Gaussian 09 GINC-KIMIK2077 CBGUSER 000275822 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 363.75219999999973 0 1 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21454.inp" -scrdir="/scratch/" chk=000275822.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 9 3 4 5 16 6 7 27 8 9 28 10 11 29 10 13 12 30 14 12 15 17 18 31 19 32 20 33 22 23 21 34 19 35 36 21 37 38 24 39 25 40 26 41 26 42 43 1.8121 1.4523 1.455 1.7809 1.7408 1.5548 1.5594 1.1159 1.5205 1.5459 1.1111 1.522 1.5183 1.1098 1.4221 1.3811 1.5094 1.1166 1.381 1.4151 1.3969 1.4 1.411 1.0871 1.411 1.087 1.3994 1.089 1.3974 1.3974 1.3987 1.0907 1.3927 1.089 1.0892 1.3971 1.0892 1.0889 1.3983 1.0961 1.3983 1.0949 1.3993 1.0887 1.3993 1.0889 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 5 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 10 1 1 1 6 6 12 7 7 8 7 7 12 9 9 11 8 8 18 10 10 19 11 11 20 2 2 22 12 12 21 13 13 19 14 14 18 15 15 21 17 17 20 16 16 24 16 16 25 22 22 26 23 23 26 24 24 25 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 16 5 16 16 6 7 27 7 27 27 8 9 28 9 28 28 10 11 29 11 29 29 10 13 13 6 12 30 12 30 30 8 14 14 12 15 15 11 17 17 18 31 31 19 32 32 20 33 33 22 23 23 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 120.2316 108.6497 108.0824 108.0662 107.8204 102.5791 112.9535 112.7401 109.9486 100.2422 110.3829 110.2436 102.5535 107.5309 113.4009 107.8634 112.9128 111.9766 102.3616 106.5211 113.1438 107.3339 113.3051 113.341 108.6393 130.3226 121.0368 107.5228 107.4798 105.9812 114.0171 110.516 110.8988 108.4507 130.5004 121.0479 118.7545 121.2359 120.0037 121.2791 119.2422 119.4785 117.9611 121.6186 120.4131 117.9356 121.5769 120.4842 120.003 120.15 119.847 119.785 119.9972 120.1995 120.2049 119.9227 119.8692 120.9857 119.0801 119.9322 121.0325 119.0564 119.9096 120.1743 119.7851 120.0406 120.1322 119.785 120.0827 119.9754 120.0863 119.9342 119.9504 120.2941 119.7517 119.8177 120.0413 120.1397 119.8379 120.0199 120.1413 120.2041 119.9061 119.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3 3 3 4 4 4 16 16 16 3 3 4 4 5 5 2 2 2 7 7 7 27 27 27 2 2 2 6 6 6 27 27 27 5 5 9 9 28 28 5 5 5 8 8 8 28 28 28 5 5 11 11 29 29 5 5 10 10 29 29 6 6 13 13 6 6 10 10 1 1 6 6 30 30 7 7 8 8 7 7 15 15 7 7 12 12 9 9 11 11 8 8 31 31 10 10 32 32 11 11 33 33 2 2 23 23 2 2 22 22 12 12 34 34 13 13 35 35 15 15 37 37 16 16 39 39 16 16 40 40 22 22 41 41 23 23 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 7 27 6 7 27 6 7 27 22 23 22 23 22 23 8 9 28 8 9 28 8 9 28 10 11 29 10 11 29 10 11 29 10 13 10 13 10 13 1 12 30 1 12 30 1 12 30 8 14 8 14 8 14 12 15 12 15 12 15 7 14 7 14 18 31 18 31 11 17 11 17 11 17 19 32 19 32 9 17 9 17 20 33 20 33 21 34 21 34 19 35 19 35 18 36 18 36 21 37 21 37 24 39 24 39 25 40 25 40 20 38 20 38 14 36 14 36 17 38 17 38 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 4.6976 117.4582 -119.089 -127.2961 -14.5355 108.9172 118.9624 -128.277 -4.8242 -147.852 30.5979 -16.4522 161.9977 97.4694 -84.0807 80.9143 -165.5132 -41.1571 -39.2918 74.2808 -161.3632 -155.5386 -41.966 82.39 -80.8004 166.6705 41.4855 39.5597 -72.9694 161.8455 155.9108 43.3817 -81.8033 25.0741 -154.5081 -88.2539 92.164 147.4765 -32.1056 80.2289 -38.8182 -164.5305 -169.8156 71.1373 -54.575 -44.9844 -164.0315 70.2562 -25.7958 154.5706 86.1278 -93.5057 -147.9719 32.3945 37.7348 -143.1524 -71.3217 107.791 162.7994 -18.0878 0.5133 -179.812 -179.8586 -0.1838 179.7313 0.6987 0.1934 -178.8391 -118.375 61.458 0.6965 -179.4706 126.2067 -53.9603 179.6624 -0.9972 0.0681 179.4086 -0.343 179.8244 -179.467 0.7004 -179.4697 0.4529 -0.3678 179.5547 179.5751 -1.0777 -0.5889 178.7584 -0.098 -179.5796 178.9467 -0.5349 0.0273 179.5939 -179.3207 0.2459 -0.0793 179.9923 179.9979 0.0696 179.8139 0.5452 1.3672 -177.9016 -179.8288 -0.5403 -1.3854 177.9031 0.146 -179.9564 -179.2016 0.696 -0.0125 -179.5755 179.4647 -0.0982 0.1926 -179.7047 -179.8792 0.2235 -0.5238 179.8862 178.7461 -0.8439 0.5606 -179.7884 -178.7318 0.9191 -0.2978 -179.9982 179.2918 -0.4086 0.2793 179.9798 -179.3712 0.3293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99385 LenC2= 17123 LenP2D= 52872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.08D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00664 0.01154 0.01171 0.01200 0.01332 0.01353 0.01478 0.01560 0.01762 0.02019 0.02072 0.02077 0.02098 0.02098 0.02102 0.02104 0.02106 0.02106 0.02110 0.02111 0.02117 0.02118 0.02119 0.02119 0.02134 0.02146 0.02176 0.02207 0.02235 0.02382 0.03751 0.04048 0.04503 0.04640 0.04833 0.05027 0.05266 0.06061 0.06628 0.08414 0.08755 0.08854 0.09543 0.10634 0.11241 0.12432 0.13812 0.14916 0.15128 0.15934 0.15968 0.15994 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16007 0.16174 0.18858 0.19401 0.20032 0.20822 0.21968 0.22000 0.22002 0.22004 0.22586 0.22665 0.24362 0.24482 0.24622 0.24721 0.24805 0.25026 0.25224 0.26668 0.27939 0.28368 0.29313 0.30011 0.30898 0.32117 0.32361 0.32571 0.32902 0.34119 0.34252 0.34738 0.34761 0.34902 0.34911 0.34922 0.34934 0.34940 0.34956 0.35021 0.35158 0.35236 0.36687 0.38837 0.41270 0.41663 0.41731 0.41881 0.43247 0.44367 0.45413 0.45682 0.45765 0.45775 0.45936 0.46025 0.46036 0.47434 0.47501 0.48333 0.60067 0.94107 RFO step: Lambda=-2.09580878D-07. 1 2 3 0.00185501 0.00000121 0.00000000 0.00000057 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 3.69017 3.09850 3.10104 3.73327 3.58968 2.91256 2.90980 2.08319 2.89691 2.92971 2.08004 2.90487 2.90606 2.08082 2.67915 2.65288 2.86569 2.08042 2.65015 2.70145 2.66853 2.67388 2.68063 2.07012 2.68111 2.06959 2.66971 2.07156 2.65259 2.65368 2.66521 2.07129 2.67483 2.07028 2.07054 2.67341 2.07021 2.06952 2.67384 2.06973 2.67338 2.06912 2.67453 2.06934 2.67495 2.06920 2.07017 2.13244 1.88940 1.86540 1.88855 1.85971 1.80055 1.91516 1.92933 1.80050 1.79103 2.00717 2.02262 1.77599 1.84219 1.99658 1.91290 1.98811 1.93667 1.76992 1.83612 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2.66518 2.07129 2.67493 2.07028 2.07054 2.67345 2.07020 2.06951 2.67377 2.06975 2.67330 2.06914 2.67452 2.06935 2.67495 2.06921 2.07015 2.13208 1.88924 1.86565 1.88903 1.85975 1.80029 1.91528 1.92956 1.80059 1.79093 2.00705 2.02243 1.77610 1.84217 1.99643 1.91297 1.98803 1.93675 1.76989 1.83600 1.99800 1.88873 1.99213 1.96272 1.90293 2.26795 2.11228 1.86972 1.90214 1.76580 1.99605 1.94660 1.96593 1.89289 2.27700 2.11217 2.07472 2.11950 2.08689 2.10631 2.09448 2.08240 2.06462 2.11518 2.10298 2.06413 2.11587 2.10301 2.10532 2.08255 2.09529 2.05709 2.06105 2.16438 2.10855 2.08059 2.09380 2.10530 2.09022 2.08755 2.10785 2.08893 2.08633 2.09276 2.09401 2.09640 2.09029 2.09554 2.09733 2.05218 2.09699 2.13358 2.05192 2.10401 2.12688 2.09636 2.08958 2.09721 2.09650 2.08901 2.09766 2.10483 2.08924 2.08906 0.18117 2.14427 -1.96598 -2.16318 -0.20009 1.97286 2.15395 -2.16615 0.00680 -2.60445 0.49953 -0.29860 2.80538 1.68880 -1.49040 1.38835 -2.89754 -0.76348 -0.66330 1.33399 -2.81513 -2.87481 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000020 0.008506 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.335487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 9 3 4 5 16 6 7 27 8 9 28 10 11 29 10 13 12 30 14 12 15 17 18 31 19 32 20 33 22 23 21 34 19 35 36 21 37 38 24 39 25 40 26 41 26 42 43 1.9528 1.6397 1.641 1.9756 1.8996 1.5413 1.5398 1.1024 1.533 1.5503 1.1007 1.5372 1.5378 1.1011 1.4177 1.4038 1.5165 1.1009 1.4024 1.4295 1.4121 1.415 1.4185 1.0955 1.4188 1.0952 1.4127 1.0962 1.4037 1.4043 1.4104 1.0961 1.4155 1.0955 1.0957 1.4147 1.0955 1.0951 1.4149 1.0953 1.4147 1.0949 1.4153 1.095 1.4155 1.095 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 5 2 2 2 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 10 1 1 1 6 6 12 7 7 8 7 7 12 9 9 11 8 8 18 10 10 19 11 11 20 2 2 22 12 12 21 13 13 19 14 14 18 15 15 21 17 17 20 16 16 24 16 16 25 22 22 26 23 23 26 24 24 25 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 16 5 16 16 6 7 27 7 27 27 8 9 28 9 28 28 10 11 29 11 29 29 10 13 13 6 12 30 12 30 30 8 14 14 12 15 15 11 17 17 18 31 31 19 32 32 20 33 33 22 23 23 21 34 34 19 35 35 18 36 36 21 37 37 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 122.18 108.2544 106.8798 108.2062 106.5536 103.1636 109.7307 110.5423 103.1611 102.6182 115.0021 115.8879 101.7567 105.5495 114.3958 109.6009 113.9101 110.9632 101.409 105.2022 114.4714 108.203 114.1477 112.4581 109.0273 129.9458 121.0248 107.1317 108.9889 101.1643 114.3708 111.5245 112.6403 108.4564 130.4628 121.0171 118.8673 121.4366 119.5755 120.6816 120.0075 119.3108 118.2941 121.1916 120.4909 118.2668 121.2284 120.4946 120.6205 119.3281 120.05 117.8564 118.0828 124.0224 120.8099 119.2129 119.963 120.6253 119.76 119.6083 120.7707 119.6866 119.5391 119.9082 119.9795 120.1121 119.7655 120.0683 120.1653 117.5751 120.1537 122.2463 117.5602 120.558 121.86 120.1102 119.7291 120.1594 120.1182 119.6953 120.1855 120.6022 119.7018 119.6922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 3 3 3 4 4 4 16 16 16 3 3 4 4 5 5 2 2 2 7 7 7 27 27 27 2 2 2 6 6 6 27 27 27 5 5 9 9 28 28 5 5 5 8 8 8 28 28 28 5 5 11 11 29 29 5 5 10 10 29 29 6 6 13 13 6 6 10 10 1 1 6 6 30 30 7 7 8 8 7 7 15 15 7 7 12 12 9 9 11 11 8 8 31 31 10 10 32 32 11 11 33 33 2 2 23 23 2 2 22 22 12 12 34 34 13 13 35 35 15 15 37 37 16 16 39 39 16 16 40 40 22 22 41 41 23 23 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 7 27 6 7 27 6 7 27 22 23 22 23 22 23 8 9 28 8 9 28 8 9 28 10 11 29 10 11 29 10 11 29 10 13 10 13 10 13 1 12 30 1 12 30 1 12 30 8 14 8 14 8 14 12 15 12 15 12 15 7 14 7 14 18 31 18 31 11 17 11 17 11 17 19 32 19 32 9 17 9 17 20 33 20 33 21 34 21 34 19 35 19 35 18 36 18 36 21 37 21 37 24 39 24 39 25 40 25 40 20 38 20 38 14 36 14 36 17 38 17 38 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 10.305 122.7773 -112.719 -124.0291 -11.5568 112.9469 123.3307 -124.197 0.3067 -149.2445 28.5945 -17.1145 160.7245 96.7302 -85.4308 79.5221 -166.0478 -43.7739 -38.0136 76.4165 -161.3096 -164.7459 -50.3157 71.9581 -77.7143 169.6374 45.6781 39.2434 -73.4049 162.6359 165.405 52.7567 -71.2025 22.5552 -157.9836 -88.8382 90.6229 146.1808 -34.3581 78.7284 -42.1647 -171.4328 -172.3912 66.7157 -62.5524 -45.7243 -166.6174 64.1145 -26.112 156.8336 84.2508 -92.8035 -149.7253 33.2203 38.1721 -145.8388 -69.5946 106.3946 163.3986 -20.6122 2.2392 179.6244 -177.2787 0.1065 -179.7071 2.0455 -0.3016 -178.5489 -112.7909 67.1592 7.0689 -172.9809 135.7778 -44.2721 176.9652 -4.1909 0.2259 179.0698 -5.1063 174.9432 178.8284 -1.1221 -175.3053 4.2569 0.656 -179.7818 -179.2119 -0.5803 0.7389 179.3705 0.166 -178.9038 178.4261 -0.6437 -0.3599 178.9485 -179.2126 0.0958 0.2088 -179.9426 -179.3502 0.4983 178.7826 0.5574 1.0831 -177.1422 -178.8899 -0.5583 -1.1952 177.1364 0.1226 179.7616 -178.4988 1.1403 0.1666 -179.1428 179.2377 -0.0717 -0.6014 179.7599 179.5503 -0.0884 -0.1581 -179.739 178.0275 -1.5534 0.3825 -179.9843 -177.926 1.7073 -0.5915 -179.8831 178.9876 -0.304 0.4755 179.7672 -179.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.75219999999973 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.679948 0.000000 4.910812 1.452300 0.000000 5.856147 1.454971 2.520704 0.000000 3.296597 1.780891 2.633421 2.625951 0.000000 2.713040 2.783659 2.854527 3.797365 1.554824 0.000000 4.201783 2.783910 3.728052 2.857775 1.559369 2.389837 0.000000 4.067756 3.283121 3.215995 3.848330 2.399422 1.520538 2.389364 0.000000 1.812128 4.112726 4.355563 5.053012 2.501076 1.545917 2.929465 2.478709 0.000000 4.765349 3.278829 3.704897 3.324380 2.400912 2.390962 1.522022 1.422121 3.139890 0.000000 3.769923 4.080358 4.979557 4.308406 2.466474 2.880504 1.518325 3.087805 2.549251 2.449265 0.000000 2.684261 4.573122 5.199417 5.176338 2.797011 2.562731 2.524852 3.099134 1.509401 3.087293 1.415071 0.000000 4.968485 4.317294 3.852754 4.838314 3.724430 2.633864 3.707406 1.381093 3.425463 2.440320 4.326949 4.192365 0.000000 6.083291 4.312783 4.651586 3.988479 3.726873 3.708257 2.637010 2.440358 4.376909 1.380982 3.410828 4.172770 2.846448 0.000000 4.884648 5.162790 6.208678 5.108339 3.706042 4.276218 2.540928 4.343511 3.826579 3.444899 1.396896 2.435298 5.498220 4.025543 0.000000 4.834401 1.740770 2.590142 2.587943 2.748123 3.865863 3.951584 4.787211 4.892670 4.825521 4.941833 5.318906 5.875346 5.939456 5.898072 0.000000 3.155390 5.926537 6.560574 6.513754 4.146107 3.860350 3.812524 4.369162 2.510516 4.351399 2.431471 1.399961 5.299996 5.268041 2.802568 6.513357 0.000000 6.252534 5.144322 4.767475 5.308362 4.687980 3.866093 4.276450 2.392811 4.586283 2.776021 4.927936 5.042811 1.410952 2.440573 5.871057 6.824860 6.074613 0.000000 6.716978 5.142218 5.103973 4.950391 4.688597 4.275232 3.868146 2.775606 4.966140 2.392421 4.562106 5.034476 2.439985 1.410980 5.253897 6.851709 6.060638 1.392660 0.000000 5.152724 6.391623 7.382729 6.461084 4.804683 5.153785 3.823309 5.318306 4.313536 4.608662 2.421664 2.804297 6.375245 5.149389 1.399358 6.994939 2.422789 6.770629 6.238990 0.000000 4.428904 6.713483 7.532782 7.062956 4.980495 4.987609 4.318174 5.329436 3.801403 4.976941 2.800090 2.426168 6.291930 5.681917 2.423913 7.261195 1.398653 6.860750 6.594814 1.397083 0.000000 5.775081 2.720208 3.813012 2.909070 3.606651 4.967384 4.457498 5.797943 5.852069 5.542853 5.375768 5.976454 6.968293 6.541361 6.054447 1.397355 7.078356 7.790748 7.607241 7.147737 7.601258 0.000000 4.600719 2.723097 2.974457 3.859158 3.470624 4.176374 4.911825 5.326765 5.081360 5.685275 5.721508 5.777961 6.293606 6.894353 6.785559 1.397379 6.877208 7.413158 7.669905 7.742131 7.781474 2.422740 0.000000 