 0.544298 5 6 0 -1.254316 -0.763304 1.496250 6 6 0 -3.542709 -0.595799 0.425287 7 6 0 -4.598107 -1.726037 0.323709 8 6 0 -4.019381 0.349009 1.533279 9 6 0 0.241089 -0.813521 1.387268 10 6 0 0.930340 0.540880 0.953608 11 6 0 -2.415844 1.362545 -0.924447 12 6 0 -0.897390 1.125081 -0.803131 13 6 0 -0.018562 1.661824 0.347400 14 6 0 2.270018 0.248948 0.181021 15 6 0 2.956286 1.548247 -0.278368 16 6 0 2.023948 2.421256 -1.116350 17 6 0 0.820280 2.832343 -0.276598 18 6 0 -0.807109 2.332670 1.492693 19 8 0 -0.321142 0.603375 -1.751485 20 16 0 2.085914 -0.914552 -1.284330 21 16 0 3.463070 -0.582411 1.394623 22 6 0 3.542982 -1.966881 -0.920396 23 6 0 3.578042 -2.217141 0.580122 24 1 0 -2.125866 -0.655571 -2.651404 25 1 0 -3.481475 -1.694597 -2.213242 26 1 0 -2.040931 -2.863461 -0.746759 27 1 0 -0.738518 -1.718711 -1.046544 28 1 0 -4.301117 0.419334 -1.380618 29 1 0 -1.652534 -0.277298 2.383015 30 1 0 -4.735667 -2.190247 1.305723 31 1 0 -5.564418 -1.317423 0.006656 32 1 0 -4.325494 -2.518061 -0.375696 33 1 0 -5.029497 0.706661 1.305973 34 1 0 -4.063725 -0.174115 2.494682 35 1 0 -3.383660 1.223324 1.663855 36 1 0 0.525714 -1.576072 0.661287 37 1 0 0.685391 -1.111175 2.341789 38 1 0 1.290304 1.019735 1.872635 39 1 0 -2.779370 2.056485 -0.167246 40 1 0 -2.528781 1.859851 -1.894671 41 1 0 3.868372 1.294072 -0.825681 42 1 0 3.267272 2.112038 0.613380 43 1 0 1.707192 1.882382 -2.013098 44 1 0 2.559813 3.319478 -1.445653 45 1 0 0.142871 3.476838 -0.850737 46 1 0 1.183732 3.445001 0.558369 47 1 0 -1.506193 1.666224 1.987607 48 1 0 -0.108399 2.698816 2.251521 49 1 0 -1.364834 3.199415 1.123475 50 1 0 3.410727 -2.897285 -1.482264 51 1 0 4.464547 -1.481605 -1.255057 52 1 0 4.522604 -2.671396 0.894773 53 1 0 2.750181 -2.858537 0.893841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4180866 0.1782913 0.1624943 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 2573.4533120944 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 = 2573.3711402522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000951 -0.000816 -0.000723 Ang= -0.17 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= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2901 814. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2885 814. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88530666 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000285174 0.000032634 -0.000046897 2 6 0.000132435 0.000300212 0.000162284 3 6 0.000214384 0.000143106 -0.000214681 4 6 -0.000098738 -0.000222078 -0.000145885 5 6 0.000202585 -0.000224429 -0.000089152 6 6 0.000123782 -0.000112565 0.000034766 7 6 0.000155736 0.000146624 0.000026773 8 6 -0.000009074 -0.000162129 0.000019513 9 6 -0.000079114 0.000194126 0.000204275 10 6 0.000098965 -0.000317837 0.000346937 11 6 0.000179005 0.000246501 -0.000063409 12 6 -0.000260863 -0.000529521 -0.000852040 13 6 0.000053752 -0.000115765 0.000124792 14 6 -0.000101406 -0.000262940 0.000234208 15 6 -0.000244699 -0.000100222 -0.000093838 16 6 -0.000095219 -0.000066987 -0.000187525 17 6 -0.000383061 -0.000126547 -0.000058776 18 6 0.000397674 0.000097167 0.000146205 19 8 0.000312349 0.000425749 0.000130012 20 16 -0.000047344 0.000418015 0.000092075 21 16 0.000002637 0.000100838 -0.000228239 22 6 -0.000165325 0.000087353 0.000111921 23 6 0.000145356 0.000005589 0.000025393 24 1 -0.000063493 -0.000015095 0.000050256 25 1 -0.000099050 -0.000171413 0.000090249 26 1 -0.000118015 0.000035609 -0.000052863 27 1 0.000220275 0.000015808 -0.000103736 28 1 -0.000145949 -0.000077688 0.000154317 29 1 -0.000031748 -0.000046403 -0.000094386 30 1 -0.000029515 -0.000028644 -0.000052569 31 1 -0.000046968 -0.000043678 0.000096525 32 1 0.000024570 -0.000155254 0.000010738 33 1 -0.000034693 -0.000018916 0.000074690 34 1 -0.000042315 0.000015635 -0.000088950 35 1 -0.000108511 0.000063825 0.000070061 36 1 0.000031516 -0.000063687 -0.000054648 37 1 -0.000130284 -0.000042725 -0.000148150 38 1 -0.000099198 0.000171829 -0.000096883 39 1 -0.000012729 -0.000021304 0.000195915 40 1 -0.000061833 -0.000003018 0.000133452 41 1 0.000140452 0.000017122 0.000009975 42 1 0.000029088 0.000119137 0.000010392 43 1 0.000007736 -0.000123486 0.000064060 44 1 0.000115254 -0.000005266 0.000044901 45 1 0.000017916 0.000065635 0.000127601 46 1 0.000041547 0.000106828 -0.000051007 47 1 0.000084957 0.000118497 0.000005759 48 1 -0.000047972 0.000178647 -0.000039779 49 1 0.000002972 0.000111097 0.000055807 50 1 0.000029802 -0.000110652 -0.000010748 51 1 0.000132729 0.000005056 -0.000029611 52 1 0.000045377 -0.000051808 -0.000088083 53 1 -0.000100560 -0.000002578 0.000038005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852040 RMS 0.000159233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529573 RMS 0.000114651 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 4 3 5 6 7 8 9 DE= -1.61D-04 DEPred=-1.86D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 4.8896D-01 3.0061D-01 Trust test= 8.64D-01 RLast= 1.00D-01 DXMaxT set to 3.01D-01 ITU= 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00243 0.00294 0.00341 Eigenvalues --- 0.00456 0.00508 0.00640 0.00685 0.00770 Eigenvalues --- 0.00993 0.01333 0.01385 0.01713 0.01841 Eigenvalues --- 0.02084 0.02281 0.02785 0.02919 0.03173 Eigenvalues --- 0.03550 0.03755 0.03902 0.04070 0.04097 Eigenvalues --- 0.04152 0.04292 0.04416 0.04555 0.04623 Eigenvalues --- 0.04757 0.04821 0.04945 0.05011 0.05138 Eigenvalues --- 0.05161 0.05173 0.05211 0.05410 0.05508 Eigenvalues --- 0.05566 0.05585 0.05598 0.05614 0.05670 Eigenvalues --- 0.05773 0.05838 0.06132 0.06203 0.06537 Eigenvalues --- 0.06819 0.06857 0.06866 0.07648 0.07748 Eigenvalues --- 0.07814 0.08072 0.08133 0.08220 0.08768 Eigenvalues --- 0.08834 0.09117 0.09302 0.09492 0.09571 Eigenvalues --- 0.09920 0.10024 0.10376 0.10495 0.10895 Eigenvalues --- 0.10932 0.11130 0.11263 0.11952 0.12169 Eigenvalues --- 0.13050 0.13908 0.15506 0.15650 0.15880 Eigenvalues --- 0.15980 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16065 0.16101 0.16471 0.17046 Eigenvalues --- 0.19154 0.19900 0.20275 0.20531 0.21288 Eigenvalues --- 0.21797 0.23020 0.23510 0.23895 0.24557 Eigenvalues --- 0.24878 0.25593 0.25774 0.26070 0.26231 Eigenvalues --- 0.26523 0.26758 0.27211 0.27366 0.27677 Eigenvalues --- 0.27877 0.28065 0.28203 0.28407 0.28558 Eigenvalues --- 0.29078 0.29299 0.29889 0.30411 0.30858 Eigenvalues --- 0.31177 0.31709 0.31768 0.31847 0.31859 Eigenvalues --- 0.31888 0.31922 0.31954 0.31977 0.32023 Eigenvalues --- 0.32070 0.32100 0.32138 0.32166 0.32169 Eigenvalues --- 0.32200 0.32216 0.32218 0.32232 0.32240 Eigenvalues --- 0.32246 0.32472 0.32622 0.32682 0.32753 Eigenvalues --- 0.32878 0.33008 0.33144 0.33627 0.33796 Eigenvalues --- 0.37454 0.54681 0.99277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.18877252D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42809 0.12481 0.21885 0.12297 0.10528 Iteration 1 RMS(Cart)= 0.00766438 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00002330 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94851 0.00004 -0.00037 -0.00021 -0.00057 2.94794 R2 2.92627 0.00011 0.00010 0.00030 0.00040 2.92667 R3 2.05874 0.00004 -0.00005 -0.00006 -0.00011 2.05863 R4 2.06551 -0.00022 -0.00025 -0.00034 -0.00059 2.06492 R5 2.87765 0.00023 0.00061 -0.00020 0.00041 2.87806 R6 2.07291 -0.00005 -0.00018 -0.00008 -0.00026 2.07265 R7 2.05868 -0.00024 -0.00029 -0.00031 -0.00059 2.05809 R8 2.97018 -0.00001 0.00011 0.00053 0.00064 2.97082 R9 2.96487 -0.00031 0.00078 -0.00104 -0.00026 2.96461 R10 2.07310 -0.00021 -0.00042 -0.00033 -0.00075 2.07235 R11 2.53310 0.00003 0.00005 -0.00018 -0.00014 2.53296 R12 2.88290 -0.00013 0.00008 -0.00004 0.00003 2.88293 R13 2.83499 0.00020 0.00072 -0.00046 0.00025 2.83524 R14 2.05375 0.00001 -0.00001 -0.00025 -0.00026 2.05350 R15 2.92854 0.00003 -0.00020 0.00027 0.00006 2.92860 R16 2.89537 -0.00003 0.00025 -0.00023 0.00002 2.89539 R17 2.06903 -0.00006 -0.00006 -0.00020 -0.00026 2.06876 R18 2.07117 -0.00011 -0.00018 -0.00020 -0.00039 2.07078 R19 2.06213 -0.00014 -0.00020 -0.00025 -0.00044 2.06168 R20 2.07002 -0.00008 -0.00011 -0.00020 -0.00030 2.06972 R21 2.07002 -0.00010 -0.00010 -0.00026 -0.00036 2.06967 R22 2.05765 0.00001 -0.00032 0.00000 -0.00032 2.05733 R23 2.98644 -0.00016 0.00028 -0.00020 0.00008 2.98652 R24 2.06105 -0.00007 -0.00014 -0.00025 -0.00038 2.06067 R25 2.06760 -0.00014 -0.00037 -0.00009 -0.00047 2.06713 R26 3.00248 0.00009 0.00034 0.00002 0.00036 3.00284 R27 2.97405 0.00015 0.00038 0.00041 0.00079 2.97484 R28 2.07310 -0.00020 -0.00033 -0.00034 -0.00067 2.07243 R29 2.91337 -0.00031 0.00018 -0.00069 -0.00051 2.91287 R30 2.05890 -0.00001 -0.00008 -0.00017 -0.00025 2.05865 R31 2.07130 -0.00009 -0.00023 -0.00007 -0.00030 2.07100 R32 2.91787 0.00014 0.00096 -0.00040 0.00055 2.91842 R33 2.31722 0.00011 -0.00009 0.00025 0.00017 2.31739 R34 2.96581 0.00027 0.00049 -0.00051 -0.00002 2.96579 R35 2.91749 -0.00006 0.00013 -0.00053 -0.00040 2.91709 R36 2.90931 0.00013 0.00035 -0.00001 0.00034 2.90965 R37 3.55293 0.00039 0.00062 0.00067 0.00131 3.55424 R38 3.57920 -0.00024 0.00126 -0.00184 -0.00056 3.57865 R39 2.88678 0.00005 -0.00013 0.00029 0.00016 2.88693 R40 2.06669 -0.00012 0.00006 -0.00053 -0.00047 2.06622 R41 2.07851 -0.00010 -0.00023 -0.00013 -0.00036 2.07816 R42 2.88020 -0.00010 -0.00014 -0.00029 -0.00043 2.87977 R43 2.06567 -0.00015 -0.00014 -0.00025 -0.00039 2.06528 R44 2.07216 -0.00010 -0.00016 -0.00029 -0.00045 2.07171 R45 2.07344 -0.00013 -0.00010 -0.00035 -0.00046 2.07299 R46 2.07407 -0.00011 -0.00023 -0.00014 -0.00037 2.07370 R47 2.05086 0.00012 -0.00030 -0.00004 -0.00035 2.05051 R48 2.06843 -0.00015 -0.00026 -0.00018 -0.00045 2.06799 R49 2.06891 -0.00009 -0.00012 -0.00023 -0.00034 2.06856 R50 3.46542 0.00004 -0.00050 0.00055 0.00004 3.46545 R51 3.45824 -0.00009 0.00048 -0.00059 -0.00012 3.45812 R52 2.87550 -0.00002 -0.00025 0.00011 -0.00017 2.87533 R53 2.06909 -0.00011 -0.00022 -0.00016 -0.00038 2.06871 R54 2.06731 -0.00012 0.00001 -0.00046 -0.00046 2.06685 R55 2.06798 -0.00010 -0.00008 -0.00036 -0.00044 2.06754 R56 2.06591 -0.00009 -0.00002 -0.00035 -0.00038 2.06554 A1 1.81033 -0.00001 0.00040 -0.00009 0.00031 1.81064 A2 1.94933 0.00000 -0.00029 -0.00006 -0.00035 1.94898 A3 1.94793 -0.00004 -0.00029 -0.00044 -0.00073 1.94720 A4 1.95375 0.00006 0.00004 0.00040 0.00044 1.95419 A5 1.92183 -0.00003 -0.00064 0.00061 -0.00003 1.92180 A6 1.88130 0.00002 0.00071 -0.00038 0.00034 1.88164 A7 1.81337 -0.00005 0.00007 0.00013 0.00020 1.81357 A8 1.94347 0.00002 0.00099 -0.00127 -0.00028 1.94320 A9 1.95472 -0.00006 -0.00089 0.00015 -0.00074 1.95398 A10 1.91701 0.00015 0.00092 0.00034 0.00126 1.91828 A11 1.96547 -0.00003 -0.00056 0.00027 -0.00029 1.96518 A12 1.87090 -0.00002 -0.00046 0.00034 -0.00012 1.87078 A13 1.78656 0.00010 0.00074 0.00084 0.00159 1.78815 A14 1.94916 0.00003 0.00017 -0.00045 -0.00029 1.94887 A15 1.95751 0.00005 0.00040 -0.00040 0.00001 1.95752 A16 1.98718 -0.00021 -0.00107 0.00065 -0.00042 1.98676 A17 1.92406 0.00006 0.00073 -0.00068 0.00004 1.92411 A18 1.86158 -0.00003 -0.00089 0.00003 -0.00086 1.86071 A19 2.21865 0.00017 0.00015 -0.00029 -0.00013 2.21852 A20 1.85989 0.00005 -0.00044 0.00123 0.00079 1.86068 A21 2.16437 -0.00021 0.00091 -0.00149 -0.00059 2.16378 A22 2.19405 0.00028 -0.00044 0.00013 -0.00031 2.19374 A23 2.05669 -0.00016 -0.00003 -0.00003 -0.00006 2.05663 A24 2.02582 -0.00012 0.00025 -0.00006 0.00019 2.02601 A25 1.67346 0.00001 0.00016 -0.00017 -0.00001 1.67345 A26 1.92910 0.00003 0.00093 -0.00054 0.00039 1.92949 A27 1.99717 -0.00003 -0.00057 0.00044 -0.00013 1.99705 A28 1.96194 -0.00001 -0.00045 0.00083 0.00038 1.96233 A29 2.03983 -0.00008 -0.00047 -0.00047 -0.00094 2.03889 A30 1.86007 0.00008 0.00042 -0.00010 0.00032 1.86040 A31 1.91346 -0.00002 -0.00052 0.00054 0.00002 1.91348 A32 1.92569 -0.00002 0.00000 -0.00012 -0.00012 1.92557 A33 1.98365 -0.00004 -0.00053 0.00023 -0.00030 1.98334 A34 1.88258 0.00001 0.00003 -0.00008 -0.00005 1.88253 A35 1.87394 0.00003 0.00067 -0.00046 0.00021 1.87414 A36 1.88120 0.00004 0.00041 -0.00015 0.00026 1.88147 A37 1.91576 0.00006 0.00007 0.00030 0.00037 1.91613 A38 1.93135 0.00002 -0.00030 0.00042 0.00012 1.93147 A39 1.98256 -0.00019 -0.00067 -0.00011 -0.00077 1.98179 A40 1.87624 -0.00002 -0.00001 -0.00004 -0.00005 1.87619 A41 1.87664 0.00008 0.00077 -0.00049 0.00029 1.87693 A42 1.87743 0.00006 0.00019 -0.00011 0.00007 1.87750 A43 2.01085 -0.00022 -0.00065 -0.00022 -0.00087 2.00998 A44 1.90910 0.00014 0.00120 -0.00123 -0.00003 1.90907 A45 1.92891 0.00007 0.00077 -0.00011 0.00066 1.92957 A46 1.87835 0.00013 0.00020 0.00024 0.00045 1.87880 A47 1.87071 -0.00011 -0.00163 0.00092 -0.00071 1.87000 A48 1.85931 0.00001 0.00010 0.00049 0.00060 1.85991 A49 2.03629 -0.00021 -0.00048 -0.00021 -0.00068 2.03561 A50 1.92516 0.00018 0.00077 0.00028 0.00105 1.92621 A51 1.86222 -0.00002 0.00114 -0.00114 -0.00001 1.86221 A52 2.03975 0.00008 -0.00024 0.00106 0.00083 2.04058 A53 1.77996 0.00004 -0.00046 -0.00024 -0.00071 1.77925 A54 1.78534 -0.00009 -0.00077 -0.00008 -0.00084 1.78450 A55 2.04404 0.00016 -0.00055 0.00071 0.00017 2.04420 A56 1.91852 -0.00010 -0.00028 0.00019 -0.00008 1.91844 A57 1.85420 0.00010 0.00091 -0.00026 0.00065 1.85485 A58 1.95201 -0.00008 -0.00089 -0.00012 -0.00100 1.95100 A59 1.81422 -0.00015 -0.00050 0.00025 -0.00025 1.81396 A60 1.86693 0.00008 0.00165 -0.00096 0.00069 1.86762 A61 2.17205 -0.00033 0.00010 -0.00046 -0.00035 2.17170 A62 2.05729 -0.00018 -0.00009 0.00009 -0.00002 2.05727 A63 2.04508 0.00053 0.00027 0.00133 0.00158 2.04666 A64 1.95948 0.00035 0.00030 0.00139 0.00169 1.96117 A65 1.93764 -0.00018 0.00048 -0.00084 -0.00034 1.93730 A66 1.90558 -0.00017 -0.00111 0.00023 -0.00088 1.90470 A67 1.84129 -0.00001 -0.00015 0.00012 -0.00003 1.84126 A68 1.99665 -0.00035 -0.00122 -0.00005 -0.00127 1.99538 A69 1.81715 0.00036 0.00190 -0.00111 0.00079 1.81794 A70 1.94914 -0.00010 -0.00001 0.00050 0.00051 1.94965 A71 1.99769 0.00009 0.00108 -0.00007 0.00100 1.99869 A72 1.87871 -0.00005 -0.00304 0.00282 -0.00024 1.87846 A73 1.91066 0.00010 0.00019 0.00088 0.00105 1.91171 A74 1.85548 0.00002 0.00190 -0.00379 -0.00190 1.85357 A75 1.86444 -0.00008 -0.00013 -0.00068 -0.00075 1.86369 A76 1.95404 0.00012 0.00051 0.00105 0.00157 1.95561 A77 1.90175 -0.00007 -0.00050 -0.00018 -0.00068 1.90107 A78 1.89305 -0.00009 -0.00097 -0.00004 -0.00101 1.89204 A79 1.94690 0.00004 0.00057 -0.00029 0.00028 1.94718 A80 1.90114 -0.00004 0.00075 -0.00101 -0.00026 1.90088 A81 1.86405 0.00003 -0.00047 0.00045 -0.00001 1.86404 A82 1.91123 -0.00010 0.00054 -0.00010 0.00044 1.91167 A83 1.92319 0.00004 -0.00046 0.00049 0.00003 1.92322 A84 1.91199 0.00003 -0.00009 -0.00004 -0.00014 1.91185 A85 1.93490 0.00003 -0.00026 0.00011 -0.00015 1.93476 A86 1.90759 0.00000 -0.00058 0.00014 -0.00044 1.90715 A87 1.87451 0.00001 0.00084 -0.00060 0.00024 1.87475 A88 2.02640 0.00018 -0.00024 -0.00025 -0.00047 2.02592 A89 1.89246 -0.00011 -0.00068 0.00026 -0.00042 1.89205 A90 1.86590 -0.00006 0.00011 0.00002 0.00013 1.86604 A91 1.93660 0.00001 -0.00030 0.00023 -0.00007 1.93653 A92 1.88409 -0.00006 0.00097 -0.00023 0.00073 1.88482 A93 1.84901 0.00003 0.00020 -0.00003 0.00018 1.84919 A94 1.98283 -0.00009 -0.00092 0.00083 -0.00009 1.98274 A95 1.91092 -0.00012 -0.00081 0.00010 -0.00071 1.91020 A96 1.93266 -0.00003 -0.00010 -0.00015 -0.00025 1.93241 A97 1.87597 0.00011 0.00092 -0.00039 0.00053 1.87651 A98 1.88789 0.00004 0.00049 -0.00045 0.00004 1.88793 A99 1.86937 0.00011 0.00054 0.00001 0.00055 1.86992 A100 1.69375 -0.00006 -0.00221 0.00195 -0.00013 1.69362 A101 1.71781 0.00013 0.00066 -0.00006 0.00073 1.71854 A102 1.88429 0.00001 0.00049 -0.00103 -0.00051 1.88378 A103 1.86483 0.00000 0.00055 -0.00051 0.00002 1.86485 A104 1.93272 -0.00003 -0.00096 0.00079 -0.00018 1.93254 A105 1.94880 -0.00002 -0.00003 0.00019 0.00015 1.94895 A106 1.93394 0.00002 -0.00019 0.00032 0.00013 1.93406 A107 1.89833 0.00002 0.00015 0.00023 0.00038 1.89871 A108 1.86558 -0.00003 0.00000 -0.00002 0.00002 1.86560 A109 1.87241 -0.00004 -0.00027 -0.00026 -0.00054 1.87187 A110 1.92708 0.00005 -0.00014 0.00062 0.00047 1.92755 A111 1.95163 0.00002 -0.00015 0.00001 -0.00015 1.95148 A112 1.94123 0.00002 -0.00002 0.00034 0.00031 1.94155 A113 1.90453 -0.00002 0.00055 -0.00067 -0.00012 1.90441 D1 0.11356 -0.00016 -0.00340 0.00063 -0.00277 0.11079 D2 2.17600 0.00000 -0.00178 0.00048 -0.00130 2.17470 D3 -2.01250 -0.00005 -0.00229 0.00015 -0.00214 -2.01464 D4 2.22080 -0.00009 -0.00325 0.00102 -0.00223 2.21857 D5 -1.99995 0.00007 -0.00163 0.00087 -0.00076 -2.00071 D6 0.09474 0.00001 -0.00214 0.00053 -0.00161 0.09314 D7 -1.95500 -0.00010 -0.00274 0.00018 -0.00255 -1.95756 D8 0.10744 0.00006 -0.00112 0.00004 -0.00108 0.10636 D9 2.20213 0.00001 -0.00163 -0.00030 -0.00193 2.20020 D10 -0.62671 0.00017 0.00301 0.00039 0.00340 -0.62331 D11 1.50587 0.00000 0.00227 0.00145 0.00372 1.50959 D12 -2.68869 0.00002 0.00153 0.00089 0.00243 -2.68627 D13 -2.73096 0.00015 0.00309 0.00032 0.00341 -2.72756 D14 -0.59839 -0.00003 0.00235 0.00137 0.00373 -0.59466 D15 1.49024 -0.00001 0.00161 0.00082 0.00243 1.49267 D16 1.45977 0.00010 0.00259 0.00012 0.00271 1.46248 D17 -2.69084 -0.00007 0.00185 0.00117 0.00303 -2.68781 D18 -0.60221 -0.00005 0.00111 0.00062 0.00173 -0.60048 D19 -2.38353 0.00011 0.00018 0.00082 0.00100 -2.38253 D20 0.46346 0.00009 0.00256 -0.00138 0.00118 0.46464 D21 1.81905 0.00003 -0.00147 0.00207 0.00060 1.81965 D22 -1.61715 0.00002 0.00091 -0.00013 0.00078 -1.61637 D23 -0.26464 -0.00001 -0.00116 0.00123 0.00007 -0.26456 D24 2.58235 -0.00003 0.00123 -0.00097 0.00026 2.58261 D25 0.87630 -0.00010 -0.00140 -0.00159 -0.00299 0.87331 D26 -1.15884 -0.00010 -0.00125 -0.00228 -0.00353 -1.16237 D27 3.02456 -0.00020 -0.00209 -0.00206 -0.00415 3.02041 D28 -1.23018 -0.00008 -0.00152 -0.00192 -0.00344 -1.23362 D29 3.01787 -0.00009 -0.00138 -0.00261 -0.00398 3.01389 D30 0.91809 -0.00019 -0.00222 -0.00239 -0.00461 0.91348 D31 2.96186 0.00005 -0.00018 -0.00190 -0.00208 2.95978 D32 0.92672 0.00004 -0.00004 -0.00259 -0.00262 0.92410 D33 -1.17306 -0.00006 -0.00088 -0.00237 -0.00325 -1.17631 D34 -0.68087 0.00005 -0.00007 -0.00136 -0.00143 -0.68230 D35 -2.93345 0.00012 0.00193 -0.00200 -0.00006 -2.93352 D36 1.33571 0.00002 -0.00036 -0.00083 -0.00119 1.33452 D37 1.33188 0.00006 0.00029 -0.00017 0.00012 1.33201 D38 -0.92070 0.00013 0.00230 -0.00081 0.00149 -0.91921 D39 -2.93473 0.00003 0.00000 0.00036 0.00036 -2.93436 D40 -2.82520 -0.00002 -0.00008 -0.00061 -0.00069 -2.82588 D41 1.20541 0.00006 0.00192 -0.00125 0.00067 1.20608 D42 -0.80862 -0.00004 -0.00037 -0.00008 -0.00045 -0.80907 D43 0.09901 -0.00003 0.00378 -0.00066 0.00312 0.10213 D44 3.11184 -0.00001 0.00168 -0.00024 0.00144 3.11328 D45 -2.70019 -0.00007 0.00124 0.00144 0.00268 -2.69751 D46 0.31264 -0.00005 -0.00086 0.00186 0.00100 0.31364 D47 -0.82599 0.00002 -0.00058 0.00193 0.00135 -0.82464 D48 1.18247 0.00005 0.00041 0.00150 0.00190 1.18438 D49 -2.94166 0.00008 0.00020 0.00171 0.00191 -2.93975 D50 2.03253 0.00009 0.00157 0.00004 0.00161 2.03414 D51 -2.24219 0.00012 0.00255 -0.00039 0.00216 -2.24003 D52 -0.08314 0.00015 0.00235 -0.00018 0.00217 -0.08097 D53 1.67593 0.00017 0.00093 0.00091 0.00184 1.67777 D54 -0.44215 0.00005 0.00020 0.00168 0.00189 -0.44026 D55 -2.48388 -0.00008 -0.00110 0.00188 0.00078 -2.48310 D56 -1.33891 0.00016 0.00301 0.00050 0.00351 -1.33541 D57 2.82619 0.00004 0.00228 0.00127 0.00355 2.82974 D58 0.78446 -0.00009 0.00098 0.00147 0.00245 0.78691 D59 -3.13410 0.00001 -0.00408 0.00401 -0.00007 -3.13417 D60 -1.06318 -0.00001 -0.00437 0.00417 -0.00019 -1.06337 D61 1.05207 0.00001 -0.00421 0.00406 -0.00015 1.05192 D62 1.30199 -0.00002 -0.00454 0.00407 -0.00047 1.30152 D63 -2.91028 -0.00003 -0.00483 0.00424 -0.00059 -2.91086 D64 -0.79503 -0.00001 -0.00467 0.00412 -0.00054 -0.79558 D65 -0.95409 0.00004 -0.00393 0.00416 0.00023 -0.95386 D66 1.11682 0.00002 -0.00421 0.00432 0.00011 1.11694 D67 -3.05111 0.00004 -0.00405 0.00421 0.00015 -3.05096 D68 1.15443 0.00003 -0.00416 0.00243 -0.00173 1.15271 D69 -3.06074 0.00005 -0.00431 0.00282 -0.00149 -3.06222 D70 -0.94697 0.00001 -0.00475 0.00291 -0.00184 -0.94882 D71 3.08962 -0.00004 -0.00468 0.00220 -0.00247 3.08715 D72 -1.12555 -0.00001 -0.00483 0.00260 -0.00223 -1.12778 D73 0.98821 -0.00005 -0.00527 0.00269 -0.00259 0.98563 D74 -0.98331 -0.00004 -0.00528 0.00290 -0.00238 -0.98570 D75 1.08470 -0.00002 -0.00544 0.00329 -0.00214 1.08256 D76 -3.08472 -0.00006 -0.00588 0.00338 -0.00250 -3.08722 D77 -0.25452 -0.00010 -0.00204 -0.00126 -0.00331 -0.25783 D78 -2.63651 -0.00022 -0.00206 -0.00299 -0.00505 -2.64156 D79 1.72046 -0.00018 -0.00210 -0.00245 -0.00455 1.71591 D80 1.88014 0.00002 -0.00077 -0.00281 -0.00359 1.87655 D81 -0.50186 -0.00009 -0.00080 -0.00454 -0.00534 -0.50719 D82 -2.42807 -0.00006 -0.00084 -0.00400 -0.00484 -2.43291 D83 -2.40903 0.00004 -0.00135 -0.00168 -0.00303 -2.41206 D84 1.49217 -0.00007 -0.00137 -0.00340 -0.00478 1.48739 D85 -0.43405 -0.00004 -0.00141 -0.00287 -0.00428 -0.43832 D86 -0.90347 -0.00009 -0.00009 -0.00103 -0.00113 -0.90460 D87 -2.95980 -0.00018 -0.00043 -0.00153 -0.00196 -2.96176 D88 1.32983 -0.00042 -0.00236 0.00014 -0.00222 1.32762 D89 1.42852 0.00007 0.00036 0.00042 0.00077 1.42929 D90 -0.62781 -0.00003 0.00002 -0.00008 -0.00006 -0.62787 D91 -2.62136 -0.00026 -0.00191 0.00159 -0.00032 -2.62168 D92 -2.92466 0.00002 -0.00094 0.00062 -0.00033 -2.92499 D93 1.30220 -0.00008 -0.00128 0.00012 -0.00116 1.30104 D94 -0.69135 -0.00031 -0.00321 0.00179 -0.00142 -0.69277 D95 3.12420 0.00000 -0.00049 -0.00217 -0.00266 3.12154 D96 0.94092 -0.00013 -0.00161 -0.00374 -0.00533 0.93559 D97 -1.12863 -0.00005 -0.00002 -0.00479 -0.00483 -1.13345 D98 0.74387 0.00003 -0.00040 -0.00329 -0.00369 0.74018 D99 -1.43941 -0.00010 -0.00152 -0.00486 -0.00636 -1.44576 D100 2.77423 -0.00002 0.00007 -0.00591 -0.00586 2.76837 D101 -1.18304 0.00000 0.00073 -0.00340 -0.00267 -1.18570 D102 2.91687 -0.00013 -0.00039 -0.00497 -0.00534 2.91153 D103 0.84732 -0.00005 0.00120 -0.00602 -0.00484 0.84248 D104 -2.11529 0.00024 0.00122 0.00424 0.00546 -2.10983 D105 1.17251 0.00002 -0.00123 -0.00386 -0.00509 1.16742 D106 0.12129 0.00016 -0.00052 0.00504 0.00452 0.12582 D107 -2.87410 -0.00007 -0.00298 -0.00305 -0.00602 -2.88012 D108 2.12938 0.00013 0.00073 0.00400 0.00473 2.13411 D109 -0.86601 -0.00009 -0.00173 -0.00409 -0.00581 -0.87183 D110 2.30722 0.00002 0.00125 -0.00121 0.00003 2.30726 D111 -1.86327 -0.00001 0.00193 -0.00137 0.00056 -1.86271 D112 0.12306 0.00024 0.00352 -0.00266 0.00086 0.12391 D113 -0.97964 0.00019 0.00366 0.00674 0.01040 -0.96924 D114 1.13306 0.00016 0.00434 0.00658 0.01092 1.14398 D115 3.11938 0.00041 0.00593 0.00529 0.01122 3.13060 D116 0.75662 0.00006 -0.00041 0.00283 0.00242 0.75904 D117 2.95001 0.00012 -0.00155 0.00317 0.00161 2.95163 D118 -1.34664 0.00008 -0.00158 0.00327 0.00168 -1.34495 D119 -1.37024 -0.00025 -0.00096 0.00155 0.00059 -1.36966 D120 0.82315 -0.00020 -0.00210 0.00189 -0.00022 0.82293 D121 2.80969 -0.00024 -0.00213 0.00199 -0.00015 2.80954 D122 2.80491 -0.00002 -0.00040 0.00207 0.00167 2.80658 D123 -1.28488 0.00004 -0.00155 0.00241 0.00087 -1.28402 D124 0.70166 0.00000 -0.00158 0.00252 0.00094 0.70259 D125 -1.14926 -0.00006 0.00240 -0.00277 -0.00036 -1.14962 D126 0.94802 -0.00007 0.00239 -0.00264 -0.00025 0.94777 D127 3.00538 -0.00003 0.00250 -0.00267 -0.00017 3.00521 D128 1.06304 0.00000 0.00095 -0.00075 0.00020 1.06324 D129 -3.12287 -0.00001 0.00094 -0.00063 0.00031 -3.12256 D130 -1.06551 0.00003 0.00104 -0.00065 0.00039 -1.06511 D131 3.06356 0.00003 0.00134 -0.00131 0.00003 3.06359 D132 -1.12235 0.00003 0.00133 -0.00119 0.00014 -1.12221 D133 0.93501 0.00007 0.00144 -0.00121 0.00023 0.93523 D134 -0.95989 0.00000 0.00065 0.00428 0.00493 -0.95497 D135 -3.12180 -0.00009 -0.00008 0.00406 0.00398 -3.11782 D136 1.13837 -0.00004 0.00126 0.00365 0.00490 1.14327 D137 1.27092 0.00013 0.00222 0.00525 0.00745 1.27838 D138 -0.89098 0.00004 0.00149 0.00504 0.00651 -0.88447 D139 -2.91400 0.00009 0.00283 0.00462 0.00743 -2.90657 D140 -3.00433 0.00010 0.00317 0.00289 0.00608 -2.99824 D141 1.11695 0.00001 0.00244 0.00267 0.00514 1.12209 D142 -0.90607 0.00006 0.00378 0.00225 0.00606 -0.90001 D143 -2.34965 0.00004 -0.00724 0.00489 -0.00236 -2.35201 D144 1.73013 0.00002 -0.00821 0.00354 -0.00469 1.72544 D145 -0.27206 -0.00002 -0.01047 0.00791 -0.00258 -0.27464 D146 2.00114 0.00004 0.01037 -0.00735 0.00300 2.00414 D147 -2.19119 -0.00008 0.00978 -0.00732 0.00245 -2.18874 D148 -0.15211 0.00001 0.01086 -0.00848 0.00237 -0.14973 D149 1.07790 -0.00004 -0.00071 -0.00138 -0.00209 1.07582 D150 -1.05480 -0.00003 -0.00044 -0.00177 -0.00221 -1.05701 D151 -3.11343 -0.00008 -0.00114 -0.00129 -0.00244 -3.11586 D152 -3.06890 -0.00001 -0.00057 -0.00107 -0.00163 -3.07053 D153 1.08158 0.00000 -0.00030 -0.00146 -0.00176 1.07982 D154 -0.97705 -0.00005 -0.00100 -0.00098 -0.00198 -0.97903 D155 -1.01563 0.00003 -0.00032 -0.00132 -0.00163 -1.01727 D156 3.13485 0.00004 -0.00005 -0.00170 -0.00176 3.13309 D157 1.07622 -0.00001 -0.00075 -0.00123 -0.00199 1.07424 D158 -0.98917 0.00000 0.00094 -0.00233 -0.00140 -0.99056 D159 3.12317 -0.00001 0.00230 -0.00268 -0.00039 3.12278 D160 1.10429 -0.00001 0.00166 -0.00264 -0.00099 1.10330 D161 1.13651 -0.00001 0.00056 -0.00171 -0.00116 1.13535 D162 -1.03434 -0.00001 0.00192 -0.00207 -0.00015 -1.03449 D163 -3.05322 -0.00002 0.00127 -0.00203 -0.00075 -3.05397 D164 -3.08372 0.00002 0.00108 -0.00230 -0.00123 -3.08495 D165 1.02861 0.00001 0.00244 -0.00265 -0.00022 1.02840 D166 -0.99026 0.00000 0.00179 -0.00261 -0.00082 -0.99108 D167 0.72465 0.00003 0.00708 -0.00517 0.00193 0.72657 D168 2.82313 0.00001 0.00761 -0.00579 0.00184 2.82497 D169 -1.39536 0.00002 0.00759 -0.00539 0.00221 -1.39315 D170 0.63664 0.00002 -0.00742 0.00628 -0.00112 0.63552 D171 2.73250 0.00000 -0.00773 0.00614 -0.00158 2.73093 D172 -1.47715 -0.00001 -0.00731 0.00553 -0.00178 -1.47893 D173 -0.90282 -0.00002 -0.00014 -0.00018 -0.00033 -0.90315 D174 -2.94708 0.00003 0.00027 0.00014 0.00040 -2.94669 D175 1.20195 0.00003 -0.00032 0.00076 0.00044 1.20239 D176 -2.94771 -0.00002 -0.00109 0.00097 -0.00013 -2.94784 D177 1.29121 0.00003 -0.00069 0.00129 0.00060 1.29181 D178 -0.84294 0.00003 -0.00127 0.00191 0.00064 -0.84230 D179 1.21643 -0.00005 -0.00113 0.00032 -0.00080 1.21563 D180 -0.82783 0.00001 -0.00072 0.00064 -0.00008 -0.82791 D181 -2.96198 0.00000 -0.00131 0.00126 -0.00004 -2.96202 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.032241 0.001800 NO RMS Displacement 0.007665 0.001200 NO Predicted change in Energy=-2.140963D-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 -2.705427 -1.045685 -1.811819 2 6 0 -1.800302 -1.800324 -0.789658 3 6 0 -3.339728 0.090881 -0.972517 4 6 0 -2.123920 -1.139282 0.543697 5 6 0 -1.254907 -0.767573 1.494110 6 6 0 -3.544327 -0.594976 0.427198 7 6 0 -4.603560 -1.722148 0.331101 8 6 0 -4.014139 0.353664 1.534861 9 6 0 0.240331 -0.818351 1.381311 10 6 0 0.928123 0.537584 0.949978 11 6 0 -2.419399 1.360580 -0.927813 12 6 0 -0.901002 1.124063 -0.807325 13 6 0 -0.022920 1.657923 0.345507 14 6 0 2.270154 0.250056 0.178973 15 6 0 2.952621 1.551321 -0.281115 16 6 0 2.017789 2.425110 -1.115650 17 6 0 0.814237 2.831967 -0.274086 18 6 0 -0.814175 2.322526 1.492285 19 8 0 -0.326237 0.595778 -1.753049 20 16 0 2.094793 -0.919227 -1.283737 21 16 0 3.465839 -0.572015 1.395847 22 6 0 3.559864 -1.959363 -0.916795 23 6 0 3.594547 -2.207007 0.584075 24 1 0 -2.128526 -0.659175 -2.651187 25 1 0 -3.485863 -1.696209 -2.213996 26 1 0 -2.049699 -2.867567 -0.747693 27 1 0 -0.744921 -1.726370 -1.048164 28 1 0 -4.304261 0.417005 -1.379880 29 1 0 -1.650835 -0.281105 2.381480 30 1 0 -4.739592 -2.183894 1.314334 31 1 0 -5.569346 -1.311104 0.016306 32 1 0 -4.335339 -2.516064 -0.367489 33 1 0 -5.022719 0.716273 1.309366 34 1 0 -4.059096 -0.167721 2.496965 35 1 0 -3.373316 1.224463 1.662536 36 1 0 0.522642 -1.578712 0.652440 37 1 0 0.687402 -1.117988 2.333633 38 1 0 1.286127 1.015799 1.869679 39 1 0 -2.781708 2.055102 -0.170751 40 1 0 -2.532990 1.856574 -1.898450 41 1 0 3.863720 1.298852 -0.830363 42 1 0 3.264700 2.113864 0.610806 43 1 0 1.701160 1.888405 -2.013492 44 1 0 2.551617 3.325142 -1.442526 45 1 0 0.135758 3.477036 -0.845850 46 1 0 1.176585 3.442141 0.562919 47 1 0 -1.512004 1.652606 1.983864 48 1 0 -0.116687 2.687324 2.252544 49 1 0 -1.373591 3.188966 1.125453 50 1 0 3.435743 -2.891380 -1.477450 51 1 0 4.477602 -1.466944 -1.250746 52 1 0 4.542209 -2.652763 0.900741 53 1 0 2.771849 -2.854721 0.897695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186382 0.1779015 0.1622532 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 2572.7269433915 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 = 2572.6447943492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000383 -0.000049 -0.000634 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2915 2090. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2472 1182. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88531596 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000034165 -0.000069557 0.000047858 2 6 0.000169391 0.000048753 0.000031940 3 6 0.000005386 0.000015202 -0.000062988 4 6 -0.000084841 -0.000035721 -0.000057825 5 6 0.000042591 -0.000135080 0.000061106 6 6 0.000062736 0.000150198 0.000036666 7 6 -0.000044190 -0.000029861 -0.000038949 8 6 -0.000036196 -0.000032248 -0.000066837 9 6 -0.000113047 0.000124827 0.000020954 10 6 0.000048907 -0.000023381 0.000082131 11 6 -0.000079470 -0.000067940 -0.000119263 12 6 0.000197310 0.000254154 0.000367224 13 6 -0.000133261 0.000018372 -0.000096874 14 6 -0.000035599 -0.000105965 0.000212445 15 6 -0.000004317 -0.000079993 -0.000217866 16 6 -0.000018492 0.000033241 0.000021152 17 6 -0.000156531 0.000023589 0.000029185 18 6 0.000113834 -0.000012480 0.000067836 19 8 -0.000120529 -0.000098985 -0.000011281 20 16 0.000108363 0.000017936 -0.000282899 21 16 0.000120138 0.000127055 -0.000022899 22 6 0.000032056 0.000014891 0.000010615 23 6 0.000079817 -0.000063555 0.000000206 24 1 -0.000008063 -0.000035277 -0.000022582 25 1 0.000074097 -0.000003075 0.000001150 26 1 -0.000002334 0.000004130 0.000035812 27 1 -0.000027855 -0.000031227 0.000011467 28 1 0.000005925 -0.000023275 -0.000034569 29 1 -0.000004048 -0.000054417 -0.000028263 30 1 0.000007371 -0.000030746 0.000026528 31 1 0.000022893 -0.000024023 -0.000013407 32 1 -0.000085015 0.000060141 0.000013025 33 1 0.000027198 0.000001393 -0.000015729 34 1 0.000022703 0.000013263 0.000012049 35 1 0.000065327 0.000044699 -0.000024173 36 1 -0.000053570 0.000009680 0.000036733 37 1 -0.000091840 -0.000038736 0.000046405 38 1 -0.000049349 -0.000019329 -0.000021961 39 1 0.000023364 -0.000040041 0.000007492 40 1 -0.000014621 0.000022928 -0.000013104 41 1 -0.000024056 0.000030375 0.000020048 42 1 0.000006673 -0.000003456 -0.000011900 43 1 0.000025429 0.000085485 0.000009170 44 1 -0.000035403 -0.000016219 -0.000007270 45 1 -0.000002354 0.000016459 -0.000046584 46 1 -0.000004497 -0.000014677 -0.000003950 47 1 -0.000061934 -0.000017034 0.000032170 48 1 -0.000027215 -0.000006023 0.000001049 49 1 0.000003537 -0.000005532 -0.000027477 50 1 0.000029359 0.000010502 -0.000006515 51 1 -0.000023859 -0.000016779 -0.000024087 52 1 -0.000032387 -0.000017603 0.000055528 53 1 0.000046304 0.000024966 -0.000018693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367224 RMS 0.000073454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321175 RMS 0.000068718 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 4 3 5 6 7 8 9 10 DE= -9.29D-06 DEPred=-2.14D-05 R= 4.34D-01 Trust test= 4.34D-01 RLast= 4.22D-02 DXMaxT set to 3.01D-01 ITU= 0 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00225 0.00231 0.00242 0.00284 0.00351 Eigenvalues --- 0.00464 0.00560 0.00654 0.00685 0.00780 Eigenvalues --- 0.01009 0.01368 0.01588 0.01722 0.01843 Eigenvalues --- 0.02074 0.02370 0.02862 0.02897 0.03172 Eigenvalues --- 0.03655 0.03771 0.03944 0.04074 0.04134 Eigenvalues --- 0.04155 0.04308 0.04445 0.04538 0.04605 Eigenvalues --- 0.04764 0.04820 0.04936 0.04991 0.05141 Eigenvalues --- 0.05165 0.05178 0.05234 0.05419 0.05508 Eigenvalues --- 0.05575 0.05582 0.05605 0.05622 0.05668 Eigenvalues --- 0.05748 0.05869 0.06162 0.06223 0.06619 Eigenvalues --- 0.06850 0.06860 0.07168 0.07699 0.07814 Eigenvalues --- 0.07891 0.08036 0.08141 0.08362 0.08753 Eigenvalues --- 0.08823 0.09173 0.09287 0.09506 0.09666 Eigenvalues --- 0.09940 0.10021 0.10293 0.10585 0.10897 Eigenvalues --- 0.10931 0.11027 0.11280 0.11992 0.12321 Eigenvalues --- 0.12942 0.13936 0.15512 0.15625 0.15887 Eigenvalues --- 0.15968 0.15991 0.15999 0.16000 0.16005 Eigenvalues --- 0.16017 0.16080 0.16172 0.16518 0.17323 Eigenvalues --- 0.19239 0.20008 0.20259 0.20407 0.21340 Eigenvalues --- 0.21693 0.23001 0.23327 0.23917 0.24573 Eigenvalues --- 0.24916 0.25589 0.25779 0.26162 0.26320 Eigenvalues --- 0.26572 0.26941 0.27203 0.27370 0.27701 Eigenvalues --- 0.27967 0.28061 0.28176 0.28498 0.28655 Eigenvalues --- 0.29074 0.29351 0.29898 0.30544 0.31030 Eigenvalues --- 0.31500 0.31661 0.31838 0.31854 0.31884 Eigenvalues --- 0.31891 0.31939 0.31968 0.31982 0.32019 Eigenvalues --- 0.32044 0.32115 0.32161 0.32164 0.32200 Eigenvalues --- 0.32207 0.32214 0.32224 0.32239 0.32243 Eigenvalues --- 0.32330 0.32442 0.32652 0.32709 0.32749 Eigenvalues --- 0.32781 0.33024 0.33160 0.33675 0.35092 Eigenvalues --- 0.37920 0.54818 0.99155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.03488037D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58792 0.30004 0.03585 0.03307 0.04312 Iteration 1 RMS(Cart)= 0.00690262 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94794 -0.00001 0.00019 -0.00014 0.00005 2.94799 R2 2.92667 -0.00010 -0.00016 0.00027 0.00012 2.92678 R3 2.05863 0.00002 0.00011 -0.00006 0.00005 2.05868 R4 2.06492 0.00004 0.00029 -0.00044 -0.00014 2.06477 R5 2.87806 -0.00006 -0.00015 0.00017 0.00002 2.87808 R6 2.07265 0.00002 0.00016 -0.00019 -0.00003 2.07262 R7 2.05809 0.00004 0.00034 -0.00049 -0.00015 2.05793 R8 2.97082 -0.00001 -0.00032 0.00039 0.00007 2.97089 R9 2.96461 0.00007 0.00022 -0.00027 -0.00005 2.96456 R10 2.07235 0.00003 0.00037 -0.00058 -0.00020 2.07215 R11 2.53296 0.00016 0.00010 0.00012 0.00022 2.53318 R12 2.88293 0.00012 -0.00005 0.00018 0.00013 2.88306 R13 2.83524 0.00012 -0.00008 0.00058 0.00050 2.83575 R14 2.05350 0.00004 0.00020 -0.00021 -0.00001 2.05348 R15 2.92860 -0.00008 0.00002 -0.00013 -0.00011 2.92849 R16 2.89539 -0.00001 0.00004 -0.00003 0.00001 2.89540 R17 2.06876 0.00002 0.00019 -0.00021 -0.00002 2.06874 R18 2.07078 0.00002 0.00022 -0.00030 -0.00008 2.07070 R19 2.06168 0.00010 0.00023 -0.00020 0.00003 2.06172 R20 2.06972 0.00003 0.00019 -0.00022 -0.00003 2.06969 R21 2.06967 0.00002 0.00023 -0.00030 -0.00007 2.06960 R22 2.05733 -0.00008 0.00020 -0.00044 -0.00025 2.05708 R23 2.98652 -0.00008 -0.00007 0.00000 -0.00006 2.98646 R24 2.06067 0.00004 0.00026 -0.00032 -0.00006 2.06061 R25 2.06713 0.00004 0.00024 -0.00031 -0.00007 2.06707 R26 3.00284 -0.00015 -0.00018 -0.00031 -0.00049 3.00235 R27 2.97484 -0.00032 -0.00051 -0.00004 -0.00056 2.97429 R28 2.07243 0.00001 0.00034 -0.00055 -0.00021 2.07222 R29 2.91287 0.00011 0.00021 -0.00044 -0.00023 2.91264 R30 2.05865 0.00005 0.00019 -0.00017 0.00002 2.05867 R31 2.07100 0.00002 0.00017 -0.00022 -0.00005 2.07094 R32 2.91842 -0.00001 -0.00038 0.00046 0.00008 2.91850 R33 2.31739 0.00000 -0.00013 0.00017 0.00004 2.31743 R34 2.96579 0.00012 0.00008 0.00041 0.00048 2.96627 R35 2.91709 0.00006 0.00030 -0.00035 -0.00004 2.91705 R36 2.90965 0.00010 0.00003 0.00017 0.00020 2.90985 R37 3.55424 -0.00001 -0.00052 0.00115 0.00064 3.55488 R38 3.57865 -0.00009 0.00045 -0.00107 -0.00062 3.57803 R39 2.88693 -0.00008 -0.00003 0.00007 0.00005 2.88698 R40 2.06622 0.00003 0.00031 -0.00039 -0.00009 2.06613 R41 2.07816 0.00001 0.00020 -0.00029 -0.00009 2.07807 R42 2.87977 -0.00001 0.00019 -0.00014 0.00005 2.87982 R43 2.06528 0.00006 0.00025 -0.00028 -0.00003 2.06525 R44 2.07171 0.00004 0.00026 -0.00033 -0.00006 2.07165 R45 2.07299 0.00004 0.00028 -0.00034 -0.00006 2.07293 R46 2.07370 0.00002 0.00021 -0.00027 -0.00007 2.07363 R47 2.05051 -0.00004 0.00022 -0.00041 -0.00019 2.05033 R48 2.06799 0.00001 0.00022 -0.00034 -0.00012 2.06787 R49 2.06856 0.00003 0.00023 -0.00028 -0.00005 2.06851 R50 3.46545 0.00001 -0.00005 0.00028 0.00023 3.46568 R51 3.45812 -0.00005 0.00016 -0.00049 -0.00034 3.45778 R52 2.87533 0.00007 0.00000 0.00007 0.00007 2.87540 R53 2.06871 0.00000 0.00023 -0.00033 -0.00010 2.06861 R54 2.06685 0.00003 0.00029 -0.00037 -0.00009 2.06676 R55 2.06754 0.00006 0.00028 -0.00030 -0.00002 2.06752 R56 2.06554 0.00005 0.00025 -0.00028 -0.00003 2.06551 A1 1.81064 0.00005 -0.00003 0.00017 0.00013 1.81077 A2 1.94898 0.00000 0.00006 -0.00010 -0.00004 1.94894 A3 1.94720 -0.00002 0.00033 -0.00060 -0.00027 1.94693 A4 1.95419 -0.00003 -0.00026 0.00029 0.00003 1.95423 A5 1.92180 -0.00004 -0.00009 -0.00013 -0.00022 1.92158 A6 1.88164 0.00003 -0.00001 0.00035 0.00034 1.88198 A7 1.81357 0.00001 -0.00010 -0.00023 -0.00033 1.81324 A8 1.94320 0.00002 0.00034 -0.00003 0.00031 1.94351 A9 1.95398 0.00000 0.00018 -0.00061 -0.00044 1.95355 A10 1.91828 0.00001 -0.00049 0.00124 0.00075 1.91903 A11 1.96518 -0.00002 0.00003 -0.00034 -0.00031 1.96487 A12 1.87078 0.00000 0.00004 0.00000 0.00003 1.87081 A13 1.78815 -0.00006 -0.00044 0.00006 -0.00038 1.78777 A14 1.94887 -0.00004 0.00014 -0.00049 -0.00035 1.94852 A15 1.95752 0.00001 0.00008 0.00029 0.00037 1.95790 A16 1.98676 0.00009 -0.00012 0.00028 0.00016 1.98692 A17 1.92411 -0.00001 0.00002 0.00021 0.00023 1.92433 A18 1.86071 0.00001 0.00030 -0.00031 -0.00001 1.86070 A19 2.21852 -0.00017 0.00004 -0.00021 -0.00017 2.21834 A20 1.86068 -0.00009 -0.00030 -0.00048 -0.00078 1.85990 A21 2.16378 0.00027 0.00028 0.00101 0.00129 2.16507 A22 2.19374 -0.00029 0.00012 -0.00084 -0.00072 2.19302 A23 2.05663 0.00015 0.00000 0.00033 0.00034 2.05697 A24 2.02601 0.00014 -0.00009 0.00053 0.00044 2.02645 A25 1.67345 0.00002 0.00005 -0.00058 -0.00053 1.67292 A26 1.92949 -0.00001 0.00005 -0.00036 -0.00032 1.92918 A27 1.99705 -0.00004 -0.00012 0.00037 0.00025 1.99730 A28 1.96233 -0.00003 -0.00013 -0.00025 -0.00039 1.96194 A29 2.03889 0.00004 0.00025 0.00048 0.00074 2.03963 A30 1.86040 0.00001 -0.00009 0.00023 0.00014 1.86053 A31 1.91348 -0.00001 -0.00007 0.00007 0.00001 1.91348 A32 1.92557 0.00001 0.00000 0.00000 0.00000 1.92557 A33 1.98334 -0.00009 0.00013 -0.00057 -0.00045 1.98290 A34 1.88253 0.00001 0.00001 0.00004 0.00005 1.88259 A35 1.87414 0.00004 -0.00003 0.00021 0.00018 1.87432 A36 1.88147 0.00004 -0.00005 0.00028 0.00024 1.88170 A37 1.91613 -0.00002 -0.00013 0.00017 0.00003 1.91616 A38 1.93147 -0.00003 -0.00014 0.00006 -0.00009 1.93139 A39 1.98179 0.00005 0.00024 -0.00029 -0.00004 1.98175 A40 1.87619 0.00000 0.00004 -0.00018 -0.00014 1.87605 A41 1.87693 -0.00001 -0.00001 0.00007 0.00006 1.87699 A42 1.87750 0.00001 0.00000 0.00018 0.00018 1.87768 A43 2.00998 -0.00001 0.00008 0.00005 0.00013 2.01011 A44 1.90907 0.00000 0.00029 -0.00047 -0.00018 1.90890 A45 1.92957 0.00010 -0.00017 0.00095 0.00078 1.93036 A46 1.87880 -0.00002 -0.00021 -0.00011 -0.00032 1.87847 A47 1.87000 -0.00007 0.00012 -0.00060 -0.00048 1.86952 A48 1.85991 -0.00001 -0.00014 0.00017 0.00003 1.85993 A49 2.03561 0.00013 0.00008 -0.00024 -0.00016 2.03546 A50 1.92621 -0.00016 -0.00052 0.00018 -0.00033 1.92588 A51 1.86221 0.00000 0.00031 0.00052 0.00083 1.86305 A52 2.04058 -0.00004 -0.00035 -0.00054 -0.00088 2.03970 A53 1.77925 0.00001 0.00041 0.00009 0.00051 1.77976 A54 1.78450 0.00008 0.00029 0.00017 0.00045 1.78495 A55 2.04420 -0.00013 -0.00030 -0.00019 -0.00049 2.04371 A56 1.91844 0.00007 -0.00011 0.00035 0.00025 1.91868 A57 1.85485 -0.00001 -0.00009 0.00026 0.00018 1.85503 A58 1.95100 0.00007 0.00030 -0.00040 -0.00010 1.95090 A59 1.81396 0.00001 0.00018 -0.00039 -0.00021 1.81375 A60 1.86762 0.00000 0.00003 0.00043 0.00047 1.86809 A61 2.17170 0.00031 0.00013 -0.00014 -0.00001 2.17169 A62 2.05727 -0.00003 0.00014 -0.00046 -0.00032 2.05695 A63 2.04666 -0.00029 -0.00070 0.00074 0.00004 2.04671 A64 1.96117 -0.00011 -0.00088 0.00042 -0.00046 1.96071 A65 1.93730 0.00007 0.00015 -0.00034 -0.00019 1.93711 A66 1.90470 -0.00005 0.00029 -0.00088 -0.00058 1.90412 A67 1.84126 -0.00007 -0.00013 0.00059 0.00046 1.84172 A68 1.99538 0.00014 0.00029 -0.00023 0.00006 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0.00047 -0.00126 -0.00079 -1.01806 D156 3.13309 0.00001 0.00058 -0.00109 -0.00052 3.13257 D157 1.07424 0.00000 0.00057 -0.00122 -0.00065 1.07358 D158 -0.99056 0.00000 0.00030 0.00118 0.00148 -0.98908 D159 3.12278 0.00004 0.00030 0.00133 0.00163 3.12441 D160 1.10330 0.00002 0.00035 0.00119 0.00154 1.10484 D161 1.13535 -0.00003 0.00013 0.00101 0.00113 1.13649 D162 -1.03449 0.00000 0.00013 0.00115 0.00128 -1.03321 D163 -3.05397 -0.00002 0.00018 0.00102 0.00119 -3.05277 D164 -3.08495 -0.00001 0.00024 0.00103 0.00127 -3.08367 D165 1.02840 0.00002 0.00025 0.00118 0.00142 1.02982 D166 -0.99108 0.00000 0.00029 0.00104 0.00133 -0.98975 D167 0.72657 0.00002 0.00013 -0.00298 -0.00285 0.72372 D168 2.82497 0.00000 0.00016 -0.00299 -0.00283 2.82214 D169 -1.39315 0.00000 0.00002 -0.00282 -0.00280 -1.39595 D170 0.63552 -0.00004 -0.00045 0.00430 0.00385 0.63937 D171 2.73093 -0.00002 -0.00035 0.00386 0.00351 2.73444 D172 -1.47893 -0.00001 -0.00016 0.00383 0.00367 -1.47526 D173 -0.90315 -0.00003 0.00011 -0.00087 -0.00076 -0.90391 D174 -2.94669 -0.00001 -0.00005 -0.00012 -0.00018 -2.94686 D175 1.20239 -0.00002 -0.00027 -0.00022 -0.00049 1.20190 D176 -2.94784 0.00000 0.00003 -0.00070 -0.00068 -2.94852 D177 1.29181 0.00001 -0.00014 0.00005 -0.00009 1.29171 D178 -0.84230 0.00000 -0.00036 -0.00005 -0.00041 -0.84271 D179 1.21563 -0.00002 0.00027 -0.00122 -0.00095 1.21468 D180 -0.82791 -0.00001 0.00010 -0.00047 -0.00037 -0.82828 D181 -2.96202 -0.00002 -0.00012 -0.00056 -0.00068 -2.96270 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.038275 0.001800 NO RMS Displacement 0.006907 0.001200 NO Predicted change in Energy=-7.394084D-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 -2.697013 -1.044967 -1.810729 2 6 0 -1.794809 -1.798917 -0.785443 3 6 0 -3.335028 0.091358 -0.973807 4 6 0 -2.121341 -1.135530 0.546048 5 6 0 -1.254093 -0.761479 1.497317 6 6 0 -3.542758 -0.594565 0.425456 7 6 0 -4.598487 -1.724602 0.325493 8 6 0 -4.019066 0.352905 1.531349 9 6 0 0.241536 -0.813173 1.386606 10 6 0 0.930599 0.541119 0.952272 11 6 0 -2.415710 1.361683 -0.927071 12 6 0 -0.897437 1.125449 -0.806022 13 6 0 -0.019553 1.661001 0.346231 14 6 0 2.270170 0.250077 0.178912 15 6 0 2.955404 1.549898 -0.281501 16 6 0 2.022005 2.425463 -1.115823 17 6 0 0.818752 2.833929 -0.274567 18 6 0 -0.811018 2.326292 1.492433 19 8 0 -0.322352 0.598281 -1.752204 20 16 0 2.087239 -0.917547 -1.284632 21 16 0 3.464303 -0.577484 1.393077 22 6 0 3.543413 -1.969889 -0.916472 23 6 0 3.576878 -2.215217 0.584841 24 1 0 -2.117519 -0.658236 -2.648243 25 1 0 -3.475696 -1.696141 -2.215038 26 1 0 -2.044276 -2.866108 -0.743013 27 1 0 -0.738906 -1.725159 -1.041519 28 1 0 -4.298551 0.416635 -1.383939 29 1 0 -1.651428 -0.273123 2.383012 30 1 0 -4.735772 -2.187700 1.307901 31 1 0 -5.564558 -1.316019 0.008524 32 1 0 -4.325739 -2.516875 -0.373236 33 1 0 -5.027920 0.712542 1.302422 34 1 0 -4.065912 -0.168550 2.493283 35 1 0 -3.381230 1.225439 1.661011 36 1 0 0.524294 -1.575442 0.659952 37 1 0 0.688006 -1.110237 2.339975 38 1 0 1.290919 1.020831 1.870155 39 1 0 -2.778569 2.055039 -0.169191 40 1 0 -2.528677 1.858640 -1.897257 41 1 0 3.865664 1.295198 -0.831020 42 1 0 3.268912 2.111677 0.610342 43 1 0 1.704707 1.889269 -2.013715 44 1 0 2.557188 3.324778 -1.442344 45 1 0 0.140744 3.478873 -0.846969 46 1 0 1.181356 3.444589 0.561925 47 1 0 -1.506217 1.655660 1.986543 48 1 0 -0.113196 2.694521 2.250638 49 1 0 -1.373208 3.190355 1.124320 50 1 0 3.410708 -2.901694 -1.475410 51 1 0 4.465097 -1.485949 -1.251801 52 1 0 4.520716 -2.668857 0.901700 53 1 0 2.748536 -2.854734 0.900369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181436 0.1783155 0.1625041 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 2573.5311498664 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 = 2573.4489648713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000108 0.000506 Ang= 0.06 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1668 375. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2674 1852. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532093 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 0.000101671 0.000026787 -0.000028399 2 6 -0.000023914 -0.000075543 -0.000035225 3 6 -0.000056291 0.000044013 -0.000029335 4 6 0.000087636 0.000057564 0.000099763 5 6 0.000036856 0.000048211 0.000055639 6 6 -0.000076090 0.000008064 0.000020297 7 6 -0.000040106 -0.000010215 0.000017570 8 6 -0.000076221 0.000040002 0.000000097 9 6 -0.000044621 -0.000050605 -0.000057646 10 6 -0.000011847 0.000159103 -0.000100669 11 6 0.000012167 -0.000047574 0.000008038 12 6 0.000014247 0.000050575 0.000060847 13 6 -0.000067050 0.000064714 -0.000001944 14 6 0.000011320 -0.000096496 0.000199007 15 6 0.000034720 0.000003856 -0.000099977 16 6 0.000031008 0.000046651 0.000067376 17 6 0.000023209 0.000045494 0.000035103 18 6 -0.000016001 -0.000023213 -0.000065358 19 8 -0.000081570 -0.000174897 0.000029313 20 16 -0.000023689 0.000060956 -0.000072295 21 16 0.000018808 0.000070037 -0.000084384 22 6 0.000049303 -0.000032121 -0.000001667 23 6 -0.000029273 -0.000068025 -0.000009699 24 1 0.000064772 -0.000006660 -0.000014030 25 1 0.000063506 0.000053411 -0.000044546 26 1 0.000026770 -0.000030206 0.000037819 27 1 -0.000051044 0.000007629 0.000031447 28 1 0.000057581 0.000029681 -0.000075025 29 1 0.000035816 -0.000002588 0.000009779 30 1 0.000023017 -0.000033443 0.000030422 31 1 0.000025313 -0.000014651 -0.000034814 32 1 0.000022439 0.000015149 0.000001230 33 1 0.000010311 -0.000000008 -0.000033060 34 1 0.000012184 -0.000003512 0.000050594 35 1 -0.000104084 -0.000106573 0.000021895 36 1 -0.000020225 0.000026314 0.000002952 37 1 0.000034743 -0.000029631 0.000040882 38 1 -0.000019924 -0.000073713 0.000037123 39 1 0.000021906 -0.000016179 -0.000021975 40 1 0.000002211 0.000005447 -0.000035354 41 1 -0.000056226 0.000030842 0.000001388 42 1 -0.000000456 -0.000041007 -0.000001143 43 1 -0.000000755 0.000073677 -0.000011110 44 1 -0.000051517 -0.000014868 -0.000016773 45 1 -0.000002972 0.000008267 -0.000065904 46 1 -0.000004997 -0.000027230 0.000016938 47 1 0.000069739 0.000023194 -0.000027658 48 1 -0.000004369 -0.000051228 0.000023205 49 1 -0.000012010 -0.000046214 -0.000033007 50 1 0.000018049 0.000047604 0.000011123 51 1 -0.000040282 -0.000001672 0.000012139 52 1 -0.000023671 0.000003332 0.000068382 53 1 0.000029906 0.000027501 0.000010630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199007 RMS 0.000050013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266077 RMS 0.000046974 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 4 3 5 6 7 8 9 10 11 DE= -4.97D-06 DEPred=-7.39D-06 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0556D-01 9.3388D-02 Trust test= 6.72D-01 RLast= 3.11D-02 DXMaxT set to 3.01D-01 ITU= 1 0 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00223 0.00236 0.00246 0.00261 0.00417 Eigenvalues --- 0.00463 0.00563 0.00658 0.00686 0.00790 Eigenvalues --- 0.01018 0.01359 0.01696 0.01780 0.01862 Eigenvalues --- 0.02086 0.02410 0.02841 0.02889 0.03178 Eigenvalues --- 0.03716 0.03827 0.03946 0.04071 0.04106 Eigenvalues --- 0.04139 0.04377 0.04438 0.04557 0.04602 Eigenvalues --- 0.04759 0.04866 0.04945 0.05028 0.05144 Eigenvalues --- 0.05168 0.05181 0.05252 0.05425 0.05545 Eigenvalues --- 0.05575 0.05593 0.05608 0.05632 0.05666 Eigenvalues --- 0.05731 0.05887 0.06171 0.06232 0.06641 Eigenvalues --- 0.06859 0.06930 0.07312 0.07679 0.07818 Eigenvalues --- 0.07865 0.08122 0.08176 0.08375 0.08770 Eigenvalues --- 0.08845 0.09157 0.09294 0.09503 0.09626 Eigenvalues --- 0.09938 0.10047 0.10201 0.10618 0.10894 Eigenvalues --- 0.10933 0.11236 0.11426 0.11994 0.12284 Eigenvalues --- 0.13073 0.13913 0.15512 0.15632 0.15861 Eigenvalues --- 0.15977 0.15987 0.16000 0.16001 0.16007 Eigenvalues --- 0.16048 0.16082 0.16159 0.16499 0.17545 Eigenvalues --- 0.19359 0.20020 0.20241 0.20392 0.21350 Eigenvalues --- 0.21608 0.22884 0.23025 0.23923 0.24612 Eigenvalues --- 0.24875 0.25610 0.26036 0.26290 0.26358 Eigenvalues --- 0.26570 0.27018 0.27262 0.27374 0.27709 Eigenvalues --- 0.28052 0.28131 0.28220 0.28503 0.28691 Eigenvalues --- 0.29191 0.29701 0.30270 0.30468 0.31241 Eigenvalues --- 0.31618 0.31696 0.31839 0.31854 0.31888 Eigenvalues --- 0.31914 0.31949 0.31966 0.31988 0.32025 Eigenvalues --- 0.32062 0.32142 0.32163 0.32199 0.32204 Eigenvalues --- 0.32211 0.32223 0.32235 0.32242 0.32289 Eigenvalues --- 0.32323 0.32528 0.32689 0.32731 0.32775 Eigenvalues --- 0.33010 0.33047 0.33649 0.33765 0.35158 Eigenvalues --- 0.41575 0.54782 0.99262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.55448665D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55614 0.28478 0.12694 0.02251 0.00963 Iteration 1 RMS(Cart)= 0.00242777 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94799 0.00011 0.00009 0.00009 0.00018 2.94817 R2 2.92678 -0.00005 -0.00012 -0.00012 -0.00024 2.92654 R3 2.05868 -0.00005 0.00001 -0.00005 -0.00004 2.05864 R4 2.06477 0.00009 0.00019 -0.00004 0.00015 2.06492 R5 2.87808 -0.00001 -0.00011 0.00017 0.00006 2.87814 R6 2.07262 0.00001 0.00008 -0.00006 0.00002 2.07264 R7 2.05793 0.00006 0.00018 -0.00006 0.00012 2.05806 R8 2.97089 0.00002 -0.00015 0.00015 0.00000 2.97089 R9 2.96456 0.00009 0.00007 0.00010 0.00017 2.96473 R10 2.07215 0.00010 0.00025 -0.00008 0.00017 2.07232 R11 2.53318 0.00002 -0.00007 0.00012 0.00005 2.53324 R12 2.88306 -0.00006 -0.00009 0.00007 -0.00002 2.88305 R13 2.83575 0.00001 -0.00028 0.00031 0.00004 2.83578 R14 2.05348 0.00002 0.00007 -0.00003 0.00005 2.05353 R15 2.92849 0.00001 0.00004 -0.00005 -0.00001 2.92848 R16 2.89540 -0.00004 -0.00001 -0.00007 -0.00008 2.89532 R17 2.06874 0.00004 0.00007 0.00000 0.00007 2.06881 R18 2.07070 0.00004 0.00012 -0.00004 0.00008 2.07078 R19 2.06172 0.00002 0.00008 -0.00001 0.00007 2.06179 R20 2.06969 0.00003 0.00008 -0.00001 0.00007 2.06976 R21 2.06960 0.00005 0.00011 -0.00002 0.00009 2.06969 R22 2.05708 0.00014 0.00019 -0.00001 0.00018 2.05726 R23 2.98646 0.00004 -0.00003 0.00005 0.00002 2.98648 R24 2.06061 0.00003 0.00011 -0.00004 0.00008 2.06069 R25 2.06707 0.00005 0.00013 -0.00003 0.00010 2.06717 R26 3.00235 0.00007 0.00011 0.00013 0.00024 3.00259 R27 2.97429 0.00001 0.00008 -0.00016 -0.00008 2.97420 R28 2.07222 0.00008 0.00024 -0.00009 0.00014 2.07236 R29 2.91264 0.00010 0.00020 0.00004 0.00024 2.91288 R30 2.05867 0.00003 0.00005 0.00002 0.00007 2.05874 R31 2.07094 0.00003 0.00009 -0.00004 0.00005 2.07100 R32 2.91850 -0.00010 -0.00015 0.00002 -0.00013 2.91837 R33 2.31743 -0.00008 -0.00006 0.00002 -0.00004 2.31739 R34 2.96627 -0.00004 -0.00020 0.00028 0.00008 2.96635 R35 2.91705 0.00012 0.00011 0.00015 0.00025 2.91730 R36 2.90985 0.00003 -0.00012 0.00018 0.00006 2.90990 R37 3.55488 0.00006 -0.00054 0.00071 0.00018 3.55506 R38 3.57803 -0.00006 0.00037 -0.00060 -0.00024 3.57779 R39 2.88698 -0.00004 -0.00003 -0.00016 -0.00019 2.88679 R40 2.06613 0.00006 0.00014 -0.00003 0.00011 2.06624 R41 2.07807 0.00005 0.00012 -0.00004 0.00008 2.07815 R42 2.87982 0.00004 0.00009 -0.00007 0.00002 2.87983 R43 2.06525 0.00006 0.00009 0.00002 0.00012 2.06536 R44 2.07165 0.00005 0.00013 -0.00002 0.00011 2.07176 R45 2.07293 0.00006 0.00013 -0.00001 0.00012 2.07305 R46 2.07363 0.00004 0.00011 -0.00004 0.00007 2.07370 R47 2.05033 0.00007 0.00019 -0.00011 0.00008 2.05040 R48 2.06787 0.00005 0.00015 -0.00006 0.00009 2.06796 R49 2.06851 0.00004 0.00010 -0.00001 0.00008 2.06860 R50 3.46568 0.00005 -0.00010 0.00027 0.00017 3.46585 R51 3.45778 -0.00004 0.00016 -0.00028 -0.00012 3.45766 R52 2.87540 0.00002 0.00000 0.00006 0.00007 2.87546 R53 2.06861 0.00004 0.00013 -0.00005 0.00008 2.06869 R54 2.06676 0.00004 0.00014 -0.00005 0.00009 2.06685 R55 2.06752 0.00007 0.00011 0.00004 0.00015 2.06766 R56 2.06551 0.00004 0.00010 -0.00002 0.00008 2.06559 A1 1.81077 -0.00001 -0.00007 -0.00001 -0.00008 1.81069 A2 1.94894 -0.00001 0.00011 -0.00003 0.00008 1.94902 A3 1.94693 0.00005 0.00024 0.00001 0.00026 1.94718 A4 1.95423 -0.00002 -0.00009 -0.00019 -0.00028 1.95395 A5 1.92158 0.00000 0.00007 -0.00008 -0.00001 1.92157 A6 1.88198 -0.00001 -0.00024 0.00027 0.00004 1.88202 A7 1.81324 0.00002 0.00010 0.00013 0.00023 1.81347 A8 1.94351 0.00001 -0.00006 0.00001 -0.00005 1.94346 A9 1.95355 0.00001 0.00033 -0.00019 0.00015 1.95369 A10 1.91903 -0.00005 -0.00057 0.00020 -0.00037 1.91866 A11 1.96487 0.00002 0.00018 -0.00007 0.00011 1.96498 A12 1.87081 0.00000 0.00000 -0.00008 -0.00008 1.87074 A13 1.78777 -0.00004 -0.00008 -0.00023 -0.00031 1.78746 A14 1.94852 0.00015 0.00027 0.00003 0.00030 1.94881 A15 1.95790 -0.00004 -0.00019 0.00014 -0.00006 1.95784 A16 1.98692 -0.00011 -0.00001 -0.00011 -0.00012 1.98679 A17 1.92433 0.00006 -0.00013 0.00020 0.00006 1.92440 A18 1.86070 -0.00001 0.00013 -0.00001 0.00012 1.86082 A19 2.21834 0.00023 0.00013 0.00021 0.00034 2.21868 A20 1.85990 -0.00004 0.00020 -0.00004 0.00016 1.86006 A21 2.16507 -0.00019 -0.00048 -0.00008 -0.00056 2.16451 A22 2.19302 0.00018 0.00040 -0.00003 0.00037 2.19339 A23 2.05697 -0.00011 -0.00015 -0.00013 -0.00028 2.05668 A24 2.02645 -0.00008 -0.00026 0.00010 -0.00015 2.02630 A25 1.67292 0.00007 0.00027 0.00025 0.00052 1.67344 A26 1.92918 -0.00003 0.00010 -0.00012 -0.00002 1.92915 A27 1.99730 -0.00003 -0.00012 -0.00009 -0.00021 1.99709 A28 1.96194 0.00000 0.00010 0.00001 0.00011 1.96205 A29 2.03963 -0.00009 -0.00019 -0.00033 -0.00052 2.03911 A30 1.86053 0.00007 -0.00011 0.00025 0.00014 1.86068 A31 1.91348 -0.00002 -0.00001 -0.00008 -0.00009 1.91339 A32 1.92557 -0.00001 0.00003 -0.00007 -0.00005 1.92552 A33 1.98290 0.00004 0.00027 -0.00020 0.00007 1.98297 A34 1.88259 0.00001 -0.00002 0.00001 0.00000 1.88258 A35 1.87432 0.00000 -0.00013 0.00018 0.00005 1.87437 A36 1.88170 -0.00001 -0.00016 0.00018 0.00002 1.88173 A37 1.91616 0.00000 -0.00008 0.00009 0.00001 1.91617 A38 1.93139 -0.00003 0.00001 -0.00018 -0.00017 1.93121 A39 1.98175 -0.00002 0.00016 -0.00017 -0.00001 1.98174 A40 1.87605 0.00002 0.00008 -0.00001 0.00006 1.87611 A41 1.87699 0.00002 -0.00008 0.00021 0.00013 1.87712 A42 1.87768 0.00001 -0.00010 0.00009 -0.00001 1.87767 A43 2.01011 -0.00003 -0.00003 0.00006 0.00003 2.01014 A44 1.90890 0.00003 0.00017 0.00003 0.00020 1.90910 A45 1.93036 -0.00002 -0.00050 0.00038 -0.00012 1.93024 A46 1.87847 0.00000 0.00014 -0.00019 -0.00005 1.87842 A47 1.86952 0.00002 0.00034 -0.00044 -0.00010 1.86942 A48 1.85993 0.00000 -0.00011 0.00014 0.00004 1.85997 A49 2.03546 0.00001 0.00017 0.00007 0.00024 2.03569 A50 1.92588 -0.00002 0.00009 -0.00048 -0.00039 1.92549 A51 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-0.97945 D155 -1.01806 0.00002 0.00059 0.00044 0.00103 -1.01702 D156 3.13257 0.00000 0.00048 0.00052 0.00100 3.13357 D157 1.07358 0.00000 0.00061 0.00025 0.00086 1.07444 D158 -0.98908 -0.00003 -0.00035 0.00007 -0.00028 -0.98937 D159 3.12441 -0.00002 -0.00061 0.00031 -0.00031 3.12410 D160 1.10484 -0.00002 -0.00046 0.00014 -0.00032 1.10452 D161 1.13649 -0.00001 -0.00024 -0.00009 -0.00033 1.13616 D162 -1.03321 -0.00001 -0.00050 0.00014 -0.00035 -1.03356 D163 -3.05277 -0.00001 -0.00034 -0.00003 -0.00037 -3.05314 D164 -3.08367 0.00000 -0.00030 0.00023 -0.00008 -3.08375 D165 1.02982 0.00000 -0.00057 0.00046 -0.00010 1.02972 D166 -0.98975 0.00000 -0.00041 0.00029 -0.00011 -0.98986 D167 0.72372 0.00000 0.00081 -0.00162 -0.00081 0.72291 D168 2.82214 0.00000 0.00081 -0.00162 -0.00080 2.82134 D169 -1.39595 0.00000 0.00073 -0.00159 -0.00086 -1.39682 D170 0.63937 -0.00001 -0.00138 0.00168 0.00030 0.63967 D171 2.73444 0.00000 -0.00113 0.00147 0.00034 2.73478 D172 -1.47526 0.00001 -0.00116 0.00151 0.00035 -1.47490 D173 -0.90391 0.00001 0.00038 -0.00006 0.00032 -0.90359 D174 -2.94686 0.00001 -0.00002 0.00038 0.00035 -2.94651 D175 1.20190 0.00001 0.00010 0.00024 0.00035 1.20224 D176 -2.94852 0.00000 0.00030 0.00000 0.00029 -2.94822 D177 1.29171 0.00000 -0.00010 0.00043 0.00033 1.29204 D178 -0.84271 0.00000 0.00002 0.00030 0.00032 -0.84239 D179 1.21468 0.00001 0.00056 -0.00017 0.00039 1.21507 D180 -0.82828 0.00001 0.00016 0.00026 0.00043 -0.82785 D181 -2.96270 0.00001 0.00029 0.00013 0.00042 -2.96229 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009563 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-2.262839D-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 -2.702030 -1.043398 -1.811727 2 6 0 -1.796722 -1.797749 -0.789333 3 6 0 -3.337142 0.092728 -0.972565 4 6 0 -2.121327 -1.137089 0.544021 5 6 0 -1.253077 -0.765407 1.495345 6 6 0 -3.542404 -0.594613 0.426367 7 6 0 -4.599566 -1.723393 0.327467 8 6 0 -4.015125 0.352291 1.534226 9 6 0 0.242504 -0.816093 1.383260 10 6 0 0.930575 0.539564 0.951577 11 6 0 -2.416645 1.362325 -0.926179 12 6 0 -0.898373 1.125115 -0.805417 13 6 0 -0.020039 1.659896 0.346760 14 6 0 2.270936 0.250456 0.178953 15 6 0 2.955204 1.551335 -0.280009 16 6 0 2.021475 2.425959 -1.114764 17 6 0 0.817721 2.833433 -0.273729 18 6 0 -0.811286 2.324473 1.493708 19 8 0 -0.323331 0.598518 -1.751914 20 16 0 2.089784 -0.915917 -1.285929 21 16 0 3.464498 -0.577419 1.393270 22 6 0 3.545307 -1.968927 -0.916660 23 6 0 3.577647 -2.214838 0.584618 24 1 0 -2.125100 -0.656271 -2.650801 25 1 0 -3.482182 -1.694215 -2.213983 26 1 0 -2.044897 -2.865289 -0.747874 27 1 0 -0.741353 -1.722518 -1.047449 28 1 0 -4.301347 0.419173 -1.380399 29 1 0 -1.649769 -0.279121 2.382496 30 1 0 -4.734987 -2.187523 1.309690 31 1 0 -5.565977 -1.313309 0.013336 32 1 0 -4.329372 -2.515126 -0.372922 33 1 0 -5.023600 0.714343 1.307271 34 1 0 -4.061606 -0.170575 2.495465 35 1 0 -3.375144 1.223315 1.664263 36 1 0 0.525258 -1.576548 0.654645 37 1 0 0.689835 -1.115024 2.335703 38 1 0 1.290155 1.018130 1.870440 39 1 0 -2.778814 2.055840 -0.168061 40 1 0 -2.529605 1.859494 -1.896289 41 1 0 3.866314 1.297975 -0.828852 42 1 0 3.267130 2.113122 0.612437 43 1 0 1.704931 1.889353 -2.012751 44 1 0 2.556084 3.325758 -1.441089 45 1 0 0.139385 3.478048 -0.846235 46 1 0 1.179721 3.444199 0.562999 47 1 0 -1.508527 1.654279 1.985623 48 1 0 -0.113461 2.689600 2.253478 49 1 0 -1.371239 3.190615 1.126942 50 1 0 3.412698 -2.900559 -1.475990 51 1 0 4.467482 -1.485215 -1.251117 52 1 0 4.521295 -2.668618 0.902109 53 1 0 2.749024 -2.854509 0.899243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182038 0.1782459 0.1624666 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 2573.3893282258 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 = 2573.3071410372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000349 -0.000107 -0.000034 Ang= -0.04 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= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 2899 1281. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2899 1281. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532218 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000025691 -0.000046531 0.000019265 2 6 0.000060084 0.000007288 0.000000256 3 6 -0.000014714 0.000006887 0.000029245 4 6 -0.000019239 -0.000002404 0.000009350 5 6 -0.000020549 -0.000008027 0.000018048 6 6 -0.000012722 0.000009498 -0.000003674 7 6 -0.000006800 -0.000027577 0.000019375 8 6 -0.000010206 0.000007388 -0.000018378 9 6 0.000015102 -0.000021651 -0.000035445 10 6 0.000023770 0.000086479 -0.000080397 11 6 0.000034596 -0.000014497 0.000025553 12 6 -0.000038922 0.000025150 0.000022733 13 6 -0.000018286 0.000028189 0.000000144 14 6 0.000020625 -0.000065155 0.000152103 15 6 -0.000000143 0.000042529 -0.000005691 16 6 0.000025906 0.000010799 0.000029358 17 6 0.000042870 0.000021417 -0.000003570 18 6 -0.000054169 -0.000010602 -0.000008804 19 8 -0.000041157 -0.000056685 -0.000023902 20 16 -0.000018963 0.000051711 -0.000020382 21 16 -0.000029789 0.000031658 -0.000083348 22 6 -0.000002385 0.000006569 -0.000000149 23 6 -0.000014954 -0.000039758 -0.000013390 24 1 -0.000005550 0.000009922 -0.000005554 25 1 0.000009547 0.000012524 -0.000017904 26 1 0.000023828 -0.000009417 0.000025567 27 1 -0.000010917 -0.000004331 0.000023308 28 1 0.000025983 0.000000486 -0.000027634 29 1 -0.000003579 -0.000034419 -0.000007218 30 1 0.000009709 -0.000017272 0.000011084 31 1 0.000014622 -0.000005948 -0.000012035 32 1 0.000019488 -0.000003848 0.000012228 33 1 0.000005548 -0.000006346 -0.000010832 34 1 0.000007937 -0.000018964 0.000014228 35 1 0.000001907 -0.000010115 -0.000017478 36 1 0.000008908 0.000011814 -0.000016040 37 1 0.000023422 -0.000010089 0.000015961 38 1 0.000014757 -0.000024548 0.000011912 39 1 0.000012792 -0.000002309 -0.000019549 40 1 0.000005570 0.000005901 -0.000013391 41 1 -0.000022078 0.000014613 0.000000594 42 1 -0.000006820 -0.000009560 0.000000073 43 1 0.000000962 0.000029385 -0.000012805 44 1 -0.000019245 0.000012433 -0.000015340 45 1 -0.000003565 0.000004577 -0.000023024 46 1 -0.000012218 -0.000007365 0.000001043 47 1 0.000010225 0.000010156 0.000028144 48 1 -0.000005142 -0.000030644 -0.000000034 49 1 -0.000004682 -0.000010668 -0.000016261 50 1 0.000009400 0.000022597 0.000009369 51 1 -0.000009501 0.000008270 0.000008919 52 1 -0.000004035 0.000012152 0.000016316 53 1 0.000008465 0.000008335 0.000008054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152103 RMS 0.000026133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085891 RMS 0.000019221 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 4 3 5 6 7 8 9 10 11 12 DE= -1.25D-06 DEPred=-2.26D-06 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0556D-01 5.4235D-02 Trust test= 5.54D-01 RLast= 1.81D-02 DXMaxT set to 3.01D-01 ITU= 1 1 0 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00223 0.00237 0.00246 0.00276 0.00455 Eigenvalues --- 0.00527 0.00571 0.00651 0.00681 0.00790 Eigenvalues --- 0.01020 0.01364 0.01698 0.01795 0.01925 Eigenvalues --- 0.02126 0.02412 0.02877 0.02971 0.03233 Eigenvalues --- 0.03769 0.03829 0.03936 0.04055 0.04159 Eigenvalues --- 0.04185 0.04374 0.04450 0.04581 0.04601 Eigenvalues --- 0.04752 0.04840 0.04945 0.05061 0.05149 Eigenvalues --- 0.05180 0.05199 0.05256 0.05419 0.05544 Eigenvalues --- 0.05573 0.05592 0.05606 0.05633 0.05658 Eigenvalues --- 0.05761 0.05872 0.06145 0.06244 0.06660 Eigenvalues --- 0.06863 0.06951 0.07630 0.07748 0.07820 Eigenvalues --- 0.07908 0.08162 0.08205 0.08384 0.08774 Eigenvalues --- 0.08855 0.09140 0.09304 0.09506 0.09749 Eigenvalues --- 0.09942 0.10126 0.10338 0.10796 0.10898 Eigenvalues --- 0.10939 0.11232 0.11400 0.12006 0.12389 Eigenvalues --- 0.13169 0.14312 0.15492 0.15738 0.15943 Eigenvalues --- 0.15979 0.15999 0.16000 0.16005 0.16012 Eigenvalues --- 0.16026 0.16093 0.16319 0.16442 0.17524 Eigenvalues --- 0.18981 0.19967 0.20123 0.20471 0.21277 Eigenvalues --- 0.21436 0.22272 0.23078 0.23929 0.24704 Eigenvalues --- 0.24738 0.25708 0.26050 0.26293 0.26550 Eigenvalues --- 0.26812 0.27071 0.27378 0.27454 0.27776 Eigenvalues --- 0.28071 0.28138 0.28328 0.28523 0.28681 Eigenvalues --- 0.29174 0.29593 0.30193 0.30861 0.31196 Eigenvalues --- 0.31613 0.31728 0.31823 0.31853 0.31880 Eigenvalues --- 0.31895 0.31934 0.31948 0.31984 0.32021 Eigenvalues --- 0.32056 0.32147 0.32165 0.32189 0.32199 Eigenvalues --- 0.32213 0.32220 0.32224 0.32242 0.32246 Eigenvalues --- 0.32340 0.32534 0.32718 0.32737 0.32798 Eigenvalues --- 0.32903 0.33021 0.33492 0.33694 0.34593 Eigenvalues --- 0.41993 0.54734 0.99248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.26350003D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53398 0.23588 0.13996 0.07397 0.01621 Iteration 1 RMS(Cart)= 0.00095627 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94817 0.00003 -0.00003 0.00011 0.00008 2.94825 R2 2.92654 0.00000 0.00005 -0.00006 -0.00001 2.92653 R3 2.05864 0.00002 0.00003 0.00000 0.00003 2.05867 R4 2.06492 0.00002 0.00004 0.00003 0.00007 2.06499 R5 2.87814 -0.00002 -0.00009 0.00000 -0.00009 2.87805 R6 2.07264 0.00001 0.00004 -0.00001 0.00003 2.07266 R7 2.05806 0.00002 0.00005 0.00003 0.00008 2.05813 R8 2.97089 0.00000 -0.00008 0.00006 -0.00002 2.97087 R9 2.96473 0.00000 -0.00004 0.00003 0.00000 2.96472 R10 2.07232 0.00004 0.00006 0.00005 0.00011 2.07243 R11 2.53324 0.00000 -0.00006 0.00004 -0.00002 2.53321 R12 2.88305 0.00001 -0.00004 0.00002 -0.00002 2.88303 R13 2.83578 -0.00002 -0.00017 0.00012 -0.00005 2.83573 R14 2.05353 0.00002 0.00002 0.00002 0.00004 2.05357 R15 2.92848 0.00000 0.00003 -0.00004 -0.00001 2.92846 R16 2.89532 0.00000 0.00003 -0.00005 -0.00002 2.89530 R17 2.06881 0.00001 0.00001 0.00002 0.00003 2.06885 R18 2.07078 0.00002 0.00003 0.00002 0.00005 2.07083 R19 2.06179 0.00000 0.00002 0.00001 0.00002 2.06181 R20 2.06976 0.00001 0.00002 0.00002 0.00004 2.06980 R21 2.06969 0.00002 0.00002 0.00003 0.00005 2.06974 R22 2.05726 0.00000 0.00003 0.00002 0.00004 2.05730 R23 2.98648 0.00000 -0.00003 -0.00002 -0.00005 2.98644 R24 2.06069 0.00001 0.00003 0.00001 0.00004 2.06072 R25 2.06717 0.00002 0.00003 0.00003 0.00006 2.06723 R26 3.00259 -0.00001 -0.00007 0.00012 0.00005 3.00264 R27 2.97420 0.00009 0.00006 0.00009 0.00015 2.97436 R28 2.07236 0.00003 0.00007 0.00003 0.00010 2.07246 R29 2.91288 0.00004 0.00000 0.00016 0.00016 2.91304 R30 2.05874 0.00001 0.00000 0.00004 0.00004 2.05877 R31 2.07100 0.00001 0.00003 0.00000 0.00003 2.07103 R32 2.91837 -0.00005 -0.00003 0.00004 0.00001 2.91838 R33 2.31739 -0.00002 -0.00001 0.00000 -0.00002 2.31737 R34 2.96635 -0.00005 -0.00014 0.00000 -0.00014 2.96621 R35 2.91730 0.00001 -0.00006 0.00014 0.00008 2.91738 R36 2.90990 0.00000 -0.00010 0.00013 0.00004 2.90994 R37 3.55506 0.00006 -0.00038 0.00047 0.00009 3.55515 R38 3.57779 -0.00007 0.00029 -0.00055 -0.00026 3.57754 R39 2.88679 0.00001 0.00008 -0.00011 -0.00004 2.88675 R40 2.06624 0.00002 0.00003 0.00003 0.00006 2.06630 R41 2.07815 0.00002 0.00003 0.00002 0.00005 2.07820 R42 2.87983 0.00000 0.00005 -0.00005 0.00000 2.87983 R43 2.06536 0.00002 0.00000 0.00006 0.00006 2.06542 R44 2.07176 0.00002 0.00002 0.00004 0.00006 2.07181 R45 2.07305 0.00002 0.00002 0.00004 0.00006 2.07311 R46 2.07370 0.00002 0.00003 0.00001 0.00004 2.07375 R47 2.05040 0.00003 0.00007 0.00000 0.00007 2.05047 R48 2.06796 0.00002 0.00004 0.00003 0.00007 2.06803 R49 2.06860 0.00002 0.00002 0.00002 0.00004 2.06864 R50 3.46585 0.00002 -0.00013 0.00017 0.00004 3.46589 R51 3.45766 -0.00001 0.00013 -0.00016 -0.00003 3.45764 R52 2.87546 0.00000 -0.00002 0.00009 0.00006 2.87552 R53 2.06869 0.00002 0.00004 0.00001 0.00005 2.06873 R54 2.06685 0.00001 0.00004 0.00001 0.00004 2.06689 R55 2.06766 0.00002 -0.00001 0.00007 0.00006 2.06773 R56 2.06559 0.00001 0.00002 0.00002 0.00004 2.06563 A1 1.81069 -0.00001 0.00000 0.00009 0.00009 1.81078 A2 1.94902 0.00001 0.00003 0.00004 0.00007 1.94909 A3 1.94718 0.00001 0.00001 0.00007 0.00008 1.94726 A4 1.95395 0.00002 0.00008 -0.00012 -0.00003 1.95392 A5 1.92157 -0.00001 0.00004 -0.00013 -0.00009 1.92148 A6 1.88202 -0.00001 -0.00015 0.00004 -0.00011 1.88190 A7 1.81347 0.00001 -0.00006 0.00005 0.00000 1.81347 A8 1.94346 0.00002 -0.00002 0.00021 0.00019 1.94365 A9 1.95369 0.00000 0.00012 -0.00011 0.00000 1.95369 A10 1.91866 -0.00001 -0.00014 0.00006 -0.00008 1.91858 A11 1.96498 -0.00002 0.00005 -0.00014 -0.00009 1.96489 A12 1.87074 0.00000 0.00004 -0.00006 -0.00002 1.87072 A13 1.78746 0.00001 0.00009 0.00004 0.00014 1.78760 A14 1.94881 0.00002 0.00002 0.00005 0.00007 1.94888 A15 1.95784 0.00000 -0.00009 0.00010 0.00001 1.95785 A16 1.98679 -0.00002 0.00006 -0.00027 -0.00020 1.98659 A17 1.92440 0.00000 -0.00011 0.00010 -0.00002 1.92438 A18 1.86082 0.00000 0.00002 -0.00001 0.00000 1.86083 A19 2.21868 -0.00005 -0.00009 -0.00003 -0.00012 2.21856 A20 1.86006 -0.00001 0.00003 -0.00012 -0.00008 1.85998 A21 2.16451 0.00006 0.00000 0.00017 0.00018 2.16468 A22 2.19339 -0.00005 0.00004 -0.00028 -0.00025 2.19314 A23 2.05668 0.00004 0.00005 0.00008 0.00013 2.05682 A24 2.02630 0.00002 -0.00007 0.00016 0.00010 2.02639 A25 1.67344 0.00000 -0.00010 0.00018 0.00008 1.67352 A26 1.92915 0.00003 0.00006 0.00013 0.00018 1.92934 A27 1.99709 -0.00003 0.00004 -0.00024 -0.00020 1.99689 A28 1.96205 -0.00001 0.00000 -0.00004 -0.00005 1.96200 A29 2.03911 0.00003 0.00015 -0.00006 0.00009 2.03920 A30 1.86068 -0.00002 -0.00013 0.00005 -0.00008 1.86060 A31 1.91339 -0.00001 0.00004 -0.00011 -0.00006 1.91332 A32 1.92552 0.00000 0.00004 -0.00001 0.00003 1.92555 A33 1.98297 0.00002 0.00011 -0.00002 0.00010 1.98306 A34 1.88258 0.00000 -0.00001 0.00000 -0.00001 1.88258 A35 1.87437 -0.00001 -0.00010 0.00006 -0.00004 1.87433 A36 1.88173 -0.00001 -0.00010 0.00008 -0.00002 1.88171 A37 1.91617 -0.00001 -0.00005 -0.00001 -0.00006 1.91611 A38 1.93121 0.00001 0.00009 -0.00008 0.00001 1.93122 A39 1.98174 0.00001 0.00010 -0.00004 0.00006 1.98180 A40 1.87611 0.00000 0.00001 0.00000 0.00001 1.87612 A41 1.87712 -0.00001 -0.00011 0.00007 -0.00004 1.87708 A42 1.87767 0.00000 -0.00005 0.00007 0.00002 1.87769 A43 2.01014 0.00001 -0.00004 0.00008 0.00004 2.01018 A44 1.90910 -0.00002 -0.00001 -0.00008 -0.00009 1.90901 A45 1.93024 -0.00001 -0.00021 0.00013 -0.00009 1.93015 A46 1.87842 0.00002 0.00010 -0.00009 0.00002 1.87844 A47 1.86942 0.00000 0.00025 -0.00014 0.00010 1.86952 A48 1.85997 0.00001 -0.00008 0.00011 0.00003 1.86000 A49 2.03569 -0.00002 -0.00002 0.00013 0.00011 2.03581 A50 1.92549 0.00005 0.00024 -0.00008 0.00016 1.92565 A51 1.86317 -0.00002 -0.00031 0.00008 -0.00023 1.86294 A52 2.04000 -0.00001 -0.00001 0.00007 0.00007 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-0.00002 -0.00041 -0.00043 -0.98980 D159 3.12410 0.00000 -0.00016 -0.00018 -0.00034 3.12376 D160 1.10452 0.00000 -0.00006 -0.00034 -0.00040 1.10412 D161 1.13616 0.00000 0.00007 -0.00047 -0.00040 1.13575 D162 -1.03356 0.00000 -0.00008 -0.00024 -0.00031 -1.03387 D163 -3.05314 0.00000 0.00002 -0.00040 -0.00038 -3.05352 D164 -3.08375 0.00000 -0.00009 -0.00031 -0.00040 -3.08416 D165 1.02972 0.00000 -0.00024 -0.00008 -0.00032 1.02940 D166 -0.98986 0.00000 -0.00014 -0.00024 -0.00038 -0.99024 D167 0.72291 -0.00002 0.00072 -0.00043 0.00029 0.72320 D168 2.82134 -0.00001 0.00071 -0.00044 0.00027 2.82161 D169 -1.39682 0.00000 0.00070 -0.00042 0.00028 -1.39654 D170 0.63967 0.00001 -0.00078 -0.00005 -0.00084 0.63884 D171 2.73478 0.00001 -0.00067 -0.00008 -0.00075 2.73403 D172 -1.47490 0.00001 -0.00069 -0.00013 -0.00081 -1.47572 D173 -0.90359 0.00001 0.00005 0.00032 0.00037 -0.90322 D174 -2.94651 0.00000 -0.00019 0.00040 0.00022 -2.94629 D175 1.20224 0.00001 -0.00011 0.00052 0.00041 1.20265 D176 -2.94822 0.00000 0.00002 0.00030 0.00032 -2.94790 D177 1.29204 -0.00001 -0.00022 0.00039 0.00017 1.29221 D178 -0.84239 0.00000 -0.00014 0.00050 0.00036 -0.84203 D179 1.21507 0.00001 0.00012 0.00028 0.00040 1.21547 D180 -0.82785 0.00000 -0.00012 0.00037 0.00025 -0.82760 D181 -2.96229 0.00001 -0.00004 0.00048 0.00044 -2.96184 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005104 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-5.560168D-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 -2.700432 -1.044355 -1.811501 2 6 0 -1.796311 -1.798673 -0.787968 3 6 0 -3.336668 0.091806 -0.973247 4 6 0 -2.121577 -1.137134 0.544731 5 6 0 -1.253682 -0.764748 1.496086 6 6 0 -3.542624 -0.594860 0.425903 7 6 0 -4.599584 -1.723841 0.327260 8 6 0 -4.016180 0.352744 1.532789 9 6 0 0.241884 -0.815598 1.384223 10 6 0 0.930138 0.539695 0.951783 11 6 0 -2.416820 1.361860 -0.926564 12 6 0 -0.898315 1.125600 -0.805779 13 6 0 -0.020258 1.660126 0.346737 14 6 0 2.270619 0.250194 0.179348 15 6 0 2.954934 1.550938 -0.279989 16 6 0 2.021223 2.425386 -1.114915 17 6 0 0.817727 2.833394 -0.273769 18 6 0 -0.811472 2.325049 1.493566 19 8 0 -0.322771 0.599947 -1.752484 20 16 0 2.089418 -0.916246 -1.285535 21 16 0 3.464339 -0.577406 1.393486 22 6 0 3.546013 -1.968094 -0.917081 23 6 0 3.579199 -2.214354 0.584155 24 1 0 -2.122564 -0.657237 -2.649953 25 1 0 -3.480137 -1.695162 -2.214741 26 1 0 -2.044965 -2.866095 -0.745978 27 1 0 -0.740651 -1.724071 -1.045253 28 1 0 -4.300778 0.417675 -1.381922 29 1 0 -1.650561 -0.277690 2.382756 30 1 0 -4.735729 -2.186960 1.309879 31 1 0 -5.565819 -1.314181 0.011940 32 1 0 -4.328801 -2.516325 -0.372071 33 1 0 -5.024821 0.713988 1.305184 34 1 0 -4.062645 -0.169307 2.494503 35 1 0 -3.376787 1.224314 1.662243 36 1 0 0.524590 -1.576548 0.656078 37 1 0 0.688998 -1.114068 2.336952 38 1 0 1.289752 1.018534 1.870551 39 1 0 -2.779588 2.055135 -0.168485 40 1 0 -2.530003 1.859054 -1.896653 41 1 0 3.866040 1.297422 -0.828828 42 1 0 3.266923 2.112987 0.612305 43 1 0 1.704387 1.888494 -2.012664 44 1 0 2.555957 3.324978 -1.441704 45 1 0 0.139528 3.478205 -0.846278 46 1 0 1.180033 3.444091 0.562908 47 1 0 -1.508622 1.654898 1.985746 48 1 0 -0.113676 2.690485 2.253266 49 1 0 -1.371520 3.191084 1.126624 50 1 0 3.414019 -2.899754 -1.476555 51 1 0 4.467670 -1.483521 -1.251794 52 1 0 4.523494 -2.667208 0.901161 53 1 0 2.751453 -2.855175 0.898822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181836 0.1782385 0.1624596 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 2573.3297780383 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 = 2573.2475956904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000044 -0.000039 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2909 1506. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2898 1280. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532256 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.000022858 0.000000373 0.000009429 2 6 -0.000012029 -0.000015461 -0.000018467 3 6 -0.000006094 -0.000007344 0.000033285 4 6 -0.000001849 -0.000018191 -0.000019848 5 6 -0.000010396 -0.000011315 -0.000008211 6 6 0.000005327 -0.000002941 -0.000003222 7 6 0.000001027 -0.000012914 0.000003287 8 6 0.000008155 -0.000015062 0.000003775 9 6 0.000000698 -0.000004904 -0.000000364 10 6 0.000010053 0.000014345 -0.000016302 11 6 -0.000016286 -0.000014553 -0.000006620 12 6 0.000024400 0.000028109 0.000039253 13 6 -0.000007258 0.000005611 -0.000006833 14 6 0.000003259 -0.000045607 0.000069941 15 6 -0.000010089 0.000025720 -0.000008177 16 6 -0.000016133 -0.000002630 -0.000001624 17 6 0.000004133 0.000007088 -0.000014851 18 6 -0.000015646 0.000008202 -0.000002687 19 8 0.000025883 0.000014306 -0.000013170 20 16 -0.000002963 0.000040937 0.000005873 21 16 -0.000004700 0.000014707 -0.000052979 22 6 -0.000000565 0.000005587 0.000009526 23 6 0.000002888 -0.000001701 -0.000005077 24 1 0.000005669 0.000006380 0.000007336 25 1 0.000011445 0.000002393 0.000007071 26 1 0.000010953 -0.000006176 0.000003911 27 1 -0.000002726 0.000003453 -0.000000755 28 1 0.000005076 -0.000003900 0.000006323 29 1 -0.000005352 -0.000012705 -0.000004854 30 1 0.000003881 -0.000011289 0.000002774 31 1 0.000006824 -0.000007814 0.000003511 32 1 0.000005218 -0.000005605 0.000002403 33 1 -0.000001534 -0.000010486 -0.000000002 34 1 -0.000000615 -0.000017048 -0.000000578 35 1 0.000004927 -0.000005892 0.000005637 36 1 0.000001805 -0.000003619 0.000001349 37 1 0.000000544 -0.000002600 -0.000002131 38 1 -0.000001125 -0.000003561 -0.000000250 39 1 -0.000014457 0.000000966 -0.000005298 40 1 -0.000000559 0.000003482 -0.000000767 41 1 -0.000002622 0.000009541 0.000000187 42 1 -0.000009357 0.000008105 0.000000780 43 1 -0.000002951 -0.000006266 -0.000000993 44 1 -0.000006563 0.000015148 -0.000005619 45 1 -0.000004020 0.000003126 -0.000002657 46 1 -0.000012868 0.000006143 -0.000005864 47 1 0.000001855 0.000003261 0.000006084 48 1 -0.000009822 -0.000002944 -0.000007244 49 1 -0.000007563 0.000006322 -0.000008070 50 1 0.000008239 0.000005602 0.000005200 51 1 0.000004196 0.000008631 -0.000000026 52 1 0.000002214 0.000005191 -0.000004569 53 1 0.000004616 -0.000000207 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069941 RMS 0.000012886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050350 RMS 0.000008113 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 4 3 5 6 7 8 9 10 11 12 13 DE= -3.84D-07 DEPred=-5.56D-07 R= 6.90D-01 Trust test= 6.90D-01 RLast= 7.35D-03 DXMaxT set to 3.01D-01 ITU= 0 1 1 0 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00222 0.00239 0.00250 0.00274 0.00455 Eigenvalues --- 0.00555 0.00589 0.00668 0.00684 0.00786 Eigenvalues --- 0.01092 0.01349 0.01700 0.01881 0.01939 Eigenvalues --- 0.02087 0.02465 0.02863 0.02911 0.03183 Eigenvalues --- 0.03775 0.03877 0.03943 0.04080 0.04157 Eigenvalues --- 0.04168 0.04380 0.04486 0.04590 0.04670 Eigenvalues --- 0.04753 0.04817 0.04941 0.05095 0.05151 Eigenvalues --- 0.05179 0.05204 0.05310 0.05455 0.05533 Eigenvalues --- 0.05565 0.05592 0.05605 0.05632 0.05680 Eigenvalues --- 0.05751 0.05903 0.06136 0.06246 0.06609 Eigenvalues --- 0.06856 0.06967 0.07681 0.07741 0.07851 Eigenvalues --- 0.07935 0.08142 0.08237 0.08399 0.08769 Eigenvalues --- 0.08860 0.09187 0.09294 0.09509 0.09722 Eigenvalues --- 0.09977 0.10209 0.10323 0.10822 0.10896 Eigenvalues --- 0.10929 0.11234 0.11496 0.11991 0.12366 Eigenvalues --- 0.13077 0.14286 0.15526 0.15838 0.15923 Eigenvalues --- 0.15969 0.15981 0.16000 0.16003 0.16010 Eigenvalues --- 0.16081 0.16099 0.16332 0.16828 0.17462 Eigenvalues --- 0.18122 0.19718 0.20167 0.20696 0.21068 Eigenvalues --- 0.21416 0.22067 0.23070 0.23927 0.24692 Eigenvalues --- 0.24852 0.25807 0.26065 0.26324 0.26530 Eigenvalues --- 0.27009 0.27259 0.27365 0.27416 0.27667 Eigenvalues --- 0.28064 0.28135 0.28358 0.28619 0.28685 Eigenvalues --- 0.29281 0.30168 0.30596 0.31017 0.31205 Eigenvalues --- 0.31605 0.31685 0.31851 0.31860 0.31886 Eigenvalues --- 0.31910 0.31937 0.31958 0.32010 0.32029 Eigenvalues --- 0.32056 0.32131 0.32164 0.32198 0.32207 Eigenvalues --- 0.32213 0.32217 0.32237 0.32241 0.32248 Eigenvalues --- 0.32337 0.32641 0.32712 0.32745 0.32797 Eigenvalues --- 0.33015 0.33079 0.33669 0.33925 0.35084 Eigenvalues --- 0.41560 0.54811 0.99192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.08473717D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.68439 0.19100 0.06368 0.03965 0.02127 Iteration 1 RMS(Cart)= 0.00048180 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94825 -0.00002 -0.00004 0.00002 -0.00001 2.94823 R2 2.92653 0.00000 0.00002 -0.00006 -0.00004 2.92649 R3 2.05867 0.00000 -0.00001 0.00002 0.00001 2.05868 R4 2.06499 0.00000 -0.00002 0.00005 0.00003 2.06502 R5 2.87805 0.00000 0.00001 0.00000 0.00001 2.87806 R6 2.07266 0.00000 0.00000 0.00001 0.00001 2.07267 R7 2.05813 0.00001 -0.00002 0.00006 0.00004 2.05818 R8 2.97087 -0.00001 -0.00001 -0.00001 -0.00002 2.97085 R9 2.96472 -0.00001 -0.00001 -0.00001 -0.00002 2.96471 R10 2.07243 0.00000 -0.00003 0.00006 0.00003 2.07246 R11 2.53321 -0.00001 -0.00001 0.00001 0.00000 2.53321 R12 2.88303 -0.00001 0.00000 0.00000 0.00000 2.88303 R13 2.83573 -0.00001 -0.00003 0.00001 -0.00002 2.83572 R14 2.05357 0.00000 -0.00001 0.00003 0.00002 2.05359 R15 2.92846 0.00000 0.00001 -0.00002 0.00000 2.92846 R16 2.89530 0.00002 0.00002 0.00002 0.00003 2.89533 R17 2.06885 0.00000 -0.00001 0.00002 0.00001 2.06886 R18 2.07083 0.00000 -0.00001 0.00003 0.00002 2.07085 R19 2.06181 0.00000 -0.00001 0.00003 0.00002 2.06183 R20 2.06980 0.00000 -0.00001 0.00003 0.00001 2.06981 R21 2.06974 0.00000 -0.00002 0.00004 0.00002 2.06976 R22 2.05730 -0.00001 -0.00001 0.00002 0.00001 2.05730 R23 2.98644 -0.00002 0.00001 -0.00011 -0.00010 2.98634 R24 2.06072 0.00000 -0.00001 0.00002 0.00001 2.06073 R25 2.06723 0.00000 -0.00002 0.00004 0.00002 2.06725 R26 3.00264 -0.00001 -0.00002 -0.00006 -0.00008 3.00256 R27 2.97436 0.00002 -0.00002 0.00009 0.00007 2.97442 R28 2.07246 0.00000 -0.00002 0.00006 0.00004 2.07250 R29 2.91304 -0.00002 -0.00006 0.00004 -0.00001 2.91303 R30 2.05877 -0.00001 -0.00002 0.00002 0.00000 2.05877 R31 2.07103 0.00000 -0.00001 0.00002 0.00002 2.07104 R32 2.91838 0.00001 0.00000 -0.00003 -0.00003 2.91835 R33 2.31737 -0.00001 0.00000 -0.00001 -0.00001 2.31736 R34 2.96621 0.00002 0.00001 -0.00002 -0.00002 2.96619 R35 2.91738 -0.00001 -0.00005 0.00005 0.00000 2.91739 R36 2.90994 0.00001 -0.00004 0.00009 0.00006 2.91000 R37 3.55515 0.00004 -0.00012 0.00030 0.00019 3.55533 R38 3.57754 -0.00005 0.00016 -0.00046 -0.00030 3.57723 R39 2.88675 0.00001 0.00003 0.00000 0.00003 2.88678 R40 2.06630 0.00000 -0.00002 0.00003 0.00002 2.06632 R41 2.07820 0.00000 -0.00001 0.00004 0.00002 2.07823 R42 2.87983 0.00001 0.00000 0.00002 0.00002 2.87986 R43 2.06542 -0.00002 -0.00002 0.00001 -0.00001 2.06541 R44 2.07181 0.00000 -0.00002 0.00004 0.00002 2.07184 R45 2.07311 0.00000 -0.00002 0.00004 0.00002 2.07313 R46 2.07375 0.00000 -0.00001 0.00003 0.00002 2.07377 R47 2.05047 0.00001 -0.00001 0.00006 0.00005 2.05052 R48 2.06803 0.00000 -0.00002 0.00004 0.00002 2.06805 R49 2.06864 0.00000 -0.00001 0.00003 0.00002 2.06866 R50 3.46589 0.00000 -0.00005 0.00008 0.00003 3.46592 R51 3.45764 0.00000 0.00005 -0.00009 -0.00005 3.45759 R52 2.87552 -0.00001 -0.00003 0.00003 0.00000 2.87553 R53 2.06873 0.00000 -0.00001 0.00003 0.00002 2.06875 R54 2.06689 0.00000 -0.00001 0.00002 0.00001 2.06691 R55 2.06773 0.00000 -0.00003 0.00004 0.00001 2.06774 R56 2.06563 0.00000 -0.00001 0.00003 0.00002 2.06564 A1 1.81078 0.00000 -0.00003 -0.00005 -0.00008 1.81070 A2 1.94909 -0.00001 -0.00002 0.00000 -0.00002 1.94907 A3 1.94726 0.00000 -0.00003 0.00009 0.00006 1.94733 A4 1.95392 0.00000 0.00003 -0.00003 0.00000 1.95392 A5 1.92148 0.00000 0.00004 0.00001 0.00005 1.92153 A6 1.88190 0.00000 0.00000 -0.00002 -0.00001 1.88189 A7 1.81347 0.00000 -0.00001 0.00003 0.00002 1.81348 A8 1.94365 0.00000 -0.00007 0.00005 -0.00002 1.94363 A9 1.95369 0.00000 0.00002 0.00000 0.00002 1.95372 A10 1.91858 0.00000 0.00000 -0.00009 -0.00009 1.91849 A11 1.96489 0.00001 0.00004 0.00003 0.00007 1.96495 A12 1.87072 0.00000 0.00001 -0.00001 0.00000 1.87072 A13 1.78760 0.00001 -0.00002 -0.00009 -0.00010 1.78750 A14 1.94888 -0.00001 -0.00003 -0.00003 -0.00006 1.94882 A15 1.95785 0.00000 -0.00002 0.00003 0.00002 1.95786 A16 1.98659 0.00001 0.00008 -0.00002 0.00006 1.98665 A17 1.92438 -0.00001 -0.00002 0.00002 0.00001 1.92439 A18 1.86083 0.00001 0.00000 0.00007 0.00008 1.86090 A19 2.21856 0.00000 0.00001 0.00000 0.00001 2.21857 A20 1.85998 0.00001 0.00004 -0.00004 0.00000 1.85998 A21 2.16468 -0.00001 -0.00005 0.00011 0.00006 2.16474 A22 2.19314 0.00001 0.00008 -0.00011 -0.00003 2.19311 A23 2.05682 -0.00001 -0.00003 0.00005 0.00002 2.05684 A24 2.02639 0.00000 -0.00004 0.00006 0.00001 2.02641 A25 1.67352 -0.00001 -0.00006 0.00001 -0.00005 1.67347 A26 1.92934 -0.00001 -0.00004 0.00000 -0.00004 1.92929 A27 1.99689 0.00002 0.00008 0.00001 0.00009 1.99698 A28 1.96200 0.00001 0.00002 -0.00005 -0.00004 1.96197 A29 2.03920 0.00000 0.00001 0.00003 0.00004 2.03924 A30 1.86060 0.00000 -0.00001 0.00000 -0.00001 1.86059 A31 1.91332 0.00000 0.00003 -0.00003 0.00000 1.91332 A32 1.92555 0.00000 0.00000 0.00002 0.00002 1.92557 A33 1.98306 0.00000 -0.00001 0.00001 0.00001 1.98307 A34 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A35 1.87433 0.00000 -0.00001 0.00000 -0.00001 1.87432 A36 1.88171 0.00000 -0.00002 0.00000 -0.00002 1.88169 A37 1.91611 0.00000 0.00001 -0.00002 -0.00001 1.91610 A38 1.93122 0.00000 0.00002 -0.00001 0.00001 1.93124 A39 1.98180 0.00001 0.00000 0.00004 0.00004 1.98184 A40 1.87612 0.00000 0.00000 -0.00001 -0.00001 1.87611 A41 1.87708 0.00000 -0.00001 0.00001 -0.00001 1.87707 A42 1.87769 -0.00001 -0.00002 -0.00002 -0.00004 1.87765 A43 2.01018 -0.00001 -0.00001 -0.00014 -0.00015 2.01003 A44 1.90901 0.00001 0.00001 -0.00001 0.00001 1.90901 A45 1.93015 -0.00001 -0.00002 0.00001 -0.00001 1.93014 A46 1.87844 0.00000 0.00001 0.00003 0.00004 1.87848 A47 1.86952 0.00001 0.00002 0.00005 0.00008 1.86960 A48 1.86000 0.00000 -0.00003 0.00008 0.00005 1.86005 A49 2.03581 -0.00001 -0.00004 -0.00014 -0.00019 2.03562 A50 1.92565 0.00001 0.00000 0.00014 0.00014 1.92579 A51 1.86294 0.00000 0.00001 -0.00005 -0.00004 1.86289 A52 2.04006 0.00001 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0.00001 0.00011 0.00001 0.00012 -0.98968 D159 3.12376 0.00000 0.00005 -0.00001 0.00004 3.12380 D160 1.10412 0.00000 0.00009 -0.00003 0.00007 1.10418 D161 1.13575 0.00001 0.00012 0.00002 0.00014 1.13589 D162 -1.03387 0.00000 0.00007 0.00000 0.00007 -1.03381 D163 -3.05352 0.00000 0.00011 -0.00002 0.00009 -3.05343 D164 -3.08416 0.00000 0.00009 -0.00002 0.00007 -3.08409 D165 1.02940 0.00000 0.00003 -0.00003 0.00000 1.02940 D166 -0.99024 0.00000 0.00007 -0.00005 0.00002 -0.99022 D167 0.72320 0.00000 0.00014 -0.00034 -0.00019 0.72301 D168 2.82161 0.00000 0.00015 -0.00038 -0.00023 2.82138 D169 -1.39654 0.00000 0.00014 -0.00034 -0.00019 -1.39673 D170 0.63884 0.00001 0.00002 0.00010 0.00011 0.63895 D171 2.73403 0.00000 0.00001 0.00009 0.00010 2.73413 D172 -1.47572 0.00000 0.00003 0.00007 0.00010 -1.47562 D173 -0.90322 0.00000 -0.00010 0.00017 0.00007 -0.90315 D174 -2.94629 0.00000 -0.00011 0.00016 0.00005 -2.94624 D175 1.20265 0.00000 -0.00015 0.00027 0.00012 1.20277 D176 -2.94790 0.00000 -0.00009 0.00018 0.00009 -2.94781 D177 1.29221 0.00000 -0.00010 0.00017 0.00007 1.29228 D178 -0.84203 0.00000 -0.00014 0.00028 0.00014 -0.84189 D179 1.21547 0.00000 -0.00010 0.00018 0.00008 1.21555 D180 -0.82760 0.00000 -0.00011 0.00016 0.00005 -0.82755 D181 -2.96184 0.00000 -0.00015 0.00027 0.00013 -2.96172 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002275 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-1.285321D-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 -2.701333 -1.044401 -1.811442 2 6 0 -1.796554 -1.798297 -0.788192 3 6 0 -3.337110 0.091923 -0.973100 4 6 0 -2.121652 -1.136874 0.544614 5 6 0 -1.253652 -0.764663 1.495940 6 6 0 -3.542780 -0.594751 0.426077 7 6 0 -4.599587 -1.723880 0.327521 8 6 0 -4.016323 0.352706 1.533119 9 6 0 0.241887 -0.815775 1.383962 10 6 0 0.930126 0.539505 0.951640 11 6 0 -2.416915 1.361726 -0.926762 12 6 0 -0.898515 1.124943 -0.805762 13 6 0 -0.020452 1.659726 0.346606 14 6 0 2.270800 0.250270 0.179369 15 6 0 2.954775 1.551178 -0.280112 16 6 0 2.020875 2.425511 -1.114976 17 6 0 0.817226 2.833214 -0.273878 18 6 0 -0.811801 2.324394 1.493491 19 8 0 -0.323016 0.599182 -1.752428 20 16 0 2.090025 -0.916392 -1.285516 21 16 0 3.464774 -0.576727 1.393417 22 6 0 3.546842 -1.967892 -0.916858 23 6 0 3.580065 -2.213791 0.584437 24 1 0 -2.123957 -0.657463 -2.650323 25 1 0 -3.481223 -1.695379 -2.214095 26 1 0 -2.044820 -2.865807 -0.746027 27 1 0 -0.740992 -1.723343 -1.045869 28 1 0 -4.301296 0.417952 -1.381511 29 1 0 -1.650394 -0.277605 2.382684 30 1 0 -4.735491 -2.187107 1.310129 31 1 0 -5.565952 -1.314356 0.012390 32 1 0 -4.328808 -2.516279 -0.371923 33 1 0 -5.024980 0.713969 1.305580 34 1 0 -4.062773 -0.169475 2.494776 35 1 0 -3.376952 1.224273 1.662722 36 1 0 0.524408 -1.576658 0.655668 37 1 0 0.689010 -1.114432 2.336642 38 1 0 1.289513 1.018363 1.870514 39 1 0 -2.779519 2.055417 -0.168985 40 1 0 -2.529854 1.858617 -1.897044 41 1 0 3.865909 1.297837 -0.829003 42 1 0 3.266730 2.113304 0.612160 43 1 0 1.704174 1.888648 -2.012784 44 1 0 2.555434 3.325243 -1.441709 45 1 0 0.138878 3.477903 -0.846368 46 1 0 1.179395 3.443980 0.562820 47 1 0 -1.508177 1.653764 1.986172 48 1 0 -0.114076 2.690745 2.252833 49 1 0 -1.372766 3.189799 1.126430 50 1 0 3.415006 -2.899726 -1.476097 51 1 0 4.468415 -1.483228 -1.251691 52 1 0 4.524478 -2.666351 0.901534 53 1 0 2.752495 -2.854795 0.899220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182499 0.1782084 0.1624436 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 2573.3074412646 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 = 2573.2252600672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000011 -0.000039 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2256 1473. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2657 719. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532260 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008617 -0.000004793 0.000005804 2 6 0.000007882 0.000018293 0.000005712 3 6 0.000014513 0.000000641 0.000012580 4 6 0.000003344 -0.000018252 -0.000006987 5 6 0.000009760 0.000003474 0.000005001 6 6 -0.000001883 -0.000010495 -0.000004140 7 6 0.000013945 -0.000006501 0.000008952 8 6 0.000001656 -0.000017278 0.000000302 9 6 -0.000006473 0.000002016 0.000001317 10 6 -0.000004422 -0.000016528 0.000004535 11 6 0.000004714 0.000004103 -0.000007237 12 6 -0.000022608 -0.000020018 -0.000023242 13 6 0.000006326 -0.000004647 0.000006601 14 6 -0.000003597 -0.000024085 0.000022364 15 6 -0.000004385 0.000010329 -0.000013219 16 6 -0.000010856 0.000009004 -0.000004884 17 6 -0.000001850 0.000003380 -0.000013008 18 6 -0.000004774 -0.000010765 -0.000004372 19 8 0.000015206 0.000025271 -0.000000328 20 16 0.000008913 0.000022345 0.000001788 21 16 0.000009604 0.000004819 -0.000021517 22 6 0.000001742 0.000003997 0.000004413 23 6 0.000005969 0.000014520 0.000005088 24 1 0.000001078 0.000004910 0.000007204 25 1 -0.000000502 -0.000010705 0.000010044 26 1 0.000006632 -0.000003597 0.000003154 27 1 0.000019913 0.000004027 -0.000002250 28 1 -0.000002091 -0.000006638 0.000011398 29 1 -0.000001597 0.000007649 0.000006447 30 1 0.000002408 -0.000011606 -0.000000940 31 1 0.000002769 -0.000010150 0.000008192 32 1 0.000012677 -0.000015598 0.000004638 33 1 -0.000004036 -0.000009056 0.000004501 34 1 -0.000005785 -0.000013079 -0.000004893 35 1 -0.000003687 -0.000002342 -0.000001622 36 1 0.000001356 -0.000004969 0.000005640 37 1 -0.000006371 0.000001615 -0.000005531 38 1 -0.000010016 0.000007530 -0.000003715 39 1 -0.000002478 0.000003917 0.000005159 40 1 0.000001544 0.000003701 0.000005498 41 1 0.000003765 0.000007935 -0.000002915 42 1 -0.000008883 0.000012570 -0.000002839 43 1 -0.000001849 0.000004623 -0.000000022 44 1 -0.000000017 0.000017641 -0.000000624 45 1 -0.000007467 0.000007353 0.000004177 46 1 -0.000009997 0.000012419 -0.000008616 47 1 -0.000020986 -0.000011523 -0.000014451 48 1 -0.000010359 0.000007633 -0.000007670 49 1 -0.000012016 0.000001595 0.000003220 50 1 0.000006887 -0.000000755 0.000002802 51 1 0.000008070 0.000009307 -0.000001230 52 1 0.000004810 0.000001686 -0.000007842 53 1 0.000002120 -0.000004921 -0.000002438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025271 RMS 0.000009283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031181 RMS 0.000006394 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 4 3 5 6 7 8 9 10 11 12 13 14 DE= -4.08D-08 DEPred=-1.29D-07 R= 3.17D-01 Trust test= 3.17D-01 RLast= 4.55D-03 DXMaxT set to 3.01D-01 ITU= 0 0 1 1 0 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00218 0.00242 0.00252 0.00275 0.00448 Eigenvalues --- 0.00569 0.00658 0.00680 0.00708 0.00790 Eigenvalues --- 0.01093 0.01322 0.01699 0.01893 0.01942 Eigenvalues --- 0.02087 0.02578 0.02894 0.03060 0.03314 Eigenvalues --- 0.03758 0.03906 0.03998 0.04091 0.04138 Eigenvalues --- 0.04194 0.04390 0.04555 0.04603 0.04681 Eigenvalues --- 0.04757 0.04802 0.04951 0.05151 0.05168 Eigenvalues --- 0.05178 0.05238 0.05392 0.05497 0.05544 Eigenvalues --- 0.05584 0.05587 0.05605 0.05646 0.05740 Eigenvalues --- 0.05778 0.05903 0.06076 0.06239 0.06600 Eigenvalues --- 0.06916 0.06929 0.07727 0.07802 0.07891 Eigenvalues --- 0.08074 0.08209 0.08389 0.08586 0.08769 Eigenvalues --- 0.08883 0.09194 0.09366 0.09528 0.09737 Eigenvalues --- 0.10032 0.10242 0.10316 0.10736 0.10904 Eigenvalues --- 0.10931 0.11236 0.11562 0.11992 0.12464 Eigenvalues --- 0.13019 0.14499 0.15378 0.15546 0.15902 Eigenvalues --- 0.15970 0.15987 0.16000 0.16003 0.16034 Eigenvalues --- 0.16070 0.16098 0.16310 0.16596 0.17059 Eigenvalues --- 0.17646 0.19624 0.20169 0.20692 0.21074 Eigenvalues --- 0.21463 0.22144 0.23067 0.23932 0.24722 Eigenvalues --- 0.24901 0.26034 0.26114 0.26321 0.26589 Eigenvalues --- 0.27133 0.27272 0.27386 0.27584 0.28045 Eigenvalues --- 0.28054 0.28135 0.28398 0.28681 0.28830 Eigenvalues --- 0.29334 0.30407 0.30569 0.31172 0.31229 Eigenvalues --- 0.31630 0.31680 0.31851 0.31864 0.31886 Eigenvalues --- 0.31916 0.31943 0.31962 0.32014 0.32046 Eigenvalues --- 0.32059 0.32155 0.32164 0.32199 0.32208 Eigenvalues --- 0.32215 0.32226 0.32240 0.32244 0.32315 Eigenvalues --- 0.32385 0.32653 0.32711 0.32797 0.32843 Eigenvalues --- 0.33017 0.33413 0.33677 0.33842 0.35526 Eigenvalues --- 0.42035 0.54863 0.99204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.37832707D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.56261 0.35064 0.06690 0.01772 0.00213 Iteration 1 RMS(Cart)= 0.00039901 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94823 -0.00001 0.00000 -0.00003 -0.00004 2.94820 R2 2.92649 0.00001 0.00002 0.00000 0.00003 2.92652 R3 2.05868 0.00000 -0.00001 0.00001 0.00000 2.05868 R4 2.06502 -0.00001 -0.00002 0.00001 -0.00002 2.06500 R5 2.87806 0.00001 0.00000 0.00001 0.00001 2.87807 R6 2.07267 0.00000 -0.00001 0.00000 0.00000 2.07267 R7 2.05818 -0.00001 -0.00003 0.00001 -0.00002 2.05815 R8 2.97085 0.00001 0.00001 0.00000 0.00001 2.97086 R9 2.96471 0.00001 0.00001 -0.00001 0.00000 2.96470 R10 2.07246 -0.00001 -0.00003 0.00001 -0.00002 2.07244 R11 2.53321 -0.00001 0.00000 -0.00002 -0.00002 2.53320 R12 2.88303 0.00000 0.00000 -0.00004 -0.00003 2.88299 R13 2.83572 0.00000 0.00001 -0.00002 -0.00001 2.83570 R14 2.05359 -0.00001 -0.00001 0.00000 -0.00002 2.05357 R15 2.92846 0.00001 0.00000 0.00001 0.00001 2.92847 R16 2.89533 0.00000 -0.00001 0.00002 0.00001 2.89534 R17 2.06886 0.00000 -0.00001 0.00000 -0.00001 2.06885 R18 2.07085 -0.00001 -0.00001 0.00001 -0.00001 2.07084 R19 2.06183 -0.00001 -0.00001 0.00000 -0.00001 2.06182 R20 2.06981 -0.00001 -0.00001 0.00000 -0.00001 2.06980 R21 2.06976 -0.00001 -0.00002 0.00001 -0.00001 2.06975 R22 2.05730 0.00000 -0.00001 0.00000 -0.00001 2.05730 R23 2.98634 0.00001 0.00005 -0.00003 0.00001 2.98636 R24 2.06073 0.00000 -0.00001 0.00000 -0.00001 2.06073 R25 2.06725 -0.00001 -0.00002 0.00001 -0.00001 2.06724 R26 3.00256 0.00000 0.00003 -0.00001 0.00002 3.00258 R27 2.97442 -0.00003 -0.00004 0.00000 -0.00004 2.97439 R28 2.07250 -0.00001 -0.00003 0.00002 -0.00001 2.07249 R29 2.91303 -0.00001 -0.00001 0.00000 -0.00002 2.91301 R30 2.05877 0.00000 0.00000 -0.00001 -0.00001 2.05876 R31 2.07104 0.00000 -0.00001 0.00000 -0.00001 2.07104 R32 2.91835 0.00001 0.00002 0.00000 0.00001 2.91836 R33 2.31736 0.00001 0.00001 0.00000 0.00000 2.31737 R34 2.96619 0.00000 0.00002 0.00000 0.00001 2.96621 R35 2.91739 0.00000 -0.00001 0.00000 -0.00001 2.91738 R36 2.91000 0.00000 -0.00003 0.00004 0.00001 2.91001 R37 3.55533 0.00001 -0.00009 0.00021 0.00012 3.55545 R38 3.57723 -0.00002 0.00016 -0.00033 -0.00017 3.57706 R39 2.88678 0.00000 -0.00001 0.00001 0.00000 2.88678 R40 2.06632 -0.00001 -0.00001 0.00000 -0.00002 2.06630 R41 2.07823 0.00000 -0.00002 0.00001 0.00000 2.07822 R42 2.87986 0.00000 -0.00001 0.00001 0.00000 2.87986 R43 2.06541 -0.00001 0.00000 -0.00001 -0.00002 2.06540 R44 2.07184 -0.00001 -0.00002 0.00000 -0.00001 2.07182 R45 2.07313 -0.00001 -0.00002 0.00000 -0.00001 2.07312 R46 2.07377 -0.00001 -0.00001 0.00000 -0.00001 2.07375 R47 2.05052 -0.00002 -0.00003 0.00001 -0.00002 2.05051 R48 2.06805 -0.00001 -0.00002 0.00001 -0.00001 2.06804 R49 2.06866 -0.00001 -0.00001 0.00000 -0.00001 2.06865 R50 3.46592 -0.00001 -0.00002 0.00003 0.00000 3.46593 R51 3.45759 0.00000 0.00003 -0.00006 -0.00003 3.45756 R52 2.87553 -0.00001 -0.00001 -0.00001 -0.00001 2.87551 R53 2.06875 -0.00001 -0.00001 0.00000 -0.00001 2.06874 R54 2.06691 0.00000 -0.00001 0.00000 -0.00001 2.06689 R55 2.06774 -0.00001 -0.00001 0.00000 -0.00002 2.06773 R56 2.06564 0.00000 -0.00001 0.00001 -0.00001 2.06564 A1 1.81070 0.00001 0.00003 -0.00001 0.00002 1.81072 A2 1.94907 0.00000 0.00000 -0.00002 -0.00001 1.94906 A3 1.94733 -0.00001 -0.00004 0.00001 -0.00003 1.94729 A4 1.95392 0.00000 0.00001 0.00004 0.00005 1.95396 A5 1.92153 0.00000 -0.00001 0.00001 0.00000 1.92153 A6 1.88189 0.00000 0.00001 -0.00003 -0.00002 1.88187 A7 1.81348 0.00000 -0.00001 0.00000 -0.00001 1.81347 A8 1.94363 0.00000 -0.00001 0.00002 0.00001 1.94365 A9 1.95372 0.00000 -0.00001 -0.00002 -0.00003 1.95369 A10 1.91849 0.00000 0.00005 -0.00003 0.00003 1.91851 A11 1.96495 0.00000 -0.00002 0.00004 0.00001 1.96497 A12 1.87072 0.00000 0.00000 -0.00001 -0.00001 1.87072 A13 1.78750 0.00000 0.00004 0.00005 0.00009 1.78759 A14 1.94882 0.00000 0.00002 -0.00002 0.00000 1.94882 A15 1.95786 0.00000 -0.00001 0.00000 -0.00001 1.95785 A16 1.98665 0.00001 -0.00001 0.00001 0.00000 1.98665 A17 1.92439 0.00000 0.00000 -0.00003 -0.00003 1.92435 A18 1.86090 -0.00001 -0.00004 -0.00001 -0.00005 1.86085 A19 2.21857 0.00000 0.00000 0.00002 0.00002 2.21859 A20 1.85998 0.00000 0.00001 0.00001 0.00002 1.85999 A21 2.16474 0.00000 -0.00003 0.00000 -0.00003 2.16470 A22 2.19311 0.00000 0.00003 -0.00004 -0.00001 2.19310 A23 2.05684 0.00000 -0.00002 0.00001 -0.00001 2.05684 A24 2.02641 0.00000 -0.00001 0.00002 0.00001 2.02642 A25 1.67347 0.00000 0.00000 -0.00003 -0.00003 1.67344 A26 1.92929 0.00001 0.00000 0.00004 0.00005 1.92934 A27 1.99698 0.00000 -0.00002 0.00001 -0.00001 1.99697 A28 1.96197 0.00000 0.00002 -0.00002 0.00000 1.96197 A29 2.03924 0.00000 -0.00002 -0.00001 -0.00003 2.03922 A30 1.86059 0.00000 0.00001 0.00001 0.00001 1.86060 A31 1.91332 0.00000 0.00001 0.00000 0.00000 1.91333 A32 1.92557 0.00000 -0.00001 0.00001 0.00001 1.92557 A33 1.98307 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-0.00001 0.00010 0.00009 -0.98959 D159 3.12380 0.00000 0.00001 0.00003 0.00005 3.12385 D160 1.10418 0.00000 0.00001 0.00007 0.00008 1.10427 D161 1.13589 0.00000 -0.00002 0.00012 0.00009 1.13599 D162 -1.03381 0.00000 0.00000 0.00005 0.00005 -1.03376 D163 -3.05343 0.00000 0.00000 0.00009 0.00009 -3.05334 D164 -3.08409 0.00000 0.00000 0.00006 0.00007 -3.08402 D165 1.02940 0.00000 0.00003 0.00000 0.00002 1.02942 D166 -0.99022 0.00000 0.00002 0.00004 0.00006 -0.99016 D167 0.72301 0.00000 0.00008 -0.00033 -0.00025 0.72276 D168 2.82138 0.00000 0.00010 -0.00037 -0.00027 2.82111 D169 -1.39673 0.00000 0.00008 -0.00033 -0.00025 -1.39698 D170 0.63895 0.00000 0.00001 0.00042 0.00043 0.63938 D171 2.73413 0.00000 0.00001 0.00040 0.00041 2.73454 D172 -1.47562 0.00000 0.00001 0.00042 0.00043 -1.47519 D173 -0.90315 0.00000 -0.00007 -0.00005 -0.00012 -0.90327 D174 -2.94624 0.00000 -0.00005 -0.00005 -0.00010 -2.94634 D175 1.20277 0.00000 -0.00009 -0.00002 -0.00011 1.20265 D176 -2.94781 0.00000 -0.00007 -0.00003 -0.00010 -2.94791 D177 1.29228 0.00000 -0.00005 -0.00003 -0.00008 1.29220 D178 -0.84189 0.00000 -0.00010 0.00000 -0.00009 -0.84199 D179 1.21555 0.00000 -0.00007 -0.00005 -0.00013 1.21542 D180 -0.82755 0.00000 -0.00005 -0.00005 -0.00010 -0.82765 D181 -2.96172 0.00000 -0.00010 -0.00002 -0.00012 -2.96184 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002794 0.001800 NO RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-5.562585D-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 -2.701010 -1.044063 -1.811570 2 6 0 -1.796530 -1.798351 -0.788373 3 6 0 -3.336901 0.092067 -0.973025 4 6 0 -2.121537 -1.136990 0.544493 5 6 0 -1.253509 -0.764916 1.495836 6 6 0 -3.542616 -0.594765 0.426073 7 6 0 -4.599512 -1.723813 0.327457 8 6 0 -4.016010 0.352622 1.533246 9 6 0 0.242018 -0.815888 1.383731 10 6 0 0.930205 0.539506 0.951653 11 6 0 -2.416839 1.361955 -0.926487 12 6 0 -0.898411 1.125298 -0.805704 13 6 0 -0.020278 1.659877 0.346714 14 6 0 2.270846 0.250266 0.179367 15 6 0 2.954954 1.551151 -0.280001 16 6 0 2.021157 2.425700 -1.114752 17 6 0 0.817493 2.833368 -0.273655 18 6 0 -0.811518 2.324599 1.493636 19 8 0 -0.323023 0.599683 -1.752521 20 16 0 2.089819 -0.916237 -1.285695 21 16 0 3.464649 -0.577036 1.393232 22 6 0 3.545957 -1.968586 -0.916770 23 6 0 3.578836 -2.214308 0.584554 24 1 0 -2.123412 -0.656963 -2.650227 25 1 0 -3.480850 -1.694869 -2.214573 26 1 0 -2.045082 -2.865800 -0.746375 27 1 0 -0.740948 -1.723646 -1.045989 28 1 0 -4.301084 0.418101 -1.381411 29 1 0 -1.650229 -0.278051 2.382685 30 1 0 -4.735461 -2.187074 1.310037 31 1 0 -5.565841 -1.314208 0.012339 32 1 0 -4.328796 -2.516202 -0.372013 33 1 0 -5.024645 0.713998 1.305809 34 1 0 -4.062443 -0.169631 2.494860 35 1 0 -3.376550 1.224114 1.662888 36 1 0 0.524523 -1.576601 0.655257 37 1 0 0.689229 -1.114750 2.336298 38 1 0 1.289613 1.018200 1.870600 39 1 0 -2.779426 2.055438 -0.168520 40 1 0 -2.529920 1.859050 -1.896645 41 1 0 3.866041 1.297754 -0.828929 42 1 0 3.267005 2.113130 0.612327 43 1 0 1.704449 1.889020 -2.012656 44 1 0 2.555798 3.325432 -1.441329 45 1 0 0.139209 3.478165 -0.846086 46 1 0 1.179683 3.444032 0.563100 47 1 0 -1.508156 1.654129 1.986147 48 1 0 -0.113741 2.690609 2.253087 49 1 0 -1.372161 3.190239 1.126656 50 1 0 3.413601 -2.900405 -1.475899 51 1 0 4.467857 -1.484528 -1.251558 52 1 0 4.522887 -2.667492 0.901809 53 1 0 2.750771 -2.854666 0.899342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182014 0.1782317 0.1624548 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 2573.3291421980 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 = 2573.2469600103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000003 0.000037 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2878 1522. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2345 2234. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532265 A.U. after 6 cycles NFock= 6 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 0.000012019 0.000003250 0.000004895 2 6 -0.000001900 -0.000001853 -0.000000160 3 6 0.000011149 -0.000003043 0.000001647 4 6 0.000005621 -0.000007484 0.000002967 5 6 -0.000004071 -0.000006700 0.000000494 6 6 -0.000000606 -0.000003779 0.000000858 7 6 0.000008068 -0.000010396 0.000000331 8 6 0.000001553 -0.000012363 -0.000001913 9 6 0.000005338 -0.000000170 0.000003257 10 6 -0.000002511 -0.000007968 0.000002282 11 6 -0.000001201 -0.000001076 -0.000005717 12 6 -0.000010884 -0.000005410 -0.000013363 13 6 -0.000001563 -0.000002508 0.000002589 14 6 -0.000005513 -0.000011046 0.000005437 15 6 -0.000001095 0.000010551 -0.000007457 16 6 -0.000004618 0.000012378 -0.000002836 17 6 -0.000010093 0.000004890 -0.000002612 18 6 0.000000142 -0.000001049 -0.000000958 19 8 0.000006463 0.000010224 0.000007959 20 16 -0.000001993 0.000018287 -0.000001730 21 16 0.000000156 -0.000000482 -0.000008623 22 6 0.000005650 0.000003230 0.000000682 23 6 0.000000030 0.000013045 0.000005875 24 1 0.000008919 0.000000620 0.000005146 25 1 0.000009285 -0.000004996 0.000007800 26 1 0.000008741 -0.000006363 0.000003965 27 1 0.000008907 -0.000000984 0.000001741 28 1 0.000001503 -0.000003642 0.000005848 29 1 -0.000003889 -0.000006963 -0.000001701 30 1 0.000003305 -0.000012838 0.000001934 31 1 0.000004627 -0.000010697 0.000005500 32 1 0.000006080 -0.000010063 0.000002692 33 1 -0.000002107 -0.000008992 0.000001618 34 1 -0.000004254 -0.000010908 -0.000002710 35 1 -0.000001762 -0.000002371 -0.000001706 36 1 0.000003121 -0.000005629 0.000000605 37 1 -0.000005486 -0.000004199 -0.000002085 38 1 -0.000006953 0.000005368 -0.000005087 39 1 -0.000001889 0.000001796 0.000002226 40 1 0.000001442 0.000004166 0.000003668 41 1 -0.000000519 0.000009842 -0.000002688 42 1 -0.000007272 0.000009230 -0.000003694 43 1 -0.000001292 0.000012402 -0.000000902 44 1 -0.000002686 0.000014611 -0.000001198 45 1 -0.000006656 0.000010192 0.000000731 46 1 -0.000009101 0.000008867 -0.000006142 47 1 -0.000010796 -0.000005437 -0.000004348 48 1 -0.000010099 0.000005209 -0.000005833 49 1 -0.000008449 0.000001913 -0.000001373 50 1 0.000006711 0.000003518 0.000003234 51 1 0.000005623 0.000009256 0.000000522 52 1 0.000003169 0.000000673 -0.000002199 53 1 0.000001635 -0.000004107 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018287 RMS 0.000006171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011292 RMS 0.000001878 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 4 3 5 6 7 8 9 10 11 12 13 14 15 DE= -4.52D-08 DEPred=-5.56D-08 R= 8.12D-01 Trust test= 8.12D-01 RLast= 2.56D-03 DXMaxT set to 3.01D-01 ITU= 0 0 0 1 1 0 1 -1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00228 0.00238 0.00258 0.00278 0.00446 Eigenvalues --- 0.00572 0.00675 0.00681 0.00724 0.00796 Eigenvalues --- 0.01144 0.01329 0.01706 0.01898 0.01944 Eigenvalues --- 0.02186 0.02571 0.02902 0.03034 0.03329 Eigenvalues --- 0.03791 0.03922 0.03999 0.04152 0.04164 Eigenvalues --- 0.04243 0.04400 0.04539 0.04565 0.04666 Eigenvalues --- 0.04764 0.04798 0.04960 0.05154 0.05164 Eigenvalues --- 0.05180 0.05236 0.05378 0.05525 0.05557 Eigenvalues --- 0.05583 0.05587 0.05608 0.05653 0.05746 Eigenvalues --- 0.05844 0.05954 0.06074 0.06232 0.06672 Eigenvalues --- 0.06905 0.06930 0.07736 0.07816 0.07930 Eigenvalues --- 0.08043 0.08236 0.08393 0.08568 0.08774 Eigenvalues --- 0.08869 0.09181 0.09405 0.09532 0.09748 Eigenvalues --- 0.10036 0.10286 0.10410 0.10816 0.10903 Eigenvalues --- 0.10931 0.11242 0.11639 0.12011 0.12427 Eigenvalues --- 0.13012 0.14360 0.14664 0.15618 0.15886 Eigenvalues --- 0.15977 0.15990 0.16003 0.16010 0.16026 Eigenvalues --- 0.16052 0.16102 0.16185 0.16388 0.17029 Eigenvalues --- 0.17750 0.19566 0.20180 0.20726 0.21142 Eigenvalues --- 0.21438 0.22344 0.23070 0.23936 0.24719 Eigenvalues --- 0.24852 0.26009 0.26181 0.26342 0.26647 Eigenvalues --- 0.27165 0.27178 0.27398 0.27620 0.28058 Eigenvalues --- 0.28086 0.28237 0.28451 0.28675 0.28756 Eigenvalues --- 0.29343 0.30354 0.30743 0.31136 0.31429 Eigenvalues --- 0.31656 0.31725 0.31854 0.31863 0.31889 Eigenvalues --- 0.31904 0.31944 0.31953 0.32025 0.32047 Eigenvalues --- 0.32060 0.32158 0.32167 0.32199 0.32204 Eigenvalues --- 0.32220 0.32225 0.32240 0.32245 0.32258 Eigenvalues --- 0.32357 0.32711 0.32764 0.32795 0.32845 Eigenvalues --- 0.33009 0.33496 0.33835 0.33877 0.34903 Eigenvalues --- 0.42336 0.54958 0.99228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.32056718D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80515 0.08524 0.06697 0.03254 0.01010 Iteration 1 RMS(Cart)= 0.00007924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94820 -0.00001 0.00000 -0.00002 -0.00002 2.94818 R2 2.92652 0.00000 0.00000 0.00000 0.00000 2.92652 R3 2.05868 0.00000 0.00000 0.00000 -0.00001 2.05868 R4 2.06500 0.00000 0.00000 -0.00001 -0.00001 2.06499 R5 2.87807 0.00000 0.00000 0.00001 0.00001 2.87808 R6 2.07267 0.00000 0.00000 0.00000 0.00000 2.07266 R7 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05814 R8 2.97086 -0.00001 0.00000 -0.00003 -0.00002 2.97083 R9 2.96470 0.00000 0.00000 0.00003 0.00003 2.96473 R10 2.07244 0.00000 -0.00001 -0.00001 -0.00002 2.07243 R11 2.53320 0.00000 0.00000 0.00000 0.00000 2.53320 R12 2.88299 0.00000 0.00001 0.00000 0.00001 2.88300 R13 2.83570 0.00000 0.00001 -0.00001 0.00000 2.83570 R14 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R15 2.92847 0.00000 0.00000 0.00000 0.00000 2.92847 R16 2.89534 0.00000 0.00000 0.00001 0.00000 2.89534 R17 2.06885 0.00000 0.00000 -0.00001 -0.00001 2.06884 R18 2.07084 0.00000 0.00000 0.00000 -0.00001 2.07083 R19 2.06182 0.00000 0.00000 0.00000 0.00000 2.06181 R20 2.06980 0.00000 0.00000 0.00000 -0.00001 2.06979 R21 2.06975 0.00000 0.00000 -0.00001 -0.00001 2.06974 R22 2.05730 0.00000 0.00000 -0.00001 -0.00001 2.05729 R23 2.98636 0.00000 0.00001 0.00000 0.00001 2.98637 R24 2.06073 0.00000 0.00000 -0.00001 -0.00001 2.06072 R25 2.06724 0.00000 0.00000 0.00000 -0.00001 2.06723 R26 3.00258 0.00000 0.00000 0.00000 0.00000 3.00258 R27 2.97439 0.00000 -0.00001 0.00001 0.00001 2.97439 R28 2.07249 -0.00001 -0.00001 -0.00001 -0.00002 2.07248 R29 2.91301 0.00000 0.00000 0.00001 0.00001 2.91302 R30 2.05876 0.00000 0.00000 -0.00001 -0.00001 2.05876 R31 2.07104 0.00000 0.00000 -0.00001 -0.00001 2.07103 R32 2.91836 0.00000 0.00000 0.00000 0.00000 2.91836 R33 2.31737 0.00000 0.00000 0.00000 0.00000 2.31737 R34 2.96621 0.00000 0.00000 0.00000 0.00001 2.96622 R35 2.91738 0.00000 0.00000 0.00000 0.00000 2.91737 R36 2.91001 -0.00001 -0.00001 0.00000 -0.00001 2.91000 R37 3.55545 0.00001 -0.00005 0.00012 0.00007 3.55552 R38 3.57706 -0.00001 0.00008 -0.00013 -0.00005 3.57701 R39 2.88678 -0.00001 0.00000 -0.00002 -0.00002 2.88676 R40 2.06630 0.00000 0.00000 -0.00001 -0.00001 2.06629 R41 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 R42 2.87986 0.00000 0.00000 -0.00001 -0.00001 2.87985 R43 2.06540 0.00000 0.00000 0.00000 0.00000 2.06540 R44 2.07182 0.00000 0.00000 -0.00001 -0.00001 2.07181 R45 2.07312 0.00000 0.00000 -0.00001 -0.00001 2.07310 R46 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07375 R47 2.05051 0.00000 -0.00001 -0.00001 -0.00001 2.05049 R48 2.06804 0.00000 0.00000 -0.00001 -0.00002 2.06802 R49 2.06865 0.00000 0.00000 -0.00001 -0.00001 2.06864 R50 3.46593 0.00000 -0.00001 0.00000 -0.00001 3.46592 R51 3.45756 0.00000 0.00001 0.00000 0.00002 3.45757 R52 2.87551 0.00000 0.00000 -0.00001 -0.00001 2.87550 R53 2.06874 0.00000 0.00000 0.00000 -0.00001 2.06873 R54 2.06689 0.00000 0.00000 -0.00001 -0.00001 2.06689 R55 2.06773 0.00000 0.00000 -0.00001 -0.00001 2.06771 R56 2.06564 0.00000 0.00000 -0.00001 -0.00001 2.06563 A1 1.81072 0.00000 0.00000 -0.00001 0.00000 1.81071 A2 1.94906 0.00000 0.00000 -0.00001 -0.00001 1.94904 A3 1.94729 0.00000 -0.00001 -0.00001 -0.00001 1.94728 A4 1.95396 0.00000 -0.00001 0.00001 0.00000 1.95397 A5 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A6 1.88187 0.00000 0.00001 0.00001 0.00002 1.88189 A7 1.81347 0.00000 0.00000 -0.00001 -0.00001 1.81346 A8 1.94365 0.00000 -0.00001 0.00001 0.00000 1.94365 A9 1.95369 0.00000 0.00000 0.00000 0.00000 1.95369 A10 1.91851 0.00000 0.00001 -0.00002 -0.00001 1.91850 A11 1.96497 0.00000 -0.00001 0.00002 0.00001 1.96498 A12 1.87072 0.00000 0.00000 0.00000 0.00000 1.87072 A13 1.78759 0.00000 -0.00001 -0.00001 -0.00002 1.78757 A14 1.94882 0.00000 0.00000 0.00004 0.00004 1.94886 A15 1.95785 0.00000 0.00000 0.00000 0.00000 1.95785 A16 1.98665 0.00000 0.00000 0.00001 0.00002 1.98667 A17 1.92435 0.00000 0.00001 -0.00002 -0.00001 1.92435 A18 1.86085 0.00000 0.00000 -0.00002 -0.00002 1.86084 A19 2.21859 0.00000 0.00000 0.00000 0.00000 2.21859 A20 1.85999 0.00000 0.00000 -0.00001 -0.00001 1.85998 A21 2.16470 0.00000 0.00000 0.00002 0.00002 2.16473 A22 2.19310 0.00000 0.00001 -0.00002 0.00000 2.19309 A23 2.05684 0.00000 0.00000 0.00000 0.00000 2.05683 A24 2.02642 0.00000 -0.00001 0.00001 0.00001 2.02643 A25 1.67344 0.00000 0.00000 -0.00001 -0.00001 1.67343 A26 1.92934 0.00000 -0.00001 -0.00002 -0.00003 1.92931 A27 1.99697 0.00000 0.00000 0.00000 0.00000 1.99697 A28 1.96197 0.00000 0.00000 0.00001 0.00001 1.96198 A29 2.03922 0.00000 0.00000 0.00002 0.00002 2.03924 A30 1.86060 0.00000 0.00000 0.00000 0.00001 1.86061 A31 1.91333 0.00000 0.00000 0.00000 0.00001 1.91333 A32 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A33 1.98308 0.00000 -0.00001 -0.00001 -0.00002 1.98306 A34 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A35 1.87431 0.00000 0.00000 0.00001 0.00001 1.87433 A36 1.88169 0.00000 0.00000 -0.00001 0.00000 1.88168 A37 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A38 1.93126 0.00000 0.00000 0.00000 0.00000 1.93126 A39 1.98183 0.00000 0.00000 -0.00001 -0.00001 1.98181 A40 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A41 1.87708 0.00000 0.00000 0.00001 0.00001 1.87709 A42 1.87764 0.00000 0.00001 0.00000 0.00000 1.87765 A43 2.01009 0.00000 0.00000 0.00000 0.00000 2.01009 A44 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A45 1.93014 0.00000 0.00001 0.00002 0.00003 1.93016 A46 1.87847 0.00000 0.00000 -0.00001 -0.00001 1.87846 A47 1.86959 0.00000 -0.00001 -0.00001 -0.00002 1.86957 A48 1.86002 0.00000 0.00000 0.00000 0.00000 1.86002 A49 2.03573 0.00000 -0.00001 0.00001 0.00000 2.03573 A50 1.92566 0.00000 0.00001 0.00000 0.00000 1.92566 A51 1.86291 0.00000 0.00001 0.00000 0.00001 1.86291 A52 2.04013 0.00000 -0.00001 0.00001 0.00000 2.04012 A53 1.77959 0.00000 0.00000 0.00000 0.00001 1.77960 A54 1.78463 0.00000 0.00000 -0.00001 -0.00001 1.78462 A55 2.04399 0.00000 0.00000 0.00001 0.00002 2.04401 A56 1.91846 0.00000 -0.00001 -0.00002 -0.00002 1.91843 A57 1.85498 0.00000 0.00000 0.00000 0.00000 1.85498 A58 1.95093 0.00000 -0.00001 -0.00001 -0.00002 1.95091 A59 1.81381 0.00000 0.00000 0.00000 0.00000 1.81381 A60 1.86797 0.00000 0.00001 0.00002 0.00003 1.86800 A61 2.17176 0.00000 0.00000 0.00000 0.00000 2.17176 A62 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 A63 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A64 1.96078 0.00000 0.00000 0.00000 -0.00001 1.96077 A65 1.93730 0.00000 -0.00001 0.00002 0.00001 1.93731 A66 1.90430 0.00000 0.00000 -0.00001 -0.00001 1.90429 A67 1.84144 0.00000 0.00000 -0.00004 -0.00004 1.84140 A68 1.99544 0.00000 0.00000 0.00001 0.00000 1.99545 A69 1.81859 0.00000 0.00002 0.00002 0.00004 1.81864 A70 1.94929 0.00000 0.00000 0.00001 0.00001 1.94930 A71 1.99769 0.00000 0.00002 -0.00001 0.00001 1.99770 A72 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1.13599 0.00000 -0.00001 -0.00003 -0.00005 1.13594 D162 -1.03376 0.00000 0.00000 -0.00001 -0.00001 -1.03377 D163 -3.05334 0.00000 -0.00001 -0.00001 -0.00002 -3.05336 D164 -3.08402 0.00000 0.00000 -0.00003 -0.00003 -3.08405 D165 1.02942 0.00000 0.00001 0.00000 0.00001 1.02943 D166 -0.99016 0.00000 0.00000 0.00000 0.00000 -0.99016 D167 0.72276 0.00000 0.00007 0.00001 0.00008 0.72283 D168 2.82111 0.00000 0.00007 0.00000 0.00008 2.82119 D169 -1.39698 0.00000 0.00007 0.00001 0.00008 -1.39690 D170 0.63938 0.00000 -0.00006 0.00003 -0.00003 0.63935 D171 2.73454 0.00000 -0.00006 0.00003 -0.00003 2.73450 D172 -1.47519 0.00000 -0.00006 0.00003 -0.00003 -1.47522 D173 -0.90327 0.00000 0.00000 -0.00003 -0.00003 -0.90330 D174 -2.94634 0.00000 0.00000 -0.00002 -0.00002 -2.94636 D175 1.20265 0.00000 -0.00001 -0.00004 -0.00005 1.20260 D176 -2.94791 0.00000 -0.00001 -0.00003 -0.00003 -2.94794 D177 1.29220 0.00000 0.00000 -0.00002 -0.00002 1.29218 D178 -0.84199 0.00000 -0.00002 -0.00004 -0.00005 -0.84204 D179 1.21542 0.00000 -0.00001 -0.00004 -0.00004 1.21538 D180 -0.82765 0.00000 0.00000 -0.00003 -0.00003 -0.82768 D181 -2.96184 0.00000 -0.00001 -0.00005 -0.00006 -2.96190 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-6.440557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5486 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,4) 1.523 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5721 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5689 -DE/DX = 0.0 ! ! R10 R(3,28) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3405 -DE/DX = 0.0 ! ! R12 R(4,6) 1.5256 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5006 -DE/DX = 0.0 ! ! R14 R(5,29) 1.0867 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5497 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5321 -DE/DX = 0.0 ! ! R17 R(7,30) 1.0948 -DE/DX = 0.0 ! ! R18 R(7,31) 1.0958 -DE/DX = 0.0 ! ! R19 R(7,32) 1.0911 -DE/DX = 0.0 ! ! R20 R(8,33) 1.0953 -DE/DX = 0.0 ! ! R21 R(8,34) 1.0953 -DE/DX = 0.0 ! ! R22 R(8,35) 1.0887 -DE/DX = 0.0 ! ! R23 R(9,10) 1.5803 -DE/DX = 0.0 ! ! R24 R(9,36) 1.0905 -DE/DX = 0.0 ! ! R25 R(9,37) 1.0939 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5889 -DE/DX = 0.0 ! ! R27 R(10,14) 1.574 -DE/DX = 0.0 ! ! R28 R(10,38) 1.0967 -DE/DX = 0.0 ! ! R29 R(11,12) 1.5415 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0895 -DE/DX = 0.0 ! ! R31 R(11,40) 1.0959 -DE/DX = 0.0 ! ! R32 R(12,13) 1.5443 -DE/DX = 0.0 ! ! R33 R(12,19) 1.2263 -DE/DX = 0.0 ! ! R34 R(13,17) 1.5696 -DE/DX = 0.0 ! ! R35 R(13,18) 1.5438 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5399 -DE/DX = 0.0 ! ! R37 R(14,20) 1.8815 -DE/DX = 0.0 ! ! R38 R(14,21) 1.8929 -DE/DX = 0.0 ! ! R39 R(15,16) 1.5276 -DE/DX = 0.0 ! ! R40 R(15,41) 1.0934 -DE/DX = 0.0 ! ! R41 R(15,42) 1.0997 -DE/DX = 0.0 ! ! R42 R(16,17) 1.524 -DE/DX = 0.0 ! ! R43 R(16,43) 1.093 -DE/DX = 0.0 ! ! R44 R(16,44) 1.0964 -DE/DX = 0.0 ! ! R45 R(17,45) 1.097 -DE/DX = 0.0 ! ! R46 R(17,46) 1.0974 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0851 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0944 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0947 -DE/DX = 0.0 ! ! R50 R(20,22) 1.8341 -DE/DX = 0.0 ! ! R51 R(21,23) 1.8297 -DE/DX = 0.0 ! ! R52 R(22,23) 1.5217 -DE/DX = 0.0 ! ! R53 R(22,50) 1.0947 -DE/DX = 0.0 ! ! R54 R(22,51) 1.0938 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0942 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7465 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.6726 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.5718 -DE/DX = 0.0 ! ! A4 A(3,1,24) 111.9539 -DE/DX = 0.0 ! ! A5 A(3,1,25) 110.0954 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.8235 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.9042 -DE/DX = 0.0 ! ! A8 A(1,2,26) 111.3628 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.9379 -DE/DX = 0.0 ! ! A10 A(4,2,26) 109.9227 -DE/DX = 0.0 ! ! A11 A(4,2,27) 112.5844 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.1843 -DE/DX = 0.0 ! ! A13 A(1,3,6) 102.4213 -DE/DX = 0.0 ! ! A14 A(1,3,11) 111.6591 -DE/DX = 0.0 ! ! A15 A(1,3,28) 112.1768 -DE/DX = 0.0 ! ! A16 A(6,3,11) 113.8267 -DE/DX = 0.0 ! ! A17 A(6,3,28) 110.2574 -DE/DX = 0.0 ! ! A18 A(11,3,28) 106.619 -DE/DX = 0.0 ! ! A19 A(2,4,5) 127.1161 -DE/DX = 0.0 ! ! A20 A(2,4,6) 106.5698 -DE/DX = 0.0 ! ! A21 A(5,4,6) 124.0284 -DE/DX = 0.0 ! ! A22 A(4,5,9) 125.6551 -DE/DX = 0.0 ! ! A23 A(4,5,29) 117.848 -DE/DX = 0.0 ! ! A24 A(9,5,29) 116.1053 -DE/DX = 0.0 ! ! A25 A(3,6,4) 95.8813 -DE/DX = 0.0 ! ! A26 A(3,6,7) 110.543 -DE/DX = 0.0 ! ! A27 A(3,6,8) 114.4179 -DE/DX = 0.0 ! ! A28 A(4,6,7) 112.4126 -DE/DX = 0.0 ! ! A29 A(4,6,8) 116.8386 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.6046 -DE/DX = 0.0 ! ! A31 A(6,7,30) 109.6256 -DE/DX = 0.0 ! ! A32 A(6,7,31) 110.3271 -DE/DX = 0.0 ! ! A33 A(6,7,32) 113.622 -DE/DX = 0.0 ! ! A34 A(30,7,31) 107.8634 -DE/DX = 0.0 ! ! A35 A(30,7,32) 107.3903 -DE/DX = 0.0 ! ! A36 A(31,7,32) 107.8126 -DE/DX = 0.0 ! ! A37 A(6,8,33) 109.7848 -DE/DX = 0.0 ! ! A38 A(6,8,34) 110.6529 -DE/DX = 0.0 ! ! A39 A(6,8,35) 113.5502 -DE/DX = 0.0 ! ! A40 A(33,8,34) 107.4933 -DE/DX = 0.0 ! ! A41 A(33,8,35) 107.5486 -DE/DX = 0.0 ! ! A42 A(34,8,35) 107.581 -DE/DX = 0.0 ! ! A43 A(5,9,10) 115.1696 -DE/DX = 0.0 ! ! A44 A(5,9,36) 109.3775 -DE/DX = 0.0 ! ! A45 A(5,9,37) 110.5887 -DE/DX = 0.0 ! ! A46 A(10,9,36) 107.6284 -DE/DX = 0.0 ! ! A47 A(10,9,37) 107.1197 -DE/DX = 0.0 ! ! A48 A(36,9,37) 106.5713 -DE/DX = 0.0 ! ! A49 A(9,10,13) 116.6386 -DE/DX = 0.0 ! ! A50 A(9,10,14) 110.3321 -DE/DX = 0.0 ! ! A51 A(9,10,38) 106.7367 -DE/DX = 0.0 ! ! A52 A(13,10,14) 116.8907 -DE/DX = 0.0 ! ! A53 A(13,10,38) 101.9631 -DE/DX = 0.0 ! ! A54 A(14,10,38) 102.2516 -DE/DX = 0.0 ! ! A55 A(3,11,12) 117.1122 -DE/DX = 0.0 ! ! A56 A(3,11,39) 109.9194 -DE/DX = 0.0 ! ! A57 A(3,11,40) 106.2824 -DE/DX = 0.0 ! ! A58 A(12,11,39) 111.7802 -DE/DX = 0.0 ! ! A59 A(12,11,40) 103.9239 -DE/DX = 0.0 ! ! A60 A(39,11,40) 107.0268 -DE/DX = 0.0 ! ! A61 A(11,12,13) 124.4324 -DE/DX = 0.0 ! ! A62 A(11,12,19) 117.8716 -DE/DX = 0.0 ! ! A63 A(13,12,19) 117.2404 -DE/DX = 0.0 ! ! A64 A(10,13,12) 112.3445 -DE/DX = 0.0 ! ! A65 A(10,13,17) 110.9992 -DE/DX = 0.0 ! ! A66 A(10,13,18) 109.1081 -DE/DX = 0.0 ! ! A67 A(12,13,17) 105.5067 -DE/DX = 0.0 ! ! A68 A(12,13,18) 114.3304 -DE/DX = 0.0 ! ! A69 A(17,13,18) 104.1978 -DE/DX = 0.0 ! ! A70 A(10,14,15) 111.6861 -DE/DX = 0.0 ! ! A71 A(10,14,20) 114.4594 -DE/DX = 0.0 ! ! A72 A(10,14,21) 107.6288 -DE/DX = 0.0 ! ! A73 A(15,14,20) 109.525 -DE/DX = 0.0 ! ! A74 A(15,14,21) 106.2802 -DE/DX = 0.0 ! ! A75 A(20,14,21) 106.8014 -DE/DX = 0.0 ! ! A76 A(14,15,16) 112.029 -DE/DX = 0.0 ! ! A77 A(14,15,41) 108.914 -DE/DX = 0.0 ! ! A78 A(14,15,42) 108.403 -DE/DX = 0.0 ! ! A79 A(16,15,41) 111.5727 -DE/DX = 0.0 ! ! A80 A(16,15,42) 108.9218 -DE/DX = 0.0 ! ! A81 A(41,15,42) 106.8179 -DE/DX = 0.0 ! ! A82 A(15,16,17) 109.5336 -DE/DX = 0.0 ! ! A83 A(15,16,43) 110.1778 -DE/DX = 0.0 ! ! A84 A(15,16,44) 109.5419 -DE/DX = 0.0 ! ! A85 A(17,16,43) 110.8488 -DE/DX = 0.0 ! ! A86 A(17,16,44) 109.2707 -DE/DX = 0.0 ! ! A87 A(43,16,44) 107.4313 -DE/DX = 0.0 ! ! A88 A(13,17,16) 116.0846 -DE/DX = 0.0 ! ! A89 A(13,17,45) 108.3998 -DE/DX = 0.0 ! ! A90 A(13,17,46) 106.9072 -DE/DX = 0.0 ! ! A91 A(16,17,45) 110.9516 -DE/DX = 0.0 ! ! A92 A(16,17,46) 107.9999 -DE/DX = 0.0 ! ! A93 A(45,17,46) 105.9536 -DE/DX = 0.0 ! ! A94 A(13,18,47) 113.5909 -DE/DX = 0.0 ! ! A95 A(13,18,48) 109.4373 -DE/DX = 0.0 ! ! A96 A(13,18,49) 110.7273 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.5192 -DE/DX = 0.0 ! ! A98 A(47,18,49) 108.1779 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.1411 -DE/DX = 0.0 ! ! A100 A(14,20,22) 97.049 -DE/DX = 0.0 ! ! A101 A(14,21,23) 98.4547 -DE/DX = 0.0 ! ! A102 A(20,22,23) 107.955 -DE/DX = 0.0 ! ! A103 A(20,22,50) 106.8378 -DE/DX = 0.0 ! ! A104 A(20,22,51) 110.7128 -DE/DX = 0.0 ! ! A105 A(23,22,50) 111.659 -DE/DX = 0.0 ! ! A106 A(23,22,51) 110.8092 -DE/DX = 0.0 ! ! A107 A(50,22,51) 108.8008 -DE/DX = 0.0 ! ! A108 A(21,23,22) 106.8714 -DE/DX = 0.0 ! ! A109 A(21,23,52) 107.2365 -DE/DX = 0.0 ! ! A110 A(21,23,53) 110.4669 -DE/DX = 0.0 ! ! A111 A(22,23,52) 111.814 -DE/DX = 0.0 ! ! A112 A(22,23,53) 111.2455 -DE/DX = 0.0 ! ! A113 A(52,23,53) 109.1151 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.3183 -DE/DX = 0.0 ! ! D2 D(3,1,2,26) 124.5973 -DE/DX = 0.0 ! ! D3 D(3,1,2,27) -115.4326 -DE/DX = 0.0 ! ! D4 D(24,1,2,4) 127.074 -DE/DX = 0.0 ! ! D5 D(24,1,2,26) -114.647 -DE/DX = 0.0 ! ! D6 D(24,1,2,27) 5.3231 -DE/DX = 0.0 ! ! D7 D(25,1,2,4) -112.1763 -DE/DX = 0.0 ! ! D8 D(25,1,2,26) 6.1027 -DE/DX = 0.0 ! ! D9 D(25,1,2,27) 126.0729 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -35.7219 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 86.4558 -DE/DX = 0.0 ! ! D12 D(2,1,3,28) -153.9277 -DE/DX = 0.0 ! ! D13 D(24,1,3,6) -156.2877 -DE/DX = 0.0 ! ! D14 D(24,1,3,11) -34.11 -DE/DX = 0.0 ! ! D15 D(24,1,3,28) 85.5065 -DE/DX = 0.0 ! ! D16 D(25,1,3,6) 83.7861 -DE/DX = 0.0 ! ! D17 D(25,1,3,11) -154.0362 -DE/DX = 0.0 ! ! D18 D(25,1,3,28) -34.4197 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -136.5194 -DE/DX = 0.0 ! ! D20 D(1,2,4,6) 26.684 -DE/DX = 0.0 ! ! D21 D(26,2,4,5) 104.2136 -DE/DX = 0.0 ! ! D22 D(26,2,4,6) -92.583 -DE/DX = 0.0 ! ! D23 D(27,2,4,5) -15.1998 -DE/DX = 0.0 ! ! D24 D(27,2,4,6) 148.0036 -DE/DX = 0.0 ! ! D25 D(1,3,6,4) 50.093 -DE/DX = 0.0 ! ! D26 D(1,3,6,7) -66.5175 -DE/DX = 0.0 ! ! D27 D(1,3,6,8) 173.1326 -DE/DX = 0.0 ! ! D28 D(11,3,6,4) -70.598 -DE/DX = 0.0 ! ! D29 D(11,3,6,7) 172.7915 -DE/DX = 0.0 ! ! D30 D(11,3,6,8) 52.4416 -DE/DX = 0.0 ! ! D31 D(28,3,6,4) 169.6497 -DE/DX = 0.0 ! ! D32 D(28,3,6,7) 53.0393 -DE/DX = 0.0 ! ! D33 D(28,3,6,8) -67.3107 -DE/DX = 0.0 ! ! D34 D(1,3,11,12) -39.0042 -DE/DX = 0.0 ! ! D35 D(1,3,11,39) -167.9743 -DE/DX = 0.0 ! ! D36 D(1,3,11,40) 76.5384 -DE/DX = 0.0 ! ! D37 D(6,3,11,12) 76.3603 -DE/DX = 0.0 ! ! D38 D(6,3,11,39) -52.6098 -DE/DX = 0.0 ! ! D39 D(6,3,11,40) -168.0971 -DE/DX = 0.0 ! ! D40 D(28,3,11,12) -161.8498 -DE/DX = 0.0 ! ! D41 D(28,3,11,39) 69.1802 -DE/DX = 0.0 ! ! D42 D(28,3,11,40) -46.3072 -DE/DX = 0.0 ! ! D43 D(2,4,5,9) 5.8542 -DE/DX = 0.0 ! ! D44 D(2,4,5,29) 178.3665 -DE/DX = 0.0 ! ! D45 D(6,4,5,9) -154.6216 -DE/DX = 0.0 ! ! D46 D(6,4,5,29) 17.8906 -DE/DX = 0.0 ! ! D47 D(2,4,6,3) -47.325 -DE/DX = 0.0 ! ! D48 D(2,4,6,7) 67.7673 -DE/DX = 0.0 ! ! D49 D(2,4,6,8) -168.5142 -DE/DX = 0.0 ! ! D50 D(5,4,6,3) 116.5315 -DE/DX = 0.0 ! ! D51 D(5,4,6,7) -128.3763 -DE/DX = 0.0 ! ! D52 D(5,4,6,8) -4.6578 -DE/DX = 0.0 ! ! D53 D(4,5,9,10) 96.0962 -DE/DX = 0.0 ! ! D54 D(4,5,9,36) -25.2349 -DE/DX = 0.0 ! ! D55 D(4,5,9,37) -142.3051 -DE/DX = 0.0 ! ! D56 D(29,5,9,10) -76.5317 -DE/DX = 0.0 ! ! D57 D(29,5,9,36) 162.1372 -DE/DX = 0.0 ! ! D58 D(29,5,9,37) 45.0669 -DE/DX = 0.0 ! ! D59 D(3,6,7,30) -179.6447 -DE/DX = 0.0 ! ! D60 D(3,6,7,31) -60.9989 -DE/DX = 0.0 ! ! D61 D(3,6,7,32) 60.204 -DE/DX = 0.0 ! ! D62 D(4,6,7,30) 74.5171 -DE/DX = 0.0 ! ! D63 D(4,6,7,31) -166.8371 -DE/DX = 0.0 ! ! D64 D(4,6,7,32) -45.6342 -DE/DX = 0.0 ! ! D65 D(8,6,7,30) -54.7256 -DE/DX = 0.0 ! ! D66 D(8,6,7,31) 63.9202 -DE/DX = 0.0 ! ! D67 D(8,6,7,32) -174.8769 -DE/DX = 0.0 ! ! D68 D(3,6,8,33) 66.0092 -DE/DX = 0.0 ! ! D69 D(3,6,8,34) -175.5025 -DE/DX = 0.0 ! ! D70 D(3,6,8,35) -54.4104 -DE/DX = 0.0 ! ! D71 D(4,6,8,33) 176.8537 -DE/DX = 0.0 ! ! D72 D(4,6,8,34) -64.658 -DE/DX = 0.0 ! ! D73 D(4,6,8,35) 56.434 -DE/DX = 0.0 ! ! D74 D(7,6,8,33) -56.5067 -DE/DX = 0.0 ! ! D75 D(7,6,8,34) 61.9817 -DE/DX = 0.0 ! ! D76 D(7,6,8,35) -176.9263 -DE/DX = 0.0 ! ! D77 D(5,9,10,13) -14.7345 -DE/DX = 0.0 ! ! D78 D(5,9,10,14) -151.2442 -DE/DX = 0.0 ! ! D79 D(5,9,10,38) 98.4064 -DE/DX = 0.0 ! ! D80 D(36,9,10,13) 107.5405 -DE/DX = 0.0 ! ! D81 D(36,9,10,14) -28.9691 -DE/DX = 0.0 ! ! D82 D(36,9,10,38) -139.3185 -DE/DX = 0.0 ! ! D83 D(37,9,10,13) -138.191 -DE/DX = 0.0 ! ! D84 D(37,9,10,14) 85.2993 -DE/DX = 0.0 ! ! D85 D(37,9,10,38) -25.0501 -DE/DX = 0.0 ! ! D86 D(9,10,13,12) -51.8287 -DE/DX = 0.0 ! ! D87 D(9,10,13,17) -169.6939 -DE/DX = 0.0 ! ! D88 D(9,10,13,18) 76.0372 -DE/DX = 0.0 ! ! D89 D(14,10,13,12) 81.8194 -DE/DX = 0.0 ! ! D90 D(14,10,13,17) -36.0458 -DE/DX = 0.0 ! ! D91 D(14,10,13,18) -150.3147 -DE/DX = 0.0 ! ! D92 D(38,10,13,12) -167.6526 -DE/DX = 0.0 ! ! D93 D(38,10,13,17) 74.4822 -DE/DX = 0.0 ! ! D94 D(38,10,13,18) -39.7866 -DE/DX = 0.0 ! ! D95 D(9,10,14,15) 178.9286 -DE/DX = 0.0 ! ! D96 D(9,10,14,20) 53.7573 -DE/DX = 0.0 ! ! D97 D(9,10,14,21) -64.781 -DE/DX = 0.0 ! ! D98 D(13,10,14,15) 42.5398 -DE/DX = 0.0 ! ! D99 D(13,10,14,20) -82.6315 -DE/DX = 0.0 ! ! D100 D(13,10,14,21) 158.8301 -DE/DX = 0.0 ! ! D101 D(38,10,14,15) -67.8222 -DE/DX = 0.0 ! ! D102 D(38,10,14,20) 167.0065 -DE/DX = 0.0 ! ! D103 D(38,10,14,21) 48.4681 -DE/DX = 0.0 ! ! D104 D(3,11,12,13) -120.9988 -DE/DX = 0.0 ! ! D105 D(3,11,12,19) 66.9782 -DE/DX = 0.0 ! ! D106 D(39,11,12,13) 7.0811 -DE/DX = 0.0 ! ! D107 D(39,11,12,19) -164.9419 -DE/DX = 0.0 ! ! D108 D(40,11,12,13) 122.1644 -DE/DX = 0.0 ! ! D109 D(40,11,12,19) -49.8587 -DE/DX = 0.0 ! ! D110 D(11,12,13,10) 132.1939 -DE/DX = 0.0 ! ! D111 D(11,12,13,17) -106.7334 -DE/DX = 0.0 ! ! D112 D(11,12,13,18) 7.1449 -DE/DX = 0.0 ! ! D113 D(19,12,13,10) -55.7371 -DE/DX = 0.0 ! ! D114 D(19,12,13,17) 65.3356 -DE/DX = 0.0 ! ! D115 D(19,12,13,18) 179.214 -DE/DX = 0.0 ! ! D116 D(10,13,17,16) 43.4685 -DE/DX = 0.0 ! ! D117 D(10,13,17,45) 169.0905 -DE/DX = 0.0 ! ! D118 D(10,13,17,46) -77.0894 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) -78.4762 -DE/DX = 0.0 ! ! D120 D(12,13,17,45) 47.1458 -DE/DX = 0.0 ! ! D121 D(12,13,17,46) 160.9659 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 160.7782 -DE/DX = 0.0 ! ! D123 D(18,13,17,45) -73.5998 -DE/DX = 0.0 ! ! D124 D(18,13,17,46) 40.2203 -DE/DX = 0.0 ! ! D125 D(10,13,18,47) -65.7643 -DE/DX = 0.0 ! ! D126 D(10,13,18,48) 54.397 -DE/DX = 0.0 ! ! D127 D(10,13,18,49) 172.2823 -DE/DX = 0.0 ! ! D128 D(12,13,18,47) 60.977 -DE/DX = 0.0 ! ! D129 D(12,13,18,48) -178.8617 -DE/DX = 0.0 ! ! D130 D(12,13,18,49) -60.9764 -DE/DX = 0.0 ! ! D131 D(17,13,18,47) 175.6254 -DE/DX = 0.0 ! ! D132 D(17,13,18,48) -64.2133 -DE/DX = 0.0 ! ! D133 D(17,13,18,49) 53.672 -DE/DX = 0.0 ! ! D134 D(10,14,15,16) -54.8152 -DE/DX = 0.0 ! ! D135 D(10,14,15,41) -178.7271 -DE/DX = 0.0 ! ! D136 D(10,14,15,42) 65.4028 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) 73.0488 -DE/DX = 0.0 ! ! D138 D(20,14,15,41) -50.8631 -DE/DX = 0.0 ! ! D139 D(20,14,15,42) -166.7333 -DE/DX = 0.0 ! ! D140 D(21,14,15,16) -171.923 -DE/DX = 0.0 ! ! D141 D(21,14,15,41) 64.1651 -DE/DX = 0.0 ! ! D142 D(21,14,15,42) -51.705 -DE/DX = 0.0 ! ! D143 D(10,14,20,22) -134.4095 -DE/DX = 0.0 ! ! D144 D(15,14,20,22) 99.2898 -DE/DX = 0.0 ! ! D145 D(21,14,20,22) -15.4043 -DE/DX = 0.0 ! ! D146 D(10,14,21,23) 114.4339 -DE/DX = 0.0 ! ! D147 D(15,14,21,23) -125.7823 -DE/DX = 0.0 ! ! D148 D(20,14,21,23) -8.9175 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 61.6428 -DE/DX = 0.0 ! ! D150 D(14,15,16,43) -60.5458 -DE/DX = 0.0 ! ! D151 D(14,15,16,44) -178.5212 -DE/DX = 0.0 ! ! D152 D(41,15,16,17) -175.9459 -DE/DX = 0.0 ! ! D153 D(41,15,16,43) 61.8655 -DE/DX = 0.0 ! ! D154 D(41,15,16,44) -56.11 -DE/DX = 0.0 ! ! D155 D(42,15,16,17) -58.2725 -DE/DX = 0.0 ! ! D156 D(42,15,16,43) 179.5389 -DE/DX = 0.0 ! ! D157 D(42,15,16,44) 61.5635 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) -56.6994 -DE/DX = 0.0 ! ! D159 D(15,16,17,45) 178.9834 -DE/DX = 0.0 ! ! D160 D(15,16,17,46) 63.2697 -DE/DX = 0.0 ! ! D161 D(43,16,17,13) 65.0873 -DE/DX = 0.0 ! ! D162 D(43,16,17,45) -59.23 -DE/DX = 0.0 ! ! D163 D(43,16,17,46) -174.9436 -DE/DX = 0.0 ! ! D164 D(44,16,17,13) -176.7013 -DE/DX = 0.0 ! ! D165 D(44,16,17,45) 58.9815 -DE/DX = 0.0 ! ! D166 D(44,16,17,46) -56.7322 -DE/DX = 0.0 ! ! D167 D(14,20,22,23) 41.4109 -DE/DX = 0.0 ! ! D168 D(14,20,22,50) 161.6378 -DE/DX = 0.0 ! ! D169 D(14,20,22,51) -80.0409 -DE/DX = 0.0 ! ! D170 D(14,21,23,22) 36.6338 -DE/DX = 0.0 ! ! D171 D(14,21,23,52) 156.6774 -DE/DX = 0.0 ! ! D172 D(14,21,23,53) -84.5221 -DE/DX = 0.0 ! ! D173 D(20,22,23,21) -51.7534 -DE/DX = 0.0 ! ! D174 D(20,22,23,52) -168.8129 -DE/DX = 0.0 ! ! D175 D(20,22,23,53) 68.907 -DE/DX = 0.0 ! ! D176 D(50,22,23,21) -168.9027 -DE/DX = 0.0 ! ! D177 D(50,22,23,52) 74.0378 -DE/DX = 0.0 ! ! D178 D(50,22,23,53) -48.2423 -DE/DX = 0.0 ! ! D179 D(51,22,23,21) 69.6386 -DE/DX = 0.0 ! ! D180 D(51,22,23,52) -47.4209 -DE/DX = 0.0 ! ! D181 D(51,22,23,53) -169.701 -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 -2.701010 -1.044063 -1.811570 2 6 0 -1.796530 -1.798351 -0.788373 3 6 0 -3.336901 0.092067 -0.973025 4 6 0 -2.121537 -1.136990 0.544493 5 6 0 -1.253509 -0.764916 1.495836 6 6 0 -3.542616 -0.594765 0.426073 7 6 0 -4.599512 -1.723813 0.327457 8 6 0 -4.016010 0.352622 1.533246 9 6 0 0.242018 -0.815888 1.383731 10 6 0 0.930205 0.539506 0.951653 11 6 0 -2.416839 1.361955 -0.926487 12 6 0 -0.898411 1.125298 -0.805704 13 6 0 -0.020278 1.659877 0.346714 14 6 0 2.270846 0.250266 0.179367 15 6 0 2.954954 1.551151 -0.280001 16 6 0 2.021157 2.425700 -1.114752 17 6 0 0.817493 2.833368 -0.273655 18 6 0 -0.811518 2.324599 1.493636 19 8 0 -0.323023 0.599683 -1.752521 20 16 0 2.089819 -0.916237 -1.285695 21 16 0 3.464649 -0.577036 1.393232 22 6 0 3.545957 -1.968586 -0.916770 23 6 0 3.578836 -2.214308 0.584554 24 1 0 -2.123412 -0.656963 -2.650227 25 1 0 -3.480850 -1.694869 -2.214573 26 1 0 -2.045082 -2.865800 -0.746375 27 1 0 -0.740948 -1.723646 -1.045989 28 1 0 -4.301084 0.418101 -1.381411 29 1 0 -1.650229 -0.278051 2.382685 30 1 0 -4.735461 -2.187074 1.310037 31 1 0 -5.565841 -1.314208 0.012339 32 1 0 -4.328796 -2.516202 -0.372013 33 1 0 -5.024645 0.713998 1.305809 34 1 0 -4.062443 -0.169631 2.494860 35 1 0 -3.376550 1.224114 1.662888 36 1 0 0.524523 -1.576601 0.655257 37 1 0 0.689229 -1.114750 2.336298 38 1 0 1.289613 1.018200 1.870600 39 1 0 -2.779426 2.055438 -0.168520 40 1 0 -2.529920 1.859050 -1.896645 41 1 0 3.866041 1.297754 -0.828929 42 1 0 3.267005 2.113130 0.612327 43 1 0 1.704449 1.889020 -2.012656 44 1 0 2.555798 3.325432 -1.441329 45 1 0 0.139209 3.478165 -0.846086 46 1 0 1.179683 3.444032 0.563100 47 1 0 -1.508156 1.654129 1.986147 48 1 0 -0.113741 2.690609 2.253087 49 1 0 -1.372161 3.190239 1.126656 50 1 0 3.413601 -2.900405 -1.475899 51 1 0 4.467857 -1.484528 -1.251558 52 1 0 4.522887 -2.667492 0.901809 53 1 0 2.750771 -2.854666 0.899342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182014 0.1782317 0.1624548 ********************************************************************** 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 -- -88.87138 -88.86936 -19.13352 -10.27227 -10.25335 Alpha occ. eigenvalues -- -10.21977 -10.21596 -10.20838 -10.20614 -10.19609 Alpha occ. eigenvalues -- -10.19338 -10.18758 -10.18497 -10.18456 -10.18243 Alpha occ. eigenvalues -- -10.17824 -10.17490 -10.17441 -10.17429 -10.17130 Alpha occ. eigenvalues -- -10.17110 -10.17066 -10.17032 -7.93260 -7.92928 Alpha occ. eigenvalues -- -5.89772 -5.89447 -5.89424 -5.89092 -5.88711 Alpha occ. eigenvalues -- -5.88386 -1.03574 -0.86165 -0.85551 -0.82397 Alpha occ. eigenvalues -- -0.78415 -0.77774 -0.75664 -0.75029 -0.72637 Alpha occ. eigenvalues -- -0.72497 -0.69850 -0.67521 -0.66797 -0.65348 Alpha occ. eigenvalues -- -0.64282 -0.61452 -0.59632 -0.58643 -0.58087 Alpha occ. eigenvalues -- -0.55210 -0.53139 -0.49950 -0.49288 -0.47859 Alpha occ. eigenvalues -- -0.47564 -0.47021 -0.46389 -0.45969 -0.45136 Alpha occ. eigenvalues -- -0.44778 -0.43380 -0.43222 -0.42717 -0.41771 Alpha occ. eigenvalues -- -0.41383 -0.40491 -0.39842 -0.39015 -0.38805 Alpha occ. eigenvalues -- -0.38554 -0.38129 -0.37527 -0.37197 -0.36551 Alpha occ. eigenvalues -- -0.36160 -0.35485 -0.35320 -0.35133 -0.34753 Alpha occ. eigenvalues -- -0.33889 -0.33378 -0.32788 -0.32617 -0.31986 Alpha occ. eigenvalues -- -0.31601 -0.30680 -0.30194 -0.30031 -0.28821 Alpha occ. eigenvalues -- -0.28452 -0.23614 -0.23395 -0.22401 -0.21980 Alpha virt. eigenvalues -- -0.01827 0.00515 0.02068 0.04562 0.06821 Alpha virt. eigenvalues -- 0.07923 0.08483 0.09673 0.10471 0.10722 Alpha virt. eigenvalues -- 0.11735 0.12000 0.12537 0.12726 0.13181 Alpha virt. eigenvalues -- 0.13676 0.14161 0.14864 0.15156 0.15264 Alpha virt. eigenvalues -- 0.16295 0.16477 0.17012 0.17390 0.17725 Alpha virt. eigenvalues -- 0.18136 0.18469 0.18706 0.19134 0.19353 Alpha virt. eigenvalues -- 0.19956 0.20571 0.20624 0.21067 0.21617 Alpha virt. eigenvalues -- 0.21779 0.22370 0.22644 0.23076 0.23619 Alpha virt. eigenvalues -- 0.24408 0.24689 0.24775 0.25722 0.26126 Alpha virt. eigenvalues -- 0.26761 0.27457 0.28068 0.28759 0.29848 Alpha virt. eigenvalues -- 0.30310 0.31631 0.32680 0.33458 0.34583 Alpha virt. eigenvalues -- 0.35652 0.36809 0.37696 0.39183 0.40452 Alpha virt. eigenvalues -- 0.40986 0.42885 0.44575 0.45206 0.45820 Alpha virt. eigenvalues -- 0.47199 0.48112 0.49461 0.49893 0.51195 Alpha virt. eigenvalues -- 0.52092 0.52671 0.53522 0.54370 0.55380 Alpha virt. eigenvalues -- 0.56326 0.56424 0.57035 0.57927 0.58336 Alpha virt. eigenvalues -- 0.58604 0.59887 0.60205 0.60436 0.61666 Alpha virt. eigenvalues -- 0.62650 0.63479 0.64321 0.64718 0.65085 Alpha virt. eigenvalues -- 0.65623 0.65835 0.66970 0.67605 0.68015 Alpha virt. eigenvalues -- 0.68594 0.69366 0.70096 0.70887 0.72104 Alpha virt. eigenvalues -- 0.72471 0.73272 0.73602 0.74675 0.75696 Alpha virt. eigenvalues -- 0.77084 0.77568 0.78844 0.79599 0.80352 Alpha virt. eigenvalues -- 0.81405 0.82198 0.82647 0.82737 0.83273 Alpha virt. eigenvalues -- 0.83516 0.84711 0.85167 0.85555 0.86087 Alpha virt. eigenvalues -- 0.86277 0.86829 0.86956 0.87459 0.88060 Alpha virt. eigenvalues -- 0.88471 0.88984 0.89366 0.89791 0.89996 Alpha virt. eigenvalues -- 0.90360 0.90718 0.91518 0.91899 0.92607 Alpha virt. eigenvalues -- 0.93231 0.93424 0.93700 0.94478 0.94610 Alpha virt. eigenvalues -- 0.95649 0.96081 0.96973 0.97377 0.97929 Alpha virt. eigenvalues -- 0.98134 0.98225 0.99637 1.00050 1.00620 Alpha virt. eigenvalues -- 1.02003 1.02546 1.03112 1.04725 1.05655 Alpha virt. eigenvalues -- 1.07340 1.07631 1.08325 1.09165 1.10870 Alpha virt. eigenvalues -- 1.11682 1.12794 1.13321 1.15473 1.17237 Alpha virt. eigenvalues -- 1.17724 1.20151 1.20558 1.22993 1.24793 Alpha virt. eigenvalues -- 1.28311 1.28754 1.29474 1.31251 1.33840 Alpha virt. eigenvalues -- 1.35318 1.38167 1.38773 1.41440 1.42015 Alpha virt. eigenvalues -- 1.43077 1.43988 1.44777 1.46285 1.47746 Alpha virt. eigenvalues -- 1.48784 1.50208 1.51165 1.51727 1.53276 Alpha virt. eigenvalues -- 1.55181 1.56508 1.58128 1.59401 1.61234 Alpha virt. eigenvalues -- 1.62824 1.63658 1.64920 1.66699 1.67487 Alpha virt. eigenvalues -- 1.69450 1.70447 1.71735 1.72094 1.72957 Alpha virt. eigenvalues -- 1.74329 1.74838 1.76298 1.76633 1.78045 Alpha virt. eigenvalues -- 1.79087 1.79523 1.80515 1.81584 1.82925 Alpha virt. eigenvalues -- 1.83176 1.84599 1.85067 1.85896 1.86268 Alpha virt. eigenvalues -- 1.87159 1.87519 1.89165 1.89990 1.90443 Alpha virt. eigenvalues -- 1.90730 1.91995 1.93172 1.93761 1.94374 Alpha virt. eigenvalues -- 1.95757 1.96120 1.96533 1.97210 1.98419 Alpha virt. eigenvalues -- 1.99839 2.00167 2.01304 2.02272 2.02794 Alpha virt. eigenvalues -- 2.04287 2.04961 2.05835 2.05926 2.06534 Alpha virt. eigenvalues -- 2.06688 2.07217 2.08069 2.08907 2.09789 Alpha virt. eigenvalues -- 2.11091 2.11986 2.12392 2.12813 2.13684 Alpha virt. eigenvalues -- 2.14134 2.14965 2.15271 2.15491 2.15916 Alpha virt. eigenvalues -- 2.18203 2.18352 2.18945 2.19726 2.20076 Alpha virt. eigenvalues -- 2.21268 2.22504 2.22970 2.25048 2.25700 Alpha virt. eigenvalues -- 2.26851 2.27857 2.28026 2.30256 2.31356 Alpha virt. eigenvalues -- 2.31675 2.31868 2.32147 2.33658 2.34364 Alpha virt. eigenvalues -- 2.36373 2.36981 2.38498 2.39333 2.39900 Alpha virt. eigenvalues -- 2.40315 2.40772 2.42142 2.43606 2.44927 Alpha virt. eigenvalues -- 2.45835 2.45935 2.47531 2.48300 2.49304 Alpha virt. eigenvalues -- 2.49593 2.50219 2.50717 2.51568 2.53441 Alpha virt. eigenvalues -- 2.54033 2.55279 2.55989 2.58618 2.59490 Alpha virt. eigenvalues -- 2.60494 2.61411 2.61655 2.62516 2.63844 Alpha virt. eigenvalues -- 2.64769 2.65730 2.66902 2.67169 2.67906 Alpha virt. eigenvalues -- 2.69171 2.69631 2.69732 2.71450 2.72262 Alpha virt. eigenvalues -- 2.73527 2.74050 2.74726 2.76128 2.76643 Alpha virt. eigenvalues -- 2.77194 2.78348 2.80105 2.80778 2.81087 Alpha virt. eigenvalues -- 2.82299 2.82621 2.83417 2.83946 2.84914 Alpha virt. eigenvalues -- 2.86178 2.87812 2.88030 2.88778 2.89433 Alpha virt. eigenvalues -- 2.89804 2.91003 2.91567 2.93349 2.94365 Alpha virt. eigenvalues -- 2.95745 2.97960 2.98632 3.00248 3.02440 Alpha virt. eigenvalues -- 3.03499 3.05938 3.09411 3.12315 3.13951 Alpha virt. eigenvalues -- 3.21109 3.23100 3.24833 3.26240 3.26740 Alpha virt. eigenvalues -- 3.28556 3.31844 3.32610 3.33416 3.34993 Alpha virt. eigenvalues -- 3.36306 3.38204 3.40037 3.43802 3.43977 Alpha virt. eigenvalues -- 3.44447 3.45350 3.46116 3.46651 3.46940 Alpha virt. eigenvalues -- 3.48139 3.49133 3.49639 3.50949 3.51858 Alpha virt. eigenvalues -- 3.52676 3.54813 3.55807 3.57825 3.58968 Alpha virt. eigenvalues -- 3.93461 4.00391 4.14025 4.25452 4.26565 Alpha virt. eigenvalues -- 4.36698 4.37543 4.42189 4.43392 4.49264 Alpha virt. eigenvalues -- 4.50584 4.56704 4.59304 4.62556 4.64002 Alpha virt. eigenvalues -- 4.66482 4.67588 4.77055 4.78447 4.85350 Alpha virt. eigenvalues -- 4.88109 4.88859 4.96097 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.195424 2 C -0.242402 3 C -0.067976 4 C 0.117293 5 C -0.176836 6 C 0.016017 7 C -0.314760 8 C -0.330585 9 C -0.215705 10 C -0.019498 11 C -0.235783 12 C 0.442020 13 C -0.030873 14 C -0.290609 15 C -0.152984 16 C -0.186340 17 C -0.182133 18 C -0.329472 19 O -0.486165 20 S 0.113483 21 S 0.058526 22 C -0.345079 23 C -0.329436 24 H 0.111671 25 H 0.094011 26 H 0.102520 27 H 0.135898 28 H 0.086947 29 H 0.087611 30 H 0.104290 31 H 0.101885 32 H 0.107381 33 H 0.101697 34 H 0.106559 35 H 0.103168 36 H 0.121100 37 H 0.110297 38 H 0.113533 39 H 0.106465 40 H 0.127566 41 H 0.109251 42 H 0.104478 43 H 0.124975 44 H 0.095676 45 H 0.099472 46 H 0.100947 47 H 0.109689 48 H 0.107826 49 H 0.107571 50 H 0.149196 51 H 0.148028 52 H 0.152719 53 H 0.152290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010259 2 C -0.003984 3 C 0.018970 4 C 0.117293 5 C -0.089225 6 C 0.016017 7 C -0.001204 8 C -0.019161 9 C 0.015693 10 C 0.094035 11 C -0.001752 12 C 0.442020 13 C -0.030873 14 C -0.290609 15 C 0.060745 16 C 0.034310 17 C 0.018286 18 C -0.004385 19 O -0.486165 20 S 0.113483 21 S 0.058526 22 C -0.047855 23 C -0.024427 Electronic spatial extent (au): = 7591.9102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3744 Y= 0.6977 Z= 1.3807 Tot= 2.0693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.7769 YY= -143.4957 ZZ= -162.2316 XY= -7.6026 XZ= -2.0642 YZ= 1.6196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0579 YY= 7.3390 ZZ= -11.3969 XY= -7.6026 XZ= -2.0642 YZ= 1.6196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3508 YYY= -4.6506 ZZZ= 1.3938 XYY= 28.9087 XXY= -25.7070 XXZ= -26.9566 XZZ= -9.6658 YZZ= 1.6393 YYZ= -7.9091 XYZ= 2.4293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6549.1978 YYYY= -2215.1253 ZZZZ= -1487.2543 XXXY= -159.6829 XXXZ= -58.6305 YYYX= -71.1805 YYYZ= 0.4617 ZZZX= -10.3395 ZZZY= 4.1032 XXYY= -1377.3278 XXZZ= -1374.9448 YYZZ= -610.5673 XXYZ= -2.7124 YYXZ= 12.9963 ZZXY= -9.7004 N-N= 2.573246960010D+03 E-N=-9.021986762925D+03 KE= 1.640902412250D+03 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\08-O ct-2013\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=Chloroform) Freq NMR EmpiricalDispersion=GD3\\[No Title]\\0,1\C,1.2952151285,2.34390950 12,-1.5924824068\C,1.2068418252,2.1737807673,-0.0441885725\C,1.9577454 091,1.0281264211,-2.0700555878\C,1.9597788023,0.8775899702,0.225131967 7\C,1.5940941974,-0.1139325318,1.0498282479\C,2.9693326066,0.717492552 5,-0.9074169832\C,4.0872663753,1.7895561054,-0.8583525608\C,3.66960602 68,-0.640344641,-1.0230556548\C,0.2918477007,-0.2002353646,1.790417660 8\C,-0.8248593483,-1.0697121083,1.0873102696\C,0.8959761816,-0.1026211 285,-2.3053275548\C,-0.2687300376,-0.192928393,-1.2995833248\C,-0.5859 182364,-1.4362119087,-0.4401659788\C,-2.2554371855,-0.5417949286,1.477 3792318\C,-3.368562326,-1.3516602076,0.7871649104\C,-3.1942571552,-1.3 876493642,-0.7300516325\C,-1.8749057594,-2.0677196442,-1.0753892751\C, 0.4700462285,-2.5586959962,-0.5313457143\O,-1.0804833845,0.7259916748, -1.2784580845\S,-2.522499199,1.2930455755,1.1580942222\S,-2.4785069385 ,-0.8116134273,3.3376211404\C,-3.3175127424,1.6874300646,2.7631792651\ C,-2.5651587123,0.9411747223,3.8551963674\H,0.311822583,2.4898090686,- 2.0379750368\H,1.9173616654,3.1990215833,-1.8678475432\H,1.6957965296, 3.0053815951,0.4776854597\H,0.1751539425,2.1380957938,0.3030113402\H,2 .4954749108,1.1554869337,-3.0173428177\H,2.2358547989,-0.9890040008,1. 