6.397508 4.021852 4.957873 4.297468 4.783723 6.068507 5.704242 7.052044 6.802539 6.866214 6.442561 6.930002 8.226906 7.907598 7.039134 2.420793 7.896834 9.122133 8.982668 7.996874 8.385474 1.398282 2.799027 0.000000 5.359279 4.023681 4.345161 4.990694 4.681625 5.438872 6.066173 6.669347 6.150814 6.981701 6.733864 6.759005 7.662908 8.202298 7.677607 2.420554 7.716442 8.801314 9.035798 8.532721 8.549049 2.798541 1.398335 2.426147 0.000000 6.209884 4.532981 5.170047 5.164437 5.225294 6.264015 6.400254 7.424258 6.929315 7.490868 7.048425 7.276868 8.527446 8.644711 7.787270 2.792239 8.186334 9.568166 9.619270 8.645643 8.826240 2.420519 2.420871 1.399266 1.399334 0.000000 2.823416 2.402653 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74382 1.22404 0.97417 1.01117 1.08083 0.92680 1.79607 1.79400 1.79845 0.22803 0.22809 0.22785 0.83650 0.81149 0.86675 0.81860 0.77234 0.86934 0.74088 1.22759 0.97482 1.00604 1.14024 0.43557 1.80058 1.79995 1.80026 0.20822 0.20828 0.20713 0.76097 0.74632 0.75785 0.49104 0.41034 0.21260 1.13251 0.85909 0.95311 1.03164 1.23907 1.08995 1.08816 0.44816 0.34962 0.36332 1.13250 0.85910 0.95262 1.03146 1.24369 1.20597 0.96781 0.45495 0.44235 0.27547 1.17429 0.81377 0.70239 0.79313 0.84841 0.92229 0.88051 0.05727 0.35648 0.11357 1.17431 0.81387 0.71484 0.66887 0.88091 0.86220 0.88416 0.13803 0.07077 0.12854 1.17425 0.81385 0.71162 0.75318 0.83924 0.87922 0.93035 0.03832 0.08544 0.31436 1.17433 0.81377 0.75107 0.38580 0.82234 0.88725 0.90393 0.08848 -0.06730 -0.17715 1.17443 0.81379 0.71509 0.87045 0.86701 0.82279 0.88948 0.17335 0.14991 0.19700 1.17435 0.81372 0.75425 0.38452 0.83233 0.86523 0.90786 0.09338 -0.05323 -0.21362 1.17436 0.81368 0.75363 0.40369 0.84169 0.83796 0.92022 0.01613 0.04574 -0.18885 1.17431 0.81379 0.75171 0.36577 0.85178 0.86340 0.90154 0.04328 0.03966 -0.20145 1.17433 0.81401 0.75038 0.56232 0.81784 0.89019 0.93271 0.19040 0.10808 0.23329 1.17432 0.81401 0.75027 0.55904 0.81958 0.88785 0.93493 0.19435 0.11621 0.21707 1.17434 0.81398 0.75173 0.55135 0.84396 0.85188 0.94260 0.15813 0.15775 0.21755 1.17423 0.81384 0.74584 0.52215 0.86178 0.86140 0.95012 0.09705 0.04701 -0.00185 1.17435 0.81398 0.75312 0.54550 0.83300 0.85018 0.94916 0.11360 0.11309 0.20310 1.17438 0.81413 0.75544 0.51916 0.81032 0.89994 0.90987 0.17721 0.16124 0.01012 1.17439 0.81413 0.75620 0.51850 0.81486 0.89118 0.91205 0.21355 0.11280 0.02041 1.17439 0.81410 0.75609 0.52006 0.83908 0.84823 0.93318 0.16670 0.14695 0.03624 1.17437 0.81412 0.75426 0.52777 0.84643 0.85884 0.92003 0.18878 0.19059 -0.02196 1.17437 0.81402 0.75451 0.53652 0.85295 0.82821 0.93892 0.11629 0.08448 0.17147 1.17437 0.81402 0.75535 0.52469 0.84426 0.84388 0.93286 0.06829 0.13641 0.14389 1.17439 0.81412 0.75721 0.51415 0.84659 0.83843 0.93575 0.08913 0.14674 0.08937 1.17439 0.81412 0.75733 0.51574 0.85169 0.83269 0.93639 0.12364 0.10423 0.10070 1.17442 0.81412 0.75987 0.52764 0.85697 0.84118 0.91278 0.17982 0.18316 -0.02751 0.50118 0.13323 0.50464 0.17019 0.50629 0.17387 0.50542 0.17322 0.51947 0.22524 0.51934 0.23155 0.51908 0.23219 0.51752 0.22354 0.51890 0.25151 0.51886 0.25149 0.51880 0.24711 0.51872 0.24586 0.50843 0.20844 0.51011 0.21800 0.51724 0.23976 0.51702 0.23960 0.51718 0.24212 -1.2033 -3.9749 0.1397 4.1554 -146.3670 -165.7776 -157.0625 -16.2235 2.5967 8.6534 10.0354 -9.3752 -0.6602 -16.2235 2.5967 8.6534 29.3817 -18.6495 -112.1431 -64.5988 -94.7533 -35.3005 -24.9774 -9.7604 -33.4314 10.4514 -6514.3689 -3541.1860 -1914.1800 65.3670 302.0721 158.4774 121.2726 242.0865 163.2530 -1482.1403 -1321.7714 -892.7804 29.8509 55.4239 51.4554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.75219999999973 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837574 0.000000 5.065706 1.639657 0.000000 6.177617 1.641002 2.871824 0.000000 3.324013 1.975559 2.936087 2.936239 0.000000 2.828491 2.886902 3.023444 4.014673 1.541262 0.000000 4.293668 2.899771 4.014034 3.045840 1.539800 2.404860 0.000000 4.228356 3.323947 3.367348 3.941736 2.385025 1.532978 2.398510 0.000000 1.952756 4.238419 4.518518 5.296206 2.461730 1.550334 2.948454 2.519547 0.000000 4.915606 3.308073 3.906783 3.364456 2.381254 2.403569 1.537192 1.417746 3.190085 0.000000 3.870624 4.239767 5.263166 4.542622 2.444944 2.895983 1.537822 3.103592 2.560395 2.490936 0.000000 2.835491 4.752547 5.445332 5.447047 2.788639 2.577486 2.555620 3.107172 1.516458 3.123955 1.429548 0.000000 5.151742 4.355838 3.950838 4.902849 3.741645 2.661638 3.739495 1.403843 3.471909 2.456096 4.350048 4.190558 0.000000 6.263185 4.328902 4.849108 3.936508 3.735064 3.741489 2.669766 2.454747 4.448017 1.402398 3.463572 4.215674 2.863947 0.000000 4.991950 5.345945 6.528205 5.341818 3.714116 4.306492 2.573754 4.361420 3.850176 3.487778 1.412127 2.455698 5.514849 4.069553 0.000000 5.071708 1.899577 2.847040 2.842101 3.036522 4.129282 4.146289 4.998071 5.164323 4.988966 5.192987 5.634947 6.102087 6.084712 6.157329 0.000000 3.366172 6.145545 6.822447 6.813320 4.172034 3.889975 3.853907 4.361471 2.539283 4.373115 2.454827 1.414957 5.256712 5.276730 2.819329 6.894822 0.000000 6.452766 5.167518 4.875347 5.302671 4.715692 3.904339 4.322229 2.422980 4.650919 2.807156 4.967500 5.054723 1.418530 2.464003 5.897496 7.025901 6.029260 0.000000 6.921055 5.154511 5.258950 4.886464 4.711835 4.318840 3.909536 2.805074 5.044534 2.421613 4.609612 5.064829 2.462004 1.418782 5.285099 7.016764 6.038085 1.415461 0.000000 5.304629 6.613593 7.711423 6.731146 4.839061 5.197853 3.871217 5.330387 4.353792 4.646116 2.454026 2.837459 6.365145 5.170142 1.412749 7.323785 2.443691 6.756642 6.232316 0.000000 4.620412 6.954654 7.838779 7.368432 5.024232 5.030667 4.372513 5.328985 3.841637 5.006379 2.837430 2.456727 6.252138 5.688766 2.447516 7.649127 1.410368 6.811383 6.563131 1.414707 0.000000 6.030611 2.840869 4.066815 3.069465 3.851277 5.188345 4.599974 5.941988 6.104899 5.632068 5.599883 6.281376 7.124365 6.593912 6.294173 1.403689 7.469961 7.907304 7.674843 7.477666 8.005373 0.000000 4.849742 2.844609 3.131274 4.105882 3.730814 4.458050 5.096517 5.560484 5.375722 5.859952 5.967805 6.104980 6.553095 7.058446 7.039673 1.404265 7.283470 7.644916 7.862518 8.076587 8.187358 2.479534 0.000000 6.693430 4.157631 5.200024 4.467173 5.041761 6.326933 5.862481 7.231013 7.102817 6.981264 6.693464 7.282990 8.421893 7.982607 7.305848 2.410637 8.361202 9.271777 9.076051 8.376583 8.861806 1.414933 2.845912 0.000000 5.660258 4.159941 4.512621 5.227902 4.949958 5.747256 6.255349 6.922748 6.490585 7.164030 7.000109 7.130957 7.947955 8.366641 7.950322 2.410735 8.194484 9.050446 9.233501 8.909151 9.023215 2.845764 1.414693 2.458970 0.000000 6.523861 4.674145 5.377294 5.370269 5.492790 6.557583 6.575794 7.648209 7.264855 7.643452 7.313851 7.655928 8.776830 8.766278 8.063250 2.774796 8.685595 9.774377 9.768101 9.040057 9.328965 2.452415 2.452497 1.415302 1.415523 0.000000 2.890024 2.471801 3.518022 3.520030 1.102376 2.242082 2.251324 3.394710 2.681998 3.398954 2.698514 2.907421 4.736913 4.741506 3.821423 2.770148 4.125887 5.776304 5.777016 4.810969 4.938356 3.485093 3.309871 4.467928 4.332222 4.816272 0.000000 2.864948 2.976842 2.584580 4.366757 2.233490 1.100712 3.399392 2.220220 2.199124 3.318108 3.962341 3.511609 2.946155 4.577263 5.373653 4.042865 4.720072 4.308382 4.961463 6.227125 5.955907 5.289149 4.062272 6.334428 5.360702 6.359411 2.728225 0.000000 5.176424 3.011223 4.390212 2.631476 2.233418 3.403675 1.101125 3.329937 4.007059 2.227178 2.207058 3.472714 4.597990 2.958243 2.730356 4.077592 4.653715 4.986517 4.327931 4.136181 4.923602 4.204877 5.238247 5.474968 6.296053 6.390648 2.735720 4.307341 0.000000 2.420282 5.077123 5.084142 6.145376 3.444671 2.206347 3.833995 2.804380 1.100911 3.716677 3.385508 2.190199 3.327099 4.804987 4.574108 6.104344 2.786064 4.505294 5.122101 4.885642 4.154802 7.124505 6.208976 8.124793 7.340595 8.214005 3.754101 2.588354 4.926063 0.000000 5.111122 4.826376 4.097569 5.613419 4.283411 2.965269 4.578338 2.182595 3.677682 3.454096 5.099242 4.684551 1.095460 3.959205 6.338558 6.444268 5.664552 2.188425 3.455246 7.093842 6.799423 7.598608 6.672480 8.824293 8.046857 9.015835 5.173434 2.883255 5.496514 3.305282 0.000000 6.964127 4.789800 5.550573 4.062521 4.275775 4.582852 2.977881 3.452943 5.210300 2.181443 3.708882 4.720347 3.959053 1.095180 3.961618 6.421376 5.691741 3.456565 2.188460 5.092320 5.855155 6.707048 7.532937 8.077894 8.769514 9.003618 5.182962 5.476205 2.891807 5.665706 5.054215 0.000000 5.873801 5.411383 6.734529 5.084526 4.083268 4.913701 2.775359 4.824582 4.728652 3.703666 2.170776 3.447141 5.977697 4.052179 1.096224 6.202214 3.915540 6.196339 5.370855 2.179128 3.441596 6.134442 7.245765 7.160252 8.123557 8.080269 4.237756 5.975843 2.492845 5.505533 6.896239 3.667312 0.000000 3.201518 6.749095 7.231630 7.589919 4.800351 4.251062 4.725091 4.831678 2.731695 5.114364 3.446021 2.171945 5.560338 6.050154 3.915271 7.444087 1.096077 6.432427 6.647607 3.437673 2.175929 8.136495 7.649178 8.966104 8.528093 9.138566 4.707291 4.895303 5.607330 2.635247 5.770929 6.577722 5.011490 0.000000 7.273614 6.090562 5.598351 6.233412 5.745436 4.825276 5.416223 3.418823 5.522961 3.902551 6.018506 6.008867 2.180648 3.451330 6.923723 7.947508 6.893245 1.095548 2.176249 7.708679 7.691190 8.874834 8.493390 10.233002 9.906427 10.690213 6.797505 5.085570 6.072960 5.220921 2.518194 4.354700 7.232826 7.197222 0.000000 7.997401 6.072055 6.181516 5.602345 5.740495 5.413030 4.831918 3.900614 6.102240 3.417065 5.493456 6.023911 3.449480 2.180193 5.988152 7.934264 6.906700 2.175611 1.095682 6.885315 7.300255 8.508268 8.837857 9.919695 10.201081 10.681136 6.799217 6.045565 5.105464 6.142740 4.353627 2.517195 5.955780 7.534045 2.496926 0.000000 6.339368 7.495933 8.675680 7.458622 5.809149 6.260162 4.748930 6.322780 5.449250 5.520171 3.444255 3.932951 7.329069 5.875518 2.177777 8.145248 3.437563 7.600289 6.948557 1.095507 2.180962 8.155794 8.959788 9.000388 9.727173 9.739922 5.753003 7.299994 4.832394 5.962619 8.100526 5.627747 2.509117 4.344469 8.531681 7.487301 0.000000 5.302430 8.025387 8.875599 8.461309 6.081697 6.011781 5.467306 6.319677 4.714629 6.053255 3.932569 3.446949 7.152885 6.672126 3.441071 8.660329 2.176283 7.685328 7.469087 2.181230 1.095141 9.002228 9.136660 9.791767 9.912413 10.212942 5.941595 6.885303 6.002241 4.878609 7.637395 6.819217 4.348192 2.506566 8.502180 8.154785 2.514619 0.000000 6.506710 2.934350 4.360803 2.572453 3.912055 5.353794 4.296042 5.869086 6.292508 5.313837 5.374251 6.274581 7.059518 6.104458 5.911973 2.171280 7.471136 7.671461 7.253490 7.168478 7.867657 1.095254 3.458108 2.203484 3.940073 3.458956 3.726955 5.632357 3.671568 7.327307 7.671042 6.061486 5.580410 8.250244 8.659368 7.999801 7.763948 8.886207 0.000000 4.457890 2.947793 2.696321 4.437354 3.708459 4.047802 5.191230 5.180567 4.999398 5.735980 6.033074 5.967051 6.020344 6.961658 7.240440 2.175836 7.145871 7.198048 7.604470 8.232129 8.193115 3.460623 1.094929 3.940049 2.198972 3.456260 3.440966 3.418296 5.534185 5.690281 5.982388 7.578413 7.566131 7.393126 7.968736 8.609839 9.189451 9.127058 4.342750 0.000000 7.577983 5.017391 6.164321 5.049754 5.852166 7.224657 6.483120 8.057711 7.949227 7.662092 7.266999 7.974289 9.279527 8.573702 7.703616 3.408671 8.995182 10.048739 9.732312 8.752380 9.354220 2.176668 3.940894 1.095050 3.450020 2.181628 5.275727 7.321276 5.947920 9.001999 9.752037 8.542398 7.435753 9.660842 11.030308 10.518957 9.265420 10.257867 2.542597 5.034905 0.000000 5.899677 5.020523 5.116759 6.209354 5.710564 6.307949 7.102242 7.562351 6.959443 7.954235 7.759989 7.725372 8.506672 9.198362 8.759070 3.408594 8.717263 9.684389 9.990480 9.636547 9.621365 3.940701 2.176027 3.450109 1.094975 2.182045 5.069870 5.781850 7.243802 7.716264 8.477723 9.673978 9.018121 8.929053 10.488815 10.984559 10.483389 10.458724 5.034908 2.535327 4.353000 0.000000 7.311148 5.769598 6.431924 6.424647 6.533291 7.582176 7.600525 8.715971 8.205445 8.712227 8.258875 8.571041 9.848130 9.839292 8.942141 3.870282 9.523731 10.863195 10.857666 9.851783 10.126062 3.442510 3.442459 2.177066 2.177161 1.095487 5.793741 7.361866 7.392042 9.145468 10.060911 10.051478 8.951293 9.942528 11.777184 11.769241 10.505910 10.960014 4.366540 4.362609 2.508271 2.508722 0.000000 0.2487410 0.1454905 0.1216859 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 300 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99385 LenC2= 16929 LenP2D= 51957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1854.78021411468 -1854.75987002009 0.020344094588 -1855.23784150079 -0.477971480695 -1855.23510831500 0.002733185787 -1855.37808013870 -0.142971823704 -1855.40252140602 -0.024441267315 -1855.40500670791 -0.002485301894 -1855.40525803296 -0.000251325049 -1855.40527905543 -0.000021022466 -1855.40528381570 -0.000004760275 -1855.40557727640 -0.000293460702 -1855.40558968382 -0.000012407419 -1855.40558905563 0.000000628193 -1855.40558978806 -0.000000732435 -1855.40558980305 -0.000000014985 -1855.40558980468 -0.000000001626 -1855.40558980484 -0.000000000166 -1855.40558980490 -0.000000000055 -1855.40558980486 0.000000000038 -1855.40558980 19 1.850267816435e+03 -9.721638592904e+03 3.334874032308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73416093e-01 -1.56386190e+00 5.49625197e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022972769 -0.026461506 0.025103358 -0.011819506 -0.107345526 0.029154613 0.038339255 0.131607619 0.127760781 -0.025843331 0.048008425 -0.175261149 -0.056603851 -0.038948060 0.020554831 0.003545729 0.007654424 0.004304581 0.005836242 0.000992782 -0.008086553 0.006346473 -0.009552186 -0.013031646 -0.012027585 0.021011935 -0.006016648 0.012327823 -0.002177247 0.009572545 0.008706878 0.002236452 -0.001431126 -0.002769926 0.004746432 -0.000882838 -0.003587277 0.006276530 0.006817927 -0.005834939 0.003738039 -0.006077160 -0.001646685 -0.001125413 -0.005679688 0.043974679 -0.038706701 0.000079452 -0.004133451 -0.001417868 0.004290215 -0.000658306 0.007141725 0.011715736 -0.006427852 0.002532787 -0.011531916 -0.005355722 -0.003651942 -0.009803331 -0.006186784 -0.007210572 0.006404953 -0.009148984 0.002031324 -0.015262370 -0.004755335 0.006953680 0.014783980 0.002733009 -0.003117572 -0.005524436 0.003761789 -0.000956771 0.006042807 0.008145486 -0.008128813 0.000207311 0.004430752 0.008706818 -0.002537145 -0.005185567 -0.003283984 -0.002580341 -0.002223332 -0.001310211 0.004964059 0.006448459 -0.002528113 -0.005322765 0.001926726 0.001316446 0.005215429 -0.000948031 -0.000675583 -0.005518590 0.001688162 0.001362130 -0.004248695 -0.000122119 -0.000380339 0.003373701 -0.001556120 0.004261957 0.001258654 -0.002286073 0.003647145 -0.001710988 -0.002380144 -0.002404197 -0.002888506 -0.002875258 -0.003312174 0.001044351 -0.000962390 0.001418726 0.000884735 -0.000859827 0.001403518 -0.000117866 0.000840845 -0.001652618 -0.003634646 0.001609897 -0.000413183 0.003561791 0.002563424 -0.002288314 0.000052594 0.175261149 0.027201487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1855.48886862458 -1855.48886357656 0.000005048020 -1855.48885094303 0.000012633532 -1855.48886748466 -0.000016541628 -1855.48929680785 -0.000429323196 -1855.48930418146 -0.000007373608 -1855.48929492245 0.000009259013 -1855.48930484305 -0.000009920604 -1855.48930537646 -0.000000533407 -1855.48930537895 -0.000000002493 -1855.48930538005 -0.000000001099 -1855.48930538020 -0.000000000145 -1855.48930538023 -0.000000000037 -1855.48930538 13 1.848034728901e+03 -9.565498479487e+03 3.258570044163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.685714 -88.276814 -18.752217 -18.751864 -9.982979 -9.961265 -9.956849 -9.941118 -9.939040 -9.937852 -9.935498 -9.935250 -9.934996 -9.931876 -9.931638 -9.931059 -9.923075 -9.921339 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0.843984 0.859341 0.862865 0.873587 0.894626 0.906665 0.906946 0.922133 0.926897 0.933015 0.945530 0.948509 0.956636 0.969534 0.974344 0.989432 1.002179 1.008150 1.020733 1.030556 1.053407 1.074969 1.092548 1.104573 1.121937 1.127738 1.143656 1.150936 1.158394 1.184633 1.193520 1.206013 1.216407 1.247373 1.266670 1.284550 1.302925 1.308817 1.344415 1.376630 1.429841 1.460988 1.473638 1.493731 1.552757 1.579721 5.095142 5.196175 5.206517 5.921672 5.931779 5.949737 7.461393 8.728861 22.264132 22.285591 22.390594 22.504404 22.512244 22.531809 22.551920 22.569754 22.575987 22.588648 22.613579 22.617342 22.642743 22.673145 22.681305 22.683709 22.697047 22.701990 22.718259 22.750443 22.776847 22.803984 41.442367 41.461058 191.715714 217.608877 137.017060 121.097915 29.119187 29.119206 15.958159 15.954911 15.953432 15.955788 15.955402 15.953683 15.954759 15.953673 15.954881 15.956159 15.955972 15.956291 15.955684 15.954027 15.954330 15.955788 15.952648 15.952533 15.954566 15.955771 15.954843 15.956302 21.398510 18.405777 20.480541 20.496908 20.497323 17.467623 17.473534 17.476047 2.567934 2.837266 1.402044 1.536796 1.522183 1.809500 1.810307 1.830459 1.835499 1.627504 1.948304 1.647059 1.741341 1.815571 2.132839 1.673048 1.520412 1.523413 1.412747 1.422532 1.817847 1.479042 1.366994 1.198808 1.205158 1.209398 1.343296 1.470846 1.465844 1.321696 1.332422 1.415475 1.453312 1.579133 1.200028 1.360576 1.439863 1.369391 1.635404 1.757955 1.585572 1.442135 1.114103 1.385046 1.421930 1.505131 1.245067 1.371820 1.214765 1.439613 1.384786 1.487405 1.441811 2.136131 2.168008 1.277304 1.183122 1.473753 1.969857 1.493345 1.623524 2.157764 2.016455 1.791542 1.588894 1.866391 2.009191 2.440673 1.396027 1.621755 1.528345 1.579183 2.014641 2.566765 2.583512 2.625074 1.465670 1.735127 1.503284 1.357627 1.402188 1.329818 1.298688 1.393356 1.172550 1.320887 1.246627 1.273359 1.257462 1.245937 1.293339 1.339838 1.323623 1.393648 1.455791 1.437284 1.468160 1.527086 1.565899 1.497641 1.361020 1.724435 0.981019 1.247334 1.126837 1.110042 1.257428 1.288836 1.350223 1.341313 1.254720 1.287542 1.291757 1.289785 1.398596 1.392123 1.594893 1.420604 1.722787 1.778954 1.705933 1.709124 1.724962 1.696939 1.677291 1.626706 1.760949 1.661586 1.735244 1.574821 1.723901 1.795445 1.674832 1.654089 1.720809 1.805064 1.677300 1.985567 1.899565 1.872029 1.896984 1.802439 1.927871 1.715250 1.962231 1.794000 1.825805 2.066735 1.994423 2.166485 2.162136 2.125733 2.120900 1.895770 1.930916 1.856486 1.708417 1.940516 1.813603 2.170396 2.379445 2.306415 2.198213 2.164710 1.942343 2.122889 2.135980 2.326076 2.422847 2.292937 2.227877 2.748210 3.026692 3.289420 2.208392 2.121160 3.154613 2.276455 2.154371 2.133036 2.258414 2.110746 2.220907 2.714438 2.571186 2.461673 2.433469 2.485248 2.461743 2.555598 2.713453 2.729338 2.735665 2.679507 2.547610 2.659054 2.683935 2.728233 2.722191 2.717270 2.880461 2.892496 2.884102 2.876799 2.907654 2.934930 2.956220 2.947660 2.825189 3.039832 2.993139 2.913159 3.010747 3.113602 3.063243 2.986967 3.286700 3.062571 2.977339 3.012539 2.653935 2.705262 2.825504 2.815077 2.936591 2.960462 2.628519 2.875664 2.992479 2.941947 3.229257 2.921160 2.714305 2.829142 3.047730 3.286910 3.787792 2.976987 3.045617 3.502860 3.365324 4.616945 13.877725 13.861260 13.830048 16.522826 16.530452 16.560002 29.790180 34.784266 57.408334 57.409427 57.406175 57.411749 57.408521 57.406153 57.406730 57.404400 57.407364 57.411238 57.403486 57.398231 57.394781 57.400990 57.389983 57.395274 57.384637 57.396460 57.399583 57.382354 57.390090 57.393579 105.855079 105.852344 495.469366 561.790666 1.848034728901D+03 PT7635.900S 2018-03-19T23:47:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.008350 1.071317 -0.554617 -0.565917 -0.662098 -0.336491 -0.539832 0.417480 -0.673312 0.441208 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22402 0.97437 1.01166 1.08066 0.93259 1.79569 1.79355 1.79790 0.22856 0.22866 0.22835 0.82566 0.79926 0.85398 0.85216 0.80985 0.90475 0.74104 1.22736 0.97810 1.00482 1.12727 0.63279 1.79818 1.79693 1.79607 0.20978 0.20944 0.20818 0.70772 0.69484 0.69869 0.53188 0.46136 0.28316 1.13286 0.85892 0.97767 1.02020 1.22694 1.06134 0.97217 0.49383 0.40902 0.37902 1.13285 0.85893 0.97731 1.01903 1.23724 1.19189 0.83284 0.49985 0.48465 0.30330 1.17452 0.81373 0.71619 0.78921 0.79739 0.88026 0.87269 0.08207 0.34128 0.08568 1.17430 0.81391 0.71789 0.66293 