1074392638\H,4.7858755105,1.5555215181,-0.0485805994\H,4.6512615095,1. 7946961839,-1.7979014016\H,3.7158519626,2.8009607989,-0.6864889333\H,4 .3230533536,-0.6468228533,-1.9020482062\H,4.2970133039,-0.8274487696,- 0.1450134284\H,2.9810405618,-1.4780467028,-1.1197391541\H,-0.111115331 8,0.803145785,1.9318870449\H,0.4444822567,-0.6188836394,2.7894855045\H ,-0.8031817857,-2.0571309646,1.5640906545\H,1.3969356379,-1.0618786942 ,-2.4308946681\H,0.4050610332,0.1300660999,-3.2571443929\H,-4.33852611 45,-0.9340040813,1.0706179445\H,-3.3399597713,-2.3807565994,1.17393016 63\H,-3.2277534264,-0.3740407801,-1.1375285856\H,-4.0202233314,-1.9503 03676,-1.1808403346\H,-1.7343438089,-2.1222916629,-2.1620235738\H,-1.9 270636805,-3.1065046724,-0.7254513158\H,1.4565261014,-2.2551229461,-0. 1965302634\H,0.1572908249,-3.4041844797,0.0891024674\H,0.5563749949,-2 .9268879683,-1.55862848\H,-3.247904523,2.7721456732,2.8934770475\H,-4. 3729486677,1.4006457869,2.7529127828\H,-3.0987617095,0.9713070827,4.80 99837874\H,-1.5604687874,1.3489508771,3.9936053188\\Version=ES64L-G09R evD.01\State=1-A\HF=-1651.8853226\RMSD=5.028e-09\RMSF=6.171e-06\Dipole =0.6498554,-0.4787824,-0.1061303\Quadrupole=-0.8384906,-0.186831,1.025 3216,-0.9549167,-5.2494343,7.8566677\PG=C01 [X(C20H30O1S2)]\\@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 8 hours 10 minutes 27.7 seconds. File lengths (MBytes): RWF= 282 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 8 15:26:04 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2952151285,2.3439095012,-1.5924824068 C,0,1.2068418252,2.1737807673,-0.0441885725 C,0,1.9577454091,1.0281264211,-2.0700555878 C,0,1.9597788023,0.8775899702,0.2251319677 C,0,1.5940941974,-0.1139325318,1.0498282479 C,0,2.9693326066,0.7174925525,-0.9074169832 C,0,4.0872663753,1.7895561054,-0.8583525608 C,0,3.6696060268,-0.640344641,-1.0230556548 C,0,0.2918477007,-0.2002353646,1.7904176608 C,0,-0.8248593483,-1.0697121083,1.0873102696 C,0,0.8959761816,-0.1026211285,-2.3053275548 C,0,-0.2687300376,-0.192928393,-1.2995833248 C,0,-0.5859182364,-1.4362119087,-0.4401659788 C,0,-2.2554371855,-0.5417949286,1.4773792318 C,0,-3.368562326,-1.3516602076,0.7871649104 C,0,-3.1942571552,-1.3876493642,-0.7300516325 C,0,-1.8749057594,-2.0677196442,-1.0753892751 C,0,0.4700462285,-2.5586959962,-0.5313457143 O,0,-1.0804833845,0.7259916748,-1.2784580845 S,0,-2.522499199,1.2930455755,1.1580942222 S,0,-2.4785069385,-0.8116134273,3.3376211404 C,0,-3.3175127424,1.6874300646,2.7631792651 C,0,-2.5651587123,0.9411747223,3.8551963674 H,0,0.311822583,2.4898090686,-2.0379750368 H,0,1.9173616654,3.1990215833,-1.8678475432 H,0,1.6957965296,3.0053815951,0.4776854597 H,0,0.1751539425,2.1380957938,0.3030113402 H,0,2.4954749108,1.1554869337,-3.0173428177 H,0,2.2358547989,-0.9890040008,1.1074392638 H,0,4.7858755105,1.5555215181,-0.0485805994 H,0,4.6512615095,1.7946961839,-1.7979014016 H,0,3.7158519626,2.8009607989,-0.6864889333 H,0,4.3230533536,-0.6468228533,-1.9020482062 H,0,4.2970133039,-0.8274487696,-0.1450134284 H,0,2.9810405618,-1.4780467028,-1.1197391541 H,0,-0.1111153318,0.803145785,1.9318870449 H,0,0.4444822567,-0.6188836394,2.7894855045 H,0,-0.8031817857,-2.0571309646,1.5640906545 H,0,1.3969356379,-1.0618786942,-2.4308946681 H,0,0.4050610332,0.1300660999,-3.2571443929 H,0,-4.3385261145,-0.9340040813,1.0706179445 H,0,-3.3399597713,-2.3807565994,1.1739301663 H,0,-3.2277534264,-0.3740407801,-1.1375285856 H,0,-4.0202233314,-1.950303676,-1.1808403346 H,0,-1.7343438089,-2.1222916629,-2.1620235738 H,0,-1.9270636805,-3.1065046724,-0.7254513158 H,0,1.4565261014,-2.2551229461,-0.1965302634 H,0,0.1572908249,-3.4041844797,0.0891024674 H,0,0.5563749949,-2.9268879683,-1.55862848 H,0,-3.247904523,2.7721456732,2.8934770475 H,0,-4.3729486677,1.4006457869,2.7529127828 H,0,-3.0987617095,0.9713070827,4.8099837874 H,0,-1.5604687874,1.3489508771,3.9936053188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5486 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,25) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.523 calculate D2E/DX2 analytically ! ! R6 R(2,26) 1.0968 calculate D2E/DX2 analytically ! ! R7 R(2,27) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.5721 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5689 calculate D2E/DX2 analytically ! ! R10 R(3,28) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3405 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.5256 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.5006 calculate D2E/DX2 analytically ! ! R14 R(5,29) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5497 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.5321 calculate D2E/DX2 analytically ! ! R17 R(7,30) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(7,31) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(7,32) 1.0911 calculate D2E/DX2 analytically ! ! R20 R(8,33) 1.0953 calculate D2E/DX2 analytically ! ! R21 R(8,34) 1.0953 calculate D2E/DX2 analytically ! ! R22 R(8,35) 1.0887 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.5803 calculate D2E/DX2 analytically ! ! R24 R(9,36) 1.0905 calculate D2E/DX2 analytically ! ! R25 R(9,37) 1.0939 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.5889 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.574 calculate D2E/DX2 analytically ! ! R28 R(10,38) 1.0967 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.5415 calculate D2E/DX2 analytically ! ! R30 R(11,39) 1.0895 calculate D2E/DX2 analytically ! ! R31 R(11,40) 1.0959 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.5443 calculate D2E/DX2 analytically ! ! R33 R(12,19) 1.2263 calculate D2E/DX2 analytically ! ! R34 R(13,17) 1.5696 calculate D2E/DX2 analytically ! ! R35 R(13,18) 1.5438 calculate D2E/DX2 analytically ! ! R36 R(14,15) 1.5399 calculate D2E/DX2 analytically ! ! R37 R(14,20) 1.8815 calculate D2E/DX2 analytically ! ! R38 R(14,21) 1.8929 calculate D2E/DX2 analytically ! ! R39 R(15,16) 1.5276 calculate D2E/DX2 analytically ! ! R40 R(15,41) 1.0934 calculate D2E/DX2 analytically ! ! R41 R(15,42) 1.0997 calculate D2E/DX2 analytically ! ! R42 R(16,17) 1.524 calculate D2E/DX2 analytically ! ! R43 R(16,43) 1.093 calculate D2E/DX2 analytically ! ! R44 R(16,44) 1.0964 calculate D2E/DX2 analytically ! ! R45 R(17,45) 1.097 calculate D2E/DX2 analytically ! ! R46 R(17,46) 1.0974 calculate D2E/DX2 analytically ! ! R47 R(18,47) 1.0851 calculate D2E/DX2 analytically ! ! R48 R(18,48) 1.0944 calculate D2E/DX2 analytically ! ! R49 R(18,49) 1.0947 calculate D2E/DX2 analytically ! ! R50 R(20,22) 1.8341 calculate D2E/DX2 analytically ! ! R51 R(21,23) 1.8297 calculate D2E/DX2 analytically ! ! R52 R(22,23) 1.5217 calculate D2E/DX2 analytically ! ! R53 R(22,50) 1.0947 calculate D2E/DX2 analytically ! ! R54 R(22,51) 1.0938 calculate D2E/DX2 analytically ! ! R55 R(23,52) 1.0942 calculate D2E/DX2 analytically ! ! R56 R(23,53) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.7465 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 111.6726 calculate D2E/DX2 analytically ! ! A3 A(2,1,25) 111.5718 calculate D2E/DX2 analytically ! ! A4 A(3,1,24) 111.9539 calculate D2E/DX2 analytically ! ! A5 A(3,1,25) 110.0954 calculate D2E/DX2 analytically ! ! A6 A(24,1,25) 107.8235 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 103.9042 calculate D2E/DX2 analytically ! ! A8 A(1,2,26) 111.3628 calculate D2E/DX2 analytically ! ! A9 A(1,2,27) 111.9379 calculate D2E/DX2 analytically ! ! A10 A(4,2,26) 109.9227 calculate D2E/DX2 analytically ! ! A11 A(4,2,27) 112.5844 calculate D2E/DX2 analytically ! ! A12 A(26,2,27) 107.1843 calculate D2E/DX2 analytically ! ! A13 A(1,3,6) 102.4213 calculate D2E/DX2 analytically ! ! A14 A(1,3,11) 111.6591 calculate D2E/DX2 analytically ! ! A15 A(1,3,28) 112.1768 calculate D2E/DX2 analytically ! ! A16 A(6,3,11) 113.8267 calculate D2E/DX2 analytically ! ! A17 A(6,3,28) 110.2574 calculate D2E/DX2 analytically ! ! A18 A(11,3,28) 106.619 calculate D2E/DX2 analytically ! ! A19 A(2,4,5) 127.1161 calculate D2E/DX2 analytically ! ! A20 A(2,4,6) 106.5698 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 124.0284 calculate D2E/DX2 analytically ! ! A22 A(4,5,9) 125.6551 calculate D2E/DX2 analytically ! ! A23 A(4,5,29) 117.848 calculate D2E/DX2 analytically ! ! A24 A(9,5,29) 116.1053 calculate D2E/DX2 analytically ! ! A25 A(3,6,4) 95.8813 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 110.543 calculate D2E/DX2 analytically ! ! A27 A(3,6,8) 114.4179 calculate D2E/DX2 analytically ! ! A28 A(4,6,7) 112.4126 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 116.8386 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.6046 calculate D2E/DX2 analytically ! ! A31 A(6,7,30) 109.6256 calculate D2E/DX2 analytically ! ! A32 A(6,7,31) 110.3271 calculate D2E/DX2 analytically ! ! A33 A(6,7,32) 113.622 calculate D2E/DX2 analytically ! ! A34 A(30,7,31) 107.8634 calculate D2E/DX2 analytically ! ! A35 A(30,7,32) 107.3903 calculate D2E/DX2 analytically ! ! A36 A(31,7,32) 107.8126 calculate D2E/DX2 analytically ! ! A37 A(6,8,33) 109.7848 calculate D2E/DX2 analytically ! ! A38 A(6,8,34) 110.6529 calculate D2E/DX2 analytically ! ! A39 A(6,8,35) 113.5502 calculate D2E/DX2 analytically ! ! A40 A(33,8,34) 107.4933 calculate D2E/DX2 analytically ! ! A41 A(33,8,35) 107.5486 calculate D2E/DX2 analytically ! ! A42 A(34,8,35) 107.581 calculate D2E/DX2 analytically ! ! A43 A(5,9,10) 115.1696 calculate D2E/DX2 analytically ! ! A44 A(5,9,36) 109.3775 calculate D2E/DX2 analytically ! ! A45 A(5,9,37) 110.5887 calculate D2E/DX2 analytically ! ! A46 A(10,9,36) 107.6284 calculate D2E/DX2 analytically ! ! A47 A(10,9,37) 107.1197 calculate D2E/DX2 analytically ! ! A48 A(36,9,37) 106.5713 calculate D2E/DX2 analytically ! ! A49 A(9,10,13) 116.6386 calculate D2E/DX2 analytically ! ! A50 A(9,10,14) 110.3321 calculate D2E/DX2 analytically ! ! A51 A(9,10,38) 106.7367 calculate D2E/DX2 analytically ! ! A52 A(13,10,14) 116.8907 calculate D2E/DX2 analytically ! ! A53 A(13,10,38) 101.9631 calculate D2E/DX2 analytically ! ! A54 A(14,10,38) 102.2516 calculate D2E/DX2 analytically ! ! A55 A(3,11,12) 117.1122 calculate D2E/DX2 analytically ! ! A56 A(3,11,39) 109.9194 calculate D2E/DX2 analytically ! ! A57 A(3,11,40) 106.2824 calculate D2E/DX2 analytically ! ! A58 A(12,11,39) 111.7802 calculate D2E/DX2 analytically ! ! A59 A(12,11,40) 103.9239 calculate D2E/DX2 analytically ! ! A60 A(39,11,40) 107.0268 calculate D2E/DX2 analytically ! ! A61 A(11,12,13) 124.4324 calculate D2E/DX2 analytically ! ! A62 A(11,12,19) 117.8716 calculate D2E/DX2 analytically ! ! A63 A(13,12,19) 117.2404 calculate D2E/DX2 analytically ! ! A64 A(10,13,12) 112.3445 calculate D2E/DX2 analytically ! ! A65 A(10,13,17) 110.9992 calculate D2E/DX2 analytically ! ! A66 A(10,13,18) 109.1081 calculate D2E/DX2 analytically ! ! A67 A(12,13,17) 105.5067 calculate D2E/DX2 analytically ! ! A68 A(12,13,18) 114.3304 calculate D2E/DX2 analytically ! ! A69 A(17,13,18) 104.1978 calculate D2E/DX2 analytically ! ! A70 A(10,14,15) 111.6861 calculate D2E/DX2 analytically ! ! A71 A(10,14,20) 114.4594 calculate D2E/DX2 analytically ! ! A72 A(10,14,21) 107.6288 calculate D2E/DX2 analytically ! ! A73 A(15,14,20) 109.525 calculate D2E/DX2 analytically ! ! A74 A(15,14,21) 106.2802 calculate D2E/DX2 analytically ! ! A75 A(20,14,21) 106.8014 calculate D2E/DX2 analytically ! ! A76 A(14,15,16) 112.029 calculate D2E/DX2 analytically ! ! A77 A(14,15,41) 108.914 calculate D2E/DX2 analytically ! ! A78 A(14,15,42) 108.403 calculate D2E/DX2 analytically ! ! A79 A(16,15,41) 111.5727 calculate D2E/DX2 analytically ! ! A80 A(16,15,42) 108.9218 calculate D2E/DX2 analytically ! ! A81 A(41,15,42) 106.8179 calculate D2E/DX2 analytically ! ! A82 A(15,16,17) 109.5336 calculate D2E/DX2 analytically ! ! A83 A(15,16,43) 110.1778 calculate D2E/DX2 analytically ! ! A84 A(15,16,44) 109.5419 calculate D2E/DX2 analytically ! ! A85 A(17,16,43) 110.8488 calculate D2E/DX2 analytically ! ! A86 A(17,16,44) 109.2707 calculate D2E/DX2 analytically ! ! A87 A(43,16,44) 107.4313 calculate D2E/DX2 analytically ! ! A88 A(13,17,16) 116.0846 calculate D2E/DX2 analytically ! ! A89 A(13,17,45) 108.3998 calculate D2E/DX2 analytically ! ! A90 A(13,17,46) 106.9072 calculate D2E/DX2 analytically ! ! A91 A(16,17,45) 110.9516 calculate D2E/DX2 analytically ! ! A92 A(16,17,46) 107.9999 calculate D2E/DX2 analytically ! ! A93 A(45,17,46) 105.9536 calculate D2E/DX2 analytically ! ! A94 A(13,18,47) 113.5909 calculate D2E/DX2 analytically ! ! A95 A(13,18,48) 109.4373 calculate D2E/DX2 analytically ! ! A96 A(13,18,49) 110.7273 calculate D2E/DX2 analytically ! ! A97 A(47,18,48) 107.5192 calculate D2E/DX2 analytically ! ! A98 A(47,18,49) 108.1779 calculate D2E/DX2 analytically ! ! A99 A(48,18,49) 107.1411 calculate D2E/DX2 analytically ! ! A100 A(14,20,22) 97.049 calculate D2E/DX2 analytically ! ! A101 A(14,21,23) 98.4547 calculate D2E/DX2 analytically ! ! A102 A(20,22,23) 107.955 calculate D2E/DX2 analytically ! ! A103 A(20,22,50) 106.8378 calculate D2E/DX2 analytically ! ! A104 A(20,22,51) 110.7128 calculate D2E/DX2 analytically ! ! A105 A(23,22,50) 111.659 calculate D2E/DX2 analytically ! ! A106 A(23,22,51) 110.8092 calculate D2E/DX2 analytically ! ! A107 A(50,22,51) 108.8008 calculate D2E/DX2 analytically ! ! A108 A(21,23,22) 106.8714 calculate D2E/DX2 analytically ! ! A109 A(21,23,52) 107.2365 calculate D2E/DX2 analytically ! ! A110 A(21,23,53) 110.4669 calculate D2E/DX2 analytically ! ! A111 A(22,23,52) 111.814 calculate D2E/DX2 analytically ! ! A112 A(22,23,53) 111.2455 calculate D2E/DX2 analytically ! ! A113 A(52,23,53) 109.1151 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 6.3183 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,26) 124.5973 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,27) -115.4326 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,4) 127.074 calculate D2E/DX2 analytically ! ! D5 D(24,1,2,26) -114.647 calculate D2E/DX2 analytically ! ! D6 D(24,1,2,27) 5.3231 calculate D2E/DX2 analytically ! ! D7 D(25,1,2,4) -112.1763 calculate D2E/DX2 analytically ! ! D8 D(25,1,2,26) 6.1027 calculate D2E/DX2 analytically ! ! D9 D(25,1,2,27) 126.0729 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,6) -35.7219 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,11) 86.4558 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,28) -153.9277 calculate D2E/DX2 analytically ! ! D13 D(24,1,3,6) -156.2877 calculate D2E/DX2 analytically ! ! D14 D(24,1,3,11) -34.11 calculate D2E/DX2 analytically ! ! D15 D(24,1,3,28) 85.5065 calculate D2E/DX2 analytically ! ! D16 D(25,1,3,6) 83.7861 calculate D2E/DX2 analytically ! ! D17 D(25,1,3,11) -154.0362 calculate D2E/DX2 analytically ! ! D18 D(25,1,3,28) -34.4197 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) -136.5194 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,6) 26.684 calculate D2E/DX2 analytically ! ! D21 D(26,2,4,5) 104.2136 calculate D2E/DX2 analytically ! ! D22 D(26,2,4,6) -92.583 calculate D2E/DX2 analytically ! ! D23 D(27,2,4,5) -15.1998 calculate D2E/DX2 analytically ! ! D24 D(27,2,4,6) 148.0036 calculate D2E/DX2 analytically ! ! D25 D(1,3,6,4) 50.093 calculate D2E/DX2 analytically ! ! D26 D(1,3,6,7) -66.5175 calculate D2E/DX2 analytically ! ! D27 D(1,3,6,8) 173.1326 calculate D2E/DX2 analytically ! ! D28 D(11,3,6,4) -70.598 calculate D2E/DX2 analytically ! ! D29 D(11,3,6,7) 172.7915 calculate D2E/DX2 analytically ! ! D30 D(11,3,6,8) 52.4416 calculate D2E/DX2 analytically ! ! D31 D(28,3,6,4) 169.6497 calculate D2E/DX2 analytically ! ! D32 D(28,3,6,7) 53.0393 calculate D2E/DX2 analytically ! ! D33 D(28,3,6,8) -67.3107 calculate D2E/DX2 analytically ! ! D34 D(1,3,11,12) -39.0042 calculate D2E/DX2 analytically ! ! D35 D(1,3,11,39) -167.9743 calculate D2E/DX2 analytically ! ! D36 D(1,3,11,40) 76.5384 calculate D2E/DX2 analytically ! ! D37 D(6,3,11,12) 76.3603 calculate D2E/DX2 analytically ! ! D38 D(6,3,11,39) -52.6098 calculate D2E/DX2 analytically ! ! D39 D(6,3,11,40) -168.0971 calculate D2E/DX2 analytically ! ! D40 D(28,3,11,12) -161.8498 calculate D2E/DX2 analytically ! ! D41 D(28,3,11,39) 69.1802 calculate D2E/DX2 analytically ! ! D42 D(28,3,11,40) -46.3072 calculate D2E/DX2 analytically ! ! D43 D(2,4,5,9) 5.8542 calculate D2E/DX2 analytically ! ! D44 D(2,4,5,29) 178.3665 calculate D2E/DX2 analytically ! ! D45 D(6,4,5,9) -154.6216 calculate D2E/DX2 analytically ! ! D46 D(6,4,5,29) 17.8906 calculate D2E/DX2 analytically ! ! D47 D(2,4,6,3) -47.325 calculate D2E/DX2 analytically ! ! D48 D(2,4,6,7) 67.7673 calculate D2E/DX2 analytically ! ! D49 D(2,4,6,8) -168.5142 calculate D2E/DX2 analytically ! ! D50 D(5,4,6,3) 116.5315 calculate D2E/DX2 analytically ! ! D51 D(5,4,6,7) -128.3763 calculate D2E/DX2 analytically ! ! D52 D(5,4,6,8) -4.6578 calculate D2E/DX2 analytically ! ! D53 D(4,5,9,10) 96.0962 calculate D2E/DX2 analytically ! ! D54 D(4,5,9,36) -25.2349 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,37) -142.3051 calculate D2E/DX2 analytically ! ! D56 D(29,5,9,10) -76.5317 calculate D2E/DX2 analytically ! ! D57 D(29,5,9,36) 162.1372 calculate D2E/DX2 analytically ! ! D58 D(29,5,9,37) 45.0669 calculate D2E/DX2 analytically ! ! D59 D(3,6,7,30) -179.6447 calculate D2E/DX2 analytically ! ! D60 D(3,6,7,31) -60.9989 calculate D2E/DX2 analytically ! ! D61 D(3,6,7,32) 60.204 calculate D2E/DX2 analytically ! ! D62 D(4,6,7,30) 74.5171 calculate D2E/DX2 analytically ! ! D63 D(4,6,7,31) -166.8371 calculate D2E/DX2 analytically ! ! D64 D(4,6,7,32) -45.6342 calculate D2E/DX2 analytically ! ! D65 D(8,6,7,30) -54.7256 calculate D2E/DX2 analytically ! ! D66 D(8,6,7,31) 63.9202 calculate D2E/DX2 analytically ! ! D67 D(8,6,7,32) -174.8769 calculate D2E/DX2 analytically ! ! D68 D(3,6,8,33) 66.0092 calculate D2E/DX2 analytically ! ! D69 D(3,6,8,34) -175.5025 calculate D2E/DX2 analytically ! ! D70 D(3,6,8,35) -54.4104 calculate D2E/DX2 analytically ! ! D71 D(4,6,8,33) 176.8537 calculate D2E/DX2 analytically ! ! D72 D(4,6,8,34) -64.658 calculate D2E/DX2 analytically ! ! D73 D(4,6,8,35) 56.434 calculate D2E/DX2 analytically ! ! D74 D(7,6,8,33) -56.5067 calculate D2E/DX2 analytically ! ! D75 D(7,6,8,34) 61.9817 calculate D2E/DX2 analytically ! ! D76 D(7,6,8,35) -176.9263 calculate D2E/DX2 analytically ! ! D77 D(5,9,10,13) -14.7345 calculate D2E/DX2 analytically ! ! D78 D(5,9,10,14) -151.2442 calculate D2E/DX2 analytically ! ! D79 D(5,9,10,38) 98.4064 calculate D2E/DX2 analytically ! ! D80 D(36,9,10,13) 107.5405 calculate D2E/DX2 analytically ! ! D81 D(36,9,10,14) -28.9691 calculate D2E/DX2 analytically ! ! D82 D(36,9,10,38) -139.3185 calculate D2E/DX2 analytically ! ! D83 D(37,9,10,13) -138.191 calculate D2E/DX2 analytically ! ! D84 D(37,9,10,14) 85.2993 calculate D2E/DX2 analytically ! ! D85 D(37,9,10,38) -25.0501 calculate D2E/DX2 analytically ! ! D86 D(9,10,13,12) -51.8287 calculate D2E/DX2 analytically ! ! D87 D(9,10,13,17) -169.6939 calculate D2E/DX2 analytically ! ! D88 D(9,10,13,18) 76.0372 calculate D2E/DX2 analytically ! ! D89 D(14,10,13,12) 81.8194 calculate D2E/DX2 analytically ! ! D90 D(14,10,13,17) -36.0458 calculate D2E/DX2 analytically ! ! D91 D(14,10,13,18) -150.3147 calculate D2E/DX2 analytically ! ! D92 D(38,10,13,12) -167.6526 calculate D2E/DX2 analytically ! ! D93 D(38,10,13,17) 74.4822 calculate D2E/DX2 analytically ! ! D94 D(38,10,13,18) -39.7866 calculate D2E/DX2 analytically ! ! D95 D(9,10,14,15) 178.9286 calculate D2E/DX2 analytically ! ! D96 D(9,10,14,20) 53.7573 calculate D2E/DX2 analytically ! ! D97 D(9,10,14,21) -64.781 calculate D2E/DX2 analytically ! ! D98 D(13,10,14,15) 42.5398 calculate D2E/DX2 analytically ! ! D99 D(13,10,14,20) -82.6315 calculate D2E/DX2 analytically ! ! D100 D(13,10,14,21) 158.8301 calculate D2E/DX2 analytically ! ! D101 D(38,10,14,15) -67.8222 calculate D2E/DX2 analytically ! ! D102 D(38,10,14,20) 167.0065 calculate D2E/DX2 analytically ! ! D103 D(38,10,14,21) 48.4681 calculate D2E/DX2 analytically ! ! D104 D(3,11,12,13) -120.9988 calculate D2E/DX2 analytically ! ! D105 D(3,11,12,19) 66.9782 calculate D2E/DX2 analytically ! ! D106 D(39,11,12,13) 7.0811 calculate D2E/DX2 analytically ! ! D107 D(39,11,12,19) -164.9419 calculate D2E/DX2 analytically ! ! D108 D(40,11,12,13) 122.1644 calculate D2E/DX2 analytically ! ! D109 D(40,11,12,19) -49.8587 calculate D2E/DX2 analytically ! ! D110 D(11,12,13,10) 132.1939 calculate D2E/DX2 analytically ! ! D111 D(11,12,13,17) -106.7334 calculate D2E/DX2 analytically ! ! D112 D(11,12,13,18) 7.1449 calculate D2E/DX2 analytically ! ! D113 D(19,12,13,10) -55.7371 calculate D2E/DX2 analytically ! ! D114 D(19,12,13,17) 65.3356 calculate D2E/DX2 analytically ! ! D115 D(19,12,13,18) 179.214 calculate D2E/DX2 analytically ! ! D116 D(10,13,17,16) 43.4685 calculate D2E/DX2 analytically ! ! D117 D(10,13,17,45) 169.0905 calculate D2E/DX2 analytically ! ! D118 D(10,13,17,46) -77.0894 calculate D2E/DX2 analytically ! ! D119 D(12,13,17,16) -78.4762 calculate D2E/DX2 analytically ! ! D120 D(12,13,17,45) 47.1458 calculate D2E/DX2 analytically ! ! D121 D(12,13,17,46) 160.9659 calculate D2E/DX2 analytically ! ! D122 D(18,13,17,16) 160.7782 calculate D2E/DX2 analytically ! ! D123 D(18,13,17,45) -73.5998 calculate D2E/DX2 analytically ! ! D124 D(18,13,17,46) 40.2203 calculate D2E/DX2 analytically ! ! D125 D(10,13,18,47) -65.7643 calculate D2E/DX2 analytically ! ! D126 D(10,13,18,48) 54.397 calculate D2E/DX2 analytically ! ! D127 D(10,13,18,49) 172.2823 calculate D2E/DX2 analytically ! ! D128 D(12,13,18,47) 60.977 calculate D2E/DX2 analytically ! ! D129 D(12,13,18,48) -178.8617 calculate D2E/DX2 analytically ! ! D130 D(12,13,18,49) -60.9764 calculate D2E/DX2 analytically ! ! D131 D(17,13,18,47) 175.6254 calculate D2E/DX2 analytically ! ! D132 D(17,13,18,48) -64.2133 calculate D2E/DX2 analytically ! ! D133 D(17,13,18,49) 53.672 calculate D2E/DX2 analytically ! ! D134 D(10,14,15,16) -54.8152 calculate D2E/DX2 analytically ! ! D135 D(10,14,15,41) -178.7271 calculate D2E/DX2 analytically ! ! D136 D(10,14,15,42) 65.4028 calculate D2E/DX2 analytically ! ! D137 D(20,14,15,16) 73.0488 calculate D2E/DX2 analytically ! ! D138 D(20,14,15,41) -50.8631 calculate D2E/DX2 analytically ! ! D139 D(20,14,15,42) -166.7333 calculate D2E/DX2 analytically ! ! D140 D(21,14,15,16) -171.923 calculate D2E/DX2 analytically ! ! D141 D(21,14,15,41) 64.1651 calculate D2E/DX2 analytically ! ! D142 D(21,14,15,42) -51.705 calculate D2E/DX2 analytically ! ! D143 D(10,14,20,22) -134.4095 calculate D2E/DX2 analytically ! ! D144 D(15,14,20,22) 99.2898 calculate D2E/DX2 analytically ! ! D145 D(21,14,20,22) -15.4043 calculate D2E/DX2 analytically ! ! D146 D(10,14,21,23) 114.4339 calculate D2E/DX2 analytically ! ! D147 D(15,14,21,23) -125.7823 calculate D2E/DX2 analytically ! ! D148 D(20,14,21,23) -8.9175 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 61.6428 calculate D2E/DX2 analytically ! ! D150 D(14,15,16,43) -60.5458 calculate D2E/DX2 analytically ! ! D151 D(14,15,16,44) -178.5212 calculate D2E/DX2 analytically ! ! D152 D(41,15,16,17) -175.9459 calculate D2E/DX2 analytically ! ! D153 D(41,15,16,43) 61.8655 calculate D2E/DX2 analytically ! ! D154 D(41,15,16,44) -56.11 calculate D2E/DX2 analytically ! ! D155 D(42,15,16,17) -58.2725 calculate D2E/DX2 analytically ! ! D156 D(42,15,16,43) 179.5389 calculate D2E/DX2 analytically ! ! D157 D(42,15,16,44) 61.5635 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,13) -56.6994 calculate D2E/DX2 analytically ! ! D159 D(15,16,17,45) 178.9834 calculate D2E/DX2 analytically ! ! D160 D(15,16,17,46) 63.2697 calculate D2E/DX2 analytically ! ! D161 D(43,16,17,13) 65.0873 calculate D2E/DX2 analytically ! ! D162 D(43,16,17,45) -59.23 calculate D2E/DX2 analytically ! ! D163 D(43,16,17,46) -174.9436 calculate D2E/DX2 analytically ! ! D164 D(44,16,17,13) -176.7013 calculate D2E/DX2 analytically ! ! D165 D(44,16,17,45) 58.9815 calculate D2E/DX2 analytically ! ! D166 D(44,16,17,46) -56.7322 calculate D2E/DX2 analytically ! ! D167 D(14,20,22,23) 41.4109 calculate D2E/DX2 analytically ! ! D168 D(14,20,22,50) 161.6378 calculate D2E/DX2 analytically ! ! D169 D(14,20,22,51) -80.0409 calculate D2E/DX2 analytically ! ! D170 D(14,21,23,22) 36.6338 calculate D2E/DX2 analytically ! ! D171 D(14,21,23,52) 156.6774 calculate D2E/DX2 analytically ! ! D172 D(14,21,23,53) -84.5221 calculate D2E/DX2 analytically ! ! D173 D(20,22,23,21) -51.7534 calculate D2E/DX2 analytically ! ! D174 D(20,22,23,52) -168.8129 calculate D2E/DX2 analytically ! ! D175 D(20,22,23,53) 68.907 calculate D2E/DX2 analytically ! ! D176 D(50,22,23,21) -168.9027 calculate D2E/DX2 analytically ! ! D177 D(50,22,23,52) 74.0378 calculate D2E/DX2 analytically ! ! D178 D(50,22,23,53) -48.2423 calculate D2E/DX2 analytically ! ! D179 D(51,22,23,21) 69.6386 calculate D2E/DX2 analytically ! ! D180 D(51,22,23,52) -47.4209 calculate D2E/DX2 analytically ! ! D181 D(51,22,23,53) -169.701 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 -2.701010 -1.044063 -1.811570 2 6 0 -1.796530 -1.798351 -0.788373 3 6 0 -3.336901 0.092067 -0.973025 4 6 0 -2.121537 -1.136990 0.544493 5 6 0 -1.253509 -0.764916 1.495836 6 6 0 -3.542616 -0.594765 0.426073 7 6 0 -4.599512 -1.723813 0.327457 8 6 0 -4.016010 0.352622 1.533246 9 6 0 0.242018 -0.815888 1.383731 10 6 0 0.930205 0.539506 0.951653 11 6 0 -2.416839 1.361955 -0.926487 12 6 0 -0.898411 1.125298 -0.805704 13 6 0 -0.020278 1.659877 0.346714 14 6 0 2.270846 0.250266 0.179367 15 6 0 2.954954 1.551151 -0.280001 16 6 0 2.021157 2.425700 -1.114752 17 6 0 0.817493 2.833368 -0.273655 18 6 0 -0.811518 2.324599 1.493636 19 8 0 -0.323023 0.599683 -1.752521 20 16 0 2.089819 -0.916237 -1.285695 21 16 0 3.464649 -0.577036 1.393232 22 6 0 3.545957 -1.968586 -0.916770 23 6 0 3.578836 -2.214308 0.584554 24 1 0 -2.123412 -0.656963 -2.650227 25 1 0 -3.480850 -1.694869 -2.214573 26 1 0 -2.045082 -2.865800 -0.746375 27 1 0 -0.740948 -1.723646 -1.045989 28 1 0 -4.301084 0.418101 -1.381411 29 1 0 -1.650229 -0.278051 2.382685 30 1 0 -4.735461 -2.187074 1.310037 31 1 0 -5.565841 -1.314208 0.012339 32 1 0 -4.328796 -2.516202 -0.372013 33 1 0 -5.024645 0.713998 1.305809 34 1 0 -4.062443 -0.169631 2.494860 35 1 0 -3.376550 1.224114 1.662888 36 1 0 0.524523 -1.576601 0.655257 37 1 0 0.689229 -1.114750 2.336298 38 1 0 1.289613 1.018200 1.870600 39 1 0 -2.779426 2.055438 -0.168520 40 1 0 -2.529920 1.859050 -1.896645 41 1 0 3.866041 1.297754 -0.828929 42 1 0 3.267005 2.113130 0.612327 43 1 0 1.704449 1.889020 -2.012656 44 1 0 2.555798 3.325432 -1.441329 45 1 0 0.139209 3.478165 -0.846086 46 1 0 1.179683 3.444032 0.563100 47 1 0 -1.508156 1.654129 1.986147 48 1 0 -0.113741 2.690609 2.253087 49 1 0 -1.372161 3.190239 1.126656 50 1 0 3.413601 -2.900405 -1.475899 51 1 0 4.467857 -1.484528 -1.251558 52 1 0 4.522887 -2.667492 0.901809 53 1 0 2.750771 -2.854666 0.899342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4182014 0.1782317 0.1624548 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 2573.3291421980 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 = 2573.2469600103 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2878 1522. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2036 870. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88532265 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.51D+01 1.25D+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= 1.22D-01 1.42D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.02D-04 1.17D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.30D-06 5.41D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.19D-08 2.74D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 3.40D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.42D-13 6.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 167.6001 Anisotropy = 19.8797 XX= 165.0999 YX= -13.1060 ZX= 0.3806 XY= -14.9248 YY= 168.0853 ZY= 0.3991 XZ= 4.6595 YZ= 0.4870 ZZ= 169.6151 Eigenvalues: 152.2260 169.7210 180.8532 2 C Isotropic = 163.7581 Anisotropy = 20.9557 XX= 150.7847 YX= -1.3816 ZX= 4.2430 XY= -13.5213 YY= 163.1087 ZY= 0.4410 XZ= 0.6254 YZ= 3.4385 ZZ= 177.3810 Eigenvalues: 146.9756 166.5702 177.7286 3 C Isotropic = 137.1257 Anisotropy = 22.3372 XX= 133.6416 YX= 4.1196 ZX= -2.1972 XY= -6.3694 YY= 131.3133 ZY= -10.0577 XZ= 3.3290 YZ= -11.3296 ZZ= 146.4221 Eigenvalues: 125.7058 133.6541 152.0172 4 C Isotropic = 44.1591 Anisotropy = 140.8528 XX= 3.9162 YX= 40.6403 ZX= 31.9251 XY= 31.7421 YY= 93.6301 ZY= -61.6942 XZ= 26.1678 YZ= -69.8606 ZZ= 34.9310 Eigenvalues: -46.8714 41.2878 138.0610 5 C Isotropic = 71.9486 Anisotropy = 140.2261 XX= 31.6742 YX= 25.4045 ZX= 40.0059 XY= 25.4122 YY= 129.8606 ZY= -70.5226 XZ= 40.4244 YZ= -55.1143 ZZ= 54.3110 Eigenvalues: -22.7310 73.1441 165.4327 6 C Isotropic = 142.4946 Anisotropy = 10.0440 XX= 141.0609 YX= -11.4229 ZX= -7.0023 XY= -1.6863 YY= 140.9567 ZY= -5.0820 XZ= -3.8561 YZ= -2.5937 ZZ= 145.4662 Eigenvalues: 131.3899 146.9033 149.1906 7 C Isotropic = 165.6581 Anisotropy = 39.7099 XX= 172.6206 YX= 20.4437 ZX= 1.1476 XY= 18.9484 YY= 172.1478 ZY= 1.2733 XZ= 0.0544 YZ= 1.5172 ZZ= 152.2058 Eigenvalues: 151.7930 153.0499 192.1313 8 C Isotropic = 169.5812 Anisotropy = 25.4123 XX= 165.4823 YX= -4.6604 ZX= -10.3230 XY= 4.0404 YY= 173.2369 ZY= 11.7300 XZ= -5.6110 YZ= 14.7973 ZZ= 170.0244 Eigenvalues: 154.8324 167.3885 186.5227 9 C Isotropic = 159.5904 Anisotropy = 26.3080 XX= 168.9041 YX= 1.0816 ZX= -10.7149 XY= 1.5262 YY= 167.6576 ZY= -8.1905 XZ= -13.6465 YZ= -12.9593 ZZ= 142.2096 Eigenvalues: 134.7540 166.8882 177.1291 10 C Isotropic = 126.2312 Anisotropy = 27.2075 XX= 138.0732 YX= -10.3771 ZX= 6.5020 XY= -9.4596 YY= 124.9862 ZY= -3.1931 XZ= 0.8672 YZ= -5.1912 ZZ= 115.6342 Eigenvalues: 114.0294 120.2946 144.3695 11 C Isotropic = 153.4375 Anisotropy = 21.8253 XX= 165.8490 YX= -0.0852 ZX= 9.3192 XY= 0.4059 YY= 150.6540 ZY= -17.4061 XZ= 3.4041 YZ= -2.6288 ZZ= 143.8094 Eigenvalues: 135.7072 156.6176 167.9877 12 C Isotropic = -20.8772 Anisotropy = 182.8580 XX= -81.5056 YX= 25.3697 ZX= -7.1929 XY= 24.2629 YY= 65.0668 ZY= -68.3163 XZ= -2.8811 YZ= -68.7774 ZZ= -46.1927 Eigenvalues: -88.5928 -75.0669 101.0282 13 C Isotropic = 137.1611 Anisotropy = 16.5079 XX= 137.3799 YX= 1.3823 ZX= 11.8951 XY= 0.4535 YY= 137.4311 ZY= 3.1354 XZ= 10.2424 YZ= -2.6151 ZZ= 136.6723 Eigenvalues: 125.9338 137.3830 148.1663 14 C Isotropic = 98.8997 Anisotropy = 46.1405 XX= 82.6188 YX= -9.7016 ZX= 20.7717 XY= -18.1608 YY= 95.7007 ZY= 16.2585 XZ= 23.4481 YZ= 7.1342 ZZ= 118.3797 Eigenvalues: 62.6038 104.4352 129.6601 15 C Isotropic = 144.0568 Anisotropy = 24.1748 XX= 135.2587 YX= 0.7968 ZX= 0.4446 XY= -2.3591 YY= 157.6441 ZY= -4.9710 XZ= 4.0367 YZ= -9.2911 ZZ= 139.2675 Eigenvalues: 133.9603 138.0367 160.1733 16 C Isotropic = 167.9968 Anisotropy = 11.5458 XX= 170.0164 YX= -5.2077 ZX= -0.6994 XY= -2.5385 YY= 171.9691 ZY= -4.7738 XZ= -0.1467 YZ= -3.4941 ZZ= 162.0048 Eigenvalues: 160.1839 168.1125 175.6940 17 C Isotropic = 150.8214 Anisotropy = 26.5410 XX= 152.2611 YX= 3.3772 ZX= -13.3830 XY= 15.4004 YY= 148.6199 ZY= 5.7611 XZ= -18.4222 YZ= 3.6927 ZZ= 151.5834 Eigenvalues: 130.4710 153.4778 168.5155 18 C Isotropic = 158.4465 Anisotropy = 33.8614 XX= 164.0557 YX= -3.8385 ZX= -9.3162 XY= -8.6377 YY= 150.4100 ZY= 16.5235 XZ= -14.0707 YZ= 11.8782 ZZ= 160.8737 Eigenvalues: 140.3707 153.9480 181.0207 19 O Isotropic = -254.3271 Anisotropy = 880.9273 XX= -411.6454 YX= 182.8585 ZX= 123.1618 XY= 132.4195 YY= 124.6862 ZY= -382.9725 XZ= 143.3667 YZ= -414.5815 ZZ= -476.0220 Eigenvalues: -775.4102 -320.5289 332.9578 20 S Isotropic = 422.3019 Anisotropy = 330.1478 XX= 355.1377 YX= -139.8815 ZX= -8.5930 XY= -84.7037 YY= 475.7841 ZY= 136.1420 XZ= -59.2627 YZ= 152.5458 ZZ= 435.9837 Eigenvalues: 267.0571 357.4481 642.4004 21 S Isotropic = 366.3061 Anisotropy = 442.7643 XX= 350.7060 YX= -178.7949 ZX= 131.7892 XY= -205.9504 YY= 400.7429 ZY= -101.1053 XZ= 116.7616 YZ= -132.0437 ZZ= 347.4695 Eigenvalues: 178.8868 258.5493 661.4823 22 C Isotropic = 146.3699 Anisotropy = 34.7583 XX= 137.6733 YX= -32.5937 ZX= 8.7273 XY= -24.1311 YY= 133.9983 ZY= -2.8845 XZ= 7.3774 YZ= 15.5258 ZZ= 167.4380 Eigenvalues: 105.7531 163.8144 169.5421 23 C Isotropic = 148.0135 Anisotropy = 28.7820 XX= 121.1680 YX= -9.1297 ZX= 5.4181 XY= -18.5422 YY= 159.3984 ZY= 10.2225 XZ= 18.6829 YZ= -5.8687 ZZ= 163.4740 Eigenvalues: 113.7230 163.1159 167.2015 24 H Isotropic = 29.2663 Anisotropy = 7.8627 XX= 29.1031 YX= 1.7140 ZX= -1.8131 XY= 2.0688 YY= 25.3319 ZY= -0.2498 XZ= -2.6986 YZ= -0.7988 ZZ= 33.3638 Eigenvalues: 24.5283 28.7625 34.5081 25 H Isotropic = 29.9187 Anisotropy = 10.1570 XX= 30.2230 YX= 3.3125 ZX= 2.9771 XY= 3.1013 YY= 28.5561 ZY= 3.7112 XZ= 3.1993 YZ= 3.7588 ZZ= 30.9769 Eigenvalues: 25.5752 27.4908 36.6900 26 H Isotropic = 29.7394 Anisotropy = 9.7213 XX= 28.2063 YX= 0.4882 ZX= 0.4948 XY= 0.4004 YY= 36.1169 ZY= 1.3951 XZ= 0.4721 YZ= 0.4384 ZZ= 24.8951 Eigenvalues: 24.7626 28.2353 36.2203 27 H Isotropic = 29.1341 Anisotropy = 11.1382 XX= 36.5514 YX= 0.5706 ZX= 0.5720 XY= 0.0098 YY= 25.4317 ZY= 1.2116 XZ= -0.4758 YZ= 1.1464 ZZ= 25.4191 Eigenvalues: 24.2440 26.5986 36.5595 28 H Isotropic = 29.7524 Anisotropy = 8.0351 XX= 33.0635 YX= -0.7561 ZX= 2.8847 XY= -1.5863 YY= 28.1271 ZY= -1.5559 XZ= 3.6692 YZ= -1.4197 ZZ= 28.0665 Eigenvalues: 26.0609 28.0872 35.1091 29 H Isotropic = 25.7498 Anisotropy = 6.1222 XX= 29.3670 YX= 0.9607 ZX= 2.2843 XY= 1.5941 YY= 23.6863 ZY= -0.8802 XZ= 0.2238 YZ= -1.1575 ZZ= 24.1961 Eigenvalues: 22.4337 24.9845 29.8313 30 H Isotropic = 30.7819 Anisotropy = 9.7572 XX= 29.4958 YX= 3.6032 ZX= -2.9200 XY= 3.8617 YY= 31.5950 ZY= -3.9873 XZ= -2.1257 YZ= -2.6192 ZZ= 31.2548 Eigenvalues: 26.6681 28.3909 37.2867 31 H Isotropic = 30.8283 Anisotropy = 10.0861 XX= 37.1444 YX= 0.5481 ZX= 1.5721 XY= 2.1371 YY= 27.8483 ZY= 0.4042 XZ= 1.3356 YZ= 0.1831 ZZ= 27.4922 Eigenvalues: 27.2559 27.6767 37.5524 32 H Isotropic = 30.2240 Anisotropy = 8.0916 XX= 29.6809 YX= 3.6104 ZX= -1.2287 XY= 2.8737 YY= 32.9767 ZY= 3.9806 XZ= -2.2897 YZ= 2.9094 ZZ= 28.0145 Eigenvalues: 24.3604 30.6933 35.6184 33 H Isotropic = 30.7701 Anisotropy = 9.6644 XX= 35.2814 YX= -3.1850 ZX= -1.2281 XY= -3.5105 YY= 29.2578 ZY= 1.5983 XZ= -1.7364 YZ= 1.7217 ZZ= 27.7713 Eigenvalues: 26.6308 28.4665 37.2131 34 H Isotropic = 30.5400 Anisotropy = 8.4662 XX= 29.0677 YX= 0.6975 ZX= -2.5035 XY= 0.4844 YY= 27.2246 ZY= -0.7001 XZ= -2.0340 YZ= -1.1017 ZZ= 35.3277 Eigenvalues: 27.0423 28.3936 36.1842 35 H Isotropic = 30.0944 Anisotropy = 8.4834 XX= 31.0785 YX= 3.3208 ZX= -1.3565 XY= 4.1372 YY= 32.1236 ZY= 2.7765 XZ= -0.1533 YZ= 3.1416 ZZ= 27.0810 Eigenvalues: 24.7515 29.7816 35.7499 36 H Isotropic = 28.8295 Anisotropy = 8.1239 XX= 33.4861 YX= -0.4343 ZX= -3.0362 XY= -1.0882 YY= 27.1383 ZY= 2.3337 XZ= -1.1796 YZ= 1.4520 ZZ= 25.8640 Eigenvalues: 24.3117 27.9313 34.2454 37 H Isotropic = 28.9371 Anisotropy = 7.5552 XX= 30.2370 YX= -0.2076 ZX= 1.2426 XY= -0.9860 YY= 25.3016 ZY= -5.1938 XZ= 0.7511 YZ= -3.6285 ZZ= 31.2726 Eigenvalues: 22.9602 29.8772 33.9739 38 H Isotropic = 29.1910 Anisotropy = 4.2338 XX= 30.4102 YX= -2.4054 ZX= 1.2112 XY= -2.8594 YY= 27.5886 ZY= 1.9228 XZ= 0.5170 YZ= 1.8173 ZZ= 29.5744 Eigenvalues: 25.0781 30.4814 32.0136 39 H Isotropic = 28.9289 Anisotropy = 4.0247 XX= 28.4916 YX= 0.5075 ZX= 0.1038 XY= 0.9421 YY= 30.6919 ZY= 2.1160 XZ= 2.0451 YZ= 0.6928 ZZ= 27.6032 Eigenvalues: 26.7035 28.4712 31.6121 40 H Isotropic = 30.1628 Anisotropy = 8.7130 XX= 28.8210 YX= -0.0402 ZX= 2.3415 XY= -0.5677 YY= 31.3426 ZY= -6.0483 XZ= 1.0740 YZ= -3.6415 ZZ= 30.3249 Eigenvalues: 25.5894 28.9276 35.9715 41 H Isotropic = 29.4684 Anisotropy = 6.6658 XX= 32.7805 YX= 0.4474 ZX= -2.7688 XY= 0.6455 YY= 29.8672 ZY= -1.5830 XZ= -2.5152 YZ= -1.3490 ZZ= 25.7575 Eigenvalues: 24.5882 29.9047 33.9123 42 H Isotropic = 29.8729 Anisotropy = 7.7591 XX= 29.6990 YX= 2.4816 ZX= 3.2632 XY= 2.7118 YY= 32.2868 ZY= 1.4573 XZ= 2.7916 YZ= 1.4448 ZZ= 27.6329 Eigenvalues: 25.4472 29.1259 35.0457 43 H Isotropic = 29.4013 Anisotropy = 4.4693 XX= 27.0025 YX= -0.3162 ZX= 0.1252 XY= 1.3335 YY= 28.8953 ZY= -0.0136 XZ= -0.1177 YZ= 1.0267 ZZ= 32.3060 Eigenvalues: 26.8717 28.9513 32.3808 44 H Isotropic = 30.3825 Anisotropy = 12.0278 XX= 29.7744 YX= 2.8427 ZX= -2.8898 XY= 3.4683 YY= 33.7273 ZY= -4.7074 XZ= -3.2689 YZ= -4.6990 ZZ= 27.6457 Eigenvalues: 24.6818 28.0646 38.4010 45 H Isotropic = 30.2292 Anisotropy = 6.9204 XX= 30.8812 YX= -2.0332 ZX= 0.0234 XY= -1.8529 YY= 32.5459 ZY= -2.7768 XZ= -0.7030 YZ= -3.9283 ZZ= 27.2604 Eigenvalues: 25.3788 30.4659 34.8427 46 H Isotropic = 30.5025 Anisotropy = 7.1968 XX= 29.7864 YX= 1.8064 ZX= -2.1393 XY= 2.3135 YY= 33.2181 ZY= 4.1450 XZ= -1.5703 YZ= 2.9343 ZZ= 28.5030 Eigenvalues: 25.1218 31.0853 35.3004 47 H Isotropic = 29.4174 Anisotropy = 8.3498 XX= 31.9123 YX= 4.4914 ZX= -2.5186 XY= 2.1827 YY= 29.7875 ZY= 1.3906 XZ= -3.7293 YZ= -0.3488 ZZ= 26.5524 Eigenvalues: 24.3512 28.9170 34.9839 48 H Isotropic = 31.1229 Anisotropy = 7.3312 XX= 30.3315 YX= 0.4864 ZX= 0.6007 XY= 0.9278 YY= 30.2781 ZY= 4.3760 XZ= 1.1015 YZ= 3.8098 ZZ= 32.7591 Eigenvalues: 27.2406 30.1177 36.0104 49 H Isotropic = 30.4404 Anisotropy = 7.5430 XX= 31.6517 YX= -2.8768 ZX= 0.1888 XY= -2.9861 YY= 33.0262 ZY= 0.9197 XZ= -0.9861 YZ= 1.0637 ZZ= 26.6433 Eigenvalues: 26.4923 29.3599 35.4691 50 H Isotropic = 28.7468 Anisotropy = 12.9288 XX= 25.2508 YX= -3.6195 ZX= -0.8806 XY= -3.3909 YY= 31.9645 ZY= 4.8885 XZ= -0.6810 YZ= 6.7218 ZZ= 29.0250 Eigenvalues: 22.9524 25.9220 37.3660 51 H Isotropic = 28.5855 Anisotropy = 11.8891 XX= 34.4959 YX= -2.0848 ZX= -4.4638 XY= -2.0252 YY= 24.8013 ZY= -0.6621 XZ= -3.9928 YZ= -1.2155 ZZ= 26.4595 Eigenvalues: 22.9634 26.2816 36.5116 52 H Isotropic = 28.8050 Anisotropy = 13.6414 XX= 30.3599 YX= -6.6545 ZX= 2.3875 XY= -6.5391 YY= 29.7171 ZY= -1.4436 XZ= 4.2111 YZ= -2.6586 ZZ= 26.3379 Eigenvalues: 23.1401 25.3755 37.8992 53 H Isotropic = 28.6265 Anisotropy = 9.0698 XX= 26.6108 YX= 1.7558 ZX= -1.6150 XY= 1.7672 YY= 33.7282 ZY= -1.8952 XZ= -1.9204 YZ= -1.7583 ZZ= 25.5406 Eigenvalues: 24.2066 26.9999 34.6731 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.00D+02 3.52D+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= 2.70D+01 6.13D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.91D-01 6.01D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 6.74D-04 1.90D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.05D-06 1.18D-04. 87 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.56D-10 2.14D-06. 4 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 8.71D-13 1.07D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.09D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 889 with 162 vectors. Isotropic polarizability for W= 0.000000 303.29 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.253436D+02 0.293628D+02 0.456341D+01 2 -0.258129D+02 -0.103616D+02 -0.511340D+02 3 0.761026D+02 -0.174044D+02 -0.112541D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.160184D+02 0.629171D+02 0.778723D+02 2 -0.383131D+02 0.110262D+02 -0.130495D+03 3 0.357704D+02 0.283309D+02 -0.270446D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.680326D+01 0.218804D+01 -0.596116D+01 2 0.218804D+01 0.980129D+01 0.436410D+01 3 -0.596116D+01 0.436410D+01 0.729824D+00 OR G Eigenvalues: -10.8900 3.0554 11.5625 Iso= -1.2426 Eigenvectors: (1) 0.840863 -0.195378 0.504754 (2) -0.541090 -0.326000 0.775207 (3) -0.013091 0.924960 0.379839 w= 0.000000 a.u., Optical Rotation Beta= -1.2426 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -137.00 deg. AAT (total): -0.0383 0.1139 -0.0521 -0.1101 0.0861 0.0397 0.0344 -0.0116 0.0817 -0.0877 -0.0416 -0.2723 -0.2614 -0.0943 -0.2693 0.2308 0.1042 0.1583 0.0804 -0.1853 -0.2059 0.2056 -0.2944 -0.5826 -0.0280 0.1404 0.0913 -0.0039 -0.0367 0.1052 -0.1875 0.0594 0.1687 -0.2358 0.2338 -0.1717 0.0725 0.1496 0.0788 0.4236 0.0176 0.2151 -0.1428 -0.2830 0.0146 -0.0307 0.2252 0.2876 0.0133 0.1643 0.1192 0.0224 0.0092 -0.1829 0.0296 -0.0167 0.0314 -0.0528 -0.0032 -0.0163 0.0543 0.0329 -0.0295 -0.0211 -0.0940 0.0596 0.0947 -0.0003 -0.0634 -0.1055 0.0040 0.0428 -0.0912 -0.1220 -0.0659 -0.0003 -0.2329 -0.4563 0.1593 0.1892 0.1834 0.0262 -0.0468 -0.0588 -0.2044 0.1973 0.1097 -0.1435 0.0821 0.0327 -0.2181 0.2548 0.9073 -0.3988 0.4925 1.1720 0.0261 -0.2266 -0.1936 0.2270 -0.8767 -1.2505 0.9752 0.3272 0.1659 0.7299 0.6528 -0.3631 -0.1614 -0.2667 0.2592 0.6018 -0.5311 -0.6006 -0.3646 0.0874 0.4676 0.2350 0.2196 -0.1640 0.1736 -0.1841 0.5215 0.2051 -0.4604 0.0005 -0.0388 -0.0751 0.1035 0.1161 0.0373 0.0917 -0.0562 0.0802 -0.0218 0.0505 0.1373 -0.0807 -0.0734 -0.0374 0.0432 -0.0277 -0.0563 0.0241 0.0633 -0.0719 -0.1446 0.0157 -0.0163 0.0068 0.0341 -0.1771 0.0506 -0.0291 -0.0088 0.0987 0.1101 0.0392 0.0988 -0.0424 -0.1177 0.0852 0.1003 1.4220 0.3259 -1.7125 -0.3728 -0.4689 -0.2413 -0.2911 0.0295 -0.2399 -0.0524 -0.0872 -0.2642 0.0956 -0.1762 0.1794 0.1073 -0.0438 -0.0724 -0.4851 0.2003 0.4461 -0.0156 -0.6555 0.0587 0.7894 0.0544 -0.1970 0.0271 -0.0233 0.2465 0.5252 -0.1605 0.1280 -0.1100 0.0022 0.2347 0.1012 -0.0034 -0.4066 -0.4846 0.6500 -0.1757 -0.0279 0.3195 0.0299 0.0024 -0.0398 0.0808 0.0392 0.0284 0.2464 -0.3542 -0.0389 -0.0284 -0.0389 0.0861 -0.0966 0.0158 0.0496 -0.1264 0.2141 -0.0173 0.0186 -0.0133 0.2323 -0.1122 0.0003 0.0081 -0.0902 0.0246 -0.0733 0.0002 -0.0378 -0.1059 0.0953 -0.0168 0.0980 0.0277 -0.1153 0.0737 0.0161 -0.0553 -0.0242 -0.0337 0.0798 0.1090 0.0530 -0.0005 -0.0875 -0.0550 0.1433 -0.1468 0.1882 -0.0054 0.0442 0.0957 0.0353 0.0389 -0.0172 0.1672 0.1514 -0.2115 0.2003 -0.0163 0.0829 -0.3321 -0.2255 0.0712 -0.2246 -0.3265 0.0220 0.0772 -0.0234 0.0355 0.1863 -0.1279 -0.0214 0.0061 0.0479 0.2381 -0.3087 0.2850 -0.0154 -0.1106 0.3392 -0.0817 -0.2269 -0.1643 0.0434 0.0547 -0.1770 0.0306 0.1458 -0.0063 0.0034 0.2032 0.0682 -0.0639 0.2084 0.0270 -0.1977 -0.3135 -0.1371 0.0643 -0.0175 0.0766 0.1001 -0.1965 0.3434 0.1581 0.0111 0.0943 0.0362 -0.1623 0.2222 0.1815 0.0361 0.0352 -0.0838 0.0180 -0.0275 0.0655 0.1567 0.0372 -0.1252 0.0452 0.0398 0.0192 -0.1653 -0.0700 -0.0120 0.1104 -0.0100 -0.1015 -0.0744 -0.0186 -0.0357 -0.0792 0.0221 0.0483 0.1663 -0.1727 -0.2529 -0.1288 -0.0530 -0.0084 -0.0109 0.1102 0.0507 -0.1869 -0.1220 0.2123 0.0953 -0.0440 0.0117 -0.1183 -0.1397 0.1039 -0.1886 0.2266 0.0656 -0.0023 -0.0073 -0.0352 -0.0460 -0.0855 -0.0222 0.1532 -0.1381 -0.2096 0.1245 -0.0515 -0.1061 0.2230 -0.0527 -0.0299 -0.1359 0.0767 0.0717 0.0764 -0.0560 -0.2382 0.1607 -0.0321 0.0212 -0.0091 -0.0362 0.0154 -0.0451 -0.0616 0.1209 -0.0755 0.0331 -0.0815 -0.0263 0.1877 0.1958 -0.0573 -0.2304 0.0149 0.0652 0.1185 -0.0735 0.1274 -0.0704 -0.1949 0.0030 0.1163 -0.1494 -0.0098 0.0017 0.1858 0.0650 0.1481 -0.0413 -0.0453 0.0011 -0.1833 0.1693 -0.2210 -0.0873 -0.0724 0.1089 -0.1837 -0.0705 0.1435 0.0076 -0.2028 0.1352 -0.1059 -0.1088 -0.1232 0.2340 0.1195 -0.2187 0.0415 0.0313 0.0175 0.0478 -0.0101 0.1684 0.0252 0.1608 -0.1814 -0.0578 0.1176 -0.2294 -0.0374 0.0143 -0.3334 -0.0313 -0.1489 0.0887 0.0969 -0.0829 0.0780 0.0329 0.0709 0.0495 0.0121 0.0112 0.1439 0.0099 -0.1285 -0.0354 -0.0454 -0.0333 -0.2406 0.0356 -0.0259 -0.5128 0.0268 0.0938 -0.0962 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 -- -88.87138 -88.86936 -19.13352 -10.27227 -10.25335 Alpha occ. eigenvalues -- -10.21977 -10.21596 -10.20838 -10.20614 -10.19609 Alpha occ. eigenvalues -- -10.19338 -10.18758 -10.18497 -10.18456 -10.18243 Alpha occ. eigenvalues -- -10.17824 -10.17490 -10.17441 -10.17429 -10.17130 Alpha occ. eigenvalues -- -10.17110 -10.17066 -10.17032 -7.93260 -7.92928 Alpha occ. eigenvalues -- -5.89772 -5.89447 -5.89424 -5.89092 -5.88711 Alpha occ. eigenvalues -- -5.88386 -1.03574 -0.86165 -0.85551 -0.82397 Alpha occ. eigenvalues -- -0.78415 -0.77774 -0.75664 -0.75029 -0.72637 Alpha occ. eigenvalues -- -0.72497 -0.69850 -0.67521 -0.66797 -0.65348 Alpha occ. eigenvalues -- -0.64282 -0.61452 -0.59632 -0.58643 -0.58087 Alpha occ. eigenvalues -- -0.55210 -0.53139 -0.49950 -0.49288 -0.47859 Alpha occ. eigenvalues -- -0.47564 -0.47021 -0.46389 -0.45969 -0.45136 Alpha occ. eigenvalues -- -0.44778 -0.43380 -0.43222 -0.42717 -0.41771 Alpha occ. eigenvalues -- -0.41383 -0.40491 -0.39842 -0.39015 -0.38805 Alpha occ. eigenvalues -- -0.38554 -0.38129 -0.37527 -0.37197 -0.36551 Alpha occ. eigenvalues -- -0.36160 -0.35485 -0.35320 -0.35133 -0.34753 Alpha occ. eigenvalues -- -0.33889 -0.33378 -0.32788 -0.32617 -0.31986 Alpha occ. eigenvalues -- -0.31601 -0.30680 -0.30194 -0.30031 -0.28821 Alpha occ. eigenvalues -- -0.28452 -0.23614 -0.23395 -0.22401 -0.21980 Alpha virt. eigenvalues -- -0.01827 0.00515 0.02068 0.04562 0.06821 Alpha virt. eigenvalues -- 0.07923 0.08483 0.09673 0.10471 0.10722 Alpha virt. eigenvalues -- 0.11735 0.12000 0.12537 0.12726 0.13181 Alpha virt. eigenvalues -- 0.13676 0.14161 0.14864 0.15156 0.15264 Alpha virt. eigenvalues -- 0.16295 0.16477 0.17012 0.17390 0.17725 Alpha virt. eigenvalues -- 0.18136 0.18469 0.18706 0.19134 0.19353 Alpha virt. eigenvalues -- 0.19956 0.20571 0.20624 0.21067 0.21617 Alpha virt. eigenvalues -- 0.21779 0.22370 0.22644 0.23076 0.23619 Alpha virt. eigenvalues -- 0.24408 0.24689 0.24775 0.25722 0.26126 Alpha virt. eigenvalues -- 0.26761 0.27457 0.28068 0.28759 0.29848 Alpha virt. eigenvalues -- 0.30310 0.31631 0.32680 0.33458 0.34583 Alpha virt. eigenvalues -- 0.35652 0.36809 0.37696 0.39183 0.40452 Alpha virt. eigenvalues -- 0.40986 0.42885 0.44575 0.45206 0.45820 Alpha virt. eigenvalues -- 0.47199 0.48112 0.49461 0.49893 0.51195 Alpha virt. eigenvalues -- 0.52092 0.52671 0.53522 0.54370 0.55380 Alpha virt. eigenvalues -- 0.56326 0.56424 0.57035 0.57927 0.58336 Alpha virt. eigenvalues -- 0.58604 0.59887 0.60205 0.60436 0.61666 Alpha virt. eigenvalues -- 0.62650 0.63479 0.64321 0.64718 0.65085 Alpha virt. eigenvalues -- 0.65623 0.65835 0.66970 0.67605 0.68015 Alpha virt. eigenvalues -- 0.68594 0.69366 0.70096 0.70887 0.72104 Alpha virt. eigenvalues -- 0.72471 0.73272 0.73602 0.74675 0.75696 Alpha virt. eigenvalues -- 0.77084 0.77568 0.78844 0.79599 0.80352 Alpha virt. eigenvalues -- 0.81405 0.82198 0.82647 0.82737 0.83273 Alpha virt. eigenvalues -- 0.83516 0.84711 0.85167 0.85555 0.86087 Alpha virt. eigenvalues -- 0.86277 0.86829 0.86956 0.87459 0.88060 Alpha virt. eigenvalues -- 0.88471 0.88984 0.89366 0.89791 0.89996 Alpha virt. eigenvalues -- 0.90360 0.90718 0.91518 0.91899 0.92607 Alpha virt. eigenvalues -- 0.93231 0.93424 0.93700 0.94478 0.94610 Alpha virt. eigenvalues -- 0.95649 0.96081 0.96973 0.97377 0.97929 Alpha virt. eigenvalues -- 0.98134 0.98225 0.99637 1.00050 1.00620 Alpha virt. eigenvalues -- 1.02003 1.02546 1.03112 1.04725 1.05655 Alpha virt. eigenvalues -- 1.07340 1.07631 1.08325 1.09165 1.10870 Alpha virt. eigenvalues -- 1.11682 1.12794 1.13321 1.15473 1.17237 Alpha virt. eigenvalues -- 1.17724 1.20151 1.20558 1.22993 1.24793 Alpha virt. eigenvalues -- 1.28311 1.28754 1.29474 1.31251 1.33840 Alpha virt. eigenvalues -- 1.35318 1.38167 1.38773 1.41440 1.42015 Alpha virt. eigenvalues -- 1.43077 1.43988 1.44777 1.46285 1.47746 Alpha virt. eigenvalues -- 1.48784 1.50208 1.51165 1.51727 1.53276 Alpha virt. eigenvalues -- 1.55181 1.56508 1.58128 1.59401 1.61234 Alpha virt. eigenvalues -- 1.62824 1.63658 1.64920 1.66699 1.67487 Alpha virt. eigenvalues -- 1.69450 1.70447 1.71735 1.72094 1.72957 Alpha virt. eigenvalues -- 1.74329 1.74838 1.76298 1.76633 1.78045 Alpha virt. eigenvalues -- 1.79087 1.79523 1.80515 1.81584 1.82925 Alpha virt. eigenvalues -- 1.83176 1.84599 1.85067 1.85896 1.86268 Alpha virt. eigenvalues -- 1.87159 1.87519 1.89165 1.89990 1.90443 Alpha virt. eigenvalues -- 1.90730 1.91995 1.93172 1.93761 1.94374 Alpha virt. eigenvalues -- 1.95757 1.96120 1.96533 1.97210 1.98419 Alpha virt. eigenvalues -- 1.99839 2.00167 2.01304 2.02272 2.02794 Alpha virt. eigenvalues -- 2.04287 2.04961 2.05835 2.05926 2.06534 Alpha virt. eigenvalues -- 2.06688 2.07217 2.08069 2.08907 2.09789 Alpha virt. eigenvalues -- 2.11091 2.11986 2.12392 2.12813 2.13684 Alpha virt. eigenvalues -- 2.14134 2.14965 2.15271 2.15491 2.15916 Alpha virt. eigenvalues -- 2.18203 2.18352 2.18945 2.19726 2.20076 Alpha virt. eigenvalues -- 2.21268 2.22504 2.22970 2.25048 2.25700 Alpha virt. eigenvalues -- 2.26851 2.27857 2.28026 2.30256 2.31356 Alpha virt. eigenvalues -- 2.31675 2.31868 2.32147 2.33658 2.34364 Alpha virt. eigenvalues -- 2.36373 2.36981 2.38498 2.39333 2.39900 Alpha virt. eigenvalues -- 2.40315 2.40772 2.42142 2.43606 2.44927 Alpha virt. eigenvalues -- 2.45835 2.45935 2.47531 2.48300 2.49304 Alpha virt. eigenvalues -- 2.49593 2.50219 2.50717 2.51568 2.53441 Alpha virt. eigenvalues -- 2.54033 2.55279 2.55989 2.58618 2.59490 Alpha virt. eigenvalues -- 2.60494 2.61411 2.61655 2.62516 2.63844 Alpha virt. eigenvalues -- 2.64769 2.65730 2.66902 2.67169 2.67906 Alpha virt. eigenvalues -- 2.69171 2.69631 2.69732 2.71450 2.72262 Alpha virt. eigenvalues -- 2.73527 2.74050 2.74726 2.76128 2.76643 Alpha virt. eigenvalues -- 2.77194 2.78348 2.80105 2.80778 2.81087 Alpha virt. eigenvalues -- 2.82299 2.82621 2.83417 2.83946 2.84914 Alpha virt. eigenvalues -- 2.86178 2.87812 2.88030 2.88778 2.89433 Alpha virt. eigenvalues -- 2.89804 2.91003 2.91567 2.93349 2.94365 Alpha virt. eigenvalues -- 2.95745 2.97960 2.98632 3.00248 3.02440 Alpha virt. eigenvalues -- 3.03499 3.05938 3.09411 3.12315 3.13951 Alpha virt. eigenvalues -- 3.21109 3.23100 3.24833 3.26240 3.26740 Alpha virt. eigenvalues -- 3.28556 3.31844 3.32610 3.33416 3.34993 Alpha virt. eigenvalues -- 3.36306 3.38204 3.40037 3.43802 3.43977 Alpha virt. eigenvalues -- 3.44447 3.45350 3.46116 3.46651 3.46940 Alpha virt. eigenvalues -- 3.48139 3.49133 3.49639 3.50949 3.51858 Alpha virt. eigenvalues -- 3.52676 3.54813 3.55807 3.57825 3.58968 Alpha virt. eigenvalues -- 3.93461 4.00391 4.14025 4.25452 4.26565 Alpha virt. eigenvalues -- 4.36698 4.37543 4.42189 4.43392 4.49264 Alpha virt. eigenvalues -- 4.50584 4.56704 4.59304 4.62556 4.64002 Alpha virt. eigenvalues -- 4.66482 4.67588 4.77055 4.78447 4.85350 Alpha virt. eigenvalues -- 4.88109 4.88859 4.96097 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.195424 2 C -0.242402 3 C -0.067977 4 C 0.117294 5 C -0.176836 6 C 0.016018 7 C -0.314760 8 C -0.330585 9 C -0.215705 10 C -0.019499 11 C -0.235783 12 C 0.442019 13 C -0.030873 14 C -0.290608 15 C -0.152984 16 C -0.186340 17 C -0.182133 18 C -0.329472 19 O -0.486164 20 S 0.113483 21 S 0.058525 22 C -0.345078 23 C -0.329435 24 H 0.111671 25 H 0.094011 26 H 0.102520 27 H 0.135899 28 H 0.086947 29 H 0.087611 30 H 0.104290 31 H 0.101885 32 H 0.107381 33 H 0.101697 34 H 0.106559 35 H 0.103168 36 H 0.121101 37 H 0.110297 38 H 0.113534 39 H 0.106465 40 H 0.127566 41 H 0.109251 42 H 0.104478 43 H 0.124975 44 H 0.095676 45 H 0.099472 46 H 0.100947 47 H 0.109689 48 H 0.107826 49 H 0.107571 50 H 0.149196 51 H 0.148028 52 H 0.152719 53 H 0.152290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010259 2 C -0.003984 3 C 0.018970 4 C 0.117294 5 C -0.089226 6 C 0.016018 7 C -0.001204 8 C -0.019161 9 C 0.015693 10 C 0.094035 11 C -0.001752 12 C 0.442019 13 C -0.030873 14 C -0.290608 15 C 0.060745 16 C 0.034310 17 C 0.018286 18 C -0.004385 19 O -0.486164 20 S 0.113483 21 S 0.058525 22 C -0.047854 23 C -0.024427 APT charges: 1 1 C 0.059367 2 C 0.051637 3 C 0.170739 4 C -0.001103 5 C -0.055313 6 C 0.104515 7 C 0.085724 8 C 0.050250 9 C 0.039839 10 C 0.058195 11 C -0.118452 12 C 0.902570 13 C -0.068101 14 C 0.393494 15 C 0.046670 16 C 0.077965 17 C 0.168326 18 C 0.023400 19 O -0.869060 20 S -0.172948 21 S -0.306608 22 C 0.145302 23 C 0.123797 24 H 0.005073 25 H -0.057626 26 H -0.054869 27 H 0.029354 28 H -0.094558 29 H -0.007342 30 H -0.039063 31 H -0.054737 32 H -0.012217 33 H -0.035945 34 H -0.030440 35 H -0.010864 36 H 0.020497 37 H -0.040051 38 H -0.065736 39 H -0.012522 40 H -0.024055 41 H -0.039715 42 H -0.053690 43 H 0.019267 44 H -0.079266 45 H -0.058621 46 H -0.057793 47 H 0.004236 48 H -0.025633 49 H -0.028118 50 H -0.011190 51 H -0.054088 52 H -0.007624 53 H -0.032868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006814 2 C 0.026122 3 C 0.076180 4 C -0.001103 5 C -0.062654 6 C 0.104515 7 C -0.020294 8 C -0.026999 9 C 0.020284 10 C -0.007541 11 C -0.155029 12 C 0.902570 13 C -0.068101 14 C 0.393494 15 C -0.046735 16 C 0.017966 17 C 0.051913 18 C -0.026116 19 O -0.869060 20 S -0.172948 21 S -0.306608 22 C 0.080024 23 C 0.083305 Electronic spatial extent (au): = 7591.9102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3744 Y= 0.6977 Z= 1.3807 Tot= 2.0693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -146.7769 YY= -143.4957 ZZ= -162.2316 XY= -7.6026 XZ= -2.0642 YZ= 1.6196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0579 YY= 7.3390 ZZ= -11.3969 XY= -7.6026 XZ= -2.0642 YZ= 1.6196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3511 YYY= -4.6506 ZZZ= 1.3938 XYY= 28.9087 XXY= -25.7070 XXZ= -26.9566 XZZ= -9.6658 YZZ= 1.6393 YYZ= -7.9091 XYZ= 2.4293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6549.1980 YYYY= -2215.1251 ZZZZ= -1487.2542 XXXY= -159.6827 XXXZ= -58.6306 YYYX= -71.1804 YYYZ= 0.4617 ZZZX= -10.3394 ZZZY= 4.1032 XXYY= -1377.3277 XXZZ= -1374.9448 YYZZ= -610.5673 XXYZ= -2.7124 YYXZ= 12.9963 ZZXY= -9.7003 N-N= 2.573246960010D+03 E-N=-9.021986765502D+03 KE= 1.640902410317D+03 Exact polarizability: 339.709 -6.015 290.928 13.780 10.373 279.242 Approx polarizability: 370.896 -8.253 348.870 21.693 19.124 363.451 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 --- -4.0408 -0.0025 -0.0020 0.0006 1.9090 14.0673 Low frequencies --- 49.0886 62.4565 91.8587 Diagonal vibrational polarizability: 31.3770908 33.5125069 37.9170043 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 -- 48.9150 62.3422 91.8085 Red. masses -- 3.6730 4.1961 5.1348 Frc consts -- 0.0052 0.0096 0.0255 IR Inten -- 3.2957 2.1049 0.3088 Dip. str. -- 268.7897 134.6958 13.4195 Rot. str. -- 7.8064 -2.2917 -0.9462 E-M angle -- 66.5917 114.4632 108.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.00 0.13 -0.07 0.03 -0.05 -0.08 0.06 2 6 -0.10 -0.02 0.00 0.10 -0.01 0.10 -0.02 -0.03 0.05 3 6 -0.04 0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.06 0.04 4 6 -0.06 0.01 0.00 0.03 0.03 0.06 0.00 -0.01 0.05 5 6 -0.03 -0.01 -0.02 -0.02 0.08 0.08 0.02 0.01 0.01 6 6 -0.04 0.05 0.01 0.02 -0.01 -0.02 0.00 -0.01 0.06 7 6 -0.08 0.08 0.03 0.06 -0.05 -0.03 0.00 -0.02 0.13 8 6 0.00 0.07 0.01 -0.06 0.01 -0.07 0.02 0.02 0.05 9 6 -0.03 -0.04 -0.04 -0.02 0.09 0.16 0.01 0.00 -0.06 10 6 -0.02 -0.04 0.00 -0.01 0.05 0.04 -0.01 0.01 -0.03 11 6 0.00 0.00 -0.02 0.02 -0.02 -0.03 -0.02 -0.05 -0.04 12 6 -0.01 -0.04 0.01 0.02 0.02 -0.01 0.00 -0.01 -0.09 13 6 -0.01 -0.03 -0.01 0.00 0.04 0.01 0.00 0.00 -0.09 14 6 0.00 -0.03 0.02 -0.04 -0.02 0.01 0.03 0.03 0.04 15 6 -0.01 -0.02 0.02 0.01 -0.05 0.00 0.07 0.05 0.17 16 6 0.00 -0.05 -0.01 0.03 0.00 0.02 0.13 0.02 0.07 17 6 -0.01 -0.04 -0.03 0.04 0.02 0.02 0.02 0.00 -0.07 18 6 0.01 -0.01 -0.01 -0.03 0.06 -0.03 -0.02 0.02 -0.12 19 8 -0.01 -0.10 0.03 0.05 0.03 0.00 -0.01 0.03 -0.12 20 16 0.04 -0.02 0.02 -0.13 0.00 0.02 0.10 0.15 -0.07 21 16 -0.02 -0.02 0.06 -0.06 -0.09 -0.01 -0.08 -0.11 0.06 22 6 0.21 0.18 -0.07 -0.02 0.11 -0.13 0.01 0.04 -0.03 23 6 0.23 0.06 -0.09 0.06 -0.02 -0.16 -0.14 -0.07 -0.04 24 1 -0.07 -0.02 0.00 0.15 -0.08 0.04 -0.07 -0.10 0.03 25 1 -0.10 0.03 0.01 0.16 -0.10 0.02 -0.06 -0.09 0.09 26 1 -0.14 -0.01 0.01 0.13 -0.01 0.12 0.01 -0.04 0.08 27 1 -0.10 -0.06 -0.01 0.11 0.01 0.14 -0.03 -0.01 0.03 28 1 -0.03 0.06 0.01 0.07 -0.10 -0.09 -0.04 -0.06 0.05 29 1 -0.01 0.01 -0.02 -0.07 0.10 0.05 0.06 0.03 0.02 30 1 -0.09 0.10 0.03 0.03 -0.02 -0.02 0.03 0.02 0.15 31 1 -0.07 0.11 0.04 0.06 -0.09 -0.09 -0.01 -0.04 0.14 32 1 -0.12 0.07 0.03 0.11 -0.06 0.01 -0.01 -0.05 0.15 33 1 0.00 0.10 0.02 -0.05 -0.01 -0.14 0.00 -0.01 0.07 34 1 0.00 0.09 0.01 -0.10 0.04 -0.06 0.07 0.05 0.07 35 1 0.02 0.06 -0.01 -0.07 0.02 -0.06 0.00 0.04 -0.01 36 1 -0.05 -0.03 -0.06 0.03 0.01 0.26 -0.04 0.03 -0.12 37 1 -0.03 -0.07 -0.05 -0.07 0.20 0.22 0.06 -0.05 -0.10 38 1 -0.03 -0.05 0.01 0.04 0.10 0.00 -0.07 0.02 -0.02 39 1 0.02 0.03 -0.04 -0.02 -0.03 -0.05 0.00 -0.03 -0.05 40 1 0.03 -0.01 -0.03 0.03 -0.04 -0.04 -0.06 -0.09 -0.05 41 1 0.01 -0.02 0.05 -0.01 -0.09 -0.01 0.14 0.09 0.27 42 1 -0.03 -0.01 0.02 0.05 -0.07 0.00 -0.06 0.04 0.22 43 1 0.01 -0.07 0.00 0.02 0.02 0.01 0.25 0.01 0.04 44 1 0.00 -0.05 -0.02 0.06 -0.01 0.04 0.14 0.04 0.12 45 1 -0.01 -0.06 -0.05 0.06 0.04 0.02 0.05 -0.06 -0.17 46 1 -0.02 -0.01 -0.04 0.05 0.00 0.03 -0.09 0.06 -0.07 47 1 0.01 -0.01 0.01 -0.07 0.08 -0.06 -0.05 0.04 -0.14 48 1 0.02 0.00 -0.02 -0.06 0.05 0.00 -0.05 0.02 -0.10 49 1 0.00 -0.02 -0.01 0.00 0.07 -0.07 0.00 0.03 -0.15 50 1 0.36 0.21 -0.15 0.05 0.14 -0.21 -0.01 0.09 -0.10 51 1 0.13 0.36 -0.02 -0.08 0.22 -0.13 0.06 0.01 0.09 52 1 0.29 0.17 -0.11 0.12 0.05 -0.23 -0.20 -0.16 0.01 53 1 0.32 -0.08 -0.15 0.14 -0.12 -0.18 -0.22 -0.02 -0.16 4 5 6 A A A Frequencies -- 101.4271 136.1519 161.6104 Red. masses -- 4.4285 4.5523 3.9650 Frc consts -- 0.0268 0.0497 0.0610 IR Inten -- 3.8936 3.4111 1.4332 Dip. str. -- 153.1476 99.9475 35.3795 Rot. str. -- -5.5874 -10.7578 2.6749 E-M angle -- 113.8351 110.0249 81.6136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.01 -0.01 0.00 0.01 -0.01 0.04 -0.07 2 6 0.03 0.09 -0.07 0.06 0.09 0.01 0.06 0.04 -0.13 3 6 -0.05 0.03 0.06 -0.02 0.00 -0.01 0.01 0.02 -0.03 4 6 0.01 0.00 -0.03 0.04 0.06 0.02 0.10 0.01 -0.10 5 6 -0.01 0.02 -0.02 0.02 -0.06 0.07 0.07 -0.05 -0.05 6 6 -0.01 -0.07 0.02 0.04 0.06 0.02 0.11 0.02 -0.02 7 6 0.05 -0.12 -0.03 0.06 0.03 0.12 0.13 -0.01 0.11 8 6 -0.04 -0.17 0.09 0.04 0.11 -0.02 0.22 0.03 0.02 9 6 -0.01 0.04 0.00 0.02 -0.07 0.04 0.05 -0.01 0.01 10 6 0.00 0.02 -0.04 -0.03 -0.07 -0.02 -0.01 0.02 0.01 11 6 -0.07 0.04 0.12 -0.03 0.02 -0.11 0.00 0.02 -0.05 12 6 -0.05 0.08 -0.03 -0.02 0.04 -0.13 -0.02 -0.02 0.03 13 6 0.02 0.04 -0.06 -0.06 -0.08 -0.03 -0.03 0.00 0.02 14 6 0.00 -0.03 0.00 -0.02 -0.04 -0.01 -0.04 0.01 0.01 15 6 0.04 -0.06 -0.04 -0.04 -0.03 -0.01 -0.03 0.00 -0.02 16 6 0.07 -0.07 -0.07 -0.05 0.03 0.07 -0.05 -0.03 -0.04 17 6 0.08 -0.01 -0.08 -0.03 -0.03 0.12 -0.05 -0.01 -0.04 18 6 0.06 0.08 -0.05 -0.12 -0.17 -0.02 0.01 0.01 0.04 19 8 -0.11 0.17 -0.11 -0.01 0.19 -0.20 0.00 -0.08 0.07 20 16 0.00 -0.07 0.04 0.00 -0.07 0.01 -0.06 0.01 0.02 21 16 -0.05 -0.02 0.07 0.01 0.02 0.00 -0.12 -0.03 0.06 22 6 0.07 0.02 0.04 0.04 -0.02 0.02 -0.03 0.06 0.01 23 6 0.07 0.00 0.03 0.08 0.01 0.03 -0.06 0.00 0.00 24 1 -0.08 0.15 -0.01 -0.06 -0.02 -0.03 -0.07 0.06 -0.10 25 1 -0.02 0.08 -0.02 0.00 -0.05 0.07 -0.02 0.03 -0.04 26 1 0.09 0.07 -0.12 0.15 0.06 0.02 0.07 0.04 -0.13 27 1 0.02 0.16 -0.08 0.05 0.16 -0.01 0.04 0.06 -0.17 28 1 -0.07 0.03 0.09 -0.03 -0.03 0.00 -0.02 0.01 0.02 29 1 -0.02 -0.01 -0.01 0.03 -0.12 0.11 0.03 -0.09 -0.05 30 1 0.08 -0.18 -0.06 0.11 0.10 0.16 0.36 -0.07 0.11 31 1 0.02 -0.16 0.00 0.04 -0.02 0.12 0.05 -0.03 0.34 32 1 0.09 -0.07 -0.08 0.07 -0.01 0.17 0.02 0.05 0.01 33 1 -0.06 -0.19 0.14 0.01 0.04 0.00 0.19 0.02 0.12 34 1 -0.01 -0.24 0.06 0.11 0.18 0.02 0.31 0.04 0.03 35 1 -0.07 -0.15 0.15 -0.01 0.16 -0.11 0.22 0.03 -0.06 36 1 0.01 0.01 0.03 0.01 -0.09 0.06 0.11 -0.01 0.03 37 1 -0.02 0.07 0.01 0.05 -0.02 0.04 0.03 0.03 0.04 38 1 0.00 0.04 -0.04 -0.04 -0.03 -0.04 -0.01 0.03 0.01 39 1 -0.03 -0.04 0.22 -0.03 0.07 -0.15 -0.02 0.06 -0.09 40 1 -0.16 0.14 0.18 -0.05 -0.06 -0.15 0.05 -0.02 -0.08 41 1 0.04 -0.11 -0.03 -0.06 -0.01 -0.05 -0.04 -0.01 -0.02 42 1 0.06 -0.04 -0.06 0.00 -0.07 0.00 -0.03 0.02 -0.04 43 1 0.04 -0.10 -0.05 -0.06 0.10 0.04 -0.06 -0.07 -0.02 44 1 0.09 -0.10 -0.11 -0.05 0.06 0.13 -0.06 -0.04 -0.08 45 1 0.10 0.01 -0.10 -0.02 0.06 0.19 -0.06 -0.04 -0.06 46 1 0.10 0.00 -0.09 -0.02 -0.14 0.19 -0.04 0.03 -0.08 47 1 0.02 0.10 -0.07 -0.13 -0.20 -0.09 0.15 -0.04 0.17 48 1 0.07 0.03 -0.04 -0.16 -0.21 0.04 0.05 0.15 -0.07 49 1 0.10 0.11 -0.05 -0.11 -0.15 0.01 -0.13 -0.08 0.03 50 1 0.14 0.02 0.02 0.06 -0.04 0.04 0.03 0.07 -0.03 51 1 0.04 0.10 0.05 0.02 0.00 -0.01 -0.04 0.11 0.06 52 1 0.11 0.06 0.03 0.11 0.07 0.01 -0.06 0.01 0.01 53 1 0.12 -0.06 0.01 0.12 -0.03 0.05 -0.06 -0.03 -0.04 7 8 9 A A A Frequencies -- 176.1709 182.7007 196.8412 Red. masses -- 5.6738 4.0083 1.9522 Frc consts -- 0.1038 0.0788 0.0446 IR Inten -- 0.3804 0.3288 1.5369 Dip. str. -- 8.6144 7.1785 31.1481 Rot. str. -- 0.6700 2.8515 -4.4173 E-M angle -- 71.4273 34.0242 115.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.05 -0.04 0.06 -0.02 -0.08 0.02 0.00 2 6 -0.05 0.01 -0.09 0.05 0.16 -0.02 -0.04 0.03 -0.03 3 6 -0.05 0.01 -0.02 -0.07 0.04 -0.03 -0.02 0.03 0.02 4 6 0.00 0.00 -0.07 0.02 0.15 -0.01 0.00 0.03 -0.02 5 6 -0.01 -0.03 -0.05 -0.01 0.09 0.04 0.01 0.03 -0.03 6 6 0.00 0.00 -0.02 -0.02 0.05 -0.03 0.00 0.00 0.02 7 6 0.00 -0.01 0.03 0.15 -0.13 0.05 0.04 -0.04 0.00 8 6 0.04 -0.01 0.01 -0.16 0.05 -0.09 -0.02 -0.07 0.07 9 6 0.00 -0.02 0.03 -0.01 0.03 0.06 0.01 0.03 -0.02 10 6 0.01 0.00 0.08 0.01 -0.01 0.02 0.01 0.03 -0.01 11 6 -0.01 -0.02 -0.03 -0.05 0.03 0.00 0.04 -0.01 -0.04 12 6 -0.01 -0.05 -0.04 -0.05 -0.04 0.05 0.04 -0.02 -0.02 13 6 0.01 -0.04 -0.04 -0.03 -0.03 0.02 0.01 0.02 -0.01 14 6 0.04 0.02 0.13 0.03 -0.02 0.01 0.00 0.01 -0.02 15 6 0.04 0.03 0.15 -0.02 0.02 0.04 0.03 -0.01 -0.03 16 6 0.08 -0.04 0.04 -0.05 -0.05 -0.01 0.03 0.05 0.04 17 6 -0.01 -0.05 -0.09 -0.07 -0.04 -0.05 0.05 0.03 0.08 18 6 -0.02 0.02 -0.09 -0.01 -0.01 0.03 -0.07 0.00 -0.06 19 8 -0.03 -0.01 -0.07 -0.06 -0.10 0.08 0.06 -0.09 0.03 20 16 -0.14 0.07 0.15 0.09 0.01 -0.03 -0.02 -0.02 0.00 21 16 0.20 0.01 -0.01 0.06 -0.05 -0.03 -0.02 0.01 0.00 22 6 -0.16 -0.01 -0.05 0.05 -0.05 -0.02 -0.01 0.00 0.00 23 6 0.09 0.01 -0.05 0.00 -0.06 -0.02 0.00 0.00 0.00 24 1 -0.13 0.02 -0.08 -0.10 0.06 -0.06 -0.12 0.00 -0.03 25 1 -0.11 0.02 -0.02 -0.02 -0.01 0.04 -0.11 0.02 0.05 26 1 -0.04 0.01 -0.09 0.14 0.14 0.02 -0.02 0.02 -0.02 27 1 -0.06 0.02 -0.13 0.03 0.23 -0.04 -0.05 0.04 -0.07 28 1 -0.06 0.04 0.02 -0.07 0.04 -0.03 -0.02 0.07 0.05 29 1 -0.04 -0.04 -0.06 -0.03 0.05 0.05 0.01 0.04 -0.03 30 1 0.08 -0.03 0.03 0.26 -0.09 0.08 -0.12 0.11 0.05 31 1 -0.03 -0.01 0.11 0.07 -0.31 0.05 0.08 -0.11 -0.22 32 1 -0.04 0.01 0.00 0.27 -0.12 0.09 0.17 -0.14 0.18 33 1 0.02 -0.03 0.06 -0.17 -0.03 -0.18 -0.16 -0.34 0.26 34 1 0.10 -0.01 0.01 -0.19 0.09 -0.07 0.31 -0.04 0.10 35 1 0.03 0.00 -0.03 -0.23 0.10 -0.08 -0.23 0.11 -0.10 36 1 0.04 0.00 0.03 -0.03 -0.01 0.09 0.00 0.03 -0.03 37 1 -0.05 -0.02 0.05 -0.03 0.04 0.07 0.00 0.01 -0.02 38 1 -0.07 0.02 0.10 0.04 0.01 0.00 0.01 0.03 -0.01 39 1 0.01 -0.01 -0.03 -0.04 0.04 -0.01 0.06 0.06 -0.10 40 1 0.00 -0.02 -0.03 0.00 0.04 0.00 0.06 -0.07 -0.08 41 1 0.09 0.04 0.23 0.01 0.07 0.08 0.00 -0.04 -0.08 42 1 -0.05 0.06 0.16 -0.10 0.04 0.05 0.10 -0.05 -0.03 43 1 0.19 -0.10 0.03 -0.03 -0.11 0.02 0.00 0.11 0.01 44 1 0.08 -0.04 0.04 -0.08 -0.06 -0.06 0.04 0.06 0.08 45 1 0.00 -0.15 -0.21 -0.09 -0.11 -0.10 0.07 0.11 0.13 46 1 -0.11 0.06 -0.13 -0.11 0.04 -0.09 0.07 -0.06 0.13 47 1 0.01 0.02 -0.04 -0.07 0.03 0.00 -0.21 0.04 -0.21 48 1 -0.04 0.10 -0.12 0.00 -0.06 0.05 -0.15 -0.12 0.07 49 1 -0.06 -0.04 -0.16 0.05 0.03 0.03 0.06 0.09 -0.07 50 1 -0.31 -0.02 0.00 0.01 -0.04 -0.03 0.01 0.00 0.01 51 1 -0.18 -0.08 -0.22 0.08 -0.09 0.01 -0.01 0.01 0.00 52 1 0.15 0.03 -0.21 -0.03 -0.10 0.01 0.01 0.02 0.00 53 1 0.16 0.00 0.09 -0.04 -0.02 -0.04 0.01 0.00 0.01 10 11 12 A A A Frequencies -- 203.6595 231.7751 239.5848 Red. masses -- 1.9826 1.5543 3.3826 Frc consts -- 0.0485 0.0492 0.1144 IR Inten -- 0.2419 0.6315 0.1899 Dip. str. -- 4.7376 10.8698 3.1622 Rot. str. -- -4.0023 0.9015 -1.4836 E-M angle -- 119.6790 85.2578 127.1295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 0.05 0.06 0.01 0.01 -0.04 -0.02 2 6 -0.06 -0.05 -0.02 -0.01 0.01 0.03 0.02 -0.04 -0.03 3 6 -0.04 -0.04 -0.03 0.02 0.04 0.02 -0.02 -0.04 -0.03 4 6 -0.02 0.00 -0.03 0.00 0.02 0.02 0.00 -0.03 -0.04 5 6 -0.01 0.04 -0.06 -0.01 0.00 0.04 -0.03 0.06 -0.05 6 6 -0.03 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 7 6 0.02 -0.08 0.12 0.00 0.03 -0.04 -0.07 0.05 0.01 8 6 -0.03 0.04 -0.06 -0.01 -0.06 0.08 0.13 -0.03 0.04 9 6 -0.02 0.02 -0.06 0.00 0.01 0.05 -0.02 0.09 0.06 10 6 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.06 -0.01 11 6 -0.02 -0.03 0.00 0.03 0.02 -0.01 -0.07 0.00 -0.04 12 6 0.00 0.02 0.01 0.02 -0.02 -0.03 -0.06 0.05 0.02 13 6 0.01 0.04 0.01 -0.01 -0.02 -0.02 -0.05 0.08 0.01 14 6 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 15 6 0.04 -0.02 -0.02 -0.02 0.01 0.02 -0.04 0.04 0.07 16 6 0.05 0.05 0.05 -0.01 0.01 0.01 -0.02 0.07 0.07 17 6 0.07 0.04 0.08 -0.03 -0.01 -0.02 -0.07 0.08 -0.01 18 6 0.01 0.05 0.01 -0.07 -0.02 -0.07 -0.04 0.10 0.02 19 8 0.02 0.02 0.03 0.03 -0.05 -0.01 -0.03 0.04 0.05 20 16 -0.01 -0.03 0.00 0.01 -0.01 -0.01 0.08 -0.07 -0.01 21 16 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.06 -0.04 22 6 0.00 -0.02 0.00 0.01 -0.01 0.00 0.05 -0.13 -0.01 23 6 0.02 0.00 0.01 0.00 0.00 0.00 0.10 -0.08 -0.01 24 1 -0.01 -0.03 -0.01 0.10 0.09 0.06 0.00 -0.03 -0.02 25 1 -0.03 -0.03 -0.05 0.08 0.08 -0.08 0.01 -0.05 -0.02 26 1 -0.10 -0.04 0.01 -0.08 0.03 0.03 0.03 -0.04 -0.03 27 1 -0.06 -0.09 -0.03 0.00 -0.06 0.05 0.02 -0.02 -0.02 28 1 -0.03 -0.03 -0.03 0.02 0.04 0.01 -0.03 -0.07 -0.04 29 1 -0.01 0.07 -0.08 -0.01 0.00 0.04 -0.07 0.09 -0.09 30 1 0.41 -0.27 0.08 0.33 -0.32 -0.16 -0.13 0.09 0.02 31 1 -0.12 -0.10 0.54 -0.11 0.12 0.42 -0.03 0.11 -0.03 32 1 -0.16 0.08 -0.13 -0.22 0.28 -0.41 -0.10 0.00 0.04 33 1 0.03 0.15 -0.18 -0.02 -0.06 0.12 0.05 -0.13 0.24 34 1 -0.20 0.05 -0.06 0.01 -0.13 0.04 0.36 -0.02 0.06 35 1 0.05 -0.03 0.00 -0.02 -0.05 0.13 0.07 0.03 -0.10 36 1 -0.03 0.04 -0.09 0.01 -0.02 0.08 0.06 0.02 0.16 37 1 -0.02 -0.03 -0.07 -0.01 0.05 0.06 -0.10 0.20 0.13 38 1 0.01 -0.01 0.00 0.00 0.02 -0.02 0.03 0.08 -0.04 39 1 -0.04 -0.04 -0.01 0.06 0.04 -0.01 -0.12 0.01 -0.07 40 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.05 -0.04 -0.06 41 1 0.01 -0.04 -0.06 -0.01 0.03 0.03 -0.01 0.12 0.09 42 1 0.10 -0.05 -0.02 -0.04 0.00 0.03 -0.11 -0.01 0.12 43 1 0.02 0.11 0.02 0.01 0.02 -0.01 0.02 0.09 0.04 44 1 0.07 0.06 0.09 -0.01 0.02 0.03 0.00 0.07 0.11 45 1 0.10 0.12 0.14 -0.04 -0.03 -0.03 -0.07 0.03 -0.08 46 1 0.10 -0.04 0.13 -0.06 0.01 -0.01 -0.13 0.14 -0.03 47 1 -0.02 0.06 -0.01 -0.14 -0.01 -0.14 0.04 0.09 0.12 48 1 0.00 0.02 0.03 -0.11 -0.08 0.00 -0.02 0.23 -0.06 49 1 0.04 0.06 0.01 0.00 0.02 -0.08 -0.13 0.03 -0.03 50 1 0.00 -0.02 0.02 0.01 -0.01 0.00 -0.04 -0.15 0.03 51 1 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.06 -0.20 -0.08 52 1 0.04 0.02 0.00 0.00 0.00 0.01 0.15 0.01 -0.02 53 1 0.04 -0.01 0.02 0.00 0.00 0.00 0.16 -0.13 0.04 13 14 15 A A A Frequencies -- 260.8824 266.9025 277.0987 Red. masses -- 2.4939 2.0997 2.4505 Frc consts -- 0.1000 0.0881 0.1109 IR Inten -- 0.3526 0.5622 7.1021 Dip. str. -- 5.3926 8.4037 102.2489 Rot. str. -- -0.0568 -3.9146 14.1308 E-M angle -- 93.1432 128.7747 71.4135 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.09 0.00 -0.02 -0.02 -0.01 -0.02 2 6 0.00 -0.04 0.01 0.00 0.03 -0.07 -0.05 -0.02 0.00 3 6 0.00 -0.02 -0.03 -0.04 -0.01 0.01 -0.02 -0.01 -0.02 4 6 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.02 -0.01 5 6 0.00 0.03 -0.02 -0.03 0.00 0.00 -0.06 0.06 -0.02 6 6 0.01 0.01 -0.02 -0.02 -0.03 0.00 -0.05 0.00 -0.02 7 6 -0.02 0.03 0.00 -0.07 0.02 0.01 -0.02 -0.04 0.04 8 6 0.05 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.02 9 6 0.00 0.00 0.01 0.00 0.09 0.17 -0.05 0.02 0.04 10 6 0.00 0.01 0.04 0.03 0.04 0.01 0.02 -0.02 0.02 11 6 -0.05 0.02 -0.03 0.01 -0.04 0.02 0.06 -0.05 -0.03 12 6 -0.05 0.04 0.01 0.02 -0.04 -0.02 0.06 -0.02 0.00 13 6 -0.03 0.01 0.03 0.02 -0.02 -0.02 0.03 -0.02 0.03 14 6 0.03 0.00 0.05 0.02 0.01 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.04 -0.08 0.04 -0.01 -0.05 -0.04 0.01 0.00 16 6 -0.08 -0.12 -0.05 0.02 0.03 0.00 -0.03 -0.03 -0.05 17 6 0.05 -0.03 0.09 0.03 0.00 0.04 -0.04 -0.02 -0.06 18 6 -0.08 0.05 -0.02 0.00 -0.07 0.00 0.11 -0.04 0.10 19 8 -0.08 0.03 0.01 0.00 -0.04 -0.04 0.14 0.13 -0.03 20 16 0.03 0.05 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 21 16 0.08 -0.03 0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 22 6 0.04 0.07 0.00 0.04 0.04 0.01 0.02 0.04 0.01 23 6 -0.09 -0.03 -0.02 -0.06 -0.01 0.00 -0.05 0.00 0.00 24 1 0.06 -0.03 0.01 -0.16 -0.01 -0.08 0.01 -0.01 0.01 25 1 0.04 -0.02 -0.03 -0.11 -0.02 0.05 -0.01 -0.01 -0.05 26 1 -0.04 -0.03 0.03 0.07 0.02 -0.09 -0.07 -0.01 0.02 27 1 0.01 -0.08 0.02 -0.01 0.11 -0.09 -0.04 -0.04 0.01 28 1 0.00 -0.06 -0.06 -0.04 0.04 0.05 0.01 0.04 -0.05 29 1 0.01 0.08 -0.05 -0.12 -0.07 -0.01 -0.08 0.07 -0.04 30 1 0.03 -0.01 -0.02 -0.10 0.02 0.00 0.11 -0.07 0.05 31 1 -0.03 0.08 0.08 -0.05 0.07 0.00 -0.07 -0.07 0.16 32 1 -0.09 0.06 -0.06 -0.11 0.00 0.01 -0.06 -0.01 -0.01 33 1 -0.03 -0.14 0.14 0.10 0.17 -0.12 -0.19 -0.33 0.27 34 1 0.25 0.02 0.03 -0.21 -0.05 -0.03 0.38 0.05 0.07 35 1 -0.05 0.08 -0.12 0.14 -0.13 0.12 -0.23 0.17 -0.24 36 1 0.00 0.01 -0.01 0.14 -0.04 0.35 -0.04 -0.01 0.08 37 1 -0.02 -0.02 0.01 -0.13 0.29 0.30 -0.11 0.04 0.07 38 1 -0.02 0.01 0.05 0.08 0.11 -0.04 0.04 -0.03 0.02 39 1 -0.11 0.03 -0.06 0.04 -0.06 0.05 0.08 -0.01 -0.06 40 1 -0.03 0.00 -0.05 -0.01 -0.01 0.04 0.09 -0.08 -0.05 41 1 -0.04 -0.10 -0.15 0.00 -0.04 -0.10 -0.02 0.02 0.02 42 1 0.12 0.03 -0.16 0.11 -0.02 -0.06 -0.07 0.03 -0.01 43 1 -0.22 -0.20 0.05 0.00 0.07 -0.01 -0.01 -0.05 -0.04 44 1 -0.11 -0.16 -0.22 0.02 0.04 0.03 -0.03 -0.03 -0.05 45 1 0.09 0.11 0.21 0.04 0.05 0.08 -0.09 -0.11 -0.10 46 1 0.20 -0.17 0.13 0.05 -0.06 0.07 -0.06 0.08 -0.12 47 1 -0.18 0.11 -0.10 0.15 -0.16 0.08 0.14 -0.04 0.15 48 1 -0.13 -0.01 0.05 0.00 0.07 -0.07 0.18 -0.05 0.04 49 1 0.03 0.10 -0.08 -0.17 -0.18 0.00 0.08 -0.03 0.16 50 1 0.11 0.11 -0.09 0.10 0.06 -0.04 0.08 0.06 -0.04 51 1 0.05 0.12 0.12 0.05 0.08 0.09 0.02 0.09 0.07 52 1 -0.17 -0.17 0.04 -0.11 -0.08 0.05 -0.09 -0.06 0.03 53 1 -0.20 0.07 -0.10 -0.13 0.05 -0.06 -0.10 0.05 -0.05 16 17 18 A A A Frequencies -- 288.6223 289.9836 293.8237 Red. masses -- 2.1015 3.8265 2.8573 Frc consts -- 0.1031 0.1896 0.1453 IR Inten -- 3.2432 0.9336 1.7811 Dip. str. -- 44.8276 12.8436 24.1826 Rot. str. -- 14.4453 -3.8996 -6.7372 E-M angle -- 22.6157 121.2557 110.3526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.03 0.00 0.01 -0.03 0.00 -0.01 2 6 0.01 0.05 -0.01 -0.07 -0.05 0.01 0.03 0.05 -0.03 3 6 0.00 0.01 0.04 0.01 0.01 0.02 -0.02 -0.01 0.00 4 6 -0.01 -0.01 0.02 0.02 0.01 0.00 -0.02 -0.02 0.00 5 6 -0.01 -0.05 0.03 0.07 0.07 -0.07 -0.05 -0.05 0.03 6 6 -0.01 -0.01 0.03 0.01 0.01 0.02 -0.03 -0.02 0.00 7 6 0.00 -0.03 0.00 0.01 0.01 -0.02 -0.04 -0.01 0.03 8 6 -0.02 -0.02 0.03 -0.06 0.00 0.00 0.00 -0.01 0.01 9 6 -0.02 -0.02 -0.08 0.07 0.08 -0.05 -0.04 -0.03 0.05 10 6 -0.03 0.02 0.03 0.08 0.08 -0.01 -0.03 -0.02 0.05 11 6 0.04 -0.02 -0.03 0.04 -0.01 0.01 0.03 -0.03 -0.02 12 6 0.05 0.02 0.00 0.04 -0.02 -0.02 0.03 0.00 0.02 13 6 -0.01 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.03 14 6 -0.01 0.00 0.02 0.09 0.07 0.00 -0.02 -0.01 0.03 15 6 -0.04 0.00 -0.02 0.00 0.09 -0.11 0.00 -0.04 -0.02 16 6 -0.05 0.00 -0.02 -0.14 0.02 -0.08 -0.01 -0.12 -0.06 17 6 -0.02 0.04 -0.01 -0.08 0.05 0.01 0.08 -0.05 0.04 18 6 -0.08 0.08 -0.05 -0.04 -0.12 0.03 -0.03 0.06 -0.02 19 8 0.12 0.05 0.02 0.03 0.03 -0.06 0.08 0.03 0.03 20 16 0.00 -0.04 0.03 0.02 0.05 0.07 0.05 0.09 -0.07 21 16 0.04 -0.03 -0.02 -0.03 -0.11 0.09 -0.05 0.04 0.01 22 6 0.05 0.02 0.00 -0.06 -0.08 -0.01 -0.08 -0.09 -0.03 23 6 -0.04 -0.04 -0.01 0.09 -0.07 -0.02 0.12 0.05 0.00 24 1 -0.05 0.04 0.00 0.00 0.00 0.03 -0.07 0.01 -0.03 25 1 -0.02 0.01 0.03 -0.05 0.04 -0.02 -0.02 -0.03 0.03 26 1 0.08 0.04 -0.04 -0.17 -0.03 0.05 0.13 0.03 -0.06 27 1 0.00 0.12 -0.02 -0.07 -0.16 -0.02 0.02 0.16 -0.02 28 1 0.00 0.04 0.06 0.01 0.04 0.04 -0.01 0.02 0.01 29 1 0.02 -0.10 0.07 0.07 0.07 -0.06 -0.06 -0.08 0.04 30 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.03 0.00 -0.02 0.03 31 1 0.01 -0.05 -0.05 0.02 0.02 -0.03 -0.05 0.00 0.07 32 1 0.05 -0.04 0.03 0.01 0.02 -0.03 -0.07 0.00 0.01 33 1 0.06 0.15 -0.10 -0.02 0.05 -0.12 -0.01 -0.02 0.03 34 1 -0.23 -0.06 -0.01 -0.20 -0.01 -0.02 0.03 0.00 0.01 35 1 0.09 -0.12 0.15 -0.04 -0.03 0.09 0.00 -0.01 -0.02 36 1 -0.08 0.07 -0.20 0.08 0.10 -0.07 -0.01 -0.04 0.07 37 1 0.07 -0.15 -0.16 0.05 0.05 -0.05 -0.05 -0.01 0.07 38 1 -0.05 -0.02 0.06 0.06 0.09 -0.01 -0.03 -0.03 0.05 39 1 0.04 0.03 -0.07 0.07 -0.02 0.03 0.02 0.01 -0.06 40 1 0.04 -0.09 -0.06 0.02 0.00 0.02 0.05 -0.07 -0.04 41 1 -0.05 0.00 -0.03 -0.05 0.11 -0.21 0.00 -0.10 0.01 42 1 -0.03 0.02 -0.03 0.07 0.15 -0.18 0.00 0.02 -0.06 43 1 -0.07 -0.02 -0.01 -0.23 -0.04 0.00 -0.10 -0.19 0.02 44 1 -0.03 -0.02 -0.05 -0.19 0.01 -0.20 -0.03 -0.15 -0.18 45 1 -0.03 0.03 -0.02 -0.12 0.05 0.06 0.10 0.05 0.13 46 1 0.00 0.06 -0.03 -0.03 0.03 0.00 0.20 -0.14 0.05 47 1 0.15 -0.02 0.16 -0.01 -0.18 -0.02 0.03 0.05 0.05 48 1 -0.11 0.44 -0.20 -0.07 -0.14 0.06 -0.05 0.20 -0.07 49 1 -0.36 -0.16 -0.19 -0.08 -0.11 0.09 -0.10 -0.02 -0.11 50 1 0.12 0.06 -0.07 -0.22 -0.08 0.03 -0.30 -0.16 0.13 51 1 0.04 0.10 0.08 -0.05 -0.19 -0.13 -0.05 -0.30 -0.22 52 1 -0.09 -0.11 0.04 0.18 0.03 -0.12 0.23 0.21 -0.11 53 1 -0.11 0.01 -0.08 0.20 -0.18 0.05 0.26 -0.07 0.14 19 20 21 A A A Frequencies -- 306.4834 319.6577 342.3053 Red. masses -- 1.7163 1.8300 2.0462 Frc consts -- 0.0950 0.1102 0.1413 IR Inten -- 0.8433 0.5946 1.4927 Dip. str. -- 10.9775 7.4204 17.3971 Rot. str. -- -6.2750 0.5394 4.5832 E-M angle -- 113.1186 86.1392 22.5868 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 -0.05 0.00 0.10 0.06 -0.03 2 6 0.04 0.05 0.05 0.14 0.12 -0.02 0.05 0.02 -0.03 3 6 -0.02 -0.01 -0.03 -0.02 -0.05 -0.01 0.03 -0.01 0.00 4 6 -0.02 0.06 0.03 0.00 0.01 0.00 -0.02 -0.04 -0.01 5 6 -0.01 0.04 0.03 -0.01 0.01 0.01 -0.02 -0.03 -0.01 6 6 -0.03 0.01 -0.01 -0.03 -0.03 0.00 -0.02 -0.02 -0.01 7 6 -0.01 0.00 -0.05 -0.11 0.05 0.02 -0.06 0.01 0.09 8 6 -0.01 -0.03 0.03 0.01 -0.02 0.01 -0.03 0.06 -0.07 9 6 -0.02 0.02 -0.06 -0.01 0.01 -0.06 -0.01 0.00 -0.02 10 6 0.01 0.01 -0.04 0.01 0.01 -0.01 0.01 0.01 0.01 11 6 -0.04 0.01 -0.06 -0.01 -0.06 -0.01 0.03 -0.02 0.17 12 6 -0.03 0.01 -0.02 0.00 -0.02 0.01 0.02 -0.03 0.03 13 6 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 0.00 -0.01 14 6 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 15 6 0.05 -0.01 -0.02 0.00 0.02 -0.02 0.01 0.01 -0.03 16 6 0.04 0.02 0.01 -0.01 0.02 -0.01 0.01 0.03 -0.01 17 6 0.04 0.01 0.02 -0.02 0.01 -0.02 0.00 0.01 -0.02 18 6 0.04 -0.07 0.05 0.02 0.00 0.02 -0.08 -0.03 -0.07 19 8 -0.06 -0.06 0.00 0.03 -0.01 0.02 -0.02 -0.02 0.00 20 16 -0.01 0.01 0.01 -0.01 0.00 0.03 0.00 -0.01 0.01 21 16 0.00 0.00 0.02 0.01 -0.02 0.01 -0.01 -0.01 0.00 22 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 24 1 0.01 -0.05 0.00 -0.12 -0.05 -0.08 0.13 0.12 0.02 25 1 0.05 -0.08 0.04 0.01 -0.14 0.12 0.13 0.06 -0.10 26 1 0.10 0.04 0.09 0.39 0.06 -0.07 0.04 0.02 -0.09 27 1 0.04 0.09 0.06 0.12 0.37 -0.02 0.06 0.03 0.04 28 1 -0.02 -0.05 -0.06 -0.01 -0.04 -0.02 0.05 0.01 -0.04 29 1 0.02 -0.02 0.07 0.02 -0.04 0.05 -0.02 -0.06 0.00 30 1 0.06 -0.11 -0.09 -0.07 -0.02 -0.01 -0.02 0.07 0.13 31 1 -0.04 0.02 0.06 -0.10 0.16 0.14 -0.07 0.02 0.12 32 1 -0.05 0.08 -0.15 -0.24 0.08 -0.07 -0.11 -0.03 0.11 33 1 -0.09 -0.15 0.18 0.03 0.04 0.01 -0.15 -0.21 0.05 34 1 0.19 -0.04 0.04 -0.02 -0.03 0.00 0.25 0.20 0.02 35 1 -0.08 0.04 -0.06 0.05 -0.05 0.03 -0.21 0.22 -0.30 36 1 -0.08 0.05 -0.11 -0.05 0.04 -0.12 0.00 0.02 -0.04 37 1 0.04 -0.05 -0.11 0.03 -0.06 -0.10 0.00 -0.02 -0.03 38 1 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.02 39 1 -0.07 0.02 -0.08 -0.01 -0.05 -0.02 0.07 -0.16 0.30 40 1 -0.02 -0.03 -0.08 0.01 -0.06 -0.01 -0.03 0.17 0.28 41 1 0.02 -0.04 -0.06 -0.01 0.02 -0.03 0.00 -0.01 -0.05 42 1 0.10 -0.02 -0.03 0.01 0.02 -0.03 0.04 0.00 -0.03 43 1 0.03 0.04 0.00 -0.01 0.02 -0.02 0.03 0.06 -0.03 44 1 0.04 0.03 0.03 -0.01 0.02 -0.01 0.02 0.04 0.03 45 1 0.06 0.06 0.05 -0.03 -0.01 -0.03 -0.02 -0.02 -0.04 46 1 0.05 -0.04 0.05 -0.03 0.04 -0.03 -0.03 0.03 -0.03 47 1 0.38 -0.23 0.31 -0.21 0.08 -0.20 0.02 -0.11 -0.03 48 1 0.10 0.27 -0.17 0.02 -0.32 0.18 -0.15 0.14 -0.09 49 1 -0.33 -0.31 0.05 0.29 0.20 0.11 -0.21 -0.15 -0.15 50 1 -0.04 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 51 1 -0.02 -0.02 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 52 1 0.03 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 53 1 0.03 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 355.5000 367.8523 380.3319 Red. masses -- 3.0051 3.1457 2.7394 Frc consts -- 0.2238 0.2508 0.2335 IR Inten -- 7.2536 2.6400 0.6489 Dip. str. -- 81.3991 28.6316 6.8062 Rot. str. -- -10.2174 -3.9092 4.0409 E-M angle -- 130.5824 100.6610 29.6626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.07 0.04 0.00 -0.09 -0.07 0.02 2 6 0.03 0.02 0.02 0.02 0.00 0.01 -0.01 0.00 0.01 3 6 0.01 -0.01 -0.05 0.05 0.03 -0.01 0.01 0.01 -0.01 4 6 0.01 0.11 -0.04 -0.06 -0.05 0.01 0.00 0.01 0.01 5 6 -0.01 0.23 -0.08 -0.12 -0.01 0.03 0.00 -0.07 0.05 6 6 0.01 0.04 -0.03 -0.02 -0.02 -0.01 0.01 0.03 -0.02 7 6 0.03 0.03 0.00 0.02 -0.07 0.08 0.05 0.01 -0.08 8 6 0.08 -0.03 0.06 0.07 -0.02 0.02 0.00 0.03 -0.03 9 6 -0.04 0.03 -0.06 -0.13 0.03 -0.01 0.00 -0.11 0.05 10 6 0.02 -0.02 0.03 -0.06 0.00 -0.04 -0.01 -0.06 0.04 11 6 0.05 -0.07 0.11 0.05 0.06 0.00 0.04 -0.02 0.05 12 6 0.03 -0.09 0.00 0.05 0.05 -0.10 0.02 -0.04 -0.02 13 6 0.00 -0.08 0.02 0.04 0.06 -0.08 0.02 -0.03 0.00 14 6 -0.01 -0.03 0.01 -0.04 0.00 0.03 -0.02 0.02 0.00 15 6 -0.04 -0.01 0.05 -0.09 0.05 0.06 -0.06 0.05 -0.06 16 6 -0.06 -0.05 0.06 -0.07 -0.01 -0.05 -0.05 0.13 -0.02 17 6 -0.03 -0.07 0.08 0.06 0.11 0.05 -0.01 0.02 0.05 18 6 -0.02 0.01 -0.03 0.09 -0.06 0.00 0.10 0.15 -0.04 19 8 0.00 0.00 -0.08 -0.02 -0.11 -0.05 -0.05 -0.03 -0.07 20 16 -0.01 -0.02 -0.03 0.02 0.02 0.06 0.02 0.02 0.05 21 16 -0.01 0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.03 -0.01 22 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 23 6 0.00 0.03 0.00 0.00 -0.03 -0.02 0.01 -0.04 0.00 24 1 -0.01 -0.09 -0.04 0.09 0.03 0.01 -0.16 -0.17 -0.08 25 1 0.00 -0.08 0.04 0.05 0.06 -0.02 -0.15 -0.08 0.15 26 1 0.05 0.02 0.10 0.02 -0.01 -0.06 0.08 -0.02 0.04 27 1 0.02 0.02 0.00 0.03 0.01 0.07 -0.03 0.08 -0.04 28 1 0.04 0.02 -0.08 0.06 0.04 -0.04 0.02 0.05 0.00 29 1 0.02 0.31 -0.12 -0.14 -0.04 0.03 0.01 -0.03 0.04 30 1 -0.02 0.08 0.01 0.04 0.06 0.14 0.13 -0.12 -0.13 31 1 0.04 0.00 -0.08 -0.01 -0.18 0.00 0.02 0.02 0.03 32 1 0.07 -0.01 0.06 0.09 -0.15 0.19 0.02 0.10 -0.19 33 1 0.14 0.16 0.08 0.11 0.10 0.03 -0.07 -0.11 0.06 34 1 -0.04 -0.18 -0.03 0.01 -0.05 0.00 0.17 0.08 0.00 35 1 0.20 -0.15 0.24 0.16 -0.10 0.05 -0.09 0.11 -0.14 36 1 -0.13 0.06 -0.12 -0.14 0.01 0.00 0.00 -0.11 0.05 37 1 -0.07 -0.10 -0.09 -0.09 0.05 -0.03 0.01 -0.09 0.05 38 1 0.01 -0.04 0.04 -0.08 -0.01 -0.03 -0.03 -0.08 0.05 39 1 0.10 -0.24 0.28 0.11 0.02 0.06 0.08 -0.11 0.15 40 1 0.00 0.17 0.23 -0.03 0.10 0.03 0.01 0.10 0.12 41 1 -0.01 0.03 0.08 -0.02 0.10 0.16 -0.09 0.03 -0.11 42 1 -0.09 -0.02 0.07 -0.22 0.09 0.08 0.00 0.05 -0.08 43 1 -0.07 -0.07 0.07 -0.19 -0.13 0.07 -0.05 0.23 -0.08 44 1 -0.08 -0.04 0.03 -0.02 -0.10 -0.22 -0.03 0.16 0.10 45 1 -0.03 -0.04 0.12 0.08 0.26 0.20 -0.06 0.06 0.16 46 1 0.00 -0.11 0.10 0.20 -0.06 0.12 0.03 -0.06 0.08 47 1 0.01 0.08 0.10 0.09 -0.10 -0.07 0.07 0.27 0.10 48 1 -0.01 0.14 -0.10 0.13 -0.21 0.03 0.18 0.21 -0.14 49 1 -0.05 -0.05 -0.14 0.11 0.03 0.16 0.16 0.14 -0.14 50 1 0.02 -0.01 0.02 -0.03 0.01 -0.03 -0.02 0.01 -0.02 51 1 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.02 52 1 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 0.01 53 1 0.00 0.03 0.01 -0.01 -0.02 -0.02 0.02 -0.05 -0.01 25 26 27 A A A Frequencies -- 384.5003 397.9812 416.4911 Red. masses -- 2.4357 7.1426 2.5190 Frc consts -- 0.2122 0.6666 0.2574 IR Inten -- 1.3499 2.8884 0.7138 Dip. str. -- 14.0062 28.9534 6.8374 Rot. str. -- -1.9812 5.6550 1.7240 E-M angle -- 113.1821 54.6716 76.4278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.03 0.09 0.06 -0.04 -0.09 -0.06 0.03 2 6 0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.04 -0.01 0.03 3 6 0.02 -0.01 0.03 -0.06 -0.02 -0.04 0.00 0.00 0.01 4 6 0.05 -0.02 0.00 -0.02 0.06 -0.01 -0.03 0.00 0.02 5 6 0.07 -0.01 -0.02 -0.01 0.03 -0.01 -0.08 0.00 0.06 6 6 0.03 0.00 0.01 -0.04 0.01 -0.01 0.00 0.01 -0.02 7 6 0.00 0.04 -0.05 -0.02 -0.01 0.04 0.09 -0.05 -0.12 8 6 -0.06 0.02 -0.05 0.03 -0.03 0.06 0.15 0.07 -0.03 9 6 0.07 0.03 -0.02 -0.01 -0.04 0.00 -0.08 0.05 -0.02 10 6 0.02 0.04 0.00 -0.01 -0.02 0.03 -0.03 0.04 0.02 11 6 0.03 -0.01 0.03 -0.06 -0.03 -0.05 0.01 -0.02 0.08 12 6 0.02 0.03 0.01 -0.05 -0.06 0.04 0.01 0.01 0.04 13 6 0.02 0.04 0.01 -0.03 -0.09 0.04 0.00 0.04 0.01 14 6 0.01 0.02 0.00 0.03 0.07 0.00 -0.02 -0.01 0.02 15 6 0.00 0.05 0.13 0.12 0.04 -0.07 0.03 -0.05 -0.04 16 6 -0.01 -0.11 0.00 0.08 0.01 -0.02 0.05 -0.01 -0.01 17 6 0.06 0.03 0.03 0.02 -0.15 -0.01 0.00 0.02 -0.06 18 6 -0.02 -0.03 0.02 -0.01 -0.01 0.00 -0.09 -0.09 0.01 19 8 -0.02 0.01 -0.01 0.03 0.04 0.03 0.01 0.03 0.03 20 16 0.00 -0.04 0.04 0.08 0.06 0.25 0.02 0.02 0.01 21 16 -0.06 0.03 -0.08 -0.16 0.03 -0.23 0.00 0.00 -0.02 22 6 0.03 -0.01 -0.01 0.06 -0.03 0.00 0.01 -0.01 0.00 23 6 -0.02 0.00 -0.01 -0.01 -0.06 -0.03 0.01 0.00 0.00 24 1 -0.17 -0.14 -0.07 0.20 0.17 0.09 -0.13 -0.13 -0.03 25 1 -0.15 -0.06 0.16 0.19 0.05 -0.22 -0.14 -0.05 0.12 26 1 0.08 -0.03 0.00 -0.14 0.05 0.04 0.03 -0.02 0.06 27 1 -0.01 0.06 -0.08 0.00 -0.10 0.07 -0.05 0.05 -0.01 28 1 0.02 0.02 0.06 -0.06 -0.06 -0.07 0.01 0.04 0.03 29 1 0.06 -0.03 -0.01 0.02 0.03 0.00 -0.09 -0.05 0.08 30 1 0.05 -0.09 -0.10 -0.10 0.10 0.08 0.13 -0.17 -0.17 31 1 -0.01 0.13 0.08 0.01 -0.06 -0.09 0.05 -0.11 -0.09 32 1 -0.10 0.12 -0.18 0.06 -0.09 0.15 0.17 0.05 -0.19 33 1 -0.12 -0.16 -0.07 0.08 0.13 0.07 0.16 0.15 0.05 34 1 0.03 0.10 0.00 -0.07 -0.13 0.00 0.21 0.14 0.01 35 1 -0.19 0.13 -0.13 0.13 -0.12 0.17 0.23 0.02 -0.16 36 1 0.09 0.05 -0.03 -0.03 -0.04 -0.01 -0.15 0.10 -0.10 37 1 0.08 0.03 -0.02 -0.03 -0.08 0.00 -0.01 -0.05 -0.09 38 1 0.03 0.04 0.00 -0.03 -0.03 0.05 -0.02 0.02 0.03 39 1 0.01 -0.02 0.03 -0.08 0.02 -0.10 0.01 -0.07 0.12 40 1 0.01 0.01 0.04 0.01 -0.08 -0.09 0.01 0.06 0.12 41 1 0.12 0.15 0.29 0.05 -0.08 -0.13 -0.03 -0.13 -0.09 42 1 -0.22 0.08 0.19 0.23 0.05 -0.12 0.13 -0.05 -0.08 43 1 -0.09 -0.32 0.15 0.17 0.05 -0.08 0.06 0.02 -0.04 44 1 -0.04 -0.18 -0.25 -0.02 0.10 0.08 0.08 -0.02 0.02 45 1 0.08 0.08 0.06 0.02 -0.15 -0.01 0.01 -0.06 -0.16 46 1 0.13 -0.01 0.02 0.00 -0.15 0.00 -0.06 0.12 -0.10 47 1 0.04 -0.10 0.00 -0.06 0.04 0.01 -0.12 -0.18 -0.17 48 1 -0.05 0.02 0.02 -0.01 -0.02 0.01 -0.17 -0.21 0.15 49 1 -0.10 -0.08 0.03 0.04 0.00 -0.04 -0.06 -0.04 0.09 50 1 0.04 0.00 -0.03 -0.07 0.05 -0.09 -0.02 0.00 0.00 51 1 0.02 0.02 0.00 0.09 -0.07 0.01 0.02 -0.03 -0.01 52 1 -0.03 0.03 0.05 0.00 0.07 0.12 0.01 0.01 0.01 53 1 -0.03 0.00 -0.04 0.00 -0.09 -0.07 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 424.1054 447.7676 463.5860 Red. masses -- 2.4196 2.7671 3.5653 Frc consts -- 0.2564 0.3269 0.4515 IR Inten -- 0.2714 3.2210 1.5057 Dip. str. -- 2.5529 28.6975 12.9575 Rot. str. -- -1.2528 5.4029 -8.6040 E-M angle -- 113.5845 71.0993 166.4806 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.01 0.01 -0.08 -0.01 -0.01 0.04 2 6 0.01 0.04 -0.01 -0.08 0.05 0.03 0.01 -0.01 0.02 3 6 -0.06 -0.03 0.13 -0.11 -0.07 -0.08 0.03 0.05 -0.01 4 6 -0.01 -0.06 0.05 0.01 0.14 0.00 -0.05 -0.04 0.01 5 6 0.01 0.07 -0.02 0.03 -0.09 0.10 -0.05 0.03 -0.02 6 6 -0.02 -0.09 0.07 -0.04 0.03 -0.03 -0.03 -0.01 -0.03 7 6 -0.03 -0.08 -0.09 -0.01 -0.01 -0.03 -0.02 -0.05 0.01 8 6 0.07 0.10 -0.06 0.05 0.02 0.02 0.04 -0.01 -0.01 9 6 0.01 0.05 -0.02 0.05 -0.02 0.03 -0.03 -0.05 0.03 10 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.06 -0.05 0.04 11 6 -0.02 -0.06 -0.01 -0.08 -0.12 0.04 0.02 0.08 -0.03 12 6 -0.01 -0.06 -0.03 -0.02 -0.04 0.02 0.01 0.03 0.06 13 6 -0.02 -0.04 -0.01 0.01 0.03 -0.02 0.06 -0.06 0.04 14 6 0.02 0.00 -0.01 0.03 0.04 -0.02 0.10 0.06 0.02 15 6 0.00 0.02 0.02 0.00 0.09 0.04 0.05 0.13 -0.01 16 6 -0.03 -0.01 0.03 0.00 0.01 -0.06 0.01 0.05 -0.05 17 6 -0.01 -0.05 0.05 0.06 0.04 0.01 0.01 -0.04 0.00 18 6 0.04 0.04 -0.01 0.01 0.00 -0.02 -0.02 -0.02 -0.05 19 8 0.01 -0.02 -0.04 0.06 0.02 0.03 -0.05 0.03 0.03 20 16 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 0.02 -0.10 0.02 21 16 0.00 0.00 0.00 0.01 -0.01 0.04 -0.03 0.05 0.09 22 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.02 -0.07 -0.17 23 6 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.08 0.09 -0.14 24 1 0.06 0.28 0.14 0.13 0.13 0.05 -0.05 -0.10 -0.03 25 1 0.11 0.12 -0.14 0.14 -0.03 -0.27 -0.06 0.00 0.13 26 1 0.00 0.04 -0.12 -0.26 0.10 0.20 0.11 -0.03 -0.04 27 1 0.01 0.05 0.02 -0.07 -0.17 0.01 0.01 0.10 0.05 28 1 -0.08 -0.03 0.19 -0.11 -0.06 -0.09 0.05 0.04 -0.04 29 1 0.02 0.10 -0.03 0.05 -0.22 0.19 -0.04 0.07 -0.04 30 1 -0.10 -0.22 -0.16 -0.08 0.00 -0.04 0.05 -0.03 0.03 31 1 0.00 -0.04 -0.11 0.01 -0.03 -0.12 -0.05 -0.11 0.03 32 1 0.03 0.03 -0.19 0.06 -0.01 -0.01 0.00 -0.06 0.03 33 1 0.08 0.09 -0.08 0.05 0.10 0.15 0.06 0.07 0.02 34 1 0.13 0.34 0.07 0.12 -0.03 -0.01 0.03 -0.02 -0.01 35 1 0.12 0.10 -0.34 0.12 -0.03 0.03 0.11 -0.06 -0.02 36 1 -0.02 0.04 -0.02 0.06 -0.02 0.03 -0.04 -0.07 0.05 37 1 -0.01 0.02 -0.02 0.11 0.02 0.02 -0.10 -0.06 0.06 38 1 0.01 0.02 -0.02 0.01 0.03 -0.03 0.02 -0.07 0.06 39 1 0.04 0.11 -0.14 -0.06 -0.22 0.13 -0.06 0.16 -0.14 40 1 -0.03 -0.25 -0.11 -0.07 0.03 0.11 0.11 -0.04 -0.10 41 1 0.01 0.05 0.03 0.10 0.17 0.17 0.10 0.18 0.05 42 1 -0.03 0.01 0.04 -0.17 0.12 0.08 -0.04 0.16 0.00 43 1 -0.04 -0.03 0.04 -0.04 -0.09 0.02 0.03 0.01 -0.03 44 1 -0.07 0.00 0.02 -0.02 -0.02 -0.17 -0.07 0.10 -0.07 45 1 0.00 0.02 0.11 0.07 0.15 0.12 -0.05 -0.07 0.04 46 1 0.02 -0.12 0.09 0.16 -0.07 0.06 0.01 -0.02 -0.02 47 1 0.02 0.12 0.07 -0.03 -0.02 -0.10 -0.05 0.00 -0.08 48 1 0.11 0.03 -0.06 -0.02 -0.08 0.04 -0.11 0.06 -0.01 49 1 0.09 0.06 -0.03 0.05 0.04 0.01 -0.01 -0.07 -0.17 50 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.14 -0.15 -0.01 51 1 -0.01 0.01 -0.01 -0.01 0.00 -0.03 0.04 -0.21 -0.32 52 1 -0.01 0.00 0.00 -0.03 -0.03 -0.01 -0.21 -0.09 0.00 53 1 -0.01 0.01 -0.01 -0.03 0.03 -0.03 -0.23 0.23 -0.25 31 32 33 A A A Frequencies -- 470.9899 491.7294 511.2369 Red. masses -- 2.8943 3.1863 2.8438 Frc consts -- 0.3783 0.4539 0.4379 IR Inten -- 0.4982 2.4868 6.5283 Dip. str. -- 4.2199 20.1757 50.9432 Rot. str. -- 0.5387 -16.9476 23.7620 E-M angle -- 86.2777 153.7774 57.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.01 0.03 -0.01 0.00 0.03 -0.03 2 6 -0.01 0.00 -0.03 -0.04 0.04 0.04 -0.01 0.00 -0.03 3 6 0.00 -0.02 0.00 0.03 0.06 -0.06 -0.01 -0.04 0.04 4 6 0.04 0.01 0.00 -0.01 0.04 0.04 0.09 0.06 -0.02 5 6 0.01 -0.06 0.06 -0.01 -0.06 0.11 0.02 0.08 0.05 6 6 0.04 0.00 0.01 -0.05 -0.05 -0.07 0.06 -0.05 0.01 7 6 0.01 0.04 0.02 -0.09 -0.08 0.03 -0.02 0.03 0.02 8 6 -0.03 -0.01 0.00 0.06 -0.08 -0.07 0.00 -0.05 -0.05 9 6 0.00 0.06 -0.02 0.03 0.05 0.00 -0.02 0.01 0.01 10 6 -0.05 0.08 0.02 0.07 0.08 0.10 0.03 0.00 0.16 11 6 0.01 -0.05 0.01 0.08 0.06 -0.04 -0.01 -0.05 -0.03 12 6 0.00 -0.04 -0.08 0.04 -0.02 -0.01 0.01 -0.03 0.06 13 6 -0.07 0.04 -0.02 0.04 -0.01 0.06 0.11 0.01 0.03 14 6 -0.02 -0.01 0.08 0.06 0.05 0.01 -0.08 -0.04 0.08 15 6 0.02 -0.10 -0.01 0.09 0.04 0.00 -0.15 -0.06 -0.01 16 6 -0.01 -0.05 0.10 -0.03 -0.03 0.07 0.02 0.07 -0.08 17 6 -0.05 0.02 0.01 -0.04 -0.01 0.02 0.06 0.06 -0.03 18 6 0.02 0.06 0.08 0.00 0.06 0.03 0.03 -0.06 -0.03 19 8 0.01 -0.05 -0.08 -0.09 -0.02 -0.09 -0.09 0.01 -0.02 20 16 0.05 -0.03 0.03 -0.03 -0.02 -0.06 0.02 0.00 -0.01 21 16 -0.01 0.05 0.03 -0.02 -0.01 -0.04 -0.01 0.00 0.00 22 6 0.02 -0.06 -0.13 0.00 0.01 0.06 0.02 -0.02 -0.01 23 6 -0.05 0.07 -0.11 0.03 -0.03 0.06 0.00 0.01 -0.01 24 1 0.03 0.05 -0.01 -0.01 -0.07 -0.05 0.01 0.10 0.02 25 1 0.02 0.02 -0.08 -0.06 0.03 0.06 0.03 0.03 -0.09 26 1 -0.11 0.02 0.02 -0.15 0.06 0.10 -0.18 0.05 0.07 27 1 -0.01 -0.10 -0.06 -0.04 -0.08 0.02 -0.01 -0.18 -0.11 28 1 -0.01 -0.01 0.03 0.05 0.10 -0.08 -0.04 -0.02 0.10 29 1 -0.02 -0.12 0.08 0.00 -0.17 0.18 -0.03 0.02 0.06 30 1 -0.02 0.06 0.02 -0.03 0.02 0.09 -0.10 0.05 0.02 31 1 0.03 0.09 0.01 -0.11 -0.09 0.07 0.04 0.17 0.01 32 1 -0.03 0.03 0.02 -0.16 -0.16 0.09 -0.14 0.00 0.01 33 1 -0.06 -0.09 -0.03 0.08 0.03 0.02 0.00 -0.10 -0.13 34 1 -0.03 -0.02 -0.01 0.10 -0.08 -0.08 -0.05 -0.02 -0.03 35 1 -0.10 0.04 0.02 0.16 -0.14 -0.11 -0.04 -0.02 -0.04 36 1 -0.02 0.15 -0.12 -0.04 0.18 -0.16 -0.15 0.15 -0.19 37 1 0.11 -0.02 -0.09 0.13 -0.14 -0.10 0.06 -0.24 -0.10 38 1 -0.06 0.11 0.02 0.09 0.06 0.10 0.04 -0.02 0.16 39 1 0.10 -0.12 0.11 0.06 0.11 -0.09 -0.10 0.11 -0.22 40 1 -0.07 0.06 0.07 0.14 0.00 -0.08 0.11 -0.26 -0.15 41 1 -0.11 -0.21 -0.19 0.02 0.03 -0.11 -0.10 -0.09 0.08 42 1 0.26 -0.12 -0.09 0.20 0.03 -0.02 -0.19 -0.01 -0.02 43 1 -0.04 -0.03 0.10 -0.07 -0.15 0.15 0.03 0.21 -0.17 44 1 0.02 -0.07 0.09 -0.12 -0.03 -0.09 0.17 0.04 0.09 45 1 0.00 -0.02 -0.11 -0.07 -0.14 -0.10 -0.01 0.05 0.05 46 1 -0.13 0.09 -0.01 -0.14 0.14 -0.04 0.11 0.05 -0.04 47 1 0.03 0.09 0.14 -0.06 0.11 0.03 0.03 -0.14 -0.14 48 1 0.15 -0.04 0.02 -0.01 0.04 0.04 -0.08 -0.04 0.05 49 1 0.06 0.13 0.20 0.07 0.08 -0.03 -0.01 -0.10 -0.05 50 1 -0.16 -0.11 -0.01 0.12 0.03 0.01 -0.02 -0.03 0.01 51 1 0.05 -0.20 -0.26 -0.02 0.10 0.13 0.03 -0.05 -0.03 52 1 -0.15 -0.05 0.00 0.09 0.07 0.02 -0.01 0.00 0.02 53 1 -0.16 0.18 -0.19 0.09 -0.09 0.10 -0.02 0.02 -0.02 34 35 36 A A A Frequencies -- 520.6209 530.9640 563.2555 Red. masses -- 3.7868 2.7494 3.1170 Frc consts -- 0.6047 0.4567 0.5826 IR Inten -- 2.4137 6.2316 6.0952 Dip. str. -- 18.4953 46.8213 43.1706 Rot. str. -- -4.7965 0.7746 9.9327 E-M angle -- 100.7294 88.3707 65.4231 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.06 0.04 -0.02 -0.01 0.02 0.00 0.04 2 6 0.03 -0.04 -0.08 0.00 0.02 0.02 0.01 0.02 0.05 3 6 0.02 -0.05 0.01 -0.03 -0.03 -0.03 -0.01 0.04 -0.03 4 6 -0.06 -0.10 -0.02 -0.06 0.01 -0.01 -0.03 0.00 0.00 5 6 -0.10 -0.06 -0.02 0.05 -0.03 -0.10 0.10 -0.01 -0.12 6 6 0.02 0.09 0.07 -0.09 0.04 0.02 -0.09 0.01 0.00 7 6 0.13 0.09 -0.01 -0.02 -0.06 -0.03 -0.07 -0.09 -0.02 8 6 -0.08 0.10 0.15 -0.02 0.08 0.09 0.00 0.04 0.03 9 6 -0.10 0.04 -0.01 0.07 -0.09 0.02 0.11 -0.02 0.00 10 6 -0.01 0.07 0.11 0.08 -0.04 0.03 -0.04 0.06 0.12 11 6 0.02 -0.11 -0.03 0.01 -0.04 -0.01 0.02 0.05 -0.01 12 6 -0.01 -0.09 0.03 0.04 0.01 0.02 0.01 -0.01 -0.08 13 6 0.01 0.01 0.05 0.10 0.05 0.01 -0.07 0.03 0.04 14 6 0.03 0.09 0.04 0.01 -0.06 0.04 -0.08 0.04 0.07 15 6 0.08 0.10 -0.01 -0.03 -0.09 0.00 -0.07 -0.01 0.00 16 6 0.03 0.03 -0.04 -0.05 -0.02 0.09 0.08 0.03 -0.12 17 6 0.03 -0.01 0.00 -0.02 0.17 0.00 0.05 -0.05 -0.04 18 6 -0.01 0.03 0.06 0.02 -0.01 -0.05 -0.09 0.03 0.14 19 8 -0.09 -0.01 -0.07 -0.05 -0.01 -0.02 0.00 -0.05 -0.07 20 16 -0.02 -0.04 -0.06 0.01 0.01 0.01 0.01 -0.01 -0.02 21 16 0.00 -0.02 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.00 22 6 0.01 -0.01 0.03 0.00 0.01 -0.01 0.02 -0.02 -0.01 23 6 0.02 -0.03 0.02 -0.01 0.03 0.00 0.00 -0.02 -0.01 24 1 0.09 0.10 0.02 0.08 0.04 0.04 0.02 -0.05 0.01 25 1 0.10 0.00 -0.18 0.10 -0.04 -0.09 0.02 -0.02 0.07 26 1 0.17 -0.08 -0.20 0.10 0.00 -0.02 0.08 0.00 0.00 27 1 0.04 0.11 0.00 0.02 0.12 0.10 0.02 0.09 0.10 28 1 0.02 -0.06 0.00 0.00 -0.02 -0.10 0.02 0.03 -0.11 29 1 -0.17 -0.06 -0.05 0.12 0.02 -0.10 0.18 0.05 -0.11 30 1 0.12 0.00 -0.05 -0.01 -0.12 -0.05 -0.02 -0.10 -0.02 31 1 0.11 -0.02 -0.07 -0.05 -0.17 -0.07 -0.10 -0.17 -0.02 32 1 0.29 0.17 -0.03 0.13 0.01 -0.04 0.01 -0.06 -0.01 33 1 -0.09 0.03 0.09 0.00 0.17 0.17 0.02 0.14 0.11 34 1 -0.13 0.02 0.11 0.01 0.06 0.08 0.04 0.05 0.04 35 1 -0.15 0.14 0.25 0.07 0.02 0.06 0.10 -0.02 -0.02 36 1 -0.09 0.14 -0.11 0.20 -0.14 0.13 0.26 0.03 0.01 37 1 -0.09 -0.10 -0.06 -0.08 0.02 0.12 0.00 -0.01 0.06 38 1 -0.01 0.02 0.14 0.07 -0.07 0.05 -0.05 0.07 0.12 39 1 -0.03 -0.03 -0.13 -0.05 0.02 -0.09 0.11 -0.02 0.10 40 1 0.11 -0.21 -0.10 0.07 -0.10 -0.06 -0.05 0.16 0.06 41 1 0.08 0.06 0.00 -0.13 -0.11 -0.15 0.02 -0.07 0.16 42 1 0.09 0.14 -0.03 0.14 -0.12 -0.03 -0.19 0.06 -0.01 43 1 0.03 -0.06 0.01 -0.21 -0.10 0.19 0.20 0.19 -0.26 44 1 -0.05 0.05 -0.12 0.06 -0.15 -0.10 0.13 0.09 0.15 45 1 0.01 -0.01 0.02 -0.06 -0.04 -0.19 0.06 0.08 0.08 46 1 0.05 -0.01 -0.01 -0.16 0.37 -0.09 0.18 -0.15 -0.02 47 1 -0.03 0.02 0.03 0.01 -0.05 -0.12 -0.06 -0.01 0.13 48 1 -0.01 -0.02 0.09 -0.07 0.02 0.02 -0.04 -0.06 0.14 49 1 0.01 0.05 0.08 0.01 -0.04 -0.10 -0.10 0.07 0.26 50 1 0.10 0.00 0.00 -0.02 0.00 0.01 0.01 -0.02 -0.01 51 1 0.00 0.06 0.07 0.00 -0.01 -0.02 0.02 -0.03 0.00 52 1 0.05 0.02 0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 53 1 0.05 -0.06 0.04 -0.01 0.03 -0.01 0.00 -0.01 -0.02 37 38 39 A A A Frequencies -- 577.9783 596.9572 643.1234 Red. masses -- 3.0610 3.6266 3.3663 Frc consts -- 0.6025 0.7614 0.8203 IR Inten -- 2.0705 2.8515 2.7196 Dip. str. -- 14.2911 19.0561 16.8702 Rot. str. -- -1.1625 -19.3560 -12.2244 E-M angle -- 95.9080 131.2429 157.1430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 0.07 0.14 2 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.04 0.12 3 6 0.03 0.02 -0.06 -0.07 -0.01 -0.01 -0.06 0.07 0.02 4 6 -0.04 -0.05 0.02 0.01 -0.04 -0.01 -0.08 -0.06 0.02 5 6 0.02 -0.11 0.01 0.01 0.01 -0.02 0.03 -0.05 -0.09 6 6 -0.06 0.04 0.00 0.00 0.00 0.02 0.00 0.06 -0.12 7 6 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.07 0.09 0.01 8 6 -0.03 0.05 0.06 -0.01 0.03 0.01 0.04 -0.11 -0.13 9 6 0.06 0.20 -0.06 0.01 0.01 0.03 0.03 -0.01 -0.03 10 6 0.04 0.12 -0.02 0.01 0.04 0.17 -0.07 0.05 0.00 11 6 0.03 0.03 -0.01 -0.16 0.13 -0.01 0.00 -0.10 0.03 12 6 -0.01 -0.03 0.09 -0.03 0.08 -0.09 -0.04 -0.13 0.09 13 6 0.04 -0.06 -0.02 0.04 -0.05 -0.05 -0.03 0.01 -0.06 14 6 -0.04 -0.05 -0.03 0.01 0.07 0.18 -0.05 0.06 0.09 15 6 -0.11 -0.08 0.02 0.01 0.04 0.01 0.00 0.01 0.02 16 6 -0.04 -0.02 0.02 -0.04 0.01 0.03 0.00 0.00 0.02 17 6 -0.03 -0.12 0.03 -0.02 -0.03 0.01 0.01 0.04 -0.01 18 6 0.08 -0.02 -0.10 0.12 -0.08 -0.13 0.05 -0.04 -0.05 19 8 -0.03 0.06 0.04 0.13 -0.01 0.07 -0.01 0.05 0.01 20 16 0.01 0.02 0.02 -0.01 -0.03 -0.06 0.00 -0.01 -0.02 21 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.01 0.00 0.00 22 6 0.00 0.00 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.00 23 6 0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.01 24 1 0.01 -0.10 -0.06 -0.01 -0.02 0.02 0.02 0.04 0.14 25 1 -0.02 -0.02 0.01 0.01 -0.05 0.00 0.02 0.06 0.13 26 1 0.06 -0.03 -0.04 0.08 -0.05 -0.04 0.08 0.01 -0.03 27 1 -0.01 0.06 0.03 0.02 0.02 -0.02 0.00 0.15 0.19 28 1 0.06 0.04 -0.12 -0.12 -0.13 -0.01 -0.04 0.07 -0.02 29 1 0.00 -0.24 0.08 -0.02 0.04 -0.04 0.11 0.08 -0.13 30 1 0.06 -0.04 0.00 -0.02 -0.03 -0.03 0.20 0.22 0.09 31 1 -0.06 -0.16 -0.01 0.01 0.00 -0.02 0.02 0.01 0.07 32 1 0.09 -0.01 0.01 0.02 0.02 -0.03 0.03 0.00 0.10 33 1 -0.03 0.09 0.14 -0.02 -0.01 -0.01 0.02 -0.10 -0.05 34 1 0.02 0.01 0.04 0.00 0.06 0.03 0.08 -0.25 -0.21 35 1 0.02 0.02 0.07 -0.03 0.05 -0.01 0.03 -0.12 -0.02 36 1 0.12 0.27 -0.12 -0.01 0.16 -0.13 0.22 -0.05 0.09 37 1 0.13 0.15 -0.11 0.02 -0.18 -0.04 -0.06 0.16 0.07 38 1 0.13 0.18 -0.09 -0.10 0.09 0.19 -0.15 0.06 0.02 39 1 -0.06 0.05 -0.07 -0.07 -0.07 0.21 0.01 0.07 -0.12 40 1 0.16 -0.01 -0.04 -0.35 0.35 0.13 0.19 -0.24 -0.06 41 1 -0.03 0.02 0.10 -0.12 -0.10 -0.15 -0.09 -0.12 -0.07 42 1 -0.23 -0.09 0.07 0.23 0.10 -0.11 0.16 0.03 -0.05 43 1 0.06 0.17 -0.12 -0.04 -0.03 0.05 -0.04 -0.06 0.07 44 1 0.01 0.05 0.28 -0.07 0.01 -0.02 0.02 -0.04 -0.07 45 1 -0.02 0.00 0.15 -0.04 -0.03 0.02 0.05 0.13 0.04 46 1 0.04 -0.24 0.09 -0.05 -0.03 0.03 0.03 -0.07 0.06 47 1 0.04 0.02 -0.10 0.12 -0.08 -0.13 0.08 -0.06 -0.04 48 1 0.06 0.00 -0.10 0.13 -0.10 -0.13 0.10 -0.09 -0.08 49 1 0.13 -0.02 -0.18 0.13 -0.07 -0.10 0.03 -0.01 0.04 50 1 -0.04 0.00 0.00 0.09 -0.02 -0.01 0.03 -0.01 -0.03 51 1 0.01 -0.03 -0.04 0.01 0.03 0.05 0.02 0.00 0.02 52 1 -0.02 -0.02 0.00 0.04 0.04 0.03 0.01 0.00 0.01 53 1 -0.02 0.03 -0.02 0.04 -0.06 0.02 0.01 -0.04 0.00 40 41 42 A A A Frequencies -- 650.2654 678.9571 682.8566 Red. masses -- 3.2090 5.2104 4.1744 Frc consts -- 0.7995 1.4152 1.1468 IR Inten -- 10.3287 0.4975 5.3252 Dip. str. -- 63.3666 2.9230 31.1112 Rot. str. -- 24.0828 4.0359 16.1333 E-M angle -- 54.7132 42.6139 48.1947 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.03 0.00 -0.15 0.04 0.00 0.18 2 6 0.06 -0.02 -0.03 -0.08 0.05 -0.02 0.10 -0.06 0.03 3 6 0.08 0.00 0.07 0.08 -0.03 -0.07 -0.12 0.03 0.08 4 6 0.08 0.18 -0.16 -0.03 -0.06 0.14 0.03 0.06 -0.16 5 6 0.00 -0.03 -0.05 0.05 0.09 0.05 -0.07 -0.11 -0.06 6 6 -0.03 -0.03 0.05 0.02 -0.03 0.03 -0.02 0.03 -0.04 7 6 -0.08 -0.09 -0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 8 6 -0.03 0.06 0.06 0.00 0.00 0.01 0.00 -0.01 -0.02 9 6 -0.04 -0.02 -0.02 0.05 -0.04 0.02 -0.06 0.04 -0.02 10 6 -0.13 0.01 -0.04 -0.04 -0.02 -0.03 0.07 0.02 0.02 11 6 0.10 -0.01 0.04 0.06 -0.03 -0.01 -0.09 0.04 0.01 12 6 0.00 0.01 0.06 -0.01 0.05 0.02 0.02 -0.05 -0.04 13 6 -0.05 0.00 -0.06 -0.03 0.00 -0.03 0.05 -0.01 0.06 14 6 -0.06 0.09 0.08 -0.03 0.03 0.02 0.03 -0.06 -0.11 15 6 0.04 0.05 0.01 0.00 0.01 0.01 0.00 -0.02 -0.02 16 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 17 6 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 18 6 0.04 -0.02 -0.06 0.01 -0.02 -0.02 -0.02 0.03 0.03 19 8 -0.04 0.04 0.03 -0.03 0.01 0.03 0.05 -0.02 -0.05 20 16 -0.01 -0.01 -0.02 -0.13 0.09 -0.02 -0.09 0.08 0.01 21 16 0.01 0.01 0.00 -0.01 0.09 0.04 -0.01 0.00 0.01 22 6 0.02 -0.03 -0.01 0.26 -0.22 -0.06 0.20 -0.13 -0.02 23 6 0.01 -0.05 -0.01 0.08 -0.22 0.00 0.04 0.01 0.04 24 1 -0.06 -0.08 -0.05 0.04 -0.02 -0.11 -0.04 0.04 0.15 25 1 -0.03 -0.03 0.16 -0.05 0.04 -0.17 0.08 -0.05 0.18 26 1 -0.19 0.05 0.26 0.07 0.01 -0.15 -0.07 -0.02 0.16 27 1 0.06 -0.29 -0.09 -0.09 0.19 0.01 0.10 -0.21 0.00 28 1 0.13 0.06 0.00 0.08 0.06 0.01 -0.12 -0.09 -0.01 29 1 -0.04 -0.20 0.02 0.13 0.21 0.02 -0.16 -0.26 -0.02 30 1 -0.13 -0.14 -0.04 -0.03 -0.04 0.00 0.05 0.05 0.00 31 1 -0.05 -0.04 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 32 1 -0.08 -0.05 -0.05 -0.01 0.00 -0.01 0.02 0.01 0.01 33 1 -0.01 0.08 0.02 0.00 0.01 0.03 0.00 -0.02 -0.04 34 1 -0.05 0.15 0.11 0.01 0.00 0.02 -0.01 -0.01 -0.03 35 1 0.01 0.05 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 36 1 0.06 -0.08 0.09 -0.02 -0.07 0.02 0.00 0.08 -0.04 37 1 -0.08 0.14 0.05 0.09 0.00 0.01 -0.11 -0.02 -0.02 38 1 -0.23 0.00 -0.01 -0.08 0.00 -0.02 0.18 -0.02 0.00 39 1 0.04 0.15 -0.13 -0.02 -0.09 0.01 0.03 0.09 0.02 40 1 0.18 -0.21 -0.07 0.06 0.02 0.01 -0.13 0.02 0.00 41 1 -0.08 -0.11 -0.11 -0.04 -0.06 -0.03 0.09 0.11 0.07 42 1 0.23 0.07 -0.07 0.07 0.01 -0.02 -0.16 -0.07 0.07 43 1 0.00 -0.08 0.07 0.00 -0.03 0.03 -0.03 0.01 0.00 44 1 -0.07 0.02 -0.06 -0.01 -0.01 -0.02 0.01 -0.02 -0.01 45 1 0.02 0.02 0.02 0.02 0.01 -0.01 -0.03 -0.07 -0.03 46 1 -0.02 -0.09 0.04 -0.01 -0.02 0.01 -0.01 0.09 -0.03 47 1 0.07 -0.04 -0.03 0.03 -0.02 0.00 -0.06 0.05 0.00 48 1 0.11 -0.08 -0.09 0.04 -0.03 -0.04 -0.08 0.07 0.07 49 1 0.04 0.01 0.03 -0.01 -0.02 0.02 0.01 0.02 -0.06 50 1 0.04 -0.01 -0.04 0.28 -0.15 -0.19 0.12 -0.17 0.06 51 1 0.02 0.00 0.03 0.21 -0.08 0.01 0.16 -0.13 -0.11 52 1 0.02 -0.02 0.01 -0.08 -0.32 0.33 -0.12 -0.14 0.30 53 1 0.01 -0.05 0.00 -0.11 -0.04 -0.13 -0.13 0.16 -0.12 43 44 45 A A A Frequencies -- 689.5957 728.5241 751.2242 Red. masses -- 3.8188 3.1481 3.2370 Frc consts -- 1.0700 0.9844 1.0763 IR Inten -- 5.6853 2.4172 12.8847 Dip. str. -- 32.8902 13.2363 68.4243 Rot. str. -- -2.1303 -10.1761 27.0401 E-M angle -- 93.6158 109.7764 69.