0.88212 0.85712 0.89514 0.15483 0.06661 0.12896 1.17426 0.81388 0.71477 0.73547 0.84432 0.87007 0.93327 0.05118 0.08473 0.31240 1.17435 0.81382 0.74960 0.41339 0.81880 0.87972 0.90097 0.11255 -0.06193 -0.19415 1.17457 0.81378 0.72256 0.86502 0.84069 0.78377 0.89099 0.16953 0.15608 0.18761 1.17438 0.81376 0.75279 0.41761 0.82101 0.85905 0.90961 0.11435 -0.05464 -0.22459 1.17440 0.81373 0.75288 0.43185 0.83397 0.82676 0.91472 0.01607 0.06109 -0.20804 1.17434 0.81383 0.75115 0.40500 0.85488 0.85132 0.89459 -0.00477 0.07528 -0.22758 1.17437 0.81404 0.75072 0.57171 0.80613 0.88256 0.93131 0.19132 0.10558 0.22384 1.17436 0.81404 0.75068 0.56776 0.80596 0.88252 0.93350 0.19789 0.11130 0.20896 1.17437 0.81401 0.75148 0.56641 0.84771 0.83492 0.93776 0.14494 0.16746 0.20798 1.17447 0.81389 0.74940 0.56310 0.81098 0.81026 0.94321 0.10328 0.09520 -0.04313 1.17438 0.81400 0.75388 0.56124 0.84075 0.82690 0.94666 0.10800 0.13933 0.19445 1.17442 0.81416 0.75570 0.53107 0.80100 0.89672 0.90373 0.18893 0.15727 0.00442 1.17443 0.81415 0.75655 0.53017 0.80358 0.88748 0.90805 0.21614 0.10914 0.02340 1.17442 0.81413 0.75677 0.53256 0.84553 0.82699 0.92793 0.14712 0.16641 0.03825 1.17441 0.81414 0.75443 0.53975 0.85769 0.83748 0.91240 0.18266 0.19537 -0.02024 1.17439 0.81407 0.75571 0.54442 0.85545 0.82165 0.93440 0.12557 0.10517 0.14590 1.17439 0.81407 0.75623 0.53889 0.84222 0.83440 0.93462 0.06929 0.14412 0.14605 1.17443 0.81415 0.75799 0.52334 0.84267 0.82393 0.93320 0.08315 0.15197 0.10024 1.17443 0.81415 0.75826 0.52426 0.84908 0.81956 0.93104 0.12440 0.12014 0.09241 1.17444 0.81417 0.75929 0.53008 0.86136 0.83107 0.90360 0.17775 0.19182 -0.02558 0.50710 0.14641 0.50680 0.15637 0.50938 0.17042 0.51106 0.17445 0.51542 0.23471 0.51536 0.24074 0.51556 0.24122 0.51490 0.23110 0.51556 0.25680 0.51560 0.25690 0.51536 0.25187 0.51528 0.25058 0.50632 0.20450 0.50731 0.21005 0.51416 0.24561 0.51398 0.24499 0.51455 0.24859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.085503 0.892381 -0.531978 -0.537885 -0.553009 -0.353798 -0.534359 0.392881 -0.604605 0.416673 0.382567 0.411949 -0.451581 -0.446959 -0.447043 -0.020649 -0.359593 -0.227402 -0.223073 -0.230104 -0.248085 -0.276729 -0.254294 -0.205064 -0.207735 -0.217990 0.346490 0.336828 0.320195 0.314490 0.249875 0.243898 0.243221 0.253996 0.227644 0.227500 0.232765 0.234145 0.289179 0.282636 0.240231 0.241035 0.236861 0.00000 -7.50188090e-01 -1.62390014e+00 -1.72303309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9068 -4.1275 -0.4380 4.5677 -143.0235 -167.7681 -158.1226 -17.1735 1.2269 9.7489 13.2812 -11.4634 -1.8179 -17.1735 1.2269 9.7489 28.9818 -9.4728 -127.1900 -73.8579 -108.8943 -37.8650 -27.9933 -7.9231 -41.2696 9.4875 -6984.6060 -3578.5862 -2028.7741 27.7415 316.6617 105.5422 156.7511 267.6856 206.4787 -1577.4224 -1423.1563 -928.9471 42.7996 72.1312 31.5602 0 -1855.4893054 7.342E-9 3.919E-5 9.8742595,-8.5227221,-1.3515374,-12.768069,0.9121818,7.2480658 C01 [X(C22H17Cl1O2S1)] -0.7501881 -1.6239001 -0.1723033 @ 0.000006173 -0.000008783 -0.000014089 -0.000022302 0.000045542 -0.000190559 -0.000020388 -0.000025276 -0.000057489 0.000061249 -0.000037470 0.000241341 0.000062076 0.000014079 0.000054147 -0.000023050 -0.000017948 -0.000028773 -0.000048523 -0.000076395 0.000014237 -0.000006655 -0.000076939 -0.000049268 -0.000007033 0.000070014 0.000008149 0.000038610 0.000029230 0.000055119 0.000065322 0.000070536 -0.000015116 -0.000019811 -0.000010938 -0.000019332 -0.000042622 0.000060689 0.000005382 -0.000014438 0.000047376 -0.000006121 -0.000059529 -0.000033335 0.000018175 -0.000078669 0.000023094 -0.000013698 0.000006683 -0.000044213 -0.000011623 0.000045107 -0.000013447 0.000065057 0.000008291 -0.000038142 -0.000051156 0.000029963 0.000009366 -0.000032492 -0.000012494 0.000030167 0.000016344 0.000033736 -0.000012412 -0.000005944 0.000047657 -0.000033997 0.000013714 -0.000010144 0.000004059 0.000020393 -0.000025028 0.000002744 -0.000013333 0.000005668 -0.000011697 -0.000006452 -0.000006266 -0.000013402 0.000000853 0.000011903 0.000003212 -0.000002804 -0.000003499 0.000008908 -0.000009192 -0.000021331 0.000004512 0.000011701 0.000002209 -0.000006668 -0.000000115 0.000000177 0.000005471 0.000007424 0.000002462 0.000016515 -0.000005630 0.000009434 -0.000000221 -0.000002220 0.000005951 -0.000000573 -0.000000296 0.000005537 0.000003385 0.000009057 -0.000000532 0.000015226 -0.000004527 0.000005193 0.000004498 -0.000001356 -0.000004184 0.000002845 0.000000512 -0.000007613 -0.000002680 0.000001083 -0.000007211 -0.000000944 -0.000002776 -0.000005239 -0.000005945 0.000002192 -0.000006844 -0.000000042 -0.000000521 363.75219999999973 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000275822 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H17ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.75219999999973 0 1 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22149.inp" -scrdir="/scratch/" chk=000275822-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 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 000275822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000064 0.043059 0.014899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.306106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2603.4044327395 310 716 310 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.75219999999973 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837574 0.000000 5.065706 1.639658 0.000000 6.177616 1.641002 2.871824 0.000000 3.324013 1.975559 2.936086 2.936239 0.000000 2.828490 2.886902 3.023444 4.014673 1.541261 0.000000 4.293667 2.899770 4.014034 3.045839 1.539800 2.404860 0.000000 4.228355 3.323947 3.367348 3.941735 2.385025 1.532978 2.398510 0.000000 1.952756 4.238419 4.518518 5.296206 2.461730 1.550333 2.948454 2.519546 0.000000 4.915605 3.308072 3.906783 3.364455 2.381254 2.403570 1.537192 1.417747 3.190085 0.000000 3.870624 4.239767 5.263166 4.542622 2.444945 2.895983 1.537823 3.103592 2.560394 2.490936 0.000000 2.835491 4.752546 5.445331 5.447046 2.788639 2.577486 2.555620 3.107171 1.516458 3.123955 1.429547 0.000000 5.151742 4.355839 3.950839 4.902849 3.741645 2.661638 3.739495 1.403844 3.471909 2.456096 4.350048 4.190558 0.000000 6.263185 4.328902 4.849108 3.936508 3.735065 3.741490 2.669766 2.454748 4.448017 1.402398 3.463572 4.215674 2.863947 0.000000 4.991950 5.345945 6.528205 5.341817 3.714116 4.306492 2.573755 4.361420 3.850176 3.487778 1.412127 2.455698 5.514850 4.069553 0.000000 5.071707 1.899577 2.847040 2.842102 3.036522 4.129281 4.146289 4.998070 5.164322 4.988965 5.192987 5.634947 6.102087 6.084711 6.157329 0.000000 3.366172 6.145546 6.822447 6.813320 4.172035 3.889975 3.853908 4.361471 2.539284 4.373116 2.454827 1.414957 5.256713 5.276730 