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.00 -0.05 -0.04 0.01 0.02 0.02 2 6 0.03 -0.02 0.01 -0.11 0.13 0.09 0.01 -0.01 -0.03 3 6 -0.04 0.01 0.02 0.05 -0.10 0.06 0.05 0.01 0.03 4 6 0.01 0.02 -0.05 -0.10 0.08 -0.03 0.00 0.01 -0.02 5 6 -0.03 -0.04 -0.01 -0.02 -0.07 -0.12 -0.03 0.01 0.02 6 6 0.00 0.01 -0.01 0.04 -0.05 0.06 -0.02 0.02 -0.03 7 6 0.01 0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 8 6 0.00 0.00 -0.01 0.03 -0.06 -0.06 -0.01 0.01 0.00 9 6 -0.02 0.03 -0.01 -0.03 0.03 -0.06 -0.01 -0.04 0.02 10 6 0.04 0.00 0.00 0.01 0.01 0.01 0.11 -0.02 -0.01 11 6 -0.03 0.01 0.00 0.03 -0.02 0.01 0.03 -0.06 0.02 12 6 0.01 -0.01 -0.02 0.07 0.18 -0.06 -0.04 0.02 0.00 13 6 0.03 0.00 0.03 0.06 0.02 0.04 -0.08 0.07 -0.10 14 6 0.05 -0.04 -0.02 0.03 0.01 0.05 0.27 -0.12 0.17 15 6 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.05 0.01 16 6 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.06 -0.03 -0.02 17 6 0.00 0.00 0.01 -0.02 -0.11 0.02 -0.08 0.03 -0.06 18 6 -0.01 0.02 0.02 0.00 0.02 0.01 -0.03 0.03 0.01 19 8 0.01 -0.01 -0.02 -0.03 -0.04 0.01 0.00 0.01 0.03 20 16 0.05 -0.02 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 21 16 -0.02 0.16 0.06 0.00 0.00 -0.01 -0.03 0.01 -0.03 22 6 -0.14 0.03 -0.05 0.01 0.00 0.00 0.00 -0.01 0.00 23 6 0.01 -0.33 -0.08 0.00 0.01 0.00 -0.01 0.02 0.01 24 1 -0.01 0.02 0.05 0.12 0.04 0.09 -0.05 -0.01 -0.04 25 1 0.03 -0.02 0.04 0.08 -0.05 -0.20 -0.05 0.04 0.10 26 1 -0.02 -0.01 0.05 0.03 0.10 0.21 -0.05 0.00 -0.02 27 1 0.03 -0.06 0.00 -0.09 0.20 0.18 0.01 -0.07 -0.04 28 1 -0.05 -0.04 0.00 0.03 -0.03 0.17 0.08 0.04 -0.02 29 1 -0.06 -0.09 0.00 0.03 -0.27 0.02 -0.05 -0.02 0.02 30 1 0.02 0.02 0.00 -0.03 0.03 -0.01 0.05 0.02 0.01 31 1 0.00 0.00 0.00 0.13 0.18 -0.01 -0.04 -0.06 0.02 32 1 0.01 0.01 0.00 0.02 0.08 -0.02 0.01 -0.02 0.02 33 1 0.00 -0.01 -0.01 0.03 -0.11 -0.14 -0.01 0.03 0.06 34 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.04 -0.02 35 1 0.00 0.00 -0.01 0.00 -0.04 -0.09 0.01 -0.01 0.03 36 1 0.00 0.03 -0.01 0.21 -0.07 0.14 -0.07 -0.04 0.00 37 1 -0.03 0.00 -0.01 -0.25 0.23 0.10 -0.01 -0.09 0.01 38 1 0.07 -0.01 -0.01 -0.03 -0.04 0.05 -0.04 0.04 0.02 39 1 0.00 0.02 0.01 -0.05 -0.05 0.00 0.01 0.00 -0.04 40 1 -0.05 0.01 0.00 -0.15 -0.09 0.00 0.03 -0.14 -0.02 41 1 0.04 0.05 0.05 -0.01 0.03 0.00 0.06 0.14 0.01 42 1 -0.11 -0.02 0.02 -0.04 0.06 -0.03 -0.09 0.08 -0.04 43 1 0.00 0.04 -0.03 0.08 0.11 -0.12 0.13 0.24 -0.25 44 1 0.03 -0.01 0.06 -0.07 0.08 0.22 0.08 0.03 0.36 45 1 -0.01 -0.04 -0.02 -0.06 -0.17 0.00 0.06 0.37 0.17 46 1 0.00 0.05 -0.02 -0.01 -0.01 -0.06 0.16 -0.29 0.08 47 1 -0.03 0.02 0.00 -0.01 -0.02 -0.06 0.03 -0.02 0.03 48 1 -0.05 0.04 0.04 -0.06 0.03 0.06 0.06 -0.07 -0.03 49 1 0.00 0.00 -0.03 0.00 -0.01 -0.04 -0.07 0.08 0.18 50 1 0.07 0.24 -0.45 0.02 -0.01 0.02 0.15 -0.05 0.02 51 1 -0.14 0.24 0.24 0.00 0.00 0.01 -0.02 0.08 0.05 52 1 0.14 -0.21 -0.32 0.00 0.03 0.02 0.01 0.09 0.05 53 1 0.10 -0.36 0.09 0.01 0.00 0.01 0.02 0.00 0.05 46 47 48 A A A Frequencies -- 784.5729 804.6507 810.6651 Red. masses -- 2.8748 2.7121 1.7849 Frc consts -- 1.0426 1.0346 0.6911 IR Inten -- 8.1672 19.2607 1.5727 Dip. str. -- 41.5287 95.4933 7.7393 Rot. str. -- -1.1767 2.4771 7.6606 E-M angle -- 91.0569 88.2114 66.0812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.05 0.05 0.02 0.03 0.09 0.04 2 6 0.03 -0.08 -0.06 -0.06 0.10 0.01 0.03 0.04 -0.03 3 6 -0.02 -0.06 0.09 0.17 -0.02 0.01 0.06 -0.02 -0.03 4 6 0.03 0.01 0.00 -0.06 0.01 -0.02 0.01 -0.06 0.04 5 6 0.01 0.03 0.05 -0.02 0.00 -0.08 0.01 0.01 0.02 6 6 -0.09 0.10 -0.13 0.01 -0.02 0.02 -0.01 0.02 -0.03 7 6 -0.02 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 8 6 -0.02 0.01 -0.03 0.00 0.00 0.01 -0.01 0.03 0.01 9 6 0.05 -0.04 0.06 0.00 -0.06 0.06 0.00 0.05 -0.05 10 6 -0.02 0.02 0.03 0.04 0.05 0.15 -0.02 -0.04 -0.06 11 6 0.04 -0.10 0.06 -0.05 -0.07 -0.01 -0.07 -0.09 -0.02 12 6 0.05 0.20 -0.06 -0.07 0.01 -0.03 0.01 0.03 -0.03 13 6 0.01 0.05 -0.01 -0.08 0.01 -0.04 0.07 -0.01 0.05 14 6 -0.05 0.04 -0.07 -0.04 -0.02 -0.16 0.00 0.02 0.07 15 6 0.00 0.02 -0.02 0.04 -0.01 -0.02 -0.03 0.01 0.00 16 6 -0.02 -0.03 0.04 0.01 0.00 0.02 0.00 0.01 -0.01 17 6 -0.01 -0.10 0.02 -0.01 0.02 0.00 0.03 -0.03 0.03 18 6 0.02 -0.01 -0.02 0.02 -0.02 -0.06 0.00 0.01 0.03 19 8 -0.03 -0.04 0.02 0.02 0.01 0.03 0.01 -0.01 0.00 20 16 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 21 16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 22 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 23 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 24 1 0.01 0.22 0.17 -0.15 -0.16 -0.22 -0.28 -0.06 -0.24 25 1 0.02 0.07 -0.14 -0.13 0.05 0.37 -0.10 0.00 0.43 26 1 0.11 -0.10 -0.11 -0.23 0.14 -0.01 -0.37 0.13 -0.11 27 1 0.01 0.03 -0.15 -0.02 -0.08 0.12 0.06 -0.32 0.01 28 1 0.06 0.07 -0.01 0.17 -0.06 -0.02 0.07 -0.08 -0.10 29 1 0.01 0.18 -0.03 -0.04 -0.07 -0.05 0.04 -0.02 0.04 30 1 0.18 0.12 0.05 0.01 -0.01 0.00 0.07 0.02 0.00 31 1 -0.13 -0.20 0.03 0.02 0.02 0.01 -0.04 -0.08 0.01 32 1 0.08 -0.03 0.07 -0.02 -0.01 0.00 0.01 -0.03 0.02 33 1 -0.04 0.11 0.24 0.00 -0.02 -0.01 -0.02 0.04 0.09 34 1 0.13 -0.23 -0.16 0.00 0.02 0.02 0.03 -0.05 -0.02 35 1 0.07 -0.07 0.09 0.00 0.01 0.00 0.00 0.01 0.07 36 1 -0.07 0.08 -0.11 0.01 0.13 -0.13 0.03 -0.07 0.09 37 1 0.19 -0.20 -0.05 -0.09 -0.34 0.01 -0.02 0.21 0.01 38 1 0.03 0.07 -0.01 0.16 0.12 0.07 -0.06 -0.09 -0.01 39 1 -0.02 0.02 -0.09 -0.08 -0.12 0.02 -0.12 -0.16 0.02 40 1 -0.09 -0.32 -0.04 -0.15 -0.08 0.00 -0.14 -0.04 0.01 41 1 0.01 0.05 -0.01 0.12 0.11 0.05 -0.06 -0.06 -0.02 42 1 -0.03 -0.01 0.01 -0.11 -0.12 0.10 0.03 0.07 -0.05 43 1 0.05 0.01 -0.02 -0.04 -0.07 0.08 -0.01 0.03 -0.02 44 1 -0.12 0.06 0.13 -0.02 -0.02 -0.10 0.00 0.02 0.02 45 1 0.00 -0.15 -0.06 0.06 0.09 -0.02 -0.05 -0.18 -0.05 46 1 -0.04 0.00 -0.05 -0.04 -0.04 0.05 -0.02 0.12 -0.07 47 1 0.07 -0.09 -0.07 0.08 -0.03 0.00 -0.06 0.01 -0.04 48 1 0.02 -0.04 0.00 0.14 -0.12 -0.12 -0.12 0.09 0.11 49 1 -0.04 -0.01 0.07 0.02 0.04 0.10 0.01 -0.05 -0.11 50 1 -0.05 0.02 0.00 -0.09 0.03 0.00 0.03 -0.01 0.00 51 1 0.01 -0.02 -0.02 0.00 -0.03 -0.04 0.00 0.01 0.02 52 1 0.00 -0.03 -0.01 -0.02 -0.10 -0.03 0.01 0.04 0.01 53 1 -0.01 0.01 -0.02 -0.04 0.04 -0.03 0.02 -0.02 0.01 49 50 51 A A A Frequencies -- 846.3340 876.0956 882.9091 Red. masses -- 2.4952 1.8533 1.9917 Frc consts -- 1.0530 0.8381 0.9148 IR Inten -- 0.2224 4.5254 3.3396 Dip. str. -- 1.0483 20.6070 15.0898 Rot. str. -- 1.5274 -10.8052 5.6250 E-M angle -- 81.2953 100.0853 82.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.03 -0.03 -0.07 -0.03 0.04 0.12 2 6 0.05 0.01 0.04 0.01 -0.01 -0.03 -0.03 0.01 0.01 3 6 -0.12 0.05 -0.11 0.01 -0.01 0.06 0.01 0.00 -0.07 4 6 0.02 -0.06 0.01 -0.04 0.01 0.02 0.05 -0.01 -0.03 5 6 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 6 6 0.05 -0.04 0.04 -0.04 0.00 0.00 0.04 0.01 0.00 7 6 0.01 -0.02 0.01 0.02 0.04 0.00 -0.03 -0.04 0.00 8 6 0.01 0.01 0.04 -0.01 -0.01 -0.02 0.01 0.02 0.02 9 6 -0.04 -0.09 0.01 0.02 -0.02 -0.01 -0.02 0.04 0.00 10 6 -0.01 0.05 0.01 0.09 -0.02 -0.02 -0.01 -0.03 -0.01 11 6 0.03 -0.02 -0.03 -0.05 0.06 0.05 0.05 -0.07 -0.08 12 6 0.04 -0.01 0.03 0.02 -0.04 0.00 -0.02 0.05 0.00 13 6 0.06 0.17 -0.03 0.03 0.01 -0.01 0.00 -0.02 0.01 14 6 0.00 0.05 -0.06 -0.05 0.04 -0.01 0.02 -0.05 0.03 15 6 -0.01 0.02 -0.02 -0.04 0.03 0.07 0.02 0.01 0.02 16 6 -0.07 -0.08 0.08 -0.01 -0.01 0.02 0.00 0.03 -0.03 17 6 -0.01 -0.10 -0.01 -0.03 -0.01 -0.07 -0.01 0.01 0.00 18 6 0.03 0.03 -0.03 -0.02 0.03 0.03 0.00 -0.01 0.00 19 8 -0.02 0.01 -0.01 0.03 -0.01 -0.02 -0.03 0.01 0.03 20 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 21 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 22 6 0.00 0.01 0.01 0.00 0.08 0.04 0.00 0.11 0.05 23 6 0.01 -0.01 0.00 0.07 -0.05 0.01 0.09 -0.06 0.02 24 1 -0.08 -0.03 -0.07 -0.08 -0.06 -0.16 0.12 0.10 0.26 25 1 0.06 -0.11 0.12 -0.03 -0.05 0.06 0.03 0.10 -0.09 26 1 -0.16 0.06 -0.02 -0.04 0.00 0.01 0.08 -0.01 -0.02 27 1 0.07 -0.17 0.07 0.03 -0.08 0.04 -0.07 0.14 -0.10 28 1 -0.13 0.04 -0.10 -0.02 -0.06 0.08 0.05 0.02 -0.12 29 1 -0.01 0.13 -0.08 0.02 -0.12 0.11 -0.06 0.00 -0.05 30 1 -0.12 -0.08 -0.04 0.07 0.04 0.01 -0.05 -0.04 0.00 31 1 0.08 0.12 -0.03 0.00 -0.02 0.01 -0.01 0.00 0.00 32 1 -0.05 0.01 -0.05 0.06 0.03 0.02 -0.06 -0.05 -0.01 33 1 0.02 -0.07 -0.14 -0.01 0.05 0.07 0.01 -0.06 -0.06 34 1 -0.10 0.13 0.10 0.05 -0.03 -0.03 -0.05 0.02 0.02 35 1 -0.07 0.07 -0.01 0.06 -0.06 -0.05 -0.07 0.07 0.07 36 1 -0.03 -0.09 0.02 0.01 -0.06 0.04 -0.04 0.04 -0.01 37 1 -0.05 -0.06 0.03 -0.03 0.02 0.02 0.01 0.01 -0.02 38 1 0.00 -0.04 0.05 0.10 -0.03 -0.02 -0.02 -0.01 -0.01 39 1 0.04 -0.06 0.02 -0.05 0.19 -0.07 0.03 -0.28 0.10 40 1 0.19 0.14 0.03 -0.04 -0.12 -0.04 0.00 0.18 0.06 41 1 -0.01 0.13 -0.08 -0.23 -0.12 -0.18 0.00 -0.03 0.00 42 1 -0.03 0.02 -0.01 0.28 -0.03 -0.01 0.07 0.01 0.00 43 1 0.12 0.09 -0.09 0.18 -0.10 0.01 0.01 -0.02 0.00 44 1 -0.13 0.06 0.36 0.01 -0.01 0.03 -0.01 0.02 -0.07 45 1 0.08 -0.02 -0.02 0.01 0.20 0.13 -0.05 0.02 0.05 46 1 0.09 -0.10 -0.05 0.15 -0.22 0.01 0.00 -0.02 0.00 47 1 0.17 -0.28 -0.26 -0.01 -0.02 -0.03 -0.03 0.04 0.01 48 1 -0.07 -0.06 0.12 -0.07 0.03 0.07 -0.01 0.02 0.01 49 1 -0.17 -0.01 0.19 -0.05 0.01 0.03 0.03 -0.02 -0.07 50 1 -0.06 0.01 0.01 -0.33 0.07 0.14 -0.37 0.07 0.19 51 1 0.01 -0.03 -0.03 0.05 -0.17 -0.20 0.03 -0.17 -0.24 52 1 -0.01 -0.05 0.00 -0.07 -0.30 0.08 -0.10 -0.40 0.12 53 1 -0.02 0.01 -0.02 -0.13 0.11 -0.15 -0.17 0.18 -0.19 52 53 54 A A A Frequencies -- 886.5625 891.3756 922.3836 Red. masses -- 2.1023 1.9281 1.7240 Frc consts -- 0.9736 0.9026 0.8642 IR Inten -- 0.1302 12.1530 9.9134 Dip. str. -- 0.5857 54.3916 42.8763 Rot. str. -- 2.5825 11.8858 -13.5167 E-M angle -- 69.2653 51.1728 143.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.01 0.01 0.05 0.00 0.01 -0.06 2 6 -0.08 -0.03 -0.03 0.01 0.04 0.01 0.00 0.01 0.05 3 6 0.13 0.01 0.01 -0.07 -0.02 -0.05 0.00 0.00 0.02 4 6 0.01 0.06 -0.03 0.01 -0.05 -0.01 0.00 0.03 -0.02 5 6 -0.01 0.00 0.02 0.00 0.00 -0.03 -0.02 -0.10 0.03 6 6 0.04 0.02 0.00 -0.01 -0.02 0.01 0.08 0.04 -0.03 7 6 -0.05 -0.05 -0.01 0.02 0.02 0.00 -0.05 -0.07 -0.01 8 6 0.02 0.01 0.00 0.00 0.00 0.01 0.04 0.04 0.01 9 6 -0.01 -0.02 0.00 0.01 0.03 0.02 -0.02 -0.01 0.00 10 6 0.06 0.00 -0.04 0.06 -0.05 0.00 -0.02 0.06 -0.02 11 6 -0.07 -0.02 -0.06 0.07 -0.03 -0.02 -0.05 -0.01 0.04 12 6 -0.04 -0.08 0.00 0.03 0.09 0.00 0.04 0.01 -0.01 13 6 0.06 0.05 0.01 -0.01 -0.04 -0.01 0.04 -0.01 0.02 14 6 -0.03 0.05 -0.02 -0.06 -0.04 -0.03 -0.02 -0.03 0.00 15 6 -0.06 0.04 0.03 0.00 0.03 0.09 0.06 -0.02 0.04 16 6 -0.02 -0.03 0.05 0.02 0.05 -0.02 -0.01 0.01 -0.04 17 6 0.02 -0.04 -0.04 -0.06 0.00 -0.08 -0.07 0.01 -0.01 18 6 0.01 0.03 0.02 -0.02 0.00 0.02 0.02 -0.02 0.02 19 8 0.02 0.00 -0.01 -0.03 0.00 0.02 0.01 -0.01 -0.02 20 16 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 16 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.01 -0.05 -0.02 0.00 -0.06 -0.03 0.00 0.00 -0.01 23 6 -0.04 0.02 -0.01 -0.05 0.03 -0.01 0.00 0.00 0.00 24 1 0.19 0.00 0.20 -0.04 0.06 0.06 -0.03 -0.05 -0.11 25 1 -0.10 0.25 -0.10 0.10 -0.11 0.04 -0.03 -0.01 0.04 26 1 0.28 -0.11 -0.04 -0.16 0.08 0.00 0.02 0.01 0.02 27 1 -0.13 0.32 -0.14 0.02 -0.12 0.01 0.01 0.04 0.14 28 1 0.12 -0.10 -0.03 -0.03 0.03 -0.10 -0.04 0.01 0.12 29 1 -0.04 -0.07 0.05 -0.08 -0.10 -0.01 0.02 0.63 -0.37 30 1 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 -0.08 -0.06 -0.01 31 1 -0.05 -0.04 0.02 0.03 0.03 -0.02 -0.02 0.00 0.00 32 1 -0.07 -0.07 0.01 0.04 0.04 -0.01 -0.11 -0.08 -0.02 33 1 0.00 -0.05 -0.03 0.01 0.00 -0.03 0.00 -0.11 -0.07 34 1 0.00 -0.03 -0.03 -0.03 0.05 0.04 -0.04 -0.11 -0.07 35 1 -0.05 0.05 0.07 0.00 0.00 -0.03 -0.14 0.14 0.22 36 1 -0.05 -0.05 0.02 -0.05 0.10 -0.07 0.01 0.02 -0.01 37 1 0.00 0.00 0.00 0.02 -0.13 -0.03 0.07 0.03 -0.03 38 1 0.10 -0.04 -0.03 0.15 0.02 -0.07 0.03 0.04 -0.02 39 1 -0.07 -0.16 0.07 0.04 -0.10 0.03 -0.10 0.08 -0.06 40 1 -0.13 0.11 0.02 0.06 0.07 0.03 -0.04 -0.14 -0.03 41 1 -0.20 -0.04 -0.17 -0.21 -0.16 -0.18 0.04 -0.06 0.03 42 1 0.16 0.00 -0.03 0.36 -0.11 0.04 0.09 -0.06 0.05 43 1 0.11 -0.05 0.01 0.17 -0.21 0.07 0.09 -0.03 -0.05 44 1 -0.01 -0.01 0.11 -0.03 0.02 -0.19 -0.05 0.04 -0.03 45 1 0.05 0.05 0.02 -0.07 0.24 0.20 -0.13 0.11 0.17 46 1 0.12 -0.09 -0.03 0.12 -0.26 0.04 0.06 -0.10 0.02 47 1 0.02 -0.11 -0.16 -0.05 0.06 0.05 -0.05 0.04 -0.01 48 1 -0.15 0.05 0.17 0.00 0.02 -0.01 -0.07 0.07 0.05 49 1 -0.08 -0.03 0.00 0.02 0.01 -0.03 0.02 -0.07 -0.11 50 1 0.15 -0.03 -0.09 0.20 -0.03 -0.12 0.01 0.00 -0.02 51 1 -0.01 0.07 0.11 -0.03 0.10 0.13 0.00 0.01 0.00 52 1 0.05 0.19 -0.05 0.05 0.20 -0.07 0.00 0.00 0.00 53 1 0.08 -0.09 0.08 0.09 -0.09 0.11 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 923.2258 934.0212 936.9365 Red. masses -- 2.1554 2.3713 2.2035 Frc consts -- 1.0824 1.2188 1.1397 IR Inten -- 26.2826 1.1000 5.7647 Dip. str. -- 113.5712 4.6984 24.5455 Rot. str. -- -8.0904 -2.6411 20.4606 E-M angle -- 104.5177 105.1849 39.7614 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.06 -0.01 0.11 -0.05 0.01 0.00 2 6 -0.03 0.02 -0.03 -0.08 0.01 -0.12 0.07 -0.02 -0.01 3 6 -0.02 -0.02 -0.03 0.01 -0.05 -0.05 0.02 -0.04 0.04 4 6 -0.03 0.03 -0.05 0.00 0.05 0.01 0.00 0.00 0.04 5 6 -0.06 -0.05 0.03 0.02 0.01 0.03 -0.01 0.03 0.02 6 6 -0.02 -0.03 0.04 -0.08 -0.05 0.05 -0.01 0.02 -0.01 7 6 0.04 0.02 0.02 0.06 0.05 0.03 -0.02 0.01 -0.01 8 6 0.00 -0.03 0.01 -0.04 -0.05 -0.01 0.00 0.00 -0.02 9 6 0.03 -0.04 0.05 0.01 -0.02 0.01 -0.04 -0.07 -0.06 10 6 0.07 0.05 -0.08 -0.07 0.04 -0.01 0.04 0.07 0.02 11 6 0.02 -0.01 0.01 -0.03 0.05 0.03 0.05 0.01 -0.10 12 6 0.02 0.04 0.00 0.06 -0.03 0.02 -0.01 0.00 0.01 13 6 -0.03 -0.07 0.01 0.05 0.04 0.01 -0.01 -0.01 0.07 14 6 0.01 0.15 0.02 -0.03 -0.05 0.01 -0.04 0.12 -0.04 15 6 -0.09 -0.01 -0.02 0.12 -0.05 0.02 0.07 -0.08 0.01 16 6 0.02 -0.08 0.03 -0.03 0.03 -0.06 -0.01 -0.07 -0.03 17 6 0.05 0.05 0.00 -0.09 0.00 0.02 -0.11 0.09 0.00 18 6 -0.03 -0.06 0.02 0.03 0.01 -0.01 0.04 -0.04 -0.03 19 8 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.03 0.01 0.01 20 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 23 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 24 1 -0.02 -0.03 0.01 0.03 -0.06 0.07 -0.08 0.20 0.06 25 1 0.03 -0.02 0.11 -0.01 0.06 0.12 0.02 -0.01 -0.11 26 1 -0.05 0.02 -0.12 0.00 -0.01 -0.24 -0.07 0.01 0.05 27 1 -0.03 0.03 0.00 -0.11 0.11 -0.20 0.07 -0.15 -0.06 28 1 0.04 -0.05 -0.18 0.08 -0.23 -0.35 -0.01 0.00 0.14 29 1 -0.11 0.37 -0.23 0.08 0.14 -0.02 0.10 -0.13 0.16 30 1 -0.09 -0.05 -0.03 -0.07 -0.03 -0.03 0.08 0.03 0.02 31 1 0.10 0.13 -0.03 0.13 0.16 -0.03 -0.07 -0.09 0.01 32 1 0.01 0.07 -0.04 0.05 0.11 -0.04 0.04 -0.01 0.03 33 1 0.04 0.03 -0.06 0.01 0.15 0.08 -0.02 0.01 0.05 34 1 -0.04 0.11 0.09 0.06 0.11 0.08 0.04 -0.06 -0.05 35 1 0.05 -0.05 -0.14 0.18 -0.18 -0.26 0.01 -0.01 0.03 36 1 -0.07 0.03 -0.07 0.00 -0.04 0.02 0.09 -0.20 0.13 37 1 0.17 -0.14 -0.05 0.08 0.06 0.00 -0.20 0.16 0.08 38 1 0.05 0.15 -0.11 -0.06 -0.02 0.01 0.00 -0.07 0.11 39 1 -0.02 0.00 -0.01 -0.10 0.10 -0.05 0.10 -0.22 0.13 40 1 0.03 -0.01 0.00 0.06 -0.01 -0.01 -0.10 0.25 0.05 41 1 -0.10 -0.01 -0.03 0.20 -0.06 0.16 0.17 -0.08 0.17 42 1 -0.08 0.11 -0.09 -0.01 -0.07 0.08 -0.09 -0.04 0.04 43 1 0.04 0.08 -0.07 0.01 0.02 -0.07 0.12 0.07 -0.15 44 1 0.22 -0.13 0.23 -0.14 0.10 -0.06 0.10 -0.05 0.17 45 1 0.12 0.02 -0.11 -0.19 0.05 0.18 -0.11 0.24 0.17 46 1 0.02 0.08 -0.02 0.00 -0.06 0.03 0.08 -0.06 0.03 47 1 -0.15 0.24 0.24 0.05 -0.08 -0.11 -0.06 0.08 0.00 48 1 0.07 0.05 -0.11 -0.06 0.01 0.07 -0.01 0.05 -0.03 49 1 0.15 -0.02 -0.17 -0.04 -0.03 0.01 0.13 -0.06 -0.20 50 1 -0.07 0.01 0.03 0.01 0.00 -0.02 -0.06 0.02 -0.01 51 1 0.05 -0.07 -0.02 -0.01 0.01 0.00 0.06 -0.07 0.01 52 1 0.02 0.05 0.01 0.00 -0.01 0.00 0.03 0.09 -0.03 53 1 0.02 -0.06 -0.02 -0.01 0.02 0.01 0.05 -0.10 0.00 58 59 60 A A A Frequencies -- 951.3532 964.6310 969.2040 Red. masses -- 2.3055 1.9411 1.7005 Frc consts -- 1.2294 1.0642 0.9411 IR Inten -- 4.9821 3.5305 11.5347 Dip. str. -- 20.8920 14.6012 47.4786 Rot. str. -- 20.0602 -6.0539 -7.2199 E-M angle -- 30.2146 106.2711 94.9835 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.09 0.00 -0.02 0.00 0.02 0.00 -0.01 2 6 -0.09 0.14 -0.07 0.02 0.02 -0.05 0.02 -0.02 -0.02 3 6 -0.03 -0.11 0.01 0.02 -0.08 0.07 -0.01 0.02 0.02 4 6 0.03 -0.08 0.03 -0.02 0.04 0.02 -0.05 0.02 -0.02 5 6 0.02 0.04 -0.02 0.01 -0.07 0.03 -0.03 0.02 -0.01 6 6 0.06 0.07 -0.03 -0.05 0.02 0.03 -0.02 0.05 0.08 7 6 -0.06 -0.04 0.00 -0.01 0.02 0.02 -0.06 0.03 0.07 8 6 0.05 0.06 -0.03 -0.01 -0.03 -0.05 0.08 -0.04 -0.07 9 6 -0.02 0.00 0.00 -0.01 0.02 -0.03 0.04 -0.03 0.05 10 6 -0.02 -0.01 0.00 -0.05 0.01 0.04 0.03 0.02 -0.06 11 6 0.01 0.10 0.05 0.07 0.05 -0.09 0.03 -0.01 -0.03 12 6 0.06 -0.02 0.04 -0.04 -0.04 0.02 -0.04 -0.01 -0.01 13 6 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 0.02 -0.02 14 6 0.01 0.03 -0.01 0.05 -0.07 -0.03 -0.02 0.00 0.05 15 6 0.00 0.00 -0.02 -0.05 0.05 -0.01 0.01 -0.03 0.01 16 6 0.00 -0.03 0.02 0.00 0.01 0.05 0.00 0.04 -0.03 17 6 0.01 0.02 -0.01 0.06 -0.01 -0.04 -0.01 -0.03 0.04 18 6 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 0.03 0.01 19 8 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.00 0.01 0.01 20 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.04 0.02 0.01 -0.01 -0.01 0.00 24 1 0.07 -0.02 0.14 -0.12 0.15 0.00 -0.07 -0.01 -0.09 25 1 0.18 -0.20 0.01 0.07 -0.10 -0.01 0.01 -0.03 0.07 26 1 -0.24 0.17 -0.10 -0.14 0.06 -0.06 -0.01 -0.02 -0.04 27 1 -0.11 -0.03 -0.17 0.04 -0.13 -0.02 0.04 -0.05 0.08 28 1 -0.05 -0.25 -0.05 0.00 -0.09 0.10 0.00 0.04 0.01 29 1 -0.04 -0.15 0.06 0.14 0.47 -0.22 -0.07 -0.10 0.04 30 1 -0.02 -0.10 -0.03 -0.01 -0.07 -0.03 -0.12 -0.33 -0.11 31 1 -0.10 -0.17 -0.04 -0.03 -0.07 -0.04 -0.09 -0.23 -0.16 32 1 0.06 0.01 -0.01 0.14 0.11 -0.02 0.39 0.31 -0.07 33 1 -0.04 -0.19 -0.02 -0.01 0.05 0.08 0.03 -0.25 -0.22 34 1 0.00 -0.28 -0.21 0.09 -0.09 -0.08 -0.05 -0.14 -0.13 35 1 -0.19 0.18 0.36 0.08 -0.10 -0.06 -0.12 0.08 0.09 36 1 -0.05 -0.02 0.01 0.08 0.00 0.03 -0.04 0.05 -0.07 37 1 -0.04 0.00 0.02 -0.03 0.11 0.01 0.13 -0.15 -0.03 38 1 -0.05 -0.03 0.02 -0.03 -0.03 0.05 0.04 0.10 -0.11 39 1 -0.06 0.18 -0.05 0.19 -0.14 0.14 0.11 -0.05 0.04 40 1 0.12 -0.03 -0.03 -0.06 0.27 0.04 -0.01 0.06 0.01 41 1 0.02 0.06 -0.01 -0.13 0.16 -0.19 0.05 -0.12 0.12 42 1 -0.05 0.03 -0.02 0.06 -0.02 -0.01 -0.03 0.00 0.01 43 1 0.01 0.04 -0.02 0.03 -0.05 0.07 -0.10 0.01 0.02 44 1 0.05 -0.03 0.09 0.00 -0.02 -0.01 -0.05 0.04 -0.11 45 1 0.05 0.05 -0.03 0.10 0.02 -0.06 -0.06 -0.11 0.01 46 1 0.01 -0.01 0.01 0.07 -0.04 -0.03 -0.09 0.04 0.02 47 1 0.01 0.03 0.08 0.02 -0.04 -0.04 0.03 -0.07 -0.10 48 1 0.10 -0.05 -0.10 -0.05 0.00 0.05 -0.08 0.04 0.09 49 1 0.01 0.05 0.07 -0.04 -0.03 0.01 -0.05 -0.02 0.00 50 1 -0.01 0.00 0.01 0.13 -0.01 -0.06 -0.05 0.00 0.03 51 1 0.01 -0.01 0.00 -0.12 0.14 0.01 0.04 -0.05 -0.01 52 1 0.01 0.02 -0.01 -0.05 -0.15 0.04 0.01 0.05 0.00 53 1 0.01 -0.02 0.00 -0.07 0.17 0.03 0.02 -0.05 -0.01 61 62 63 A A A Frequencies -- 974.3204 977.1563 992.3467 Red. masses -- 1.8884 1.5616 2.1091 Frc consts -- 1.0562 0.8785 1.2237 IR Inten -- 11.2998 3.9241 2.3391 Dip. str. -- 46.2673 16.0208 9.4036 Rot. str. -- 9.0445 -29.7437 6.7155 E-M angle -- 79.1444 141.7252 13.4542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 2 6 0.03 -0.09 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 3 6 -0.01 0.03 -0.08 0.00 0.02 -0.01 0.00 0.02 0.01 4 6 0.00 0.05 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.01 5 6 0.02 -0.01 0.04 0.00 0.03 -0.02 0.02 0.01 -0.02 6 6 -0.01 0.02 0.05 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 -0.02 0.00 0.07 -0.01 0.00 0.01 -0.01 0.01 0.01 8 6 0.04 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 9 6 -0.03 0.04 -0.09 0.01 -0.02 0.03 0.01 0.01 0.04 10 6 0.00 -0.03 0.09 -0.03 0.01 -0.03 -0.08 -0.02 -0.01 11 6 -0.04 -0.03 0.05 -0.02 -0.02 0.01 -0.01 -0.01 0.00 12 6 0.05 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 13 6 -0.03 -0.03 0.01 0.00 -0.01 0.03 0.01 0.00 0.03 14 6 0.01 -0.01 -0.05 -0.02 0.05 0.00 0.02 -0.01 -0.02 15 6 -0.02 0.03 -0.01 0.02 0.00 0.01 0.02 0.02 0.00 16 6 0.01 -0.02 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 0.01 17 6 0.01 0.02 -0.03 -0.02 0.03 0.00 -0.01 0.04 -0.02 18 6 -0.03 -0.02 -0.02 0.02 -0.02 0.00 0.03 -0.02 0.01 19 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 21 16 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.10 -0.06 -0.05 0.01 -0.05 0.20 23 6 -0.01 0.00 -0.01 0.11 0.04 0.05 0.01 0.02 -0.20 24 1 -0.05 0.00 -0.04 0.02 -0.04 -0.02 0.02 -0.04 -0.03 25 1 -0.13 0.18 0.04 -0.02 0.02 0.01 0.00 0.00 0.01 26 1 0.14 -0.12 -0.07 0.03 -0.02 0.02 0.02 0.00 0.02 27 1 0.01 0.05 -0.04 0.00 0.02 0.03 0.00 0.01 0.03 28 1 0.05 0.00 -0.23 0.00 0.03 -0.01 0.00 0.03 0.01 29 1 0.16 -0.02 0.11 -0.05 -0.20 0.09 -0.03 -0.08 0.00 30 1 -0.22 -0.29 -0.10 0.00 -0.03 -0.01 0.02 -0.02 -0.01 31 1 0.04 -0.01 -0.13 -0.02 -0.04 -0.01 -0.03 -0.06 -0.01 32 1 0.20 0.23 -0.10 0.05 0.03 0.00 0.07 0.04 0.00 33 1 0.01 -0.13 -0.10 0.01 -0.05 -0.05 0.01 0.00 -0.01 34 1 -0.02 -0.10 -0.09 -0.03 0.00 0.00 0.00 0.01 0.00 35 1 -0.07 0.04 0.08 -0.03 0.03 0.02 0.01 -0.01 -0.03 36 1 0.12 -0.10 0.12 -0.03 0.03 -0.04 -0.03 0.09 -0.06 37 1 -0.19 0.25 0.06 0.04 -0.07 0.00 0.08 -0.07 -0.02 38 1 -0.03 -0.12 0.15 -0.01 0.02 -0.03 -0.06 -0.02 -0.02 39 1 -0.18 0.05 -0.09 -0.04 0.02 -0.02 0.00 0.00 0.00 40 1 0.06 -0.14 -0.02 0.00 -0.05 -0.01 -0.02 -0.01 0.00 41 1 -0.05 0.09 -0.10 0.01 -0.03 0.02 0.00 0.08 -0.06 42 1 0.03 -0.02 0.00 0.02 0.04 -0.02 0.04 0.02 -0.01 43 1 0.08 -0.04 0.01 0.07 0.05 -0.09 0.10 0.02 -0.07 44 1 0.04 -0.04 0.04 0.05 -0.02 0.12 0.02 -0.02 0.13 45 1 0.06 0.09 -0.01 -0.03 0.05 0.03 -0.01 0.08 0.04 46 1 0.06 -0.04 -0.01 0.05 0.03 -0.02 0.10 0.00 -0.04 47 1 -0.01 0.09 0.16 -0.05 0.05 0.01 -0.05 0.02 -0.04 48 1 0.16 -0.08 -0.17 -0.02 0.05 0.01 -0.07 0.07 0.06 49 1 0.05 0.06 0.06 0.08 -0.04 -0.13 0.06 -0.06 -0.15 50 1 0.01 0.00 0.00 0.30 0.00 -0.25 0.25 -0.24 0.46 51 1 0.00 0.00 0.01 -0.30 0.37 0.03 -0.02 0.01 0.21 52 1 0.00 0.00 -0.03 -0.12 -0.34 0.21 0.01 -0.20 -0.52 53 1 0.01 -0.01 0.00 -0.18 0.44 0.09 -0.02 0.06 -0.22 64 65 66 A A A Frequencies -- 996.0026 1015.8372 1026.9751 Red. masses -- 2.1300 1.8432 1.7980 Frc consts -- 1.2449 1.1207 1.1173 IR Inten -- 2.9738 4.9922 23.1964 Dip. str. -- 11.9112 19.6053 90.1089 Rot. str. -- 1.4231 0.7977 -2.0064 E-M angle -- 80.9073 88.7102 92.2148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.07 -0.10 0.01 -0.09 0.03 -0.01 2 6 0.01 -0.01 -0.03 -0.04 0.05 -0.07 0.05 0.03 0.06 3 6 -0.01 -0.03 -0.01 -0.03 0.11 0.02 0.08 -0.05 -0.02 4 6 -0.02 0.02 0.02 0.01 0.00 0.01 0.03 -0.02 -0.02 5 6 -0.04 -0.02 0.04 0.00 -0.02 0.06 0.00 -0.02 -0.01 6 6 0.03 0.00 -0.02 -0.01 0.02 0.01 -0.03 -0.01 0.01 7 6 0.02 -0.03 -0.01 -0.05 0.04 -0.05 -0.04 0.07 -0.02 8 6 0.00 0.02 0.01 0.04 -0.06 0.04 0.01 -0.04 0.03 9 6 -0.02 -0.04 -0.07 0.01 0.04 -0.05 0.00 -0.01 0.02 10 6 0.16 0.04 -0.01 0.04 -0.05 0.05 -0.01 0.00 -0.03 11 6 0.02 0.02 0.00 -0.01 -0.06 0.01 -0.07 0.04 -0.01 12 6 0.00 0.01 0.01 -0.04 0.02 -0.04 0.11 -0.03 0.07 13 6 -0.01 0.01 -0.07 -0.01 0.02 0.01 0.02 0.01 -0.02 14 6 -0.05 0.05 0.04 -0.02 0.02 -0.02 -0.01 -0.01 0.01 15 6 -0.03 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 0.01 16 6 0.04 0.07 -0.02 0.00 -0.01 -0.01 -0.02 0.00 0.00 17 6 -0.01 -0.07 0.05 -0.01 0.00 0.01 0.01 0.00 0.00 18 6 -0.05 0.04 -0.01 0.01 -0.01 -0.01 -0.05 0.01 -0.02 19 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 20 16 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 -0.06 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.05 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 0.08 0.05 0.20 -0.23 0.04 -0.06 0.21 0.09 25 1 0.01 0.00 -0.01 0.11 -0.13 -0.01 -0.07 0.09 -0.16 26 1 -0.03 0.00 -0.05 -0.08 0.06 -0.07 -0.02 0.05 0.24 27 1 0.01 -0.03 -0.05 -0.05 -0.02 -0.15 0.04 -0.08 -0.01 28 1 -0.01 -0.06 -0.02 -0.01 0.18 0.04 0.07 -0.12 -0.05 29 1 0.05 0.13 0.01 0.05 0.22 -0.05 -0.07 0.11 -0.11 30 1 -0.04 0.05 0.02 0.27 0.14 0.05 0.25 0.07 0.02 31 1 0.06 0.12 0.03 -0.22 -0.30 0.05 -0.22 -0.33 0.01 32 1 -0.14 -0.09 -0.01 0.12 -0.04 0.11 0.24 0.06 0.09 33 1 -0.01 -0.01 0.01 0.10 -0.12 -0.33 0.05 -0.05 -0.17 34 1 0.00 -0.02 -0.01 -0.18 0.27 0.21 -0.10 0.19 0.15 35 1 -0.03 0.04 0.06 -0.06 0.04 -0.19 -0.01 0.00 -0.15 36 1 0.06 -0.18 0.11 0.04 -0.09 0.09 -0.04 0.03 -0.03 37 1 -0.15 0.13 0.05 -0.04 0.17 0.01 0.07 -0.05 -0.02 38 1 0.11 0.05 0.01 0.01 -0.13 0.10 0.00 0.02 -0.04 39 1 0.00 0.00 0.00 0.08 0.02 -0.01 -0.34 -0.09 -0.02 40 1 0.05 0.03 0.00 -0.04 -0.08 0.01 0.03 0.09 0.00 41 1 0.02 -0.21 0.17 0.01 -0.04 0.02 0.02 -0.02 0.02 42 1 -0.08 -0.06 0.03 0.00 0.00 0.00 0.01 0.02 0.00 43 1 -0.19 -0.05 0.12 0.03 0.00 -0.02 -0.02 0.03 -0.02 44 1 -0.03 0.02 -0.25 0.00 0.00 0.02 -0.06 0.04 0.03 45 1 -0.01 -0.14 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.01 46 1 -0.21 -0.02 0.09 0.01 0.02 -0.01 0.00 0.00 0.00 47 1 0.08 -0.04 0.06 0.01 -0.01 -0.01 0.04 0.02 0.13 48 1 0.12 -0.12 -0.09 0.01 -0.01 -0.02 0.17 -0.13 -0.15 49 1 -0.11 0.11 0.25 -0.01 -0.01 0.01 -0.03 0.10 0.18 50 1 0.24 -0.11 0.11 0.01 0.00 -0.02 0.00 0.00 0.00 51 1 -0.13 0.15 0.13 -0.01 0.01 0.01 0.00 0.00 0.00 52 1 -0.05 -0.24 -0.16 -0.01 -0.02 0.00 0.00 0.00 0.00 53 1 -0.09 0.22 -0.07 -0.01 0.02 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1032.8562 1042.6538 1054.7304 Red. masses -- 2.3729 2.0090 1.9747 Frc consts -- 1.4915 1.2868 1.2943 IR Inten -- 2.2838 10.7509 15.4364 Dip. str. -- 8.8213 41.1351 58.3863 Rot. str. -- -4.7704 -16.4557 -18.6073 E-M angle -- 99.9892 117.7011 101.2861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.05 -0.03 -0.01 -0.03 0.03 0.00 2 6 0.02 -0.01 -0.03 0.02 0.08 0.05 0.00 -0.01 0.03 3 6 -0.01 0.00 -0.03 0.05 0.04 -0.03 0.00 -0.07 -0.02 4 6 -0.02 0.01 0.04 0.13 -0.09 -0.01 -0.02 0.01 -0.02 5 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.04 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 7 6 -0.02 0.01 -0.03 -0.01 0.03 0.06 0.01 0.01 -0.01 8 6 0.03 -0.02 0.04 -0.06 0.00 -0.04 0.03 0.00 0.03 9 6 -0.04 -0.13 -0.01 -0.10 0.00 0.00 0.07 0.06 0.00 10 6 -0.06 0.21 -0.01 0.05 0.01 0.00 -0.06 -0.09 0.04 11 6 0.00 -0.01 0.04 -0.01 0.00 0.05 0.03 0.03 0.03 12 6 0.01 0.03 -0.02 -0.07 -0.01 -0.04 -0.02 0.00 -0.02 13 6 0.02 -0.06 -0.02 0.01 -0.01 -0.03 -0.01 -0.04 0.00 14 6 0.07 -0.06 0.00 0.00 0.05 0.00 0.08 0.11 -0.04 15 6 -0.07 -0.02 -0.02 -0.02 -0.02 -0.02 -0.06 -0.04 -0.05 16 6 0.03 0.07 0.04 0.02 0.01 0.01 0.08 -0.01 0.02 17 6 0.03 -0.05 -0.06 -0.02 -0.01 0.00 -0.08 0.01 0.00 18 6 0.03 -0.02 0.07 0.03 0.01 0.03 0.05 0.07 0.00 19 8 0.01 -0.01 0.00 0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.05 0.06 0.20 -0.11 0.13 -0.11 0.13 -0.01 25 1 0.00 0.02 -0.05 -0.02 0.04 -0.18 -0.05 0.05 0.00 26 1 -0.03 0.00 -0.01 -0.07 0.11 0.27 0.02 -0.01 0.02 27 1 0.00 -0.05 -0.10 -0.03 -0.07 -0.21 0.01 0.02 0.08 28 1 0.03 0.01 -0.12 0.12 0.19 -0.09 0.05 -0.11 -0.16 29 1 0.15 -0.15 0.17 -0.03 0.15 -0.16 -0.11 0.05 -0.05 30 1 0.13 0.10 0.03 -0.12 -0.21 -0.07 0.06 0.05 0.01 31 1 -0.09 -0.11 0.04 0.01 -0.06 -0.11 -0.01 -0.01 0.02 32 1 0.01 -0.06 0.06 0.22 0.22 -0.06 0.00 -0.02 0.02 33 1 0.05 -0.11 -0.21 -0.06 0.18 0.25 0.03 -0.08 -0.12 34 1 -0.13 0.14 0.12 0.14 -0.09 -0.07 -0.09 0.06 0.05 35 1 -0.08 0.08 -0.03 0.13 -0.13 -0.04 -0.07 0.08 0.03 36 1 0.09 -0.09 0.01 -0.12 -0.04 0.02 0.03 0.04 0.00 37 1 -0.13 0.00 0.07 -0.18 -0.03 0.03 0.16 0.05 -0.04 38 1 -0.10 0.27 -0.02 0.01 0.00 0.02 -0.17 -0.13 0.10 39 1 -0.08 0.05 -0.05 -0.04 0.10 -0.06 0.02 0.08 -0.02 40 1 0.02 -0.09 -0.01 -0.01 -0.15 -0.03 0.02 -0.05 -0.01 41 1 -0.07 0.20 -0.13 0.03 -0.03 0.06 0.00 0.06 0.00 42 1 -0.05 -0.19 0.08 -0.08 -0.02 0.00 -0.13 -0.08 0.00 43 1 -0.06 -0.14 0.19 -0.06 -0.02 0.06 0.02 -0.12 0.11 44 1 0.03 -0.04 -0.24 0.07 -0.05 -0.06 0.36 -0.23 -0.14 45 1 0.03 0.03 0.02 0.01 0.03 0.00 -0.15 0.07 0.16 46 1 -0.02 -0.18 0.05 -0.08 -0.06 0.07 -0.16 -0.14 0.15 47 1 -0.13 0.08 -0.02 -0.03 -0.02 -0.10 0.13 -0.23 -0.29 48 1 -0.16 0.17 0.15 -0.15 0.10 0.15 -0.18 0.03 0.23 49 1 0.09 -0.11 -0.25 -0.03 -0.07 -0.08 -0.18 -0.05 0.08 50 1 -0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 51 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 53 1 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 1066.0509 1079.9514 1092.5586 Red. masses -- 1.9860 2.1445 2.0994 Frc consts -- 1.3298 1.4736 1.4765 IR Inten -- 41.2941 20.7753 6.0443 Dip. str. -- 154.5316 76.7452 22.0704 Rot. str. -- 58.5964 -7.6526 -2.1327 E-M angle -- 69.5987 93.9791 92.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.01 -0.03 0.02 0.00 -0.08 -0.08 0.04 2 6 -0.01 0.01 -0.02 0.01 0.00 0.02 0.10 0.05 -0.06 3 6 -0.01 0.09 0.03 0.00 -0.07 -0.03 0.08 0.07 -0.01 4 6 0.02 -0.01 0.00 0.01 0.00 0.02 -0.11 -0.03 0.02 5 6 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.10 0.03 0.00 6 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.02 7 6 -0.01 -0.01 0.02 0.00 0.02 -0.01 0.05 -0.05 0.04 8 6 -0.03 0.00 -0.03 0.02 0.00 0.02 0.02 0.01 0.00 9 6 -0.03 -0.03 0.02 -0.04 -0.03 0.00 0.12 -0.01 -0.02 10 6 -0.06 0.06 -0.03 0.02 0.06 -0.02 -0.03 0.00 0.02 11 6 -0.05 -0.05 -0.05 0.05 0.04 0.05 -0.04 0.00 0.02 12 6 0.09 0.01 0.04 -0.11 -0.03 -0.06 -0.02 -0.02 -0.01 13 6 0.02 0.00 0.04 -0.06 0.06 0.07 -0.02 0.00 0.03 14 6 0.10 0.02 -0.03 0.02 -0.07 -0.02 0.01 -0.02 -0.01 15 6 -0.08 -0.01 0.02 -0.04 0.06 0.07 0.01 0.00 0.03 16 6 0.08 0.00 -0.04 0.04 -0.04 -0.10 -0.02 0.00 -0.02 17 6 -0.05 -0.02 0.06 -0.01 0.01 0.13 0.03 0.01 0.01 18 6 -0.03 0.02 -0.05 0.02 -0.02 -0.06 0.01 0.00 -0.01 19 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.12 -0.17 -0.02 -0.07 0.10 0.00 0.10 0.15 0.28 25 1 0.07 -0.09 0.04 -0.08 0.10 -0.03 0.07 -0.04 -0.31 26 1 -0.01 0.01 -0.05 0.02 0.00 0.07 -0.22 0.13 0.15 27 1 -0.01 0.01 -0.02 -0.01 0.00 -0.05 0.11 -0.27 -0.14 28 1 -0.09 0.14 0.26 0.09 -0.14 -0.27 0.16 0.27 -0.06 29 1 -0.01 -0.04 0.01 0.09 0.03 0.00 -0.08 0.05 0.01 30 1 -0.06 -0.06 -0.01 0.07 0.04 0.01 -0.23 -0.08 -0.01 31 1 0.01 0.01 -0.02 -0.04 -0.05 0.01 0.21 0.27 -0.04 32 1 0.01 0.03 -0.02 0.03 -0.01 0.02 -0.14 0.01 -0.10 33 1 -0.03 0.10 0.14 0.02 -0.06 -0.09 0.01 -0.06 -0.06 34 1 0.10 -0.05 -0.05 -0.07 0.04 0.04 -0.04 -0.01 -0.01 35 1 0.09 -0.09 -0.04 -0.06 0.06 0.02 -0.05 0.06 0.05 36 1 -0.05 0.00 -0.02 -0.01 -0.02 0.00 0.17 -0.02 0.00 37 1 0.02 -0.03 0.00 -0.14 -0.05 0.03 0.20 0.07 -0.03 38 1 -0.04 0.03 -0.02 0.19 0.04 -0.08 -0.01 0.01 0.01 39 1 -0.13 -0.18 0.03 0.22 0.21 -0.03 -0.18 -0.01 -0.04 40 1 -0.07 0.11 0.03 0.04 -0.13 -0.03 -0.06 -0.08 -0.02 41 1 -0.17 0.02 -0.13 -0.21 -0.09 -0.14 -0.04 0.00 -0.05 42 1 0.08 -0.08 0.01 0.24 0.13 -0.08 0.08 -0.03 0.02 43 1 0.17 -0.16 0.02 0.26 -0.04 -0.17 0.04 0.02 -0.05 44 1 0.30 -0.16 -0.12 0.15 -0.04 0.07 -0.04 0.03 0.03 45 1 -0.30 -0.15 0.21 -0.21 -0.25 0.08 -0.03 -0.05 0.01 46 1 -0.06 0.03 0.03 0.04 0.31 -0.11 0.08 0.09 -0.07 47 1 0.12 -0.06 0.06 0.06 -0.04 -0.04 0.03 -0.04 -0.04 48 1 0.19 -0.19 -0.16 0.06 -0.04 -0.08 0.01 -0.03 0.00 49 1 -0.06 0.12 0.23 0.01 0.00 0.01 -0.01 0.00 0.02 50 1 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.01 0.01 51 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 52 1 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 -0.01 -0.02 53 1 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 1106.0077 1119.1445 1130.7421 Red. masses -- 2.4844 2.6509 1.0594 Frc consts -- 1.7905 1.9562 0.7981 IR Inten -- 4.3771 5.6368 6.5944 Dip. str. -- 15.7883 20.0935 23.2657 Rot. str. -- -23.8683 20.1747 1.2304 E-M angle -- 132.5585 27.2411 88.9398 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.04 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.07 -0.04 -0.06 -0.05 0.05 0.08 0.00 0.00 0.01 5 6 -0.06 0.03 0.03 0.11 -0.05 -0.05 0.01 0.00 0.00 6 6 -0.01 -0.05 -0.02 0.01 0.07 0.03 0.00 0.00 0.00 7 6 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 8 6 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 9 6 0.05 -0.02 -0.03 -0.11 0.05 0.07 -0.01 0.00 0.00 10 6 -0.03 0.04 0.02 -0.04 -0.05 -0.01 0.00 -0.01 0.00 11 6 0.03 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 12 6 -0.04 0.00 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.01 0.06 0.06 -0.10 -0.08 -0.01 0.01 0.02 14 6 0.12 0.09 -0.07 0.08 0.12 -0.07 0.00 0.01 -0.01 15 6 -0.01 -0.12 0.11 0.02 -0.07 0.11 0.00 -0.01 0.00 16 6 -0.12 0.09 -0.03 -0.10 0.01 -0.04 0.00 0.01 0.00 17 6 0.10 -0.02 -0.06 0.06 0.03 -0.01 0.00 0.00 -0.01 18 6 -0.02 -0.02 -0.03 -0.03 0.05 0.03 0.00 0.00 -0.01 19 8 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 24 1 0.04 -0.13 -0.07 -0.09 0.17 0.04 0.00 0.01 0.00 25 1 -0.07 0.07 0.09 0.05 -0.05 -0.07 0.00 0.00 -0.01 26 1 0.07 -0.01 0.09 -0.05 0.00 -0.12 0.00 0.00 0.00 27 1 -0.06 0.10 0.03 0.05 -0.08 -0.02 0.00 0.00 0.00 28 1 0.00 -0.06 -0.05 0.04 0.05 -0.07 0.00 0.00 -0.01 29 1 -0.24 -0.01 -0.04 0.35 0.01 0.03 0.02 0.01 0.00 30 1 0.03 -0.04 -0.02 -0.01 0.07 0.03 0.00 0.00 0.00 31 1 -0.03 -0.07 -0.03 0.01 0.06 0.05 0.00 0.00 0.00 32 1 0.11 0.08 0.00 -0.12 -0.10 0.01 0.00 0.00 0.00 33 1 -0.02 0.02 0.07 0.03 -0.04 -0.11 0.00 0.00 0.00 34 1 0.00 -0.03 -0.02 -0.01 0.05 0.04 0.00 0.00 0.00 35 1 -0.01 0.02 0.05 0.01 -0.02 -0.08 0.00 0.00 -0.01 36 1 0.00 -0.14 0.07 -0.04 0.26 -0.12 0.00 0.02 -0.01 37 1 0.17 0.15 -0.03 -0.32 -0.26 0.07 -0.03 -0.02 0.01 38 1 -0.14 -0.13 0.15 -0.01 0.12 -0.11 0.04 -0.01 -0.01 39 1 0.20 0.06 0.02 -0.06 0.01 -0.02 0.00 0.01 0.00 40 1 -0.08 -0.05 -0.01 0.06 -0.02 0.00 0.00 0.00 0.00 41 1 -0.09 -0.16 0.01 -0.04 -0.23 0.07 0.00 -0.02 0.01 42 1 0.15 -0.38 0.22 0.16 -0.05 0.04 0.00 -0.03 0.02 43 1 -0.14 0.07 -0.01 -0.20 0.20 -0.11 -0.01 0.00 0.01 44 1 -0.23 0.16 -0.04 0.04 -0.01 0.13 -0.03 0.02 -0.01 45 1 0.01 -0.08 -0.02 -0.08 -0.10 0.01 0.02 0.01 -0.01 46 1 0.24 0.08 -0.19 0.02 0.08 -0.04 0.02 0.00 -0.01 47 1 0.03 0.00 0.06 0.04 -0.06 -0.02 0.00 -0.01 -0.01 48 1 0.09 -0.08 -0.10 -0.05 -0.02 0.09 0.00 0.00 -0.01 49 1 0.01 0.05 0.07 -0.13 0.04 0.15 0.00 -0.01 -0.01 50 1 0.00 0.01 -0.01 -0.02 0.03 -0.04 0.16 -0.18 0.26 51 1 0.02 -0.02 0.02 0.03 -0.02 0.03 -0.33 0.29 -0.34 52 1 0.00 -0.02 -0.02 0.01 -0.01 -0.03 -0.03 0.20 0.40 53 1 0.00 0.02 0.02 0.00 0.02 0.03 0.03 -0.33 -0.49 76 77 78 A A A Frequencies -- 1142.0421 1157.1789 1168.3246 Red. masses -- 3.0093 1.9505 1.8834 Frc consts -- 2.3125 1.5388 1.5147 IR Inten -- 12.7773 5.5463 1.4303 Dip. str. -- 44.6339 19.1210 4.8840 Rot. str. -- -39.5495 29.4196 1.6365 E-M angle -- 129.0092 47.0171 79.9109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.02 -0.03 2 6 -0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 3 6 -0.02 -0.01 0.01 0.01 0.00 0.02 -0.02 0.02 0.06 4 6 0.02 -0.02 -0.03 -0.02 -0.01 0.02 0.02 -0.03 0.02 5 6 -0.05 0.03 0.02 0.03 -0.01 -0.02 0.06 -0.01 -0.01 6 6 -0.02 -0.05 -0.03 0.00 0.07 0.00 -0.05 0.04 -0.05 7 6 0.01 0.02 0.01 0.01 -0.03 0.00 0.03 -0.02 0.02 8 6 0.01 0.03 0.01 0.01 -0.02 0.00 0.03 -0.02 0.02 9 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 10 6 -0.03 0.05 0.05 -0.01 -0.04 0.00 0.02 0.03 -0.07 11 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 12 6 -0.08 0.00 -0.02 -0.05 -0.03 -0.01 0.01 0.00 0.01 13 6 0.23 -0.14 -0.17 0.12 0.14 -0.07 0.00 -0.07 0.13 14 6 -0.08 -0.06 -0.03 0.02 0.05 0.01 -0.04 -0.01 0.06 15 6 0.07 0.04 0.01 -0.03 -0.03 -0.05 0.02 0.00 -0.05 16 6 -0.04 -0.07 0.00 0.04 0.02 0.02 -0.01 0.01 0.06 17 6 0.00 0.05 0.02 -0.05 -0.05 0.02 0.01 0.02 -0.07 18 6 -0.10 0.06 0.05 -0.06 -0.08 0.02 -0.02 0.04 -0.06 19 8 -0.01 0.03 0.06 0.00 0.01 0.02 -0.01 0.00 0.01 20 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 23 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 24 1 0.07 -0.12 -0.02 -0.09 0.14 0.00 -0.06 0.04 -0.06 25 1 -0.06 0.08 0.04 -0.03 0.03 -0.06 -0.06 0.05 -0.01 26 1 0.03 0.00 0.09 -0.01 0.02 0.07 0.04 0.00 0.12 27 1 -0.03 0.03 -0.06 0.02 -0.03 0.04 -0.02 0.01 -0.04 28 1 0.03 0.02 -0.06 0.08 -0.10 -0.22 0.16 0.03 -0.37 29 1 -0.08 0.00 0.02 -0.01 -0.06 -0.01 0.05 -0.01 -0.01 30 1 0.01 -0.02 -0.01 -0.07 0.00 0.01 -0.11 -0.01 0.00 31 1 0.01 -0.01 -0.02 0.05 0.08 0.01 0.10 0.13 -0.02 32 1 0.05 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.01 -0.06 33 1 -0.02 -0.03 0.01 0.03 -0.01 -0.08 0.04 -0.08 -0.16 34 1 -0.03 -0.03 -0.02 -0.02 0.03 0.03 -0.10 0.06 0.06 35 1 -0.05 0.05 0.08 0.00 -0.01 -0.07 -0.07 0.07 -0.04 36 1 0.12 -0.07 0.03 -0.09 0.05 -0.02 -0.14 0.00 -0.01 37 1 0.11 0.15 -0.01 0.07 -0.05 -0.02 0.01 -0.01 -0.01 38 1 -0.11 0.12 0.04 -0.16 -0.20 0.14 0.12 -0.08 -0.04 39 1 0.25 0.03 0.04 0.20 0.08 0.02 0.23 0.02 0.06 40 1 -0.11 -0.04 -0.02 -0.01 0.00 0.00 -0.42 -0.12 -0.02 41 1 0.04 0.22 -0.13 0.02 0.07 0.00 0.09 0.13 0.01 42 1 0.04 0.14 -0.05 -0.11 -0.25 0.11 -0.11 -0.01 0.01 43 1 0.07 0.08 -0.12 0.22 -0.21 0.09 -0.01 -0.02 0.08 44 1 0.21 -0.14 0.20 -0.12 0.06 -0.10 -0.01 -0.01 -0.02 45 1 -0.29 -0.12 0.18 -0.11 -0.03 0.11 0.01 0.11 0.04 46 1 -0.01 0.06 0.01 0.09 0.00 -0.07 0.13 -0.08 -0.04 47 1 0.00 0.06 0.20 -0.19 0.27 0.33 0.18 -0.16 -0.05 48 1 0.03 -0.07 0.00 0.12 0.08 -0.21 0.10 -0.18 -0.06 49 1 -0.12 0.16 0.30 0.23 0.05 -0.12 -0.12 0.09 0.23 50 1 0.03 -0.03 0.04 -0.03 0.03 -0.04 -0.07 0.07 -0.10 51 1 -0.09 0.08 -0.09 0.01 -0.01 0.03 0.02 -0.02 0.08 52 1 -0.01 0.02 0.03 0.00 0.04 0.06 -0.01 0.08 0.13 53 1 0.01 -0.09 -0.12 0.00 0.02 0.00 -0.01 0.06 0.00 79 80 81 A A A Frequencies -- 1174.2403 1175.7855 1193.1618 Red. masses -- 1.4376 1.6997 1.6930 Frc consts -- 1.1679 1.3845 1.4201 IR Inten -- 0.7964 0.3382 19.2495 Dip. str. -- 2.7056 1.1474 64.3615 Rot. str. -- -9.2987 -4.7930 -26.6622 E-M angle -- 149.7397 129.3241 105.6376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 2 6 -0.01 0.00 0.00 -0.04 -0.01 0.04 -0.01 0.02 -0.01 3 6 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.03 0.02 0.07 4 6 0.01 -0.01 0.00 0.06 -0.02 -0.04 0.01 -0.06 0.01 5 6 0.01 0.00 0.00 -0.01 0.02 0.01 -0.03 0.02 0.00 6 6 -0.01 0.03 -0.01 0.08 0.16 0.02 0.02 0.11 -0.03 7 6 0.00 -0.01 0.01 -0.03 -0.04 0.01 0.00 -0.04 0.02 8 6 0.00 -0.01 0.01 -0.05 -0.07 0.00 -0.01 -0.04 0.01 9 6 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.02 10 6 0.00 0.00 -0.01 0.02 0.04 0.01 -0.01 0.00 0.04 11 6 0.00 0.00 -0.01 0.01 0.01 0.04 -0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 -0.04 0.00 -0.02 0.08 0.01 0.04 13 6 0.01 0.00 0.01 0.00 -0.04 0.00 -0.04 0.02 -0.05 14 6 -0.01 0.02 0.01 -0.02 -0.03 0.00 0.03 -0.02 -0.05 15 6 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 0.06 16 6 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.04 17 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.02 18 6 -0.01 0.00 -0.01 0.00 0.02 0.00 0.02 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.05 -0.12 0.00 -0.01 0.01 0.00 -0.01 0.01 23 6 -0.03 -0.02 0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 24 1 -0.03 0.03 -0.02 -0.21 0.28 0.00 -0.03 -0.01 -0.09 25 1 -0.01 0.00 0.00 0.21 -0.29 -0.02 -0.17 0.19 0.03 26 1 0.01 0.00 0.02 -0.03 -0.02 -0.36 0.09 0.01 0.42 27 1 0.00 0.01 0.01 0.03 0.06 0.35 -0.04 0.00 -0.12 28 1 0.04 -0.01 -0.10 0.09 0.09 -0.05 -0.02 -0.32 -0.24 29 1 -0.01 -0.01 0.00 -0.21 -0.13 0.01 -0.08 -0.01 -0.01 30 1 -0.04 -0.01 0.00 -0.10 -0.09 -0.02 -0.13 -0.06 -0.01 31 1 0.02 0.03 -0.01 -0.02 -0.04 -0.03 0.05 0.06 -0.03 32 1 -0.03 0.00 -0.02 -0.05 -0.01 -0.03 -0.07 0.01 -0.06 33 1 0.02 -0.01 -0.04 0.04 0.15 -0.01 0.04 0.05 -0.08 34 1 -0.02 0.03 0.02 0.07 0.15 0.12 -0.01 0.09 0.08 35 1 0.00 0.00 -0.04 0.15 -0.17 -0.28 0.04 -0.05 -0.16 36 1 -0.03 0.00 0.00 -0.07 -0.14 0.07 0.06 -0.04 0.02 37 1 0.01 0.01 -0.01 0.14 0.13 -0.05 0.02 0.06 0.00 38 1 0.03 -0.04 0.01 -0.04 -0.06 0.08 -0.02 0.08 0.00 39 1 0.05 0.00 0.01 -0.14 0.01 -0.03 0.16 -0.01 0.04 40 1 -0.09 -0.02 0.00 0.04 -0.06 0.00 -0.05 0.08 0.03 41 1 0.01 -0.03 0.03 -0.01 0.05 -0.04 -0.07 -0.17 0.03 42 1 -0.03 0.02 -0.01 0.02 0.01 0.00 0.12 0.21 -0.11 43 1 -0.04 0.00 0.02 0.01 0.02 -0.03 -0.22 0.15 -0.05 44 1 0.01 -0.01 -0.01 0.02 -0.01 0.03 0.11 -0.05 0.02 45 1 0.02 0.03 0.00 -0.02 -0.02 0.00 0.10 0.00 -0.10 46 1 -0.01 -0.04 0.02 0.02 0.03 -0.02 -0.23 -0.07 0.15 47 1 0.01 0.00 0.02 0.03 -0.04 -0.03 -0.06 0.03 -0.03 48 1 0.02 -0.02 -0.02 -0.02 -0.03 0.03 -0.07 0.09 0.06 49 1 0.00 0.02 0.02 -0.04 0.01 0.05 0.03 -0.06 -0.12 50 1 0.36 -0.35 0.45 -0.02 0.02 -0.03 -0.05 0.04 -0.06 51 1 0.00 0.01 -0.23 -0.01 0.01 0.00 -0.02 0.02 0.00 52 1 0.04 -0.33 -0.51 0.00 0.02 0.03 -0.01 0.02 0.03 53 1 0.02 -0.10 0.14 0.00 0.00 -0.02 0.00 -0.02 -0.04 82 83 84 A A A Frequencies -- 1199.8634 1222.5877 1228.6174 Red. masses -- 1.7076 1.7132 1.4421 Frc consts -- 1.4485 1.5087 1.2825 IR Inten -- 0.8836 1.5213 4.1352 Dip. str. -- 2.9379 4.9641 13.4272 Rot. str. -- 7.3296 -4.3327 -1.6422 E-M angle -- 40.5698 108.7677 92.