2.819329 6.894822 0.000000 6.452766 5.167519 4.875347 5.302671 4.715692 3.904339 4.322229 2.422981 4.650919 2.807156 4.967500 5.054723 1.418529 2.464003 5.897497 7.025901 6.029261 0.000000 6.921056 5.154512 5.258951 4.886464 4.711835 4.318841 3.909537 2.805075 5.044534 2.421614 4.609612 5.064829 2.462004 1.418782 5.285100 7.016764 6.038086 1.415462 0.000000 5.304628 6.613593 7.711423 6.731146 4.839061 5.197853 3.871217 5.330386 4.353791 4.646115 2.454026 2.837459 6.365145 5.170141 1.412749 7.323785 2.443691 6.756642 6.232316 0.000000 4.620412 6.954655 7.838779 7.368432 5.024232 5.030667 4.372514 5.328985 3.841637 5.006380 2.837430 2.456727 6.252138 5.688766 2.447516 7.649127 1.410367 6.811383 6.563131 1.414707 0.000000 6.030611 2.840868 4.066815 3.069465 3.851276 5.188345 4.599973 5.941987 6.104898 5.632067 5.599882 6.281376 7.124365 6.593912 6.294173 1.403689 7.469961 7.907304 7.674843 7.477665 8.005373 0.000000 4.849742 2.844609 3.131273 4.105882 3.730814 4.458049 5.096517 5.560483 5.375722 5.859951 5.967805 6.104979 6.553095 7.058446 7.039672 1.404265 7.283470 7.644915 7.862518 8.076586 8.187358 2.479534 0.000000 6.693430 4.157632 5.200024 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2.946155 4.577263 5.373653 4.042864 4.720072 4.308382 4.961464 6.227125 5.955907 5.289148 4.062271 6.334428 5.360701 6.359411 2.728225 0.000000 5.176424 3.011222 4.390212 2.631476 2.233418 3.403675 1.101125 3.329938 4.007059 2.227178 2.207058 3.472713 4.597990 2.958243 2.730356 4.077592 4.653715 4.986518 4.327931 4.136181 4.923603 4.204877 5.238246 5.474968 6.296053 6.390648 2.735719 4.307340 0.000000 2.420282 5.077123 5.084142 6.145375 3.444671 2.206347 3.833995 2.804379 1.100911 3.716677 3.385507 2.190199 3.327098 4.804987 4.574108 6.104344 2.786065 4.505294 5.122101 4.885641 4.154802 7.124504 6.208976 8.124793 7.340595 8.214005 3.754100 2.588354 4.926063 0.000000 5.111122 4.826377 4.097569 5.613420 4.283411 2.965270 4.578338 2.182596 3.677683 3.454097 5.099243 4.684551 1.095461 3.959205 6.338559 6.444269 5.664552 2.188425 3.455247 7.093842 6.799423 7.598608 6.672480 8.824294 8.046858 9.015836 5.173435 2.883255 5.496515 3.305282 0.000000 6.964127 4.789800 5.550573 4.062520 4.275775 4.582853 2.977881 3.452943 5.210300 2.181443 3.708883 4.720347 3.959053 1.095180 3.961618 6.421376 5.691742 3.456566 2.188460 5.092320 5.855156 6.707048 7.532936 8.077894 8.769515 9.003618 5.182962 5.476205 2.891808 5.665706 5.054215 0.000000 5.873801 5.411383 6.734530 5.084526 4.083268 4.913702 2.775360 4.824582 4.728652 3.703666 2.170776 3.447141 5.977697 4.052179 1.096224 6.202214 3.915540 6.196339 5.370856 2.179127 3.441596 6.134442 7.245765 7.160253 8.123557 8.080270 4.237756 5.975843 2.492845 5.505533 6.896239 3.667312 0.000000 3.201517 6.749095 7.231630 7.589918 4.800351 4.251061 4.725091 4.831678 2.731695 5.114364 3.446020 2.171945 5.560338 6.050154 3.915271 7.444086 1.096077 6.432427 6.647607 3.437672 2.175929 8.136495 7.649178 8.966103 8.528093 9.138565 4.707290 4.895302 5.607330 2.635247 5.770929 6.577723 5.011490 0.000000 7.273614 6.090563 5.598352 6.233412 5.745437 4.825276 5.416223 3.418823 5.522960 3.902551 6.018506 6.008867 2.180648 3.451330 6.923723 7.947507 6.893245 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2.181230 1.095140 9.002228 9.136659 9.791767 9.912413 10.212942 5.941595 6.885303 6.002241 4.878609 7.637395 6.819217 4.348192 2.506566 8.502180 8.154785 2.514618 0.000000 6.506710 2.934350 4.360803 2.572453 3.912056 5.353794 4.296042 5.869086 6.292508 5.313837 5.374252 6.274581 7.059518 6.104458 5.911973 2.171280 7.471136 7.671462 7.253490 7.168478 7.867658 1.095254 3.458107 2.203484 3.940073 3.458957 3.726955 5.632356 3.671568 7.327307 7.671043 6.061487 5.580411 8.250244 8.659369 7.999801 7.763949 8.886207 0.000000 4.457891 2.947792 2.696321 4.437354 3.708458 4.047802 5.191229 5.180567 4.999398 5.735979 6.033074 5.967051 6.020344 6.961658 7.240440 2.175835 7.145871 7.198047 7.604470 8.232128 8.193115 3.460622 1.094929 3.940049 2.198972 3.456260 3.440967 3.418296 5.534185 5.690281 5.982388 7.578412 7.566131 7.393126 7.968736 8.609838 9.189451 9.127057 4.342750 0.000000 7.577983 5.017391 6.164321 5.049755 5.852166 7.224657 6.483120 8.057711 7.949227 7.662092 7.267000 7.974289 9.279527 8.573702 7.703616 3.408672 8.995182 10.048739 9.732312 8.752380 9.354220 2.176668 3.940894 1.095049 3.450020 2.181628 5.275727 7.321276 5.947920 9.001999 9.752037 8.542399 7.435754 9.660841 11.030309 10.518958 9.265420 10.257866 2.542597 5.034904 0.000000 5.899678 5.020523 5.116759 6.209354 5.710563 6.307949 7.102242 7.562351 6.959443 7.954235 7.759989 7.725372 8.506673 9.198362 8.759070 3.408594 8.717263 9.684389 9.990481 9.636547 9.621366 3.940700 2.176027 3.450109 1.094975 2.182044 5.069871 5.781850 7.243802 7.716265 8.477724 9.673978 9.018121 8.929053 10.488816 10.984559 10.483389 10.458724 5.034907 2.535328 4.352999 0.000000 7.311148 5.769597 6.431923 6.424647 6.533291 7.582175 7.600525 8.715970 8.205445 8.712227 8.258875 8.571041 9.848130 9.839292 8.942141 3.870282 9.523731 10.863195 10.857666 9.851783 10.126062 3.442510 3.442458 2.177066 2.177161 1.095486 5.793741 7.361865 7.392041 9.145467 10.060911 10.051477 8.951293 9.942527 11.777184 11.769241 10.505910 10.960013 4.366539 4.362609 2.508270 2.508722 0.000000 C22H17ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.75219999999973 AuxInfo=1/0/N:26,24,25,19,18,20,21,22,23,14,13,15,17,16,10,8,11,12,7,6,9,5,1,3,4,2/E:(2,3)(8,9)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1/rA:43ClSO1O1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s5;s6;s1s6;s7s8;s7;s9s11;s8;s10;s11;s2;s12;s13;s14s18;s15;s17s20;s16;s16;s22;s23;s24s25;s5;s6;s7;s9;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2487410 0.1454905 0.1216859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99385 LenC2= 16929 LenP2D= 51957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 299 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1854.83362501852 -1854.30629174349 0.527333275035 -1855.10403585058 -0.797744107094 -1854.87151479152 0.232521059066 -1855.45242256317 -0.580907771653 -1855.47689342132 -0.024470858150 -1855.48749429522 -0.010600873897 -1855.48893781057 -0.001443515355 -1855.48935284693 -0.000415036359 -1855.48943353731 -0.000080690382 -1855.48913911301 0.000294424301 -1855.48914652032 -0.000007407303 -1855.48913964624 0.000006874072 -1855.48915081225 -0.000011166004 -1855.48915132813 -0.000000515886 -1855.48915134035 -0.000000012213 -1855.48915134193 -0.000000001584 -1855.48915134228 -0.000000000354 -1855.48915134225 0.000000000032 -1855.48915134233 -0.000000000076 -1855.48915134 20 1.848035562975e+03 -9.565500145715e+03 3.258570998658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 402653184 MDV= 402455071 LenX= 402455071 LenY= 402358530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.60D+02 7.10D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.75D+02 4.21D+00. 129 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 9.47D-01 1.26D-01. 129 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 7.21D-04 3.10D-03. 108 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.22D-07 2.89D-05. 12 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.53D-11 2.32D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.13D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 639 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.154 -26.886 256.750 13.446 1.752 258.299 454.010 -58.448 481.091 38.832 -13.546 653.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10868.500S 2018-03-20T00:34:26.000+01:00 -100.68570 -88.27680 -18.75217 -18.75186 -9.98297 -9.96125 -9.95685 -9.94110 -9.93904 -9.93786 -9.93550 -9.93526 -9.93500 -9.93188 -9.93163 -9.93106 -9.92307 -9.92134 -9.92085 -9.92052 -9.91980 -9.91928 -9.91235 -9.91129 -9.91082 -9.91057 -9.16430 -7.86900 -6.98958 -6.97686 -6.97657 -5.88905 -5.88707 -5.88570 -0.95244 -0.86351 -0.84248 -0.80521 -0.79250 -0.77143 -0.75558 -0.71633 -0.70983 -0.70204 -0.69876 -0.68586 -0.67473 -0.65988 -0.63151 -0.59462 -0.57294 -0.57213 -0.56158 -0.55999 -0.54351 -0.52674 -0.50800 -0.49464 -0.47642 -0.46311 -0.45450 -0.43761 -0.43056 -0.42559 -0.42368 -0.41789 -0.41594 -0.40797 -0.40080 -0.39391 -0.39262 -0.38911 -0.38567 -0.37877 -0.37615 -0.36541 -0.35193 -0.34498 -0.34249 -0.33767 -0.33422 -0.32883 -0.32701 -0.31138 -0.30944 -0.30686 -0.30114 -0.26130 -0.25658 -0.25637 -0.25155 -0.24216 -0.23970 -0.23732 -0.23250 -0.22782 -0.22614 -0.22242 -0.21510 -0.08524 -0.07563 -0.06998 -0.06297 -0.05590 -0.04210 -0.03514 -0.01525 -0.00734 -0.00103 0.00927 0.06910 0.07802 0.08086 0.08608 0.09330 0.10019 0.10464 0.10921 0.11641 0.11879 0.11956 0.12060 0.12342 0.12668 0.13268 0.13712 0.14067 0.14373 0.15086 0.15342 0.16090 0.16509 0.18076 0.18177 0.19030 0.19679 0.20210 0.20878 0.21608 0.21778 0.22069 0.23207 0.24175 0.24533 0.25477 0.25672 0.26138 0.26510 0.26868 0.28190 0.28527 0.29210 0.29407 0.29823 0.30942 0.31261 0.31679 0.31761 0.32520 0.32822 0.33596 0.33928 0.34257 0.34477 0.34683 0.35261 0.35604 0.36032 0.36371 0.36755 0.37033 0.37648 0.38206 0.38554 0.38834 0.39153 0.39651 0.40111 0.40228 0.40756 0.41092 0.42191 0.42642 0.43115 0.43537 0.44357 0.44610 0.44762 0.45670 0.46065 0.46637 0.47633 0.48007 0.50224 0.50658 0.51475 0.52759 0.53340 0.54508 0.55331 0.55453 0.56357 0.57654 0.57668 0.58655 0.59645 0.60164 0.61003 0.61216 0.61724 0.61978 0.63271 0.64045 0.64485 0.65292 0.66883 0.68014 0.69590 0.70238 0.70602 0.71568 0.72208 0.73816 0.74448 0.75139 0.78416 0.79130 0.79458 0.80769 0.83475 0.84400 0.85935 0.86289 0.87358 0.89463 0.90670 0.90697 0.92216 0.92690 0.93305 0.94555 0.94851 0.95665 0.96955 0.97435 0.98945 1.00224 1.00817 1.02071 1.03056 1.05343 1.07493 1.09256 1.10461 1.12195 1.12776 1.14367 1.15092 1.15840 1.18469 1.19352 1.20600 1.21643 1.24737 1.26666 1.28456 1.30293 1.30881 1.34442 1.37667 1.42985 1.46099 1.47364 1.49373 1.55281 1.57974 5.09514 5.19619 5.20653 5.92167 5.93176 5.94977 7.46142 8.72887 22.26413 22.28560 22.39060 22.50441 22.51225 22.53181 22.55193 22.56976 22.57600 22.58866 22.61358 22.61734 22.64275 22.67315 22.68131 22.68371 22.69705 22.70200 22.71826 22.75044 22.77685 22.80400 41.44239 41.46108 191.71573 217.60889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl S O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.085528 0.892601 -0.531980 -0.538024 -0.552685 -0.353595 -0.534666 0.393075 -0.604855 0.416903 0.382624 0.412086 -0.451673 -0.447212 -0.446969 -0.021050 -0.359728 -0.227469 -0.223044 -0.230073 -0.248144 -0.276503 -0.254182 -0.205020 -0.207687 -0.218033 0.346394 0.336767 0.320256 0.314496 0.249860 0.243935 0.243183 0.253998 0.227664 0.227501 0.232754 0.234179 0.289092 0.282605 0.240227 0.241032 0.236888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O C C C C C C C C C C C C C C C C C C C C C C -0.085528 0.892601 -0.531980 -0.538024 -0.206291 -0.016828 -0.214410 0.393075 -0.290360 0.416903 0.382624 0.412086 -0.201813 -0.203277 -0.203785 -0.021050 -0.105729 0.000195 0.004457 0.002681 -0.013965 0.012589 0.028423 0.035207 0.033345 0.018855 0.00000 -5.17733214e-01 -1.62542692e+00 -5.66651354e-01 2.87153563e+02 -2.68860353e+01 2.56749739e+02 1.34460295e+01 1.75189904e+00 2.58299492e+02 -12.1935 -7.3764 -4.8333 -0.0015 -0.0013 -0.0012 14.1810 29.2612 32.3186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6972 29.2257 32.3097 51.7576 61.2799 84.1497 99.6947 101.6318 136.0199 150.4724 156.6301 180.4633 187.3104 220.5071 240.5368 244.0215 277.0332 313.0262 342.0380 344.2271 367.0560 403.1815 406.7464 423.8017 436.7534 454.9313 465.5592 499.0760 523.1533 545.2931 554.2436 583.4580 595.5769 603.4099 629.8037 655.3682 659.1663 693.6310 701.1079 730.4809 731.9045 752.6267 761.3744 764.3956 775.2389 791.8082 800.5996 848.2967 852.2724 854.6157 882.4786 888.2365 891.9158 916.6498 936.0376 941.5482 951.2531 957.5975 979.8792 984.3881 988.8937 993.6801 1005.1443 1005.7031 1008.8678 1018.7227 1024.5264 1044.4255 1049.2520 1075.3784 1080.4574 1099.7111 1144.2702 1158.2465 1169.1461 1170.9042 1172.6804 1175.8100 1176.6641 1179.6773 1183.5431 1188.2665 1202.0499 1217.6933 1241.4894 1261.7110 1273.8337 1299.7228 1301.1088 1304.9466 1322.7642 1378.3832 1383.2069 1398.4522 1435.3782 1442.5674 1450.2679 1452.5253 1466.2948 1476.3036 1578.5608 1581.6069 1603.9535 1604.0410 1610.4466 1619.5095 3075.6205 3078.2656 3083.9060 3088.4495 3125.2642 3128.2766 3131.7833 3135.7314 3137.1817 3145.3053 3146.0780 3148.9640 3153.7740 3162.6300 3165.2760 3166.0016 3173.2234 5.9575 6.0004 4.5094 6.5333 7.2803 7.3293 6.3374 5.0914 4.6170 6.8721 6.4553 7.8212 5.8126 9.9316 7.4101 8.3580 6.7174 4.5392 5.3372 5.3324 10.0372 2.8471 3.9834 4.5480 4.8950 4.1744 4.8592 4.6787 4.2736 4.5124 6.4202 4.6137 5.9776 6.4753 5.5573 5.3593 5.6539 2.3970 4.7016 4.7160 3.5981 2.7715 1.4938 1.6157 1.6089 4.5854 4.7092 3.4584 3.5351 1.2530 1.4874 2.5525 2.1020 14.7953 1.4442 2.7877 1.4471 1.4211 5.8697 1.3940 1.3305 1.3416 1.3447 2.6371 4.0039 2.2470 2.2023 1.9041 2.1591 1.5601 2.8556 2.2190 1.2062 1.7986 1.4441 1.1026 1.0673 1.1547 1.1284 1.3554 1.3614 1.5380 1.6385 2.1940 1.5102 1.9793 1.6349 1.4702 1.3169 1.4622 1.5989 7.3172 8.3756 6.3886 2.2398 2.3744 2.4239 2.0435 2.6566 2.5553 5.8350 6.5574 6.9352 6.9486 6.5424 7.2937 1.0867 1.0866 1.0871 1.0899 1.0864 1.0855 1.0894 1.0856 1.0900 1.0882 1.0942 1.0952 1.0925 1.0969 1.1004 1.1006 1.1016 0.0007 0.0030 0.0028 0.0103 0.0161 0.0306 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