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 -0.02 0.03 0.00 -0.02 2 6 0.04 0.01 -0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 3 6 -0.02 0.00 -0.05 -0.02 0.07 0.03 -0.01 0.02 0.05 4 6 -0.05 -0.01 0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 5 6 -0.04 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 6 6 0.10 0.08 0.09 -0.03 -0.04 0.19 -0.04 0.00 -0.03 7 6 -0.04 -0.02 -0.03 0.01 0.00 -0.08 0.01 -0.01 0.01 8 6 -0.05 -0.03 -0.03 0.02 0.04 -0.08 0.01 0.00 0.00 9 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 10 6 0.01 0.00 -0.02 0.01 0.03 0.01 0.03 -0.02 0.01 11 6 0.00 -0.03 0.03 -0.02 -0.02 0.00 -0.01 0.00 -0.02 12 6 -0.03 0.03 -0.04 0.00 0.01 -0.01 0.04 0.00 0.03 13 6 0.00 -0.05 0.05 -0.01 -0.01 0.01 -0.06 -0.06 -0.07 14 6 -0.03 0.01 0.04 -0.01 -0.01 -0.01 -0.01 0.02 0.02 15 6 0.01 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.04 16 6 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.02 17 6 0.01 0.02 -0.02 0.00 0.00 -0.01 0.02 0.05 0.06 18 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.03 0.03 0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.11 -0.12 0.02 -0.14 0.19 -0.02 -0.13 0.12 -0.08 25 1 -0.19 0.26 -0.02 0.07 -0.09 -0.05 0.07 -0.09 0.06 26 1 0.01 0.03 0.32 0.06 -0.01 0.18 0.09 -0.03 0.19 27 1 0.02 -0.08 -0.17 0.04 -0.01 0.19 -0.05 0.06 -0.02 28 1 -0.20 -0.37 0.10 0.19 0.03 -0.49 0.07 0.03 -0.12 29 1 -0.05 0.03 -0.04 -0.13 0.01 -0.07 0.01 0.03 0.00 30 1 0.04 0.02 0.01 0.17 0.24 0.06 -0.04 0.00 0.00 31 1 -0.09 -0.09 0.05 -0.06 0.01 0.17 0.04 0.05 -0.01 32 1 -0.02 -0.08 0.05 -0.11 -0.21 0.11 -0.02 0.02 -0.03 33 1 -0.01 0.11 0.08 -0.06 -0.10 0.10 0.01 -0.03 -0.04 34 1 0.13 -0.01 -0.01 0.09 -0.25 -0.22 -0.03 0.01 0.00 35 1 0.15 -0.15 -0.13 0.02 -0.01 0.19 -0.04 0.04 0.01 36 1 0.06 0.03 -0.02 -0.13 -0.10 0.05 0.02 -0.02 0.01 37 1 0.01 -0.02 0.00 0.14 0.08 -0.05 -0.15 -0.05 0.03 38 1 0.04 0.06 -0.06 -0.04 -0.08 0.08 -0.17 0.26 -0.06 39 1 0.14 0.11 -0.03 -0.05 -0.01 -0.02 -0.16 -0.10 0.00 40 1 0.30 0.04 0.03 0.15 0.08 0.03 0.09 0.11 0.02 41 1 0.06 0.15 -0.03 -0.01 0.00 -0.01 0.00 0.08 -0.05 42 1 -0.08 -0.14 0.08 0.03 0.06 -0.03 -0.04 -0.33 0.18 43 1 0.16 -0.10 0.03 -0.08 0.05 -0.01 0.44 -0.21 -0.07 44 1 -0.06 0.02 -0.01 0.06 -0.03 0.00 -0.28 0.16 0.03 45 1 -0.08 0.00 0.08 0.02 0.01 -0.02 -0.03 -0.08 -0.03 46 1 0.18 0.06 -0.12 -0.04 -0.03 0.03 0.12 0.23 -0.11 47 1 0.07 -0.07 -0.04 0.01 0.00 0.00 -0.01 -0.04 -0.12 48 1 0.01 -0.07 0.01 0.00 -0.01 0.01 -0.09 0.04 0.12 49 1 -0.07 0.03 0.10 0.00 0.00 0.00 -0.07 -0.05 -0.01 50 1 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.02 -0.02 0.03 51 1 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 52 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 53 1 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 0.01 0.02 85 86 87 A A A Frequencies -- 1250.7648 1255.1100 1263.6599 Red. masses -- 1.2870 1.3553 1.3897 Frc consts -- 1.1863 1.2579 1.3075 IR Inten -- 20.8387 4.1364 4.3956 Dip. str. -- 66.4663 13.1475 13.8770 Rot. str. -- 19.2757 -15.1477 -25.3508 E-M angle -- 73.7213 145.5597 121.0317 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 0.00 -0.01 -0.02 -0.03 -0.02 2 6 -0.02 -0.02 -0.02 0.05 0.01 0.02 0.02 0.02 0.02 3 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.05 4 6 -0.04 0.00 0.03 -0.03 0.02 0.01 0.02 0.01 -0.01 5 6 0.04 -0.02 -0.04 0.05 -0.01 -0.04 0.02 -0.01 0.01 6 6 -0.04 0.01 -0.03 -0.04 0.03 0.03 -0.05 0.00 -0.03 7 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 8 6 0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 0.00 0.01 9 6 -0.02 0.01 0.03 -0.03 0.00 0.03 0.00 0.02 -0.01 10 6 0.03 0.03 0.00 0.04 0.04 0.01 0.04 -0.01 -0.01 11 6 0.01 0.01 0.01 0.01 0.00 0.00 -0.03 -0.02 -0.01 12 6 -0.04 0.01 -0.03 0.03 0.00 0.02 0.03 0.01 0.00 13 6 -0.01 0.00 0.01 -0.01 -0.05 -0.03 -0.06 0.03 -0.01 14 6 -0.02 -0.01 0.00 0.01 -0.02 -0.02 -0.06 0.01 0.03 15 6 0.02 0.00 0.02 -0.03 0.02 0.00 0.05 -0.02 0.02 16 6 -0.01 0.01 -0.01 0.02 -0.03 -0.03 -0.05 0.03 -0.01 17 6 0.01 -0.01 -0.01 -0.01 0.03 0.04 0.04 -0.03 -0.02 18 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 0.01 19 8 0.02 -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 16 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 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 1 -0.16 0.13 -0.09 0.23 -0.25 0.06 0.12 -0.10 0.05 25 1 0.09 -0.08 0.13 -0.18 0.22 -0.07 -0.15 0.16 -0.09 26 1 0.11 -0.04 0.38 -0.13 0.04 -0.29 -0.10 0.03 -0.30 27 1 -0.10 0.05 -0.32 0.06 -0.08 0.00 0.06 -0.05 0.17 28 1 -0.07 0.16 0.30 -0.07 -0.09 0.08 -0.03 -0.20 -0.03 29 1 -0.04 -0.02 -0.07 -0.07 -0.07 -0.06 -0.03 -0.01 -0.01 30 1 -0.05 0.00 0.00 -0.01 0.06 0.01 -0.04 0.01 0.00 31 1 0.05 0.06 -0.02 0.01 0.04 0.04 0.04 0.05 -0.01 32 1 -0.02 0.02 -0.04 -0.05 -0.04 0.00 -0.02 0.02 -0.03 33 1 0.02 -0.04 -0.06 0.01 -0.05 -0.05 0.01 -0.03 -0.04 34 1 -0.05 0.03 0.03 -0.02 -0.02 -0.02 -0.05 0.00 0.00 35 1 -0.04 0.04 -0.02 -0.01 0.01 -0.01 -0.04 0.04 0.01 36 1 -0.30 -0.13 0.06 -0.32 -0.14 0.07 -0.11 -0.08 0.05 37 1 0.22 0.11 -0.06 0.30 0.14 -0.09 -0.09 -0.07 0.01 38 1 -0.10 -0.21 0.18 -0.25 -0.13 0.21 -0.10 0.04 0.02 39 1 -0.25 -0.08 -0.04 0.08 0.02 0.02 0.04 0.01 -0.01 40 1 0.28 0.09 0.02 -0.11 -0.04 -0.01 0.24 0.14 0.04 41 1 -0.01 0.10 -0.07 -0.05 -0.14 0.03 0.03 0.42 -0.23 42 1 0.02 0.01 0.01 0.02 -0.06 0.03 0.01 -0.13 0.10 43 1 -0.09 0.06 -0.01 0.16 -0.05 -0.06 -0.13 0.08 -0.01 44 1 0.13 -0.07 0.00 -0.22 0.13 0.02 0.35 -0.20 0.00 45 1 -0.03 -0.03 0.02 0.17 0.05 -0.15 -0.21 -0.16 0.14 46 1 0.00 -0.01 0.00 -0.09 0.04 0.07 0.04 0.03 -0.06 47 1 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.04 0.01 -0.04 48 1 0.02 -0.01 -0.01 -0.04 0.00 0.06 -0.01 0.05 0.00 49 1 0.01 0.00 -0.01 -0.04 -0.01 0.01 0.02 -0.04 -0.06 50 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 51 1 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.02 -0.02 52 1 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.03 -0.04 53 1 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 88 89 90 A A A Frequencies -- 1274.1687 1280.4771 1285.9183 Red. masses -- 1.4853 1.3425 1.7730 Frc consts -- 1.4207 1.2969 1.7273 IR Inten -- 1.5873 17.0636 13.9599 Dip. str. -- 4.9700 53.1625 43.3087 Rot. str. -- 25.3427 -50.2776 26.7242 E-M angle -- 19.0977 122.3840 49.8874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.04 0.04 2 6 -0.02 0.02 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.07 3 6 0.03 0.05 0.06 0.00 0.02 -0.01 0.01 0.07 -0.04 4 6 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.06 0.02 0.02 5 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 6 6 -0.03 -0.05 -0.08 0.03 -0.03 -0.02 0.12 -0.10 -0.07 7 6 0.01 0.01 0.03 -0.01 0.01 0.01 -0.04 0.03 0.03 8 6 0.01 0.01 0.02 -0.01 0.01 0.00 -0.04 0.02 0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 0.03 10 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.04 0.01 -0.01 11 6 -0.05 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 12 6 -0.04 0.04 -0.05 0.01 0.00 0.00 0.04 0.00 0.02 13 6 0.04 -0.04 0.03 0.00 -0.01 0.01 -0.03 -0.01 -0.02 14 6 0.03 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 15 6 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 16 6 0.02 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.03 17 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.06 -0.07 0.05 -0.02 0.02 -0.02 23 6 0.00 -0.01 -0.01 -0.02 0.07 0.08 0.01 -0.03 -0.03 24 1 -0.08 0.15 0.03 -0.07 0.09 0.01 -0.18 0.26 0.06 25 1 -0.07 0.08 -0.07 0.02 -0.01 -0.02 0.04 -0.02 -0.07 26 1 -0.02 0.02 -0.10 0.02 0.00 0.07 0.05 -0.01 0.22 27 1 0.05 -0.01 0.25 0.02 0.00 0.10 0.08 -0.02 0.34 28 1 -0.05 -0.24 0.02 -0.01 -0.04 -0.01 -0.07 -0.16 -0.03 29 1 0.06 0.00 0.03 0.04 0.01 0.01 0.13 0.01 0.02 30 1 -0.04 -0.06 -0.01 0.02 -0.04 -0.01 0.07 -0.13 -0.03 31 1 0.04 0.02 -0.07 -0.01 -0.03 -0.03 -0.05 -0.11 -0.10 32 1 0.05 0.09 -0.04 0.05 0.03 0.00 0.16 0.10 0.02 33 1 0.00 0.00 0.00 -0.01 0.03 0.04 -0.03 0.11 0.13 34 1 -0.05 0.04 0.03 0.01 0.02 0.01 0.05 0.06 0.04 35 1 -0.05 0.05 0.03 0.01 -0.01 0.02 0.02 -0.02 0.06 36 1 0.03 0.02 -0.01 0.01 0.03 -0.01 -0.18 -0.06 0.05 37 1 0.08 0.06 -0.02 -0.02 -0.04 0.01 0.15 0.02 -0.05 38 1 0.12 -0.05 -0.01 -0.14 -0.02 0.05 -0.19 -0.11 0.14 39 1 0.07 0.05 -0.03 0.06 0.03 0.00 0.23 0.09 0.02 40 1 0.65 0.28 0.08 -0.03 -0.02 0.00 -0.27 -0.13 -0.02 41 1 0.00 -0.26 0.15 0.00 -0.01 0.01 -0.03 0.13 -0.11 42 1 -0.01 0.13 -0.09 -0.03 0.03 -0.02 0.03 -0.13 0.09 43 1 0.03 -0.03 0.03 0.04 -0.03 0.02 -0.01 0.04 -0.06 44 1 -0.15 0.08 0.00 -0.04 0.03 -0.01 0.06 -0.03 0.01 45 1 0.10 0.11 -0.05 0.01 0.01 -0.01 0.03 -0.03 -0.05 46 1 0.02 -0.03 0.00 0.03 0.01 -0.02 -0.10 -0.01 0.06 47 1 0.04 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 48 1 0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 49 1 -0.03 0.03 0.06 -0.01 0.01 0.01 -0.01 -0.02 -0.01 50 1 0.02 -0.02 0.03 -0.27 0.24 -0.38 0.09 -0.09 0.14 51 1 0.02 -0.02 0.02 -0.21 0.22 -0.23 0.06 -0.06 0.06 52 1 0.00 0.03 0.05 0.01 -0.26 -0.47 0.00 0.09 0.15 53 1 -0.01 0.02 0.03 0.04 -0.24 -0.34 -0.02 0.08 0.12 91 92 93 A A A Frequencies -- 1310.0417 1314.3739 1323.9958 Red. masses -- 1.3114 1.2867 1.2165 Frc consts -- 1.3260 1.3097 1.2564 IR Inten -- 15.2618 2.4726 31.0505 Dip. str. -- 46.4760 7.5048 93.5599 Rot. str. -- 28.9060 10.4149 -42.1932 E-M angle -- 70.1276 61.4318 117.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 -0.09 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.07 -0.05 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.03 0.01 -0.02 0.00 0.00 0.00 6 6 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.01 -0.09 -0.03 0.00 -0.01 0.00 0.00 10 6 0.00 0.01 -0.01 -0.01 -0.06 0.07 0.00 -0.01 0.01 11 6 0.06 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.01 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 16 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 -0.01 -0.01 0.00 0.08 0.00 0.05 23 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.05 -0.05 -0.06 24 1 0.16 -0.18 0.04 0.04 -0.04 0.02 0.00 0.00 0.00 25 1 -0.27 0.33 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 26 1 0.05 0.02 0.21 0.01 0.00 0.07 0.00 0.00 0.01 27 1 0.15 -0.05 0.55 0.03 -0.01 0.11 0.01 0.00 0.02 28 1 0.06 0.26 -0.04 -0.02 -0.03 0.03 -0.01 0.00 0.01 29 1 0.12 0.04 0.06 0.15 -0.02 0.05 0.00 0.00 0.00 30 1 0.00 -0.01 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 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 34 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.08 0.05 0.00 -0.08 -0.06 0.02 -0.04 -0.02 0.01 37 1 -0.01 -0.06 -0.01 0.51 0.41 -0.15 0.04 0.05 -0.01 38 1 0.02 -0.14 0.06 0.33 0.38 -0.28 -0.01 0.08 -0.03 39 1 -0.42 -0.21 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 40 1 0.01 0.00 -0.01 -0.07 -0.03 -0.01 -0.02 -0.01 0.00 41 1 0.00 -0.01 0.00 0.05 -0.03 0.07 0.01 -0.03 0.04 42 1 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.01 0.06 -0.04 43 1 0.00 0.00 0.00 0.03 -0.05 0.05 -0.01 -0.01 0.03 44 1 0.00 0.00 0.00 0.07 -0.04 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 -0.12 -0.05 0.11 -0.07 -0.02 0.06 46 1 0.01 0.00 -0.01 0.14 0.07 -0.12 0.06 0.03 -0.05 47 1 -0.01 0.01 0.01 -0.04 0.02 -0.01 -0.01 0.01 0.00 48 1 0.03 -0.02 -0.01 -0.02 0.04 0.01 0.00 0.01 0.00 49 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.02 -0.04 -0.16 0.03 0.06 51 1 0.00 0.00 0.00 0.03 -0.03 0.06 -0.31 0.32 -0.52 52 1 0.00 0.00 0.01 -0.01 -0.04 -0.03 0.04 0.15 -0.04 53 1 0.00 0.00 0.01 0.01 -0.05 -0.11 -0.03 0.26 0.59 94 95 96 A A A Frequencies -- 1326.7553 1333.2351 1345.1002 Red. masses -- 1.2299 1.3635 1.5467 Frc consts -- 1.2756 1.4279 1.6488 IR Inten -- 2.0218 0.9283 2.8134 Dip. str. -- 6.0792 2.7777 8.3442 Rot. str. -- 0.0515 15.1607 -3.2821 E-M angle -- 89.8757 19.0429 96.8009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.01 -0.09 0.10 0.00 0.01 -0.02 0.04 2 6 0.00 -0.01 0.00 -0.01 -0.02 -0.07 -0.02 0.01 -0.06 3 6 0.02 -0.01 0.02 0.04 0.00 0.01 0.05 -0.01 -0.10 4 6 0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.05 -0.02 -0.01 5 6 -0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.00 0.03 6 6 -0.01 0.01 0.00 -0.04 0.02 0.00 -0.11 0.04 0.03 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 -0.01 8 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.00 9 6 -0.05 -0.03 0.03 0.02 0.02 0.00 0.02 0.01 -0.04 10 6 0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.05 -0.01 0.02 11 6 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.02 0.00 0.01 -0.01 -0.01 0.00 0.03 0.00 0.01 14 6 -0.01 0.02 0.03 0.00 -0.02 -0.02 0.01 0.02 0.02 15 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 16 6 -0.01 -0.01 -0.06 0.01 0.01 0.03 0.01 -0.01 -0.03 17 6 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 18 6 0.00 0.01 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.13 -0.17 0.01 0.27 -0.33 0.05 -0.10 0.14 0.04 25 1 0.17 -0.22 0.03 0.33 -0.42 0.04 -0.04 0.08 -0.01 26 1 0.02 -0.01 0.06 0.09 -0.03 0.24 0.07 -0.01 0.17 27 1 -0.01 0.01 -0.01 0.07 -0.02 0.25 0.08 -0.01 0.35 28 1 0.03 -0.08 -0.07 -0.04 -0.27 0.00 -0.18 0.00 0.42 29 1 0.22 0.03 0.10 0.13 0.03 0.06 -0.17 0.01 -0.06 30 1 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.10 0.05 0.00 31 1 0.01 0.01 0.00 0.02 0.03 0.01 0.01 0.01 0.07 32 1 -0.01 0.00 -0.01 -0.04 0.00 -0.02 -0.11 -0.05 -0.02 33 1 0.00 -0.02 -0.04 0.02 -0.03 -0.05 0.01 -0.07 -0.03 34 1 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.10 -0.04 -0.03 35 1 0.01 0.00 -0.02 -0.02 0.02 -0.03 -0.05 0.05 -0.03 36 1 0.30 0.26 -0.14 -0.12 -0.09 0.07 -0.12 -0.17 0.09 37 1 0.19 0.16 -0.02 -0.11 -0.14 0.02 -0.17 -0.11 0.02 38 1 0.15 -0.20 0.03 -0.21 0.00 0.09 0.25 0.13 -0.17 39 1 0.03 0.01 0.00 0.07 0.03 0.01 0.24 0.14 0.00 40 1 0.11 0.04 0.01 0.02 -0.02 0.00 -0.09 -0.07 -0.01 41 1 -0.04 0.25 -0.18 0.01 -0.14 0.08 -0.02 0.15 -0.09 42 1 0.05 -0.28 0.18 -0.03 0.16 -0.10 0.02 -0.12 0.07 43 1 0.02 0.05 -0.11 -0.02 -0.01 0.05 0.01 0.02 -0.06 44 1 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.05 0.03 0.00 45 1 0.27 0.07 -0.23 -0.13 -0.03 0.11 0.15 0.06 -0.12 46 1 -0.23 -0.07 0.17 0.12 0.04 -0.09 -0.17 -0.07 0.13 47 1 0.03 -0.01 0.02 -0.01 0.00 -0.02 0.03 -0.01 0.03 48 1 0.01 -0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 49 1 -0.01 0.01 0.01 0.00 0.00 0.01 0.03 0.03 0.01 50 1 -0.04 0.02 -0.02 0.03 -0.02 0.02 -0.02 0.02 -0.02 51 1 -0.05 0.05 -0.07 0.03 -0.03 0.04 -0.02 0.02 -0.03 52 1 0.00 0.00 -0.03 0.00 0.01 0.03 0.00 -0.01 -0.03 53 1 0.00 0.02 0.06 0.00 -0.01 -0.03 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1358.0825 1369.4729 1371.7827 Red. masses -- 1.4118 1.2894 1.3574 Frc consts -- 1.5342 1.4248 1.5050 IR Inten -- 3.8121 0.9104 4.9246 Dip. str. -- 11.1983 2.6521 14.3216 Rot. str. -- 15.6918 1.1371 -8.3387 E-M angle -- 9.1028 80.4458 105.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.00 0.02 0.00 0.00 0.01 0.01 2 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 -0.01 -0.06 -0.01 -0.06 0.01 0.00 -0.07 0.00 4 6 0.05 -0.03 -0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.01 5 6 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 6 6 -0.07 0.02 0.04 0.03 0.00 -0.01 0.03 0.01 0.00 7 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 9 6 -0.06 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 10 6 0.07 0.00 -0.03 0.01 -0.02 0.01 0.02 -0.02 0.00 11 6 -0.02 -0.01 0.00 -0.05 0.00 -0.01 -0.07 -0.01 -0.01 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 13 6 -0.03 0.00 0.00 0.04 0.01 0.05 -0.01 0.01 0.02 14 6 -0.01 -0.03 -0.02 0.00 -0.02 0.00 -0.01 0.01 -0.01 15 6 0.01 0.03 -0.01 0.01 0.07 -0.03 -0.01 -0.06 0.04 16 6 -0.01 0.01 0.02 -0.04 0.01 -0.01 0.09 -0.04 -0.01 17 6 0.00 -0.01 0.00 -0.05 -0.03 0.02 0.01 0.02 -0.02 18 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.12 0.17 0.00 0.07 -0.07 0.02 0.05 -0.03 0.02 25 1 -0.07 0.10 0.00 -0.01 0.00 0.04 -0.03 0.02 0.06 26 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.00 0.04 27 1 -0.01 0.02 0.06 0.01 0.00 0.03 0.00 0.02 0.02 28 1 -0.09 0.04 0.25 0.15 0.33 -0.06 0.18 0.42 -0.03 29 1 0.11 0.05 0.06 0.01 0.00 0.00 0.14 0.01 0.06 30 1 -0.07 0.03 -0.01 0.04 -0.02 0.00 0.03 -0.02 -0.01 31 1 -0.01 -0.01 0.06 0.00 0.00 -0.02 0.00 -0.01 -0.02 32 1 -0.08 -0.05 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 33 1 0.00 -0.05 -0.03 0.00 0.01 -0.02 0.00 -0.01 -0.05 34 1 -0.04 -0.04 -0.03 0.03 -0.01 0.00 0.04 -0.04 -0.01 35 1 -0.01 0.02 -0.02 0.02 -0.02 -0.03 0.04 -0.03 -0.05 36 1 0.45 0.35 -0.17 -0.13 -0.11 0.06 -0.01 0.00 0.01 37 1 0.11 0.12 0.00 -0.03 -0.04 -0.01 0.07 0.02 -0.02 38 1 -0.43 -0.05 0.18 -0.28 0.38 -0.09 -0.19 0.17 -0.02 39 1 0.16 0.10 -0.01 0.17 0.10 0.00 0.28 0.17 0.00 40 1 -0.08 -0.02 0.00 0.14 0.10 0.02 0.16 0.13 0.03 41 1 0.02 -0.17 0.10 0.04 -0.21 0.14 -0.08 0.27 -0.22 42 1 -0.01 0.04 -0.02 0.08 -0.27 0.17 -0.04 0.18 -0.11 43 1 -0.04 0.00 0.04 -0.06 0.05 -0.02 -0.17 0.09 0.01 44 1 0.12 -0.07 0.01 0.32 -0.19 0.01 -0.37 0.23 -0.01 45 1 -0.07 -0.04 0.06 0.28 0.12 -0.20 -0.16 -0.01 0.14 46 1 0.17 0.06 -0.13 0.12 0.00 -0.07 -0.11 -0.02 0.06 47 1 -0.02 0.00 -0.04 0.06 -0.04 0.03 0.00 0.04 0.03 48 1 -0.01 0.03 0.00 0.01 0.00 -0.02 -0.06 0.03 0.03 49 1 -0.01 -0.01 0.02 0.06 0.05 0.03 -0.01 0.02 0.08 50 1 0.03 -0.02 0.03 0.00 0.00 0.00 0.02 -0.01 0.02 51 1 0.03 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.02 52 1 -0.01 0.01 0.04 0.00 0.01 0.00 0.00 0.00 0.01 53 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1380.5721 1386.9363 1396.8296 Red. masses -- 1.4297 1.4231 1.3492 Frc consts -- 1.6055 1.6129 1.5510 IR Inten -- 13.7345 6.7738 3.5312 Dip. str. -- 39.6882 19.4844 10.0853 Rot. str. -- -14.0622 17.5197 -2.5637 E-M angle -- 116.2568 58.2649 96.4557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.05 3 6 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.02 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.04 0.02 10 6 0.02 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 11 6 0.08 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.06 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 0.05 0.01 0.06 0.02 -0.02 -0.01 0.01 0.00 0.01 14 6 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 15 6 -0.01 0.00 0.03 0.02 -0.12 0.06 0.00 0.00 -0.01 16 6 0.08 -0.04 -0.02 -0.04 0.09 -0.01 -0.03 0.01 0.00 17 6 -0.05 -0.01 0.00 -0.06 -0.04 0.06 0.01 0.00 0.00 18 6 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 19 8 0.01 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 16 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 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 -0.05 0.04 -0.02 0.00 0.00 0.00 -0.07 0.11 0.00 25 1 0.00 0.01 -0.04 -0.01 0.01 0.00 -0.06 0.06 0.01 26 1 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.06 0.02 -0.04 27 1 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.05 0.06 -0.10 28 1 -0.14 -0.35 0.01 0.01 0.02 0.00 -0.04 -0.05 0.04 29 1 0.05 0.01 0.02 0.02 0.01 0.00 0.67 0.10 0.29 30 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.13 -0.06 -0.05 31 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.13 0.04 32 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.13 -0.07 0.03 33 1 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.10 -0.20 34 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.13 -0.14 -0.07 35 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.13 -0.07 -0.07 36 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.27 -0.18 0.12 37 1 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.02 -0.13 -0.02 38 1 -0.39 0.43 -0.08 -0.09 0.05 0.00 0.03 -0.02 0.01 39 1 -0.32 -0.19 0.01 0.01 0.00 0.00 -0.04 -0.01 -0.01 40 1 -0.08 -0.13 -0.03 -0.01 0.00 0.00 -0.03 -0.01 0.00 41 1 -0.07 0.16 -0.14 0.01 0.29 -0.15 0.01 -0.05 0.04 42 1 0.03 -0.05 0.04 -0.07 0.49 -0.30 -0.01 0.00 0.00 43 1 -0.33 0.19 -0.01 0.29 -0.20 0.04 0.11 -0.05 -0.01 44 1 -0.15 0.10 -0.01 0.11 -0.05 -0.16 0.05 -0.03 0.00 45 1 0.11 0.13 -0.04 0.39 0.16 -0.25 0.01 -0.02 -0.02 46 1 0.07 0.01 -0.06 0.19 0.14 -0.17 -0.09 -0.04 0.07 47 1 0.06 -0.01 0.06 0.04 -0.07 -0.04 -0.01 0.04 0.04 48 1 0.00 -0.03 -0.01 0.05 -0.03 -0.03 -0.03 0.00 0.02 49 1 0.04 0.06 0.07 0.02 0.00 -0.06 -0.02 0.00 0.04 50 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.00 0.00 -0.01 51 1 0.01 -0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.01 52 1 0.00 0.00 0.01 0.00 0.01 0.03 0.01 0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 103 104 105 A A A Frequencies -- 1406.8943 1418.9427 1430.1958 Red. masses -- 1.3668 1.2832 1.2136 Frc consts -- 1.5940 1.5222 1.4625 IR Inten -- 3.1199 2.0445 9.2526 Dip. str. -- 8.8469 5.7482 25.8093 Rot. str. -- -14.8676 -2.2438 -7.8993 E-M angle -- 120.5054 101.7375 108.8948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.02 0.01 -0.03 -0.05 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.01 0.03 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.07 -0.07 -0.01 0.02 0.02 0.00 8 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.00 -0.01 -0.01 9 6 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 10 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 13 6 0.01 0.04 0.07 0.00 0.00 0.01 0.01 0.02 0.02 14 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.09 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 0.08 0.02 -0.04 0.01 0.00 0.00 0.04 0.01 -0.02 18 6 0.01 -0.03 -0.06 -0.01 0.00 0.01 -0.06 0.05 0.08 19 8 0.01 -0.01 -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 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.02 0.00 -0.05 0.02 -0.03 0.02 0.01 0.02 25 1 0.01 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.03 26 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 27 1 0.01 -0.01 0.02 -0.01 -0.01 -0.03 0.00 0.02 -0.01 28 1 -0.01 -0.04 -0.01 -0.02 0.02 0.05 0.02 0.01 -0.02 29 1 -0.12 -0.03 -0.05 0.30 0.05 0.13 0.03 0.03 0.00 30 1 0.02 0.01 0.01 0.31 0.24 0.18 -0.11 -0.07 -0.06 31 1 0.01 0.02 -0.01 0.17 0.41 -0.06 -0.06 -0.13 0.04 32 1 0.02 0.02 -0.01 0.33 0.16 -0.10 -0.10 -0.06 0.04 33 1 -0.01 -0.01 0.02 0.00 0.14 0.28 0.01 0.06 0.07 34 1 -0.03 0.02 0.01 -0.12 0.27 0.12 -0.02 0.05 0.02 35 1 0.00 0.00 0.01 -0.18 0.07 0.22 -0.06 0.03 0.04 36 1 0.07 0.04 -0.02 -0.07 -0.06 0.05 0.01 0.00 0.00 37 1 0.01 0.03 0.00 0.02 -0.05 -0.01 0.03 0.02 -0.01 38 1 -0.26 0.25 -0.03 -0.02 0.01 0.00 -0.13 0.14 -0.02 39 1 -0.08 -0.05 0.01 0.06 0.01 0.03 0.01 0.02 -0.02 40 1 0.03 -0.03 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 41 1 0.02 -0.09 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 42 1 -0.08 0.14 -0.07 0.00 0.00 0.00 -0.04 0.01 0.00 43 1 0.41 -0.20 -0.04 0.03 -0.01 0.00 0.10 -0.04 -0.02 44 1 0.05 -0.05 0.01 0.00 0.00 0.01 -0.04 0.02 0.03 45 1 -0.05 -0.07 0.02 -0.01 0.00 0.00 -0.08 -0.01 0.08 46 1 -0.47 -0.18 0.34 -0.05 -0.02 0.03 -0.23 -0.06 0.15 47 1 0.02 0.14 0.21 -0.01 -0.03 -0.05 0.12 -0.36 -0.25 48 1 -0.18 0.06 0.10 0.06 0.00 -0.05 0.42 -0.20 -0.26 49 1 0.01 0.09 0.21 0.00 -0.01 -0.03 0.15 -0.07 -0.48 50 1 0.01 -0.01 0.01 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 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 53 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 106 107 108 A A A Frequencies -- 1436.7085 1477.5081 1486.6556 Red. masses -- 1.2087 1.0796 1.0855 Frc consts -- 1.4700 1.3886 1.4136 IR Inten -- 9.6483 6.8047 6.7958 Dip. str. -- 26.7910 18.3734 18.2364 Rot. str. -- 1.6379 6.6909 1.0100 E-M angle -- 86.9056 76.6332 85.5126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.06 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.04 0.06 0.08 0.00 0.00 0.00 -0.02 0.00 0.00 9 6 -0.01 -0.01 0.00 0.01 -0.01 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 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 0.06 -0.01 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 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 16 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 -0.03 0.01 0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 24 1 -0.05 0.00 -0.02 0.00 0.00 0.01 -0.08 -0.06 -0.08 25 1 0.02 0.01 -0.04 0.00 0.00 0.01 0.04 0.03 -0.11 26 1 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.09 0.02 0.02 27 1 0.00 -0.04 0.03 0.00 -0.02 0.01 0.00 0.10 0.02 28 1 -0.04 -0.05 0.04 0.00 0.00 0.00 0.01 0.03 0.00 29 1 -0.09 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.02 30 1 0.29 0.16 0.14 0.00 0.00 0.00 -0.05 0.12 0.05 31 1 0.14 0.31 -0.10 0.00 0.00 0.00 -0.02 -0.08 -0.01 32 1 0.25 0.14 -0.07 0.00 0.00 0.00 -0.05 0.08 -0.12 33 1 0.01 -0.17 -0.41 0.00 0.00 0.00 0.01 -0.04 -0.16 34 1 0.21 -0.36 -0.15 0.00 0.00 0.00 0.22 0.09 0.05 35 1 0.23 -0.10 -0.27 0.00 0.00 0.00 0.06 -0.07 0.17 36 1 0.04 0.02 -0.01 -0.04 0.04 -0.06 0.01 0.01 -0.01 37 1 -0.01 0.01 0.00 -0.04 0.07 0.04 0.00 0.01 0.00 38 1 -0.03 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 39 1 -0.03 0.03 -0.05 0.00 0.00 0.00 0.18 -0.36 0.44 40 1 -0.06 0.03 0.03 0.00 0.00 0.00 0.28 -0.43 -0.28 41 1 0.00 -0.01 0.00 -0.03 -0.02 -0.04 0.05 0.05 0.07 42 1 -0.01 0.00 0.00 -0.05 0.01 0.01 0.10 0.00 -0.04 43 1 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.03 0.02 44 1 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.03 45 1 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 -0.07 -0.05 46 1 -0.05 -0.01 0.03 -0.01 0.02 -0.01 0.06 -0.06 0.03 47 1 0.06 -0.11 -0.04 0.00 0.00 0.00 0.09 -0.08 0.04 48 1 0.10 -0.08 -0.04 0.00 0.00 0.00 -0.04 -0.01 0.03 49 1 0.06 -0.02 -0.16 0.00 0.00 0.00 0.10 0.04 -0.07 50 1 0.00 0.00 0.00 0.42 0.11 -0.26 0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.04 -0.38 -0.36 0.00 -0.01 -0.01 52 1 0.00 0.00 0.00 0.24 0.34 -0.19 0.01 0.01 -0.01 53 1 0.00 0.00 0.00 -0.32 0.27 -0.21 -0.01 0.01 -0.01 109 110 111 A A A Frequencies -- 1488.3482 1489.8470 1493.7280 Red. masses -- 1.0906 1.1007 1.0613 Frc consts -- 1.4234 1.4395 1.3952 IR Inten -- 2.1270 1.4869 2.3266 Dip. str. -- 5.7013 3.9816 6.2138 Rot. str. -- 4.8099 -1.0928 0.1383 E-M angle -- 59.4602 112.1336 89.2197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 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 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 -0.01 0.04 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 -0.02 0.02 -0.02 -0.05 0.00 0.00 0.00 23 6 0.01 -0.02 0.02 0.01 -0.04 0.04 0.00 0.00 0.00 24 1 0.03 0.02 0.03 0.00 0.00 0.00 -0.13 -0.15 -0.14 25 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.08 0.05 -0.22 26 1 0.03 -0.01 -0.01 0.02 0.00 0.00 -0.35 0.07 0.09 27 1 0.00 -0.04 0.00 0.00 -0.02 0.01 0.00 0.40 0.04 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 29 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 -0.03 -0.02 -0.01 0.01 0.00 0.15 0.11 0.09 31 1 0.01 0.03 0.01 0.00 0.00 0.01 0.04 -0.17 -0.33 32 1 0.02 -0.02 0.03 0.00 0.00 0.00 -0.26 0.11 -0.21 33 1 0.00 0.01 0.03 0.00 0.00 -0.02 -0.12 -0.24 0.15 34 1 -0.05 -0.02 -0.01 0.02 0.01 0.01 -0.20 0.07 0.02 35 1 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.17 -0.11 0.00 36 1 -0.03 0.03 -0.04 -0.07 0.04 -0.08 0.04 -0.01 0.03 37 1 -0.02 0.05 0.03 -0.05 0.09 0.06 0.02 -0.04 -0.02 38 1 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 1 -0.04 0.06 -0.08 0.02 -0.03 0.04 -0.03 0.10 -0.12 40 1 -0.05 0.08 0.05 0.02 -0.04 -0.02 -0.07 0.12 0.08 41 1 0.24 0.26 0.33 -0.08 -0.10 -0.11 0.02 0.02 0.03 42 1 0.46 -0.03 -0.17 -0.16 0.01 0.06 0.04 0.00 -0.01 43 1 0.03 0.01 -0.02 -0.04 -0.06 0.04 -0.02 -0.03 0.02 44 1 -0.03 0.01 -0.03 0.03 0.02 0.08 0.01 0.01 0.03 45 1 -0.10 -0.29 -0.24 0.05 0.15 0.13 0.00 0.01 0.01 46 1 0.20 -0.29 0.15 -0.12 0.15 -0.07 0.00 0.01 -0.01 47 1 0.03 -0.06 -0.03 -0.01 0.03 0.01 0.03 0.03 0.07 48 1 0.00 0.07 -0.03 0.00 -0.03 0.01 -0.01 -0.10 0.06 49 1 0.07 0.05 0.01 -0.04 -0.03 -0.01 -0.03 -0.04 -0.07 50 1 -0.12 -0.04 0.07 -0.35 -0.11 0.21 -0.01 0.00 0.00 51 1 -0.01 0.11 0.12 -0.03 0.32 0.33 0.00 0.00 0.01 52 1 0.12 0.16 -0.09 0.24 0.31 -0.18 0.02 0.03 -0.02 53 1 -0.16 0.13 -0.12 -0.31 0.26 -0.22 -0.03 0.03 -0.02 112 113 114 A A A Frequencies -- 1495.3493 1498.9918 1504.5179 Red. masses -- 1.0812 1.0593 1.0734 Frc consts -- 1.4245 1.4024 1.4315 IR Inten -- 11.8965 9.2270 3.0190 Dip. str. -- 31.7383 24.5565 8.0052 Rot. str. -- 6.2651 2.4174 2.5547 E-M angle -- 56.2928 82.9893 57.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 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 -0.02 0.00 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.02 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 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 16 6 0.00 -0.02 0.07 0.00 0.00 -0.01 -0.01 -0.02 0.03 17 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 18 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 0.03 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 -0.03 -0.03 -0.16 -0.17 -0.17 -0.02 -0.02 -0.02 25 1 0.01 0.01 -0.04 0.10 0.06 -0.27 0.01 0.00 -0.02 26 1 -0.06 0.01 0.01 -0.19 0.04 0.04 0.12 -0.03 -0.03 27 1 0.00 0.07 0.01 0.00 0.21 0.02 0.00 -0.13 -0.01 28 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 0.00 29 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 30 1 0.00 0.03 0.01 -0.26 0.22 0.06 -0.15 0.13 0.04 31 1 0.00 -0.02 -0.02 -0.10 -0.07 0.27 -0.06 -0.04 0.14 32 1 -0.02 0.02 -0.03 0.15 0.13 -0.11 0.07 0.08 -0.08 33 1 0.01 0.01 -0.01 0.15 0.32 -0.19 -0.02 -0.06 -0.01 34 1 0.02 0.00 0.00 0.29 -0.06 -0.01 0.03 0.07 0.03 35 1 -0.01 0.00 0.01 -0.22 0.13 0.05 0.05 -0.05 0.08 36 1 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 38 1 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.04 0.02 0.00 39 1 0.00 0.00 0.00 -0.05 0.11 -0.13 0.03 0.02 -0.01 40 1 0.00 0.00 0.00 -0.07 0.13 0.08 0.00 0.01 0.01 41 1 -0.14 -0.15 -0.17 0.02 0.02 0.03 0.13 0.13 0.19 42 1 -0.25 0.04 0.08 0.04 -0.01 -0.01 0.27 -0.04 -0.08 43 1 0.21 0.46 -0.31 -0.01 -0.04 0.02 0.12 0.24 -0.17 44 1 -0.10 -0.17 -0.55 0.00 0.02 0.05 -0.05 -0.10 -0.28 45 1 -0.06 -0.17 -0.13 0.02 0.03 0.01 0.05 0.18 0.17 46 1 0.16 -0.16 0.06 -0.04 0.02 0.01 -0.16 0.18 -0.08 47 1 0.01 -0.05 -0.04 -0.13 0.02 -0.14 -0.05 0.20 0.15 48 1 -0.01 0.09 -0.04 0.06 0.15 -0.12 0.06 -0.37 0.14 49 1 0.07 0.05 0.03 -0.04 0.02 0.14 -0.28 -0.24 -0.16 50 1 -0.06 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 51 1 -0.01 0.06 0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 52 1 0.02 0.03 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 53 1 -0.03 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1507.5245 1511.2733 1514.5017 Red. masses -- 1.0704 1.0617 1.0629 Frc consts -- 1.4333 1.4287 1.4364 IR Inten -- 2.3397 6.3124 2.2681 Dip. str. -- 6.1916 16.6631 5.9744 Rot. str. -- -6.3469 -7.0193 6.0661 E-M angle -- 114.0124 119.3393 43.8578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 -0.02 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 7 6 0.02 -0.02 -0.01 -0.01 0.01 -0.02 0.00 0.01 0.03 8 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.02 0.02 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 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 17 6 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 18 6 0.00 0.01 -0.01 0.01 0.03 -0.01 0.02 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 16 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 -0.05 -0.05 -0.05 -0.02 -0.02 -0.02 0.09 0.09 0.09 25 1 0.03 0.02 -0.07 0.02 0.00 -0.04 -0.05 -0.03 0.14 26 1 0.24 -0.05 -0.06 -0.21 0.04 0.05 0.05 -0.01 -0.01 27 1 0.00 -0.27 -0.01 -0.01 0.23 0.00 0.01 -0.05 0.00 28 1 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.02 29 1 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.04 -0.02 -0.01 30 1 -0.28 0.27 0.09 -0.02 -0.18 -0.10 0.21 0.01 0.05 31 1 -0.11 -0.13 0.21 0.01 0.19 0.18 0.07 -0.11 -0.34 32 1 0.09 0.19 -0.20 0.19 -0.15 0.24 -0.28 0.02 -0.12 33 1 -0.09 -0.20 0.06 0.03 0.10 0.03 0.12 0.20 -0.22 34 1 -0.05 0.12 0.05 -0.08 -0.10 -0.05 0.35 0.05 0.05 35 1 0.16 -0.13 0.09 -0.10 0.09 -0.14 -0.14 0.05 0.22 36 1 -0.03 0.01 -0.02 0.15 -0.09 0.17 -0.06 0.04 -0.07 37 1 -0.01 0.03 0.02 0.10 -0.17 -0.11 -0.04 0.08 0.05 38 1 0.00 0.01 0.00 -0.01 0.02 0.00 -0.03 0.04 -0.01 39 1 -0.01 0.08 -0.09 0.03 -0.05 0.06 0.00 0.05 -0.05 40 1 -0.04 0.09 0.06 0.04 -0.06 -0.04 -0.03 0.03 0.02 41 1 -0.10 -0.10 -0.14 -0.05 -0.05 -0.08 -0.04 -0.03 -0.06 42 1 -0.20 0.04 0.06 -0.11 0.02 0.03 -0.07 0.02 0.02 43 1 -0.07 -0.13 0.10 -0.04 -0.06 0.05 -0.02 -0.05 0.04 44 1 0.03 0.05 0.15 0.02 0.02 0.06 0.02 0.02 0.05 45 1 -0.06 -0.21 -0.19 -0.04 -0.15 -0.14 -0.02 -0.12 -0.13 46 1 0.19 -0.21 0.08 0.15 -0.16 0.06 0.10 -0.15 0.07 47 1 0.08 0.00 0.11 0.01 0.15 0.19 -0.18 0.19 -0.02 48 1 -0.03 -0.13 0.09 0.02 -0.36 0.16 0.12 -0.19 -0.01 49 1 0.01 -0.03 -0.11 -0.21 -0.20 -0.18 -0.29 -0.20 -0.02 50 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.03 0.04 -0.02 -0.01 -0.01 0.01 53 1 0.01 0.00 0.01 -0.04 0.04 -0.03 0.01 -0.01 0.01 118 119 120 A A A Frequencies -- 1517.1205 1526.3099 1532.6784 Red. masses -- 1.0880 1.0810 1.0560 Frc consts -- 1.4754 1.4837 1.4615 IR Inten -- 6.2839 29.8426 7.6803 Dip. str. -- 16.5240 78.0011 19.9909 Rot. str. -- -9.7546 -5.7389 4.3868 E-M angle -- 126.7980 94.0167 83.9709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.02 -0.06 0.00 0.00 0.01 2 6 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 7 6 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 8 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 9 6 -0.06 0.04 -0.01 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 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 -0.01 0.00 18 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 -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 16 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 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 0.04 0.04 0.28 0.27 0.29 -0.03 -0.03 -0.03 25 1 -0.02 -0.03 0.08 -0.16 -0.11 0.45 0.02 0.02 -0.05 26 1 0.15 -0.04 -0.05 -0.31 0.06 0.08 0.05 -0.01 -0.01 27 1 -0.01 -0.16 -0.08 -0.01 0.34 0.02 0.00 -0.05 -0.01 28 1 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 29 1 -0.04 -0.02 -0.02 -0.05 0.00 -0.02 0.03 0.01 0.01 30 1 0.03 0.07 0.04 -0.15 0.13 0.04 0.07 -0.02 0.00 31 1 0.00 -0.09 -0.11 -0.04 0.03 0.18 0.02 -0.04 -0.10 32 1 -0.11 0.06 -0.10 0.16 0.10 -0.06 -0.09 -0.01 -0.02 33 1 0.00 -0.02 -0.05 -0.03 -0.11 -0.09 0.11 0.25 -0.09 34 1 0.08 0.04 0.02 0.14 0.13 0.07 0.17 -0.02 0.01 35 1 0.02 -0.03 0.08 0.10 -0.11 0.20 -0.21 0.13 0.07 36 1 0.42 -0.23 0.44 0.02 0.01 0.00 0.00 0.00 0.00 37 1 0.26 -0.46 -0.29 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 0.00 0.01 -0.02 0.00 0.04 -0.05 0.01 39 1 -0.01 0.01 -0.02 -0.02 0.06 -0.07 -0.04 0.09 -0.11 40 1 -0.01 0.01 0.01 -0.05 0.06 0.04 -0.06 0.10 0.06 41 1 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 42 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 45 1 0.01 0.03 0.02 0.00 0.02 0.02 -0.02 0.03 0.06 46 1 -0.03 0.03 -0.01 0.00 0.03 -0.02 0.00 0.07 -0.06 47 1 -0.02 -0.03 -0.06 0.08 -0.04 0.06 0.43 -0.17 0.39 48 1 0.01 0.10 -0.05 -0.06 0.01 0.04 -0.28 -0.14 0.30 49 1 0.04 0.04 0.06 0.08 0.05 -0.02 0.32 0.14 -0.21 50 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.07 0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.10 0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1538.4301 1729.8486 1741.5148 Red. masses -- 1.0570 8.8536 9.0152 Frc consts -- 1.4740 15.6094 16.1094 IR Inten -- 4.5017 84.4868 89.1302 Dip. str. -- 11.6737 194.8446 204.1762 Rot. str. -- -17.5393 -45.7465 56.0417 E-M angle -- 137.6509 98.5701 79.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.02 -0.04 3 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 4 6 0.01 0.00 0.00 -0.28 -0.10 -0.29 0.28 0.10 0.31 5 6 0.01 0.00 0.00 0.30 0.09 0.25 -0.31 -0.10 -0.26 6 6 -0.03 0.02 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 7 6 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.01 9 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.05 0.01 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 11 6 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.22 0.22 0.37 -0.22 0.21 0.37 13 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.15 -0.14 -0.25 0.15 -0.14 -0.24 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.11 -0.13 -0.12 -0.06 -0.05 -0.05 -0.04 -0.03 -0.04 25 1 0.07 0.05 -0.20 0.04 0.00 -0.06 0.02 -0.01 -0.05 26 1 0.01 0.00 0.00 0.04 0.00 0.06 0.05 -0.03 -0.09 27 1 0.00 -0.01 0.01 -0.02 -0.13 -0.16 0.03 -0.01 0.15 28 1 -0.01 -0.01 0.03 0.00 -0.04 0.00 -0.03 -0.06 0.01 29 1 -0.04 0.00 -0.02 -0.37 0.07 0.00 0.37 -0.06 -0.01 30 1 0.07 -0.30 -0.14 -0.02 -0.01 -0.01 0.02 -0.01 0.00 31 1 0.05 0.20 0.06 0.00 -0.01 0.00 0.00 0.01 -0.01 32 1 0.08 -0.23 0.29 -0.01 -0.01 0.00 0.00 0.00 0.01 33 1 -0.06 -0.23 -0.18 0.00 0.03 0.04 0.00 -0.04 -0.04 34 1 0.27 0.31 0.17 0.01 0.00 -0.01 -0.01 0.01 0.01 35 1 0.20 -0.22 0.43 0.00 -0.01 0.00 0.01 0.00 0.00 36 1 0.02 0.00 0.00 0.17 0.00 0.05 -0.16 -0.04 -0.01 37 1 0.00 0.00 0.00 -0.14 -0.07 0.01 0.16 0.02 -0.03 38 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.04 -0.06 0.03 39 1 -0.02 0.10 -0.10 0.19 0.01 0.04 0.17 0.01 0.03 40 1 -0.05 0.10 0.06 -0.07 0.02 0.01 -0.10 0.01 0.02 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.05 0.03 -0.03 0.05 0.02 -0.02 44 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.02 -0.04 45 1 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 46 1 -0.01 0.00 0.00 0.02 0.04 -0.04 0.03 0.05 -0.04 47 1 0.00 -0.01 -0.02 -0.01 0.02 0.01 -0.01 0.00 0.00 48 1 0.00 0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 49 1 0.03 0.02 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3015.5903 3027.0234 3032.7009 Red. masses -- 1.0696 1.0617 1.0834 Frc consts -- 5.7308 5.7316 5.8706 IR Inten -- 27.4432 30.0545 30.4579 Dip. str. -- 36.3053 39.6097 40.0661 Rot. str. -- 6.9977 -3.9686 27.3521 E-M angle -- 86.5288 92.8617 49.3637 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 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.03 -0.03 -0.07 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 -0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 -0.01 0.06 0.02 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 16 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 6 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 0.02 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 37 1 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.03 -0.11 38 1 -0.04 -0.06 -0.11 0.05 0.07 0.14 0.31 0.41 0.81 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 41 1 0.21 -0.07 -0.15 -0.02 0.01 0.01 0.04 -0.01 -0.03 42 1 0.26 0.48 0.77 -0.02 -0.03 -0.05 0.04 0.07 0.11 43 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 44 1 -0.04 -0.06 0.02 0.10 0.17 -0.06 -0.03 -0.05 0.02 45 1 0.03 -0.03 0.03 0.38 -0.34 0.33 -0.06 0.06 -0.05 46 1 -0.03 -0.05 -0.07 -0.25 -0.39 -0.57 0.03 0.05 0.08 47 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.02 -0.01 48 1 0.01 0.00 0.01 0.04 0.02 0.04 -0.07 -0.03 -0.07 49 1 0.00 0.00 0.00 -0.03 0.05 -0.02 0.03 -0.04 0.02 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 -- 3040.8235 3042.1801 3046.2049 Red. masses -- 1.0652 1.0484 1.0761 Frc consts -- 5.8033 5.7170 5.8833 IR Inten -- 16.4117 49.1614 22.0720 Dip. str. -- 21.5313 64.4683 28.9061 Rot. str. -- -12.1212 23.9670 -21.0028 E-M angle -- 118.0600 68.9407 120.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.02 -0.03 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 0.02 0.01 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -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 0.01 -0.02 0.02 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 0.00 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 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 25 1 -0.07 -0.06 -0.03 -0.04 -0.04 -0.02 -0.09 -0.07 -0.04 26 1 0.21 0.82 -0.03 0.11 0.45 -0.02 -0.01 -0.04 0.00 27 1 -0.17 -0.03 0.04 -0.09 -0.02 0.02 0.02 0.00 0.00 28 1 0.07 -0.02 0.03 -0.11 0.04 -0.04 0.73 -0.25 0.31 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.11 0.24 0.05 0.20 -0.43 0.00 0.00 -0.01 31 1 -0.29 0.13 -0.10 0.51 -0.23 0.17 -0.01 0.00 0.00 32 1 0.05 -0.12 -0.11 -0.08 0.19 0.18 0.00 0.01 0.01 33 1 0.08 -0.03 0.02 -0.21 0.07 -0.05 -0.25 0.09 -0.06 34 1 0.00 0.04 -0.08 -0.01 -0.11 0.19 -0.01 -0.13 0.23 35 1 -0.03 -0.03 0.00 0.06 0.07 0.01 0.07 0.09 0.01 36 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 39 1 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.06 0.08 40 1 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.03 0.14 -0.30 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 48 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 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 0.00 130 131 132 A A A Frequencies -- 3049.8949 3051.4370 3054.6409 Red. masses -- 1.0469 1.0656 1.0475 Frc consts -- 5.7376 5.8459 5.7587 IR Inten -- 89.2423 49.8041 66.7484 Dip. str. -- 116.7329 65.1130 87.1742 Rot. str. -- -38.5834 0.5160 40.6086 E-M angle -- 108.9012 89.2659 35.4962 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 -0.02 0.01 -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 0.00 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.01 0.03 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 -0.01 11 6 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.05 -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 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.05 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.24 -0.08 0.11 -0.03 0.01 -0.01 0.04 -0.01 0.02 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.02 0.09 -0.20 0.00 0.00 0.00 0.00 0.00 0.01 31 1 0.24 -0.11 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 -0.04 0.10 0.09 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.52 -0.19 0.13 0.00 0.00 0.00 -0.03 0.01 -0.01 34 1 0.02 0.28 -0.49 0.00 0.00 0.00 0.00 -0.02 0.04 35 1 -0.16 -0.20 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.04 38 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.04 0.08 39 1 -0.03 0.05 0.06 0.00 0.00 0.00 0.01 -0.03 -0.03 40 1 -0.02 0.10 -0.20 0.00 0.00 0.00 0.01 -0.03 0.06 41 1 0.00 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 42 1 0.00 0.00 0.00 0.03 0.05 0.08 0.01 0.02 0.03 43 1 0.00 -0.01 -0.01 -0.12 -0.19 -0.30 -0.04 -0.07 -0.10 44 1 0.01 0.02 -0.01 0.41 0.68 -0.23 0.13 0.21 -0.07 45 1 0.00 0.00 0.00 0.03 -0.03 0.03 -0.06 0.05 -0.05 46 1 0.01 0.01 0.01 0.07 0.13 0.18 0.05 0.07 0.10 47 1 -0.01 -0.01 0.01 0.05 0.05 -0.03 -0.15 -0.15 0.10 48 1 0.03 0.01 0.03 -0.14 -0.07 -0.15 0.40 0.19 0.42 49 1 -0.02 0.02 -0.01 0.11 -0.17 0.08 -0.34 0.51 -0.23 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 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 0.00 133 134 135 A A A Frequencies -- 3062.1744 3063.4670 3066.7765 Red. masses -- 1.0570 1.0725 1.1016 Frc consts -- 5.8394 5.9304 6.1045 IR Inten -- 33.7483 38.5146 59.3352 Dip. str. -- 43.9673 50.1556 77.1858 Rot. str. -- -27.5818 -22.2136 -23.2622 E-M angle -- 109.0330 103.6724 96.0276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.01 -0.01 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 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.04 -0.05 0.00 -0.01 0.01 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 0.00 0.00 0.00 -0.01 -0.02 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 0.06 -0.01 0.07 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.04 0.03 -0.05 -0.01 0.00 0.01 25 1 0.00 0.00 0.00 -0.10 -0.08 -0.05 0.02 0.01 0.01 26 1 0.00 0.00 0.00 0.00 -0.01 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 0.33 -0.11 0.14 -0.05 0.02 -0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.06 -0.02 0.02 -0.01 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 0.00 0.01 35 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 37 1 0.00 0.00 0.00 0.02 -0.01 0.04 -0.01 0.01 -0.02 38 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 39 1 0.00 0.01 0.01 0.08 -0.14 -0.18 -0.01 0.03 0.03 40 1 0.00 0.01 -0.02 0.09 -0.37 0.76 -0.02 0.06 -0.13 41 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 1 0.00 0.01 0.01 0.00 0.01 0.01 0.02 0.02 0.04 44 1 0.00 -0.01 0.00 0.01 0.02 -0.01 0.10 0.17 -0.06 45 1 0.00 0.00 0.00 -0.07 0.06 -0.06 -0.47 0.45 -0.40 46 1 0.00 -0.01 -0.01 -0.04 -0.06 -0.08 -0.18 -0.32 -0.44 47 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 48 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.01 0.01 0.01 49 1 0.00 -0.01 0.00 0.03 -0.05 0.02 0.03 -0.05 0.02 50 1 0.10 0.58 0.34 0.00 0.01 0.01 0.00 -0.01 0.00 51 1 -0.57 -0.32 0.21 -0.01 -0.01 0.00 0.00 0.00 0.00 52 1 0.20 -0.09 0.06 0.01 0.00 0.00 -0.02 0.01 -0.01 53 1 -0.11 -0.07 0.04 -0.01 0.00 0.00 0.02 0.01 -0.01 136 137 138 A A A Frequencies -- 3069.1055 3070.7469 3086.5243 Red. masses -- 1.0647 1.0581 1.0687 Frc consts -- 5.9091 5.8786 5.9988 IR Inten -- 40.9000 33.6980 94.8928 Dip. str. -- 53.1642 43.7792 122.6510 Rot. str. -- -31.5715 2.4139 43.8160 E-M angle -- 116.1277 88.9284 55.8253 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 -0.04 -0.03 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 -0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.04 -0.04 0.00 -0.01 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 -0.01 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 0.00 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 16 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 -0.02 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 24 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 -0.14 0.26 25 1 0.02 0.02 0.01 0.00 0.00 0.00 0.64 0.54 0.31 26 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.10 -0.01 27 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 28 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.17 -0.06 0.07 29 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.04 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 33 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 34 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 36 1 0.10 -0.29 -0.30 -0.02 0.05 0.05 0.00 0.01 0.01 37 1 0.36 -0.22 0.77 -0.04 0.02 -0.08 -0.01 0.01 -0.02 38 1 0.04 0.05 0.09 -0.01 -0.01 -0.01 0.00 0.00 -0.01 39 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.01 -0.04 0.08 41 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 42 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 1 -0.02 0.02 -0.01 -0.01 0.01 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 50 1 0.00 -0.01 -0.01 -0.02 -0.10 -0.06 0.00 0.00 0.00 51 1 0.02 0.01 -0.01 0.20 0.11 -0.08 0.00 0.00 0.00 52 1 0.07 -0.03 0.02 0.58 -0.26 0.19 0.00 0.00 0.00 53 1 -0.06 -0.05 0.02 -0.53 -0.38 0.20 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3098.7349 3102.6988 3108.2212 Red. masses -- 1.0945 1.1023 1.1016 Frc consts -- 6.1920 6.2519 6.2706 IR Inten -- 36.0404 1.4000 66.8942 Dip. str. -- 46.3994 1.8001 85.8587 Rot. str. -- 0.5344 16.8022 -18.5787 E-M angle -- 89.7868 42.6145 92.3511 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 0.02 -0.03 0.04 -0.03 0.04 -0.05 8 6 0.00 0.00 0.00 -0.04 0.04 -0.05 -0.03 0.03 -0.04 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 -0.06 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 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 0.01 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 16 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 6 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 29 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.06 0.19 -0.42 -0.08 -0.25 0.54 31 1 0.00 0.00 0.00 -0.34 0.15 -0.10 0.45 -0.19 0.14 32 1 0.00 0.00 0.00 -0.01 0.02 0.04 0.01 -0.02 -0.04 33 1 0.00 0.00 0.00 0.52 -0.17 0.11 0.39 -0.13 0.08 34 1 0.00 0.00 0.00 -0.03 -0.27 0.49 -0.02 -0.21 0.37 35 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 37 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 1 0.79 -0.22 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.08 -0.12 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.04 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.07 0.12 -0.05 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 0.01 0.01 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 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.02 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 0.00 142 143 144 A A A Frequencies -- 3110.0754 3116.1373 3117.5754 Red. masses -- 1.1018 1.1082 1.0971 Frc consts -- 6.2789 6.3403 6.2824 IR Inten -- 48.0045 3.5397 30.6208 Dip. str. -- 61.5770 4.5317 39.1838 Rot. str. -- -20.0580 -6.5552 12.9849 E-M angle -- 94.6781 102.9060 84.4078 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 0.00 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 -0.01 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 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 6 -0.07 0.02 -0.06 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 16 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 -0.05 -0.07 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.04 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 -0.01 -0.01 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 0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 -0.01 0.01 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 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.02 -0.02 -0.01 0.03 0.03 0.01 -0.02 -0.02 37 1 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 38 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 39 1 -0.03 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 0.04 0.07 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.09 43 1 -0.02 -0.03 -0.06 -0.01 -0.02 -0.03 0.27 0.44 0.74 44 1 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.16 0.27 -0.11 45 1 0.02 -0.02 0.02 0.00 0.00 0.00 0.04 -0.03 0.03 46 1 0.01 0.02 0.03 0.00 0.00 -0.01 0.04 0.07 0.10 47 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.46 0.25 0.49 0.00 0.00 0.00 0.03 0.02 0.04 49 1 0.33 -0.53 0.23 0.00 0.00 0.00 0.02 -0.03 0.01 50 1 0.00 0.00 0.00 0.08 0.56 0.34 0.00 0.02 0.01 51 1 0.00 0.00 0.00 0.48 0.26 -0.18 0.03 0.01 -0.01 52 1 0.00 0.00 0.00 -0.33 0.16 -0.11 -0.02 0.01 -0.01 53 1 0.00 0.00 0.00 -0.20 -0.16 0.08 -0.01 -0.01 0.01 145 146 147 A A A Frequencies -- 3125.8031 3132.2879 3145.3188 Red. masses -- 1.0981 1.1092 1.0954 Frc consts -- 6.3216 6.4119 6.3849 IR Inten -- 3.9613 25.2929 18.2154 Dip. str. -- 5.0557 32.2140 23.1037 Rot. str. -- -3.0796 32.8667 6.5275 E-M angle -- 120.3484 80.3150 87.5675 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 0.04 0.03 -0.04 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.04 -0.08 0.00 0.01 0.01 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.01 0.00 0.03 0.03 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.08 0.01 0.00 0.00 0.00 0.00 24 1 -0.03 -0.02 0.04 0.01 0.01 -0.01 -0.34 -0.23 0.48 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.10 -0.07 26 1 0.01 0.05 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 27 1 0.20 0.02 -0.05 -0.05 0.00 0.01 0.49 0.04 -0.12 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.06 -0.08 -0.14 -0.01 0.02 0.03 -0.01 0.02 0.03 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.12 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.04 -0.04 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.35 0.32 33 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 36 1 -0.22 0.59 0.57 0.04 -0.10 -0.09 0.04 -0.10 -0.09 37 1 0.17 -0.11 0.34 -0.03 0.02 -0.06 -0.02 0.01 -0.04 38 1 0.02 0.03 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.05 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.01 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 0.00 0.00 47 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.07 -0.04 -0.03 -0.24 -0.15 0.00 0.00 0.00 51 1 -0.08 -0.04 0.03 -0.29 -0.16 0.11 0.00 0.00 0.00 52 1 -0.08 0.04 -0.03 -0.50 0.24 -0.17 -0.01 0.00 0.00 53 1 -0.06 -0.05 0.02 -0.49 -0.38 0.20 -0.01 -0.01 0.00 148 149 150 A A A Frequencies -- 3147.4142 3149.9077 3156.0187 Red. masses -- 1.0958 1.0935 1.0964 Frc consts -- 6.3956 6.3923 6.4345 IR Inten -- 25.9126 28.9164 9.8959 Dip. str. -- 32.8446 36.6230 12.5090 Rot. str. -- -20.6199 -17.4843 -2.6041 E-M angle -- 96.6945 99.7600 93.4273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.03 0.03 2 6 0.04 0.01 -0.01 -0.01 0.00 0.00 -0.06 -0.02 0.01 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 0.03 -0.04 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.04 -0.07 0.00 0.00 0.01 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 0.00 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 0.01 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 16 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.13 0.09 -0.18 0.00 0.00 0.00 0.34 0.23 -0.49 25 1 0.10 0.09 0.05 0.00 0.00 0.00 0.20 0.17 0.11 26 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.03 0.14 0.00 27 1 -0.45 -0.04 0.11 0.06 0.01 -0.02 0.64 0.05 -0.15 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 29 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.02 0.02 0.04 30 1 -0.02 -0.10 0.19 0.00 -0.01 0.03 0.00 -0.02 0.04 31 1 -0.16 0.07 -0.06 -0.01 0.00 -0.01 -0.03 0.01 -0.01 32 1 -0.21 0.55 0.50 -0.02 0.05 0.04 -0.04 0.11 0.10 33 1 -0.01 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.13 -0.17 -0.02 0.00 0.00 0.00 36 1 -0.03 0.08 0.08 0.00 -0.01 -0.01 0.03 -0.08 -0.08 37 1 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 -0.03 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 39 1 0.01 -0.02 -0.02 -0.30 0.58 0.66 0.02 -0.04 -0.04 40 1 0.00 0.01 -0.01 0.03 -0.12 0.22 0.00 0.01 -0.02 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.04 0.06 -0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3170.8948 3171.5771 3211.7595 Red. masses -- 1.0882 1.0934 1.0908 Frc consts -- 6.4463 6.4798 6.6296 IR Inten -- 28.3443 40.4497 25.2837 Dip. str. -- 35.6608 50.8800 31.4054 Rot. str. -- 14.5140 5.0290 -1.2307 E-M angle -- 80.1756 88.6353 90.8985 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 0.03 -0.04 -0.07 0.00 -0.01 -0.01 0.00 0.01 0.01 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 0.00 -0.06 -0.06 0.00 0.01 0.01 0.00 9 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.06 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 16 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 6 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 -0.01 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.03 0.00 0.01 0.00 0.00 0.00 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 -0.35 0.43 0.77 -0.05 0.06 0.12 0.06 -0.09 -0.14 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.01 0.00 0.16 -0.07 0.04 -0.01 0.01 0.00 34 1 0.00 -0.02 0.04 -0.01 0.08 -0.16 0.00 -0.01 0.02 35 1 -0.09 -0.12 -0.02 0.55 0.72 0.10 -0.07 -0.08 -0.01 36 1 -0.04 0.11 0.10 -0.01 0.01 0.01 0.00 -0.01 -0.01 37 1 0.04 -0.02 0.08 0.01 0.00 0.01 0.00 0.00 -0.01 38 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 -0.02 -0.02 -0.07 0.14 0.15 0.00 -0.01 -0.01 40 1 0.00 0.00 -0.01 0.01 -0.02 0.04 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 47 1 0.09 0.09 -0.06 0.08 0.08 -0.06 0.61 0.60 -0.42 48 1 0.02 0.01 0.02 0.01 0.01 0.02 0.09 0.04 0.11 49 1 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.10 0.12 -0.06 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 16 and mass 31.97207 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 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 -- 4315.48387******************** X 0.99995 0.00525 -0.00848 Y -0.00500 0.99958 0.02848 Z 0.00863 -0.02844 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02007 0.00855 0.00780 Rotational constants (GHZ): 0.41820 0.17823 0.16245 Zero-point vibrational energy 1228427.7 (Joules/Mol) 293.60127 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.38 89.70 132.09 145.93 195.89 (Kelvin) 232.52 253.47 262.87 283.21 293.02 333.47 344.71 375.35 384.01 398.68 415.26 417.22 422.75 440.96 459.92 492.50 511.48 529.26 547.21 553.21 572.61 599.24 610.19 644.24 667.00 677.65 707.49 735.55 749.06 763.94 810.40 831.58 858.89 925.31 935.59 976.87 982.48 992.17 1048.18 1080.84 1128.82 1157.71 1166.36 1217.68 1260.50 1270.31 1275.56 1282.49 1327.10 1328.31 1343.85 1348.04 1368.78 1387.89 1394.47 1401.83 1405.91 1427.76 1433.02 1461.56 1477.59 1486.05 1500.14 1517.52 1533.81 1553.81 1571.95 1591.30 1610.20 1626.88 1643.14 1664.92 1680.96 1689.47 1691.69 1716.69 1726.33 1759.03 1767.70 1799.57 1805.82 1818.12 1833.24 1842.32 1850.15 1884.86 1891.09 1904.93 1908.90 1918.23 1935.30 1953.98 1970.36 1973.69 1986.33 1995.49 2009.72 2024.20 2041.54 2057.73 2067.10 2125.80 2138.96 2141.40 2143.55 2149.14 2151.47 2156.71 2164.66 2168.99 2174.38 2179.03 2182.80 2196.02 2205.18 2213.46 2488.86 2505.65 4338.76 4355.21 4363.37 4375.06 4377.01 4382.80 4388.11 4390.33 4394.94 4405.78 4407.64 4412.40 4415.75 4418.11 4440.81 4458.38 4464.09 4472.03 4474.70 4483.42 4485.49 4497.33 4506.66 4525.41 4528.42 4532.01 4540.80 4562.20 4563.19 4621.00 Zero-point correction= 0.467883 (Hartree/Particle) Thermal correction to Energy= 0.489292 Thermal correction to Enthalpy= 0.490236 Thermal correction to Gibbs Free Energy= 0.421128 Sum of electronic and zero-point Energies= -1651.417439 Sum of electronic and thermal Energies= -1651.396030 Sum of electronic and thermal Enthalpies= -1651.395086 Sum of electronic and thermal Free Energies= -1651.464194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.036 90.979 145.451 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.539 Vibrational 305.258 85.018 67.458 Vibration 1 0.595 1.978 4.861 Vibration 2 0.597 1.972 4.382 Vibration 3 0.602 1.955 3.621 Vibration 4 0.604 1.948 3.427 Vibration 5 0.614 1.917 2.857 Vibration 6 0.622 1.889 2.531 Vibration 7 0.628 1.872 2.369 Vibration 8 0.630 1.863 2.301 Vibration 9 0.636 1.844 2.162 Vibration 10 0.639 1.835 2.100 Vibration 11 0.653 1.792 1.865 Vibration 12 0.657 1.780 1.806 Vibration 13 0.669 1.744 1.656 Vibration 14 0.672 1.734 1.616 Vibration 15 0.678 1.716 1.552 Vibration 16 0.685 1.695 1.482 Vibration 17 0.686 1.692 1.474 Vibration 18 0.689 1.685 1.452 Vibration 19 0.697 1.661 1.381 Vibration 20 0.706 1.636 1.312 Vibration 21 0.721 1.591 1.201 Vibration 22 0.731 1.564 1.142 Vibration 23 0.740 1.538 1.089 Vibration 24 0.750 1.512 1.038 Vibration 25 0.753 1.503 1.021 Vibration 26 0.764 1.474 0.970 Vibration 27 0.780 1.434 0.904 Vibration 28 0.786 1.418 0.878 Vibration 29 0.807 1.366 0.803 Vibration 30 0.821 1.331 0.756 Vibration 31 0.828 1.314 0.735 Vibration 32 0.847 1.268 0.679 Vibration 33 0.866 1.225 0.631 Vibration 34 0.876 1.204 0.609 Vibration 35 0.886 1.181 0.585 Vibration 36 0.919 1.111 0.517 Vibration 37 0.935 1.079 0.489 Vibration 38 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.197199-193 -193.705096 -446.022466 Total V=0 0.320534D+22 21.505875 49.519106 Vib (Bot) 0.970747-209 -209.012894 -481.269973 Vib (Bot) 1 0.422661D+01 0.625992 1.441400 Vib (Bot) 2 0.331149D+01 0.520023 1.197398 Vib (Bot) 3 0.223879D+01 0.350013 0.805935 Vib (Bot) 4 0.202284D+01 0.305961 0.704502 Vib (Bot) 5 0.149498D+01 0.174634 0.402111 Vib (Bot) 6 0.125032D+01 0.097022 0.223401 Vib (Bot) 7 0.114158D+01 0.057507 0.132415 Vib (Bot) 8 0.109831D+01 0.040726 0.093774 Vib (Bot) 9 0.101419D+01 0.006119 0.014090 Vib (Bot) 10 0.977681D+00 -0.009803 -0.022571 Vib (Bot) 11 0.849120D+00 -0.071031 -0.163554 Vib (Bot) 12 0.818574D+00 -0.086942 -0.200191 Vib (Bot) 13 0.744195D+00 -0.128313 -0.295452 Vib (Bot) 14 0.725228D+00 -0.139525 -0.321269 Vib (Bot) 15 0.694896D+00 -0.158080 -0.363993 Vib (Bot) 16 0.663070D+00 -0.178441 -0.410875 Vib (Bot) 17 0.659468D+00 -0.180806 -0.416321 Vib (Bot) 18 0.649480D+00 -0.187434 -0.431583 Vib (Bot) 19 0.618230D+00 -0.208850 -0.480895 Vib (Bot) 20 0.588195D+00 -0.230479 -0.530697 Vib (Bot) 21 0.541662D+00 -0.266271 -0.613112 Vib (Bot) 22 0.517124D+00 -0.286405 -0.659473 Vib (Bot) 23 0.495649D+00 -0.304826 -0.701888 Vib (Bot) 24 0.475279D+00 -0.323052 -0.743854 Vib (Bot) 25 0.468750D+00 -0.329058 -0.757685 Vib (Bot) 26 0.448512D+00 -0.348226 -0.801820 Vib (Bot) 27 0.422720D+00 -0.373947 -0.861045 Vib (Bot) 28 0.412721D+00 -0.384344 -0.884984 Vib (Bot) 29 0.383676D+00 -0.416036 -0.957957 Vib (Bot) 30 0.365806D+00 -0.436749 -1.005651 Vib (Bot) 31 0.357828D+00 -0.446325 -1.027702 Vib (Bot) 32 0.336680D+00 -0.472782 -1.088622 Vib (Bot) 33 0.318261D+00 -0.497216 -1.144882 Vib (Bot) 34 0.309865D+00 -0.508828 -1.171620 Vib (Bot) 35 0.300934D+00 -0.521528 -1.200863 Vib (Bot) 36 0.275060D+00 -0.560572 -1.290764 Vib (Bot) 37 0.264180D+00 -0.578099 -1.331123 Vib (Bot) 38 0.250917D+00 -0.600469 -1.382632 Vib (V=0) 0.157789D+07 6.198077 14.271599 Vib (V=0) 1 0.475608D+01 0.677249 1.559424 Vib (V=0) 2 0.384902D+01 0.585350 1.347819 Vib (V=0) 3 0.279394D+01 0.446218 1.027454 Vib (V=0) 4 0.258372D+01 0.412245 0.949229 Vib (V=0) 5 0.207637D+01 0.317306 0.730623 Vib (V=0) 6 0.184659D+01 0.266370 0.613341 Vib (V=0) 7 0.174628D+01 0.242113 0.557487 Vib (V=0) 8 0.170677D+01 0.232175 0.534602 Vib (V=0) 9 0.163074D+01 0.212386 0.489036 Vib (V=0) 10 0.159812D+01 0.203609 0.468826 Vib (V=0) 11 0.148540D+01 0.171842 0.395681 Vib (V=0) 12 0.145920D+01 0.164115 0.377888 Vib (V=0) 13 0.139656D+01 0.145061 0.334014 Vib (V=0) 14 0.138088D+01 0.140157 0.322724 Vib (V=0) 15 0.135608D+01 0.132287 0.304602 Vib (V=0) 16 0.133046D+01 0.124001 0.285524 Vib (V=0) 17 0.132759D+01 0.123063 0.283362 Vib (V=0) 18 0.131965D+01 0.120458 0.277366 Vib (V=0) 19 0.129512D+01 0.112308 0.258600 Vib (V=0) 20 0.127199D+01 0.104485 0.240585 Vib (V=0) 21 0.123716D+01 0.092424 0.212815 Vib (V=0) 22 0.121932D+01 0.086117 0.198291 Vib (V=0) 23 0.120404D+01 0.080640 0.185680 Vib (V=0) 24 0.118985D+01 0.075491 0.173825 Vib (V=0) 25 0.118537D+01 0.073853 0.170052 Vib (V=0) 26 0.117169D+01 0.068812 0.158444 Vib (V=0) 27 0.115475D+01 0.062486 0.143880 Vib (V=0) 28 0.114834D+01 0.060069 0.138313 Vib (V=0) 29 0.113024D+01 0.053172 0.122433 Vib (V=0) 30 0.111953D+01 0.049035 0.112907 Vib (V=0) 31 0.111485D+01 0.047217 0.108720 Vib (V=0) 32 0.110279D+01 0.042492 0.097842 Vib (V=0) 33 0.109270D+01 0.038500 0.088649 Vib (V=0) 34 0.108823D+01 0.036721 0.084554 Vib (V=0) 35 0.108358D+01 0.034860 0.080267 Vib (V=0) 36 0.107066D+01 0.029653 0.068280 Vib (V=0) 37 0.106550D+01 0.027554 0.063445 Vib (V=0) 38 0.105943D+01 0.025071 0.057729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.788710D+07 6.896917 15.880739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012012 0.000003260 0.000004886 2 6 -0.000001918 -0.000001834 -0.000000150 3 6 0.000011181 -0.000003014 0.000001660 4 6 0.000005683 -0.000007373 0.000002860 5 6 -0.000004073 -0.000006754 0.000000556 6 6 -0.000000581 -0.000003766 0.000000873 7 6 0.000008058 -0.000010404 0.000000333 8 6 0.000001573 -0.000012349 -0.000001914 9 6 0.000005276 -0.000000132 0.000003316 10 6 -0.000002610 -0.000007921 0.000002356 11 6 -0.000001083 -0.000001073 -0.000005779 12 6 -0.000011067 -0.000005181 -0.000013354 13 6 -0.000001606 -0.000002651 0.000002599 14 6 -0.000005486 -0.000011058 0.000005439 15 6 -0.000001061 0.000010547 -0.000007442 16 6 -0.000004622 0.000012374 -0.000002819 17 6 -0.000010117 0.000004866 -0.000002600 18 6 0.000000136 -0.000001101 -0.000000961 19 8 0.000006489 0.000010169 0.000007963 20 16 -0.000002003 0.000018275 -0.000001736 21 16 0.000000153 -0.000000488 -0.000008648 22 6 0.000005690 0.000003252 0.000000712 23 6 0.000000068 0.000013097 0.000005828 24 1 0.000008918 0.000000606 0.000005152 25 1 0.000009286 -0.000005004 0.000007802 26 1 0.000008741 -0.000006377 0.000003962 27 1 0.000008914 -0.000000992 0.000001737 28 1 0.000001496 -0.000003649 0.000005850 29 1 -0.000003862 -0.000007003 -0.000001699 30 1 0.000003299 -0.000012838 0.000001929 31 1 0.000004623 -0.000010698 0.000005504 32 1 0.000006080 -0.000010067 0.000002692 33 1 -0.000002111 -0.000008992 0.000001619 34 1 -0.000004257 -0.000010909 -0.000002709 35 1 -0.000001782 -0.000002391 -0.000001707 36 1 0.000003141 -0.000005662 0.000000591 37 1 -0.000005482 -0.000004201 -0.000002102 38 1 -0.000006937 0.000005360 -0.000005103 39 1 -0.000001873 0.000001758 0.000002228 40 1 0.000001431 0.000004166 0.000003664 41 1 -0.000000524 0.000009841 -0.000002693 42 1 -0.000007276 0.000009235 -0.000003704 43 1 -0.000001286 0.000012408 -0.000000909 44 1 -0.000002681 0.000014611 -0.000001202 45 1 -0.000006642 0.000010199 0.000000719 46 1 -0.000009092 0.000008875 -0.000006141 47 1 -0.000010753 -0.000005413 -0.000004336 48 1 -0.000010104 0.000005208 -0.000005827 49 1 -0.000008451 0.000001914 -0.000001393 50 1 0.000006704 0.000003475 0.000003232 51 1 0.000005627 0.000009258 0.000000515 52 1 0.000003161 0.000000665 -0.000002183 53 1 0.000001602 -0.000004121 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018275 RMS 0.000006172 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011281 RMS 0.000001879 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 --- 0.00210 0.00296 0.00340 0.00364 0.00409 Eigenvalues --- 0.00556 0.00666 0.00718 0.00771 0.00796 Eigenvalues --- 0.01104 0.01161 0.01732 0.01911 0.02076 Eigenvalues --- 0.02266 0.02526 0.02768 0.03154 0.03504 Eigenvalues --- 0.03585 0.03831 0.03877 0.03911 0.03942 Eigenvalues --- 0.03971 0.04037 0.04049 0.04067 0.04204 Eigenvalues --- 0.04272 0.04313 0.04341 0.04471 0.04534 Eigenvalues --- 0.04593 0.04608 0.04671 0.04752 0.04829 Eigenvalues --- 0.04904 0.04908 0.04986 0.05194 0.05307 Eigenvalues --- 0.05400 0.05538 0.05626 0.05827 0.06113 Eigenvalues --- 0.06289 0.06800 0.06927 0.07020 0.07241 Eigenvalues --- 0.07346 0.07532 0.07614 0.07808 0.07835 Eigenvalues --- 0.08063 0.08202 0.08428 0.08864 0.08996 Eigenvalues --- 0.09009 0.09167 0.09346 0.09520 0.09841 Eigenvalues --- 0.10198 0.10383 0.10458 0.10744 0.11141 Eigenvalues --- 0.11969 0.12115 0.12388 0.12595 0.12974 Eigenvalues --- 0.14058 0.14508 0.14618 0.14921 0.14946 Eigenvalues --- 0.15320 0.15516 0.16102 0.16607 0.16651 Eigenvalues --- 0.16934 0.17497 0.17631 0.18431 0.18692 Eigenvalues --- 0.18992 0.19926 0.20812 0.21292 0.21923 Eigenvalues --- 0.22244 0.22528 0.23348 0.23704 0.24128 Eigenvalues --- 0.24769 0.24953 0.25139 0.26448 0.26537 Eigenvalues --- 0.27090 0.27477 0.27734 0.28704 0.28775 Eigenvalues --- 0.29129 0.30345 0.30964 0.31901 0.32478 Eigenvalues --- 0.32691 0.32779 0.32902 0.33019 0.33120 Eigenvalues --- 0.33396 0.33409 0.33446 0.33552 0.33606 Eigenvalues --- 0.33619 0.33700 0.33753 0.33855 0.33895 Eigenvalues --- 0.33994 0.34071 0.34114 0.34127 0.34314 Eigenvalues --- 0.34392 0.34473 0.34777 0.34899 0.35216 Eigenvalues --- 0.35276 0.35765 0.35808 0.36318 0.37658 Eigenvalues --- 0.45840 0.59125 0.80345 Angle between quadratic step and forces= 65.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009246 RMS(Int)= 0.00000000 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 2.94820 -0.00001 0.00000 -0.00001 -0.00001 2.94818 R2 2.92652 0.00000 0.00000 0.00000 0.00000 2.92652 R3 2.05868 0.00000 0.00000 -0.00001 -0.00001 2.05868 R4 2.06500 0.00000 0.00000 -0.00001 -0.00001 2.06499 R5 2.87807 0.00000 0.00000 0.00001 0.00001 2.87808 R6 2.07267 0.00000 0.00000 0.00000 0.00000 2.07267 R7 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05814 R8 2.97086 -0.00001 0.00000 -0.00002 -0.00002 2.97084 R9 2.96470 0.00000 0.00000 0.00002 0.00002 2.96472 R10 2.07244 0.00000 0.00000 -0.00001 -0.00001 2.07243 R11 2.53320 0.00000 0.00000 0.00000 0.00000 2.53320 R12 2.88299 0.00000 0.00000 0.00001 0.00001 2.88300 R13 2.83570 0.00000 0.00000 0.00000 0.00000 2.83570 R14 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R15 2.92847 0.00000 0.00000 0.00000 0.00000 2.92847 R16 2.89534 0.00000 0.00000 0.00000 0.00000 2.89534 R17 2.06885 0.00000 0.00000 -0.00001 -0.00001 2.06884 R18 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07083 R19 2.06182 0.00000 0.00000 0.00000 0.00000 2.06181 R20 2.06980 0.00000 0.00000 -0.00001 -0.00001 2.06979 R21 2.06975 0.00000 0.00000 -0.00001 -0.00001 2.06974 R22 2.05730 0.00000 0.00000 -0.00001 -0.00001 2.05729 R23 2.98636 0.00000 0.00000 0.00002 0.00002 2.98637 R24 2.06073 0.00000 0.00000 -0.00001 -0.00001 2.06072 R25 2.06724 0.00000 0.00000 -0.00001 -0.00001 2.06724 R26 3.00258 0.00000 0.00000 -0.00001 -0.00001 3.00258 R27 2.97439 0.00000 0.00000 0.00000 0.00000 2.97438 R28 2.07249 -0.00001 0.00000 -0.00002 -0.00002 2.07248 R29 2.91301 0.00000 0.00000 0.00000 0.00000 2.91301 R30 2.05876 0.00000 0.00000 -0.00001 -0.00001 2.05876 R31 2.07104 0.00000 0.00000 -0.00001 -0.00001 2.07103 R32 2.91836 0.00000 0.00000 0.00000 0.00000 2.91837 R33 2.31737 0.00000 0.00000 0.00000 0.00000 2.31736 R34 2.96621 0.00000 0.00000 0.00001 0.00001 2.96621 R35 2.91738 0.00000 0.00000 -0.00001 -0.00001 2.91737 R36 2.91001 -0.00001 0.00000 -0.00002 -0.00002 2.90999 R37 3.55545 0.00001 0.00000 0.00010 0.00010 3.55555 R38 3.57706 -0.00001 0.00000 -0.00005 -0.00005 3.57701 R39 2.88678 -0.00001 0.00000 -0.00002 -0.00002 2.88676 R40 2.06630 0.00000 0.00000 -0.00001 -0.00001 2.06630 R41 2.07822 0.00000 0.00000 0.00000 0.00000 2.07822 R42 2.87986 0.00000 0.00000 -0.00001 -0.00001 2.87985 R43 2.06540 0.00000 0.00000 0.00000 0.00000 2.06540 R44 2.07182 0.00000 0.00000 -0.00001 -0.00001 2.07181 R45 2.07312 0.00000 0.00000 -0.00001 -0.00001 2.07311 R46 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07375 R47 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05049 R48 2.06804 0.00000 0.00000 -0.00001 -0.00001 2.06803 R49 2.06865 0.00000 0.00000 -0.00001 -0.00001 2.06864 R50 3.46593 0.00000 0.00000 -0.00002 -0.00002 3.46590 R51 3.45756 0.00000 0.00000 0.00004 0.00004 3.45760 R52 2.87551 0.00000 0.00000 -0.00001 -0.00001 2.87550 R53 2.06874 0.00000 0.00000 0.00000 0.00000 2.06873 R54 2.06689 0.00000 0.00000 0.00000 0.00000 2.06689 R55 2.06773 0.00000 0.00000 -0.00001 -0.00001 2.06771 R56 2.06564 0.00000 0.00000 -0.00001 -0.00001 2.06563 A1 1.81072 0.00000 0.00000 0.00000 0.00000 1.81072 A2 1.94906 0.00000 0.00000 -0.00001 -0.00001 1.94905 A3 1.94729 0.00000 0.00000 -0.00001 -0.00001 1.94729 A4 1.95396 0.00000 0.00000 -0.00001 -0.00001 1.95396 A5 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A6 1.88187 0.00000 0.00000 0.00002 0.00002 1.88189 A7 1.81347 0.00000 0.00000 0.00000 0.00000 1.81347 A8 1.94365 0.00000 0.00000 0.00000 0.00000 1.94364 A9 1.95369 0.00000 0.00000 0.00001 0.00001 1.95369 A10 1.91851 0.00000 0.00000 -0.00001 -0.00001 1.91850 A11 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A12 1.87072 0.00000 0.00000 0.00001 0.00001 1.87073 A13 1.78759 0.00000 0.00000 -0.00001 -0.00001 1.78757 A14 1.94882 0.00000 0.00000 0.00001 0.00001 1.94883 A15 1.95785 0.00000 0.00000 0.00000 0.00000 1.95785 A16 1.98665 0.00000 0.00000 0.00001 0.00001 1.98667 A17 1.92435 0.00000 0.00000 0.00000 0.00000 1.92436 A18 1.86085 0.00000 0.00000 -0.00001 -0.00001 1.86084 A19 2.21859 0.00000 0.00000 -0.00001 -0.00001 2.21858 A20 1.85999 0.00000 0.00000 -0.00001 -0.00001 1.85998 A21 2.16470 0.00000 0.00000 0.00001 0.00001 2.16472 A22 2.19310 0.00000 0.00000 0.00000 0.00000 2.19310 A23 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 A24 2.02642 0.00000 0.00000 0.00000 0.00000 2.02642 A25 1.67344 0.00000 0.00000 0.00000 0.00000 1.67344 A26 1.92934 0.00000 0.00000 -0.00002 -0.00002 1.92932 A27 1.99697 0.00000 0.00000 0.00000 0.00000 1.99697 A28 1.96197 0.00000 0.00000 0.00001 0.00001 1.96198 A29 2.03922 0.00000 0.00000 0.00001 0.00001 2.03923 A30 1.86060 0.00000 0.00000 -0.00001 -0.00001 1.86059 A31 1.91333 0.00000 0.00000 0.00001 0.00001 1.91333 A32 1.92557 0.00000 0.00000 -0.00001 -0.00001 1.92557 A33 1.98308 0.00000 0.00000 -0.00001 -0.00001 1.98306 A34 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A35 1.87431 0.00000 0.00000 0.00001 0.00001 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0.00001 0.00001 1.88497 A93 1.84924 0.00000 0.00000 0.00001 0.00001 1.84924 A94 1.98253 0.00000 0.00000 0.00000 0.00000 1.98254 A95 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 A96 1.93256 0.00000 0.00000 0.00000 0.00000 1.93256 A97 1.87656 0.00000 0.00000 0.00001 0.00001 1.87657 A98 1.88806 0.00000 0.00000 0.00001 0.00001 1.88807 A99 1.86996 0.00000 0.00000 0.00001 0.00001 1.86998 A100 1.69382 0.00000 0.00000 -0.00004 -0.00004 1.69378 A101 1.71836 0.00000 0.00000 0.00001 0.00001 1.71837 A102 1.88417 0.00000 0.00000 0.00001 0.00001 1.88418 A103 1.86467 0.00000 0.00000 0.00001 0.00001 1.86468 A104 1.93230 0.00000 0.00000 0.00000 0.00000 1.93230 A105 1.94882 0.00000 0.00000 0.00000 0.00000 1.94882 A106 1.93398 0.00000 0.00000 0.00000 0.00000 1.93398 A107 1.89893 0.00000 0.00000 -0.00001 -0.00001 1.89892 A108 1.86526 0.00000 0.00000 -0.00001 -0.00001 1.86525 A109 1.87163 0.00000 0.00000 -0.00002 -0.00002 1.87162 A110 1.92801 0.00000 0.00000 -0.00004 -0.00004 1.92797 A111 1.95152 0.00000 0.00000 0.00002 0.00002 1.95154 A112 1.94160 0.00000 0.00000 0.00001 0.00001 1.94161 A113 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 D1 0.11027 0.00000 0.00000 0.00003 0.00003 0.11030 D2 2.17463 0.00000 0.00000 0.00001 0.00001 2.17465 D3 -2.01468 0.00000 0.00000 0.00003 0.00003 -2.01465 D4 2.21786 0.00000 0.00000 0.00002 0.00002 2.21788 D5 -2.00097 0.00000 0.00000 0.00000 0.00000 -2.00096 D6 0.09291 0.00000 0.00000 0.00002 0.00002 0.09292 D7 -1.95785 0.00000 0.00000 0.00003 0.00003 -1.95782 D8 0.10651 0.00000 0.00000 0.00001 0.00001 0.10653 D9 2.20039 0.00000 0.00000 0.00003 0.00003 2.20041 D10 -0.62347 0.00000 0.00000 -0.00004 -0.00004 -0.62350 D11 1.50894 0.00000 0.00000 -0.00002 -0.00002 1.50891 D12 -2.68655 0.00000 0.00000 -0.00003 -0.00003 -2.68658 D13 -2.72774 0.00000 0.00000 -0.00002 -0.00002 -2.72776 D14 -0.59533 0.00000 0.00000 -0.00001 -0.00001 -0.59534 D15 1.49237 0.00000 0.00000 -0.00002 -0.00002 1.49235 D16 1.46234 0.00000 0.00000 -0.00005 -0.00005 1.46230 D17 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0.00004 0.00004 -1.12846 D73 0.98496 0.00000 0.00000 0.00004 0.00004 0.98500 D74 -0.98623 0.00000 0.00000 0.00006 0.00006 -0.98617 D75 1.08178 0.00000 0.00000 0.00006 0.00006 1.08184 D76 -3.08795 0.00000 0.00000 0.00005 0.00005 -3.08789 D77 -0.25716 0.00000 0.00000 -0.00003 -0.00003 -0.25720 D78 -2.63971 0.00000 0.00000 -0.00002 -0.00002 -2.63973 D79 1.71752 0.00000 0.00000 -0.00002 -0.00002 1.71750 D80 1.87694 0.00000 0.00000 -0.00003 -0.00003 1.87690 D81 -0.50561 0.00000 0.00000 -0.00002 -0.00002 -0.50563 D82 -2.43157 0.00000 0.00000 -0.00002 -0.00002 -2.43159 D83 -2.41189 0.00000 0.00000 -0.00006 -0.00006 -2.41194 D84 1.48875 0.00000 0.00000 -0.00004 -0.00004 1.48871 D85 -0.43721 0.00000 0.00000 -0.00004 -0.00004 -0.43725 D86 -0.90458 0.00000 0.00000 0.00003 0.00003 -0.90455 D87 -2.96172 0.00000 0.00000 0.00007 0.00007 -2.96165 D88 1.32710 0.00000 0.00000 0.00002 0.00002 1.32712 D89 1.42802 0.00000 0.00000 0.00003 0.00003 1.42804 D90 -0.62912 0.00000 0.00000 0.00006 0.00006 -0.62906 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0.00000 0.00000 -0.00016 -0.00016 -0.87036 D110 2.30722 0.00000 0.00000 0.00002 0.00002 2.30724 D111 -1.86285 0.00000 0.00000 0.00001 0.00001 -1.86284 D112 0.12470 0.00000 0.00000 0.00004 0.00004 0.12474 D113 -0.97280 0.00000 0.00000 0.00015 0.00015 -0.97265 D114 1.14032 0.00000 0.00000 0.00014 0.00014 1.14046 D115 3.12787 0.00001 0.00000 0.00016 0.00016 3.12804 D116 0.75867 0.00000 0.00000 -0.00002 -0.00002 0.75865 D117 2.95119 0.00000 0.00000 -0.00005 -0.00005 2.95114 D118 -1.34546 0.00000 0.00000 -0.00004 -0.00004 -1.34550 D119 -1.36967 0.00000 0.00000 0.00001 0.00001 -1.36966 D120 0.82285 0.00000 0.00000 -0.00002 -0.00002 0.82283 D121 2.80939 0.00000 0.00000 -0.00001 -0.00001 2.80937 D122 2.80611 0.00000 0.00000 0.00000 0.00000 2.80611 D123 -1.28456 0.00000 0.00000 -0.00003 -0.00003 -1.28459 D124 0.70198 0.00000 0.00000 -0.00002 -0.00002 0.70195 D125 -1.14780 0.00000 0.00000 -0.00004 -0.00004 -1.14784 D126 0.94941 0.00000 0.00000 -0.00005 -0.00005 0.94936 D127 3.00689 0.00000 0.00000 -0.00005 -0.00005 3.00684 D128 1.06425 0.00000 0.00000 -0.00006 -0.00006 1.06419 D129 -3.12173 0.00000 0.00000 -0.00007 -0.00007 -3.12179 D130 -1.06424 0.00000 0.00000 -0.00007 -0.00007 -1.06431 D131 3.06524 0.00000 0.00000 -0.00007 -0.00007 3.06517 D132 -1.12073 0.00000 0.00000 -0.00008 -0.00008 -1.12081 D133 0.93675 0.00000 0.00000 -0.00008 -0.00008 0.93667 D134 -0.95671 0.00000 0.00000 -0.00001 -0.00001 -0.95672 D135 -3.11938 0.00000 0.00000 -0.00001 -0.00001 -3.11939 D136 1.14149 0.00000 0.00000 0.00000 0.00000 1.14150 D137 1.27494 0.00000 0.00000 -0.00003 -0.00003 1.27491 D138 -0.88773 0.00000 0.00000 -0.00003 -0.00003 -0.88776 D139 -2.91004 0.00000 0.00000 -0.00002 -0.00002 -2.91006 D140 -3.00062 0.00000 0.00000 -0.00003 -0.00003 -3.00065 D141 1.11989 0.00000 0.00000 -0.00003 -0.00003 1.11986 D142 -0.90242 0.00000 0.00000 -0.00002 -0.00002 -0.90244 D143 -2.34589 0.00000 0.00000 -0.00012 -0.00012 -2.34601 D144 1.73293 0.00000 0.00000 -0.00011 -0.00011 1.73283 D145 -0.26886 0.00000 0.00000 -0.00013 -0.00013 -0.26899 D146 1.99725 0.00000 0.00000 0.00014 0.00014 1.99738 D147 -2.19531 0.00000 0.00000 0.00016 0.00016 -2.19515 D148 -0.15564 0.00000 0.00000 0.00013 0.00013 -0.15551 D149 1.07587 0.00000 0.00000 0.00005 0.00005 1.07592 D150 -1.05672 0.00000 0.00000 0.00004 0.00004 -1.05668 D151 -3.11578 0.00000 0.00000 0.00003 0.00003 -3.11575 D152 -3.07084 0.00000 0.00000 0.00005 0.00005 -3.07079 D153 1.07976 0.00000 0.00000 0.00004 0.00004 1.07979 D154 -0.97930 0.00000 0.00000 0.00003 0.00003 -0.97927 D155 -1.01705 0.00000 0.00000 0.00004 0.00004 -1.01701 D156 3.13355 0.00000 0.00000 0.00003 0.00003 3.13358 D157 1.07449 0.00000 0.00000 0.00002 0.00002 1.07451 D158 -0.98959 0.00000 0.00000 -0.00003 -0.00003 -0.98962 D159 3.12385 0.00000 0.00000 0.00001 0.00001 3.12386 D160 1.10427 0.00000 0.00000 0.00000 0.00000 1.10426 D161 1.13599 0.00000 0.00000 -0.00003 -0.00003 1.13596 D162 -1.03376 0.00000 0.00000 0.00001 0.00001 -1.03375 D163 -3.05334 0.00000 0.00000 0.00000 0.00000 -3.05334 D164 -3.08402 0.00000 0.00000 -0.00001 -0.00001 -3.08403 D165 1.02942 0.00000 0.00000 0.00002 0.00002 1.02945 D166 -0.99016 0.00000 0.00000 0.00002 0.00002 -0.99015 D167 0.72276 0.00000 0.00000 0.00010 0.00010 0.72286 D168 2.82111 0.00000 0.00000 0.00011 0.00011 2.82122 D169 -1.39698 0.00000 0.00000 0.00010 0.00010 -1.39688 D170 0.63938 0.00000 0.00000 -0.00008 -0.00008 0.63930 D171 2.73454 0.00000 0.00000 -0.00007 -0.00007 2.73447 D172 -1.47519 0.00000 0.00000 -0.00007 -0.00007 -1.47526 D173 -0.90327 0.00000 0.00000 -0.00002 -0.00002 -0.90329 D174 -2.94634 0.00000 0.00000 -0.00001 -0.00001 -2.94635 D175 1.20265 0.00000 0.00000 -0.00007 -0.00007 1.20259 D176 -2.94791 0.00000 0.00000 -0.00004 -0.00004 -2.94795 D177 1.29220 0.00000 0.00000 -0.00002 -0.00002 1.29218 D178 -0.84199 0.00000 0.00000 -0.00008 -0.00008 -0.84207 D179 1.21542 0.00000 0.00000 -0.00002 -0.00002 1.21540 D180 -0.82765 0.00000 0.00000 -0.00001 -0.00001 -0.82766 D181 -2.96184 0.00000 0.00000 -0.00006 -0.00006 -2.96191 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000669 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.031752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5601 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5486 -DE/DX = 0.0 ! ! R3 R(1,24) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,25) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,4) 1.523 -DE/DX = 0.0 ! ! R6 R(2,26) 1.0968 -DE/DX = 0.0 ! ! R7 R(2,27) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,6) 1.5721 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5689 -DE/DX = 0.0 ! ! R10 R(3,28) 1.0967 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3405 -DE/DX = 0.0 ! ! R12 R(4,6) 1.5256 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5006 -DE/DX = 0.0 ! ! R14 R(5,29) 1.0867 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5497 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5321 -DE/DX = 0.0 ! ! R17 R(7,30) 1.0948 -DE/DX = 0.0 ! ! R18 R(7,31) 1.0958 -DE/DX = 0.0 ! ! R19 R(7,32) 1.0911 -DE/DX = 0.0 ! ! R20 R(8,33) 1.0953 -DE/DX = 0.0 ! ! R21 R(8,34) 1.0953 -DE/DX = 0.0 ! ! R22 R(8,35) 1.0887 -DE/DX = 0.0 ! ! R23 R(9,10) 1.5803 -DE/DX = 0.0 ! ! R24 R(9,36) 1.0905 -DE/DX = 0.0 ! ! R25 R(9,37) 1.0939 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5889 -DE/DX = 0.0 ! ! R27 R(10,14) 1.574 -DE/DX = 0.0 ! ! R28 R(10,38) 1.0967 -DE/DX = 0.0 ! ! R29 R(11,12) 1.5415 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0895 -DE/DX = 0.0 ! ! R31 R(11,40) 1.0959 -DE/DX = 0.0 ! ! R32 R(12,13) 1.5443 -DE/DX = 0.0 ! ! R33 R(12,19) 1.2263 -DE/DX = 0.0 ! ! R34 R(13,17) 1.5696 -DE/DX = 0.0 ! ! R35 R(13,18) 1.5438 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5399 -DE/DX = 0.0 ! ! R37 R(14,20) 1.8815 -DE/DX = 0.0 ! ! R38 R(14,21) 1.8929 -DE/DX = 0.0 ! ! R39 R(15,16) 1.5276 -DE/DX = 0.0 ! ! R40 R(15,41) 1.0934 -DE/DX = 0.0 ! ! R41 R(15,42) 1.0997 -DE/DX = 0.0 ! ! R42 R(16,17) 1.524 -DE/DX = 0.0 ! ! R43 R(16,43) 1.093 -DE/DX = 0.0 ! ! R44 R(16,44) 1.0964 -DE/DX = 0.0 ! ! R45 R(17,45) 1.097 -DE/DX = 0.0 ! ! R46 R(17,46) 1.0974 -DE/DX = 0.0 ! ! R47 R(18,47) 1.0851 -DE/DX = 0.0 ! ! R48 R(18,48) 1.0944 -DE/DX = 0.0 ! ! R49 R(18,49) 1.0947 -DE/DX = 0.0 ! ! R50 R(20,22) 1.8341 -DE/DX = 0.0 ! ! R51 R(21,23) 1.8297 -DE/DX = 0.0 ! ! R52 R(22,23) 1.5217 -DE/DX = 0.0 ! ! R53 R(22,50) 1.0947 -DE/DX = 0.0 ! ! R54 R(22,51) 1.0938 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0942 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.7465 -DE/DX = 0.0 ! ! A2 A(2,1,24) 111.6726 -DE/DX = 0.0 ! ! A3 A(2,1,25) 111.5718 -DE/DX = 0.0 ! ! A4 A(3,1,24) 111.9539 -DE/DX = 0.0 ! ! A5 A(3,1,25) 110.0954 -DE/DX = 0.0 ! ! A6 A(24,1,25) 107.8235 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.9042 -DE/DX = 0.0 ! ! A8 A(1,2,26) 111.3628 -DE/DX = 0.0 ! ! A9 A(1,2,27) 111.9379 -DE/DX = 0.0 ! ! A10 A(4,2,26) 109.9227 -DE/DX = 0.0 ! ! A11 A(4,2,27) 112.5844 -DE/DX = 0.0 ! ! A12 A(26,2,27) 107.1843 -DE/DX = 0.0 ! ! A13 A(1,3,6) 102.4213 -DE/DX = 0.0 ! ! A14 A(1,3,11) 111.6591 -DE/DX = 0.0 ! ! A15 A(1,3,28) 112.1768 -DE/DX = 0.0 ! ! A16 A(6,3,11) 113.8267 -DE/DX = 0.0 ! ! A17 A(6,3,28) 110.2574 -DE/DX = 0.0 ! ! A18 A(11,3,28) 106.619 -DE/DX = 0.0 ! ! A19 A(2,4,5) 127.1161 -DE/DX = 0.0 ! ! A20 A(2,4,6) 106.5698 -DE/DX = 0.0 ! ! A21 A(5,4,6) 124.0284 -DE/DX = 0.0 ! ! A22 A(4,5,9) 125.6551 -DE/DX = 0.0 ! ! A23 A(4,5,29) 117.848 -DE/DX = 0.0 ! ! A24 A(9,5,29) 116.1053 -DE/DX = 0.0 ! ! A25 A(3,6,4) 95.8813 -DE/DX = 0.0 ! ! A26 A(3,6,7) 110.543 -DE/DX = 0.0 ! ! A27 A(3,6,8) 114.4179 -DE/DX = 0.0 ! ! A28 A(4,6,7) 112.4126 -DE/DX = 0.0 ! ! A29 A(4,6,8) 116.8386 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.6046 -DE/DX = 0.0 ! ! A31 A(6,7,30) 109.6256 -DE/DX = 0.0 ! ! A32 A(6,7,31) 110.3271 -DE/DX = 0.0 ! ! A33 A(6,7,32) 113.622 -DE/DX = 0.0 ! ! A34 A(30,7,31) 107.8634 -DE/DX = 0.0 ! ! A35 A(30,7,32) 107.3903 -DE/DX = 0.0 ! ! A36 A(31,7,32) 107.8126 -DE/DX = 0.0 ! ! A37 A(6,8,33) 109.7848 -DE/DX = 0.0 ! ! A38 A(6,8,34) 110.6529 -DE/DX = 0.0 ! ! A39 A(6,8,35) 113.5502 -DE/DX = 0.0 ! ! A40 A(33,8,34) 107.4933 -DE/DX = 0.0 ! ! A41 A(33,8,35) 107.5486 -DE/DX = 0.0 ! ! A42 A(34,8,35) 107.581 -DE/DX = 0.0 ! ! A43 A(5,9,10) 115.1696 -DE/DX = 0.0 ! ! A44 A(5,9,36) 109.3775 -DE/DX = 0.0 ! ! A45 A(5,9,37) 110.5887 -DE/DX = 0.0 ! ! A46 A(10,9,36) 107.6284 -DE/DX = 0.0 ! ! A47 A(10,9,37) 107.1197 -DE/DX = 0.0 ! ! A48 A(36,9,37) 106.5713 -DE/DX = 0.0 ! ! A49 A(9,10,13) 116.6386 -DE/DX = 0.0 ! ! A50 A(9,10,14) 110.3321 -DE/DX = 0.0 ! ! A51 A(9,10,38) 106.7367 -DE/DX = 0.0 ! ! A52 A(13,10,14) 116.8907 -DE/DX = 0.0 ! ! A53 A(13,10,38) 101.9631 -DE/DX = 0.0 ! ! A54 A(14,10,38) 102.2516 -DE/DX = 0.0 ! ! A55 A(3,11,12) 117.1122 -DE/DX = 0.0 ! ! A56 A(3,11,39) 109.9194 -DE/DX = 0.0 ! ! A57 A(3,11,40) 106.2824 -DE/DX = 0.0 ! ! A58 A(12,11,39) 111.7802 -DE/DX = 0.0 ! ! A59 A(12,11,40) 103.9239 -DE/DX = 0.0 ! ! A60 A(39,11,40) 107.0268 -DE/DX = 0.0 ! ! A61 A(11,12,13) 124.4324 -DE/DX = 0.0 ! ! A62 A(11,12,19) 117.8716 -DE/DX = 0.0 ! ! A63 A(13,12,19) 117.2404 -DE/DX = 0.0 ! ! A64 A(10,13,12) 112.3445 -DE/DX = 0.0 ! ! A65 A(10,13,17) 110.9992 -DE/DX = 0.0 ! ! A66 A(10,13,18) 109.1081 -DE/DX = 0.0 ! ! A67 A(12,13,17) 105.5067 -DE/DX = 0.0 ! ! A68 A(12,13,18) 114.3304 -DE/DX = 0.0 ! ! A69 A(17,13,18) 104.1978 -DE/DX = 0.0 ! ! A70 A(10,14,15) 111.6861 -DE/DX = 0.0 ! ! A71 A(10,14,20) 114.4594 -DE/DX = 0.0 ! ! A72 A(10,14,21) 107.6288 -DE/DX = 0.0 ! ! A73 A(15,14,20) 109.525 -DE/DX = 0.0 ! ! A74 A(15,14,21) 106.2802 -DE/DX = 0.0 ! ! A75 A(20,14,21) 106.8014 -DE/DX = 0.0 ! ! A76 A(14,15,16) 112.029 -DE/DX = 0.0 ! ! A77 A(14,15,41) 108.914 -DE/DX = 0.0 ! ! A78 A(14,15,42) 108.403 -DE/DX = 0.0 ! ! A79 A(16,15,41) 111.5727 -DE/DX = 0.0 ! ! A80 A(16,15,42) 108.9218 -DE/DX = 0.0 ! ! A81 A(41,15,42) 106.8179 -DE/DX = 0.0 ! ! A82 A(15,16,17) 109.5336 -DE/DX = 0.0 ! ! A83 A(15,16,43) 110.1778 -DE/DX = 0.0 ! ! A84 A(15,16,44) 109.5419 -DE/DX = 0.0 ! ! A85 A(17,16,43) 110.8488 -DE/DX = 0.0 ! ! A86 A(17,16,44) 109.2707 -DE/DX = 0.0 ! ! A87 A(43,16,44) 107.4313 -DE/DX = 0.0 ! ! A88 A(13,17,16) 116.0846 -DE/DX = 0.0 ! ! A89 A(13,17,45) 108.3998 -DE/DX = 0.0 ! ! A90 A(13,17,46) 106.9072 -DE/DX = 0.0 ! ! A91 A(16,17,45) 110.9516 -DE/DX = 0.0 ! ! A92 A(16,17,46) 107.9999 -DE/DX = 0.0 ! ! A93 A(45,17,46) 105.9536 -DE/DX = 0.0 ! ! A94 A(13,18,47) 113.5909 -DE/DX = 0.0 ! ! A95 A(13,18,48) 109.4373 -DE/DX = 0.0 ! ! A96 A(13,18,49) 110.7273 -DE/DX = 0.0 ! ! A97 A(47,18,48) 107.5192 -DE/DX = 0.0 ! ! A98 A(47,18,49) 108.1779 -DE/DX = 0.0 ! ! A99 A(48,18,49) 107.1411 -DE/DX = 0.0 ! ! A100 A(14,20,22) 97.049 -DE/DX = 0.0 ! ! A101 A(14,21,23) 98.4547 -DE/DX = 0.0 ! ! A102 A(20,22,23) 107.955 -DE/DX = 0.0 ! ! A103 A(20,22,50) 106.8378 -DE/DX = 0.0 ! ! A104 A(20,22,51) 110.7128 -DE/DX = 0.0 ! ! A105 A(23,22,50) 111.659 -DE/DX = 0.0 ! ! A106 A(23,22,51) 110.8092 -DE/DX = 0.0 ! ! A107 A(50,22,51) 108.8008 -DE/DX = 0.0 ! ! A108 A(21,23,22) 106.8714 -DE/DX = 0.0 ! ! A109 A(21,23,52) 107.2365 -DE/DX = 0.0 ! ! A110 A(21,23,53) 110.4669 -DE/DX = 0.0 ! ! A111 A(22,23,52) 111.814 -DE/DX = 0.0 ! ! A112 A(22,23,53) 111.2455 -DE/DX = 0.0 ! ! A113 A(52,23,53) 109.1151 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.3183 -DE/DX = 0.0 ! ! D2 D(3,1,2,26) 124.5973 -DE/DX = 0.0 ! ! D3 D(3,1,2,27) -115.4326 -DE/DX = 0.0 ! ! D4 D(24,1,2,4) 127.074 -DE/DX = 0.0 ! ! D5 D(24,1,2,26) -114.647 -DE/DX = 0.0 ! ! D6 D(24,1,2,27) 5.3231 -DE/DX = 0.0 ! ! D7 D(25,1,2,4) -112.1763 -DE/DX = 0.0 ! ! D8 D(25,1,2,26) 6.1027 -DE/DX = 0.0 ! ! D9 D(25,1,2,27) 126.0729 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -35.7219 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 86.4558 -DE/DX = 0.0 ! ! D12 D(2,1,3,28) -153.9277 -DE/DX = 0.0 ! ! D13 D(24,1,3,6) -156.2877 -DE/DX = 0.0 ! ! D14 D(24,1,3,11) -34.11 -DE/DX = 0.0 ! ! D15 D(24,1,3,28) 85.5065 -DE/DX = 0.0 ! ! D16 D(25,1,3,6) 83.7861 -DE/DX = 0.0 ! ! D17 D(25,1,3,11) -154.0362 -DE/DX = 0.0 ! ! D18 D(25,1,3,28) -34.4197 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) -136.5194 -DE/DX = 0.0 ! ! D20 D(1,2,4,6) 26.684 -DE/DX = 0.0 ! ! D21 D(26,2,4,5) 104.2136 -DE/DX = 0.0 ! ! D22 D(26,2,4,6) -92.583 -DE/DX = 0.0 ! ! D23 D(27,2,4,5) -15.1998 -DE/DX = 0.0 ! ! D24 D(27,2,4,6) 148.0036 -DE/DX = 0.0 ! ! D25 D(1,3,6,4) 50.093 -DE/DX = 0.0 ! ! D26 D(1,3,6,7) -66.5175 -DE/DX = 0.0 ! ! D27 D(1,3,6,8) 173.1326 -DE/DX = 0.0 ! ! D28 D(11,3,6,4) -70.598 -DE/DX = 0.0 ! ! D29 D(11,3,6,7) 172.7915 -DE/DX = 0.0 ! ! D30 D(11,3,6,8) 52.4416 -DE/DX = 0.0 ! ! D31 D(28,3,6,4) 169.6497 -DE/DX = 0.0 ! ! D32 D(28,3,6,7) 53.0393 -DE/DX = 0.0 ! ! D33 D(28,3,6,8) -67.3107 -DE/DX = 0.0 ! ! D34 D(1,3,11,12) -39.0042 -DE/DX = 0.0 ! ! D35 D(1,3,11,39) -167.9743 -DE/DX = 0.0 ! ! D36 D(1,3,11,40) 76.5384 -DE/DX = 0.0 ! ! D37 D(6,3,11,12) 76.3603 -DE/DX = 0.0 ! ! D38 D(6,3,11,39) -52.6098 -DE/DX = 0.0 ! ! D39 D(6,3,11,40) -168.0971 -DE/DX = 0.0 ! ! D40 D(28,3,11,12) -161.8498 -DE/DX = 0.0 ! ! D41 D(28,3,11,39) 69.1802 -DE/DX = 0.0 ! ! D42 D(28,3,11,40) -46.3072 -DE/DX = 0.0 ! ! D43 D(2,4,5,9) 5.8542 -DE/DX = 0.0 ! ! D44 D(2,4,5,29) 178.3665 -DE/DX = 0.0 ! ! D45 D(6,4,5,9) -154.6216 -DE/DX = 0.0 ! ! D46 D(6,4,5,29) 17.8906 -DE/DX = 0.0 ! ! D47 D(2,4,6,3) -47.325 -DE/DX = 0.0 ! ! D48 D(2,4,6,7) 67.7673 -DE/DX = 0.0 ! ! D49 D(2,4,6,8) -168.5142 -DE/DX = 0.0 ! ! D50 D(5,4,6,3) 116.5315 -DE/DX = 0.0 ! ! D51 D(5,4,6,7) -128.3763 -DE/DX = 0.0 ! ! D52 D(5,4,6,8) -4.6578 -DE/DX = 0.0 ! ! D53 D(4,5,9,10) 96.0962 -DE/DX = 0.0 ! ! D54 D(4,5,9,36) -25.2349 -DE/DX = 0.0 ! ! D55 D(4,5,9,37) -142.3051 -DE/DX = 0.0 ! ! D56 D(29,5,9,10) -76.5317 -DE/DX = 0.0 ! ! D57 D(29,5,9,36) 162.1372 -DE/DX = 0.0 ! ! D58 D(29,5,9,37) 45.0669 -DE/DX = 0.0 ! ! D59 D(3,6,7,30) -179.6447 -DE/DX = 0.0 ! ! D60 D(3,6,7,31) -60.9989 -DE/DX = 0.0 ! ! D61 D(3,6,7,32) 60.204 -DE/DX = 0.0 ! ! D62 D(4,6,7,30) 74.5171 -DE/DX = 0.0 ! ! D63 D(4,6,7,31) -166.8371 -DE/DX = 0.0 ! ! D64 D(4,6,7,32) -45.6342 -DE/DX = 0.0 ! ! D65 D(8,6,7,30) -54.7256 -DE/DX = 0.0 ! ! D66 D(8,6,7,31) 63.9202 -DE/DX = 0.0 ! ! D67 D(8,6,7,32) -174.8769 -DE/DX = 0.0 ! ! D68 D(3,6,8,33) 66.0092 -DE/DX = 0.0 ! ! D69 D(3,6,8,34) -175.5025 -DE/DX = 0.0 ! ! D70 D(3,6,8,35) -54.4104 -DE/DX = 0.0 ! ! D71 D(4,6,8,33) 176.8537 -DE/DX = 0.0 ! ! D72 D(4,6,8,34) -64.658 -DE/DX = 0.0 ! ! D73 D(4,6,8,35) 56.434 -DE/DX = 0.0 ! ! D74 D(7,6,8,33) -56.5067 -DE/DX = 0.0 ! ! D75 D(7,6,8,34) 61.9817 -DE/DX = 0.0 ! ! D76 D(7,6,8,35) -176.9263 -DE/DX = 0.0 ! ! D77 D(5,9,10,13) -14.7345 -DE/DX = 0.0 ! ! D78 D(5,9,10,14) -151.2442 -DE/DX = 0.0 ! ! D79 D(5,9,10,38) 98.4064 -DE/DX = 0.0 ! ! D80 D(36,9,10,13) 107.5405 -DE/DX = 0.0 ! ! D81 D(36,9,10,14) -28.9691 -DE/DX = 0.0 ! ! D82 D(36,9,10,38) -139.3185 -DE/DX = 0.0 ! ! D83 D(37,9,10,13) -138.191 -DE/DX = 0.0 ! ! D84 D(37,9,10,14) 85.2993 -DE/DX = 0.0 ! ! D85 D(37,9,10,38) -25.0501 -DE/DX = 0.0 ! ! D86 D(9,10,13,12) -51.8287 -DE/DX = 0.0 ! ! D87 D(9,10,13,17) -169.6939 -DE/DX = 0.0 ! ! D88 D(9,10,13,18) 76.0372 -DE/DX = 0.0 ! ! D89 D(14,10,13,12) 81.8194 -DE/DX = 0.0 ! ! D90 D(14,10,13,17) -36.0458 -DE/DX = 0.0 ! ! D91 D(14,10,13,18) -150.3147 -DE/DX = 0.0 ! ! D92 D(38,10,13,12) -167.6526 -DE/DX = 0.0 ! ! D93 D(38,10,13,17) 74.4822 -DE/DX = 0.0 ! ! D94 D(38,10,13,18) -39.7866 -DE/DX = 0.0 ! ! D95 D(9,10,14,15) 178.9286 -DE/DX = 0.0 ! ! D96 D(9,10,14,20) 53.7573 -DE/DX = 0.0 ! ! D97 D(9,10,14,21) -64.781 -DE/DX = 0.0 ! ! D98 D(13,10,14,15) 42.5398 -DE/DX = 0.0 ! ! D99 D(13,10,14,20) -82.6315 -DE/DX = 0.0 ! ! D100 D(13,10,14,21) 158.8301 -DE/DX = 0.0 ! ! D101 D(38,10,14,15) -67.8222 -DE/DX = 0.0 ! ! D102 D(38,10,14,20) 167.0065 -DE/DX = 0.0 ! ! D103 D(38,10,14,21) 48.4681 -DE/DX = 0.0 ! ! D104 D(3,11,12,13) -120.9988 -DE/DX = 0.0 ! ! D105 D(3,11,12,19) 66.9782 -DE/DX = 0.0 ! ! D106 D(39,11,12,13) 7.0811 -DE/DX = 0.0 ! ! D107 D(39,11,12,19) -164.9419 -DE/DX = 0.0 ! ! D108 D(40,11,12,13) 122.1644 -DE/DX = 0.0 ! ! D109 D(40,11,12,19) -49.8587 -DE/DX = 0.0 ! ! D110 D(11,12,13,10) 132.1939 -DE/DX = 0.0 ! ! D111 D(11,12,13,17) -106.7334 -DE/DX = 0.0 ! ! D112 D(11,12,13,18) 7.1449 -DE/DX = 0.0 ! ! D113 D(19,12,13,10) -55.7371 -DE/DX = 0.0 ! ! D114 D(19,12,13,17) 65.3356 -DE/DX = 0.0 ! ! D115 D(19,12,13,18) 179.214 -DE/DX = 0.0 ! ! D116 D(10,13,17,16) 43.4685 -DE/DX = 0.0 ! ! D117 D(10,13,17,45) 169.0905 -DE/DX = 0.0 ! ! D118 D(10,13,17,46) -77.0894 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) -78.4762 -DE/DX = 0.0 ! ! D120 D(12,13,17,45) 47.1458 -DE/DX = 0.0 ! ! D121 D(12,13,17,46) 160.9659 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 160.7782 -DE/DX = 0.0 ! ! D123 D(18,13,17,45) -73.5998 -DE/DX = 0.0 ! ! D124 D(18,13,17,46) 40.2203 -DE/DX = 0.0 ! ! D125 D(10,13,18,47) -65.7643 -DE/DX = 0.0 ! ! D126 D(10,13,18,48) 54.397 -DE/DX = 0.0 ! ! D127 D(10,13,18,49) 172.2823 -DE/DX = 0.0 ! ! D128 D(12,13,18,47) 60.977 -DE/DX = 0.0 ! ! D129 D(12,13,18,48) -178.8617 -DE/DX = 0.0 ! ! D130 D(12,13,18,49) -60.9764 -DE/DX = 0.0 ! ! D131 D(17,13,18,47) 175.6254 -DE/DX = 0.0 ! ! D132 D(17,13,18,48) -64.2133 -DE/DX = 0.0 ! ! D133 D(17,13,18,49) 53.672 -DE/DX = 0.0 ! ! D134 D(10,14,15,16) -54.8152 -DE/DX = 0.0 ! ! D135 D(10,14,15,41) -178.7271 -DE/DX = 0.0 ! ! D136 D(10,14,15,42) 65.4028 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) 73.0488 -DE/DX = 0.0 ! ! D138 D(20,14,15,41) -50.8631 -DE/DX = 0.0 ! ! D139 D(20,14,15,42) -166.7333 -DE/DX = 0.0 ! ! D140 D(21,14,15,16) -171.923 -DE/DX = 0.0 ! ! D141 D(21,14,15,41) 64.1651 -DE/DX = 0.0 ! ! D142 D(21,14,15,42) -51.705 -DE/DX = 0.0 ! ! D143 D(10,14,20,22) -134.4095 -DE/DX = 0.0 ! ! D144 D(15,14,20,22) 99.2898 -DE/DX = 0.0 ! ! D145 D(21,14,20,22) -15.4043 -DE/DX = 0.0 ! ! D146 D(10,14,21,23) 114.4339 -DE/DX = 0.0 ! ! D147 D(15,14,21,23) -125.7823 -DE/DX = 0.0 ! ! D148 D(20,14,21,23) -8.9175 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 61.6428 -DE/DX = 0.0 ! ! D150 D(14,15,16,43) -60.5458 -DE/DX = 0.0 ! ! D151 D(14,15,16,44) -178.5212 -DE/DX = 0.0 ! ! D152 D(41,15,16,17) -175.9459 -DE/DX = 0.0 ! ! D153 D(41,15,16,43) 61.8655 -DE/DX = 0.0 ! ! D154 D(41,15,16,44) -56.11 -DE/DX = 0.0 ! ! D155 D(42,15,16,17) -58.2725 -DE/DX = 0.0 ! ! D156 D(42,15,16,43) 179.5389 -DE/DX = 0.0 ! ! D157 D(42,15,16,44) 61.5635 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) -56.6994 -DE/DX = 0.0 ! ! D159 D(15,16,17,45) 178.9834 -DE/DX = 0.0 ! ! D160 D(15,16,17,46) 63.2697 -DE/DX = 0.0 ! ! D161 D(43,16,17,13) 65.0873 -DE/DX = 0.0 ! ! D162 D(43,16,17,45) -59.23 -DE/DX = 0.0 ! ! D163 D(43,16,17,46) -174.9436 -DE/DX = 0.0 ! ! D164 D(44,16,17,13) -176.7013 -DE/DX = 0.0 ! ! D165 D(44,16,17,45) 58.9815 -DE/DX = 0.0 ! ! D166 D(44,16,17,46) -56.7322 -DE/DX = 0.0 ! ! D167 D(14,20,22,23) 41.4109 -DE/DX = 0.0 ! ! D168 D(14,20,22,50) 161.6378 -DE/DX = 0.0 ! ! D169 D(14,20,22,51) -80.0409 -DE/DX = 0.0 ! ! D170 D(14,21,23,22) 36.6338 -DE/DX = 0.0 ! ! D171 D(14,21,23,52) 156.6774 -DE/DX = 0.0 ! ! D172 D(14,21,23,53) -84.5221 -DE/DX = 0.0 ! ! D173 D(20,22,23,21) -51.7534 -DE/DX = 0.0 ! ! D174 D(20,22,23,52) -168.8129 -DE/DX = 0.0 ! ! D175 D(20,22,23,53) 68.907 -DE/DX = 0.0 ! ! D176 D(50,22,23,21) -168.9027 -DE/DX = 0.0 ! ! D177 D(50,22,23,52) 74.0378 -DE/DX = 0.0 ! ! D178 D(50,22,23,53) -48.2423 -DE/DX = 0.0 ! ! D179 D(51,22,23,21) 69.6386 -DE/DX = 0.0 ! ! D180 D(51,22,23,52) -47.4209 -DE/DX = 0.0 ! ! 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WEINBERG Job cpu time: 0 days 8 hours 1 minutes 55.4 seconds. File lengths (MBytes): RWF= 1624 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 8 16:27:23 2013.