Gaussian 09 GINC-KIMIK2019 CBGUSER 000211280 EM64L-G09RevD.01 19-Nov-2017 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 343.7227999999997 0 1 AuxInfo=1/0/N:16,17,22,23,20,21,8,7,11,12,14,15,10,18,9,24,13,19,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClSOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s4s10;s3s11;s3s12;s9;s9;s2s13;s2;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24494.inp" -scrdir="/scratch/" chk=000211280.chk nprocshared=4 mem=7GB #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 000211280 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 35 32 16 16 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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 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 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 18 19 14 15 13 49 7 9 10 8 11 12 8 25 26 27 28 16 17 29 13 30 31 14 32 33 15 34 35 18 36 37 38 39 40 41 42 43 44 45 46 47 48 20 21 22 50 23 51 24 52 24 53 1.7259 1.8065 1.7589 1.4423 1.4423 1.4406 0.9797 1.4962 1.5037 1.4953 1.4992 1.5005 1.5006 1.5455 1.1143 1.1096 1.1095 1.1124 1.5347 1.5365 1.1252 1.5462 1.1134 1.1105 1.5369 1.1115 1.1105 1.5373 1.1111 1.1109 1.5269 1.1145 1.1037 1.1043 1.1044 1.1038 1.0948 1.0966 1.0969 1.0956 1.0956 1.0948 1.1097 1.1107 1.3958 1.4022 1.3994 1.0949 1.3961 1.0917 1.3959 1.0899 1.3987 1.0901 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 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 18 14 13 7 7 9 8 8 11 5 5 5 8 8 25 6 6 6 7 7 27 5 5 5 16 16 17 5 5 5 13 13 30 6 6 6 14 14 32 6 6 6 15 15 34 4 4 4 10 10 18 3 3 3 11 11 37 3 3 3 12 12 39 9 9 9 41 41 42 9 9 9 44 44 45 2 2 2 13 13 47 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 15 49 9 10 10 11 12 12 8 25 26 25 26 26 7 27 28 27 28 28 16 17 29 17 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 10 18 36 18 36 36 11 37 38 37 38 38 12 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 13 47 48 47 48 48 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 22 23 23 106.0875 112.2521 110.5918 113.7505 111.6272 111.9826 111.1268 110.8942 109.7025 108.199 109.9966 113.1949 108.6517 110.8116 105.9019 107.7534 113.5107 109.6751 110.8689 108.6705 106.2779 109.0127 114.3138 106.0343 110.7973 108.1174 108.2907 108.2118 113.9462 111.1874 108.6587 109.4363 105.3074 108.6083 112.9403 108.4223 109.6934 109.8578 107.2832 108.571 112.9957 108.3581 109.7479 109.662 107.4612 102.837 109.8643 108.1172 112.343 111.0905 112.1084 110.5058 102.4144 108.97 112.2986 111.7712 110.4585 110.6343 108.9564 102.4104 111.7112 112.2539 110.4602 110.8922 111.1834 112.1407 108.0077 107.5152 106.89 110.9537 111.7011 112.2505 107.217 106.9784 107.4684 110.543 111.79 106.4344 110.82 110.7265 106.3643 123.8097 114.8744 121.3137 119.449 121.4976 119.0534 119.4933 120.9222 119.5845 118.8813 120.5 120.6188 118.7794 120.6569 120.5638 119.009 118.9077 122.0833 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 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 19 19 19 18 18 15 15 15 14 14 14 49 49 49 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 25 25 25 26 26 26 5 5 5 17 17 17 29 29 29 5 5 5 16 16 16 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 4 4 4 10 10 10 36 36 36 2 2 21 21 2 2 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 53 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 14 14 14 15 15 15 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 47 48 20 21 11 37 38 12 39 40 10 18 36 8 25 26 8 25 26 16 17 29 16 17 29 13 30 31 13 30 31 7 27 28 7 27 28 14 32 33 14 32 33 15 34 35 15 34 35 6 27 28 6 27 28 6 27 28 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 4 18 36 4 18 36 4 18 36 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 2 47 48 2 47 48 2 47 48 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 1 23 1 23 1 22 1 22 -76.4652 47.4929 163.2316 -4.8483 175.6888 -58.5459 -178.356 64.6357 58.4866 -64.6949 178.3027 -178.7055 61.5 -61.1328 147.2227 28.675 -89.5633 -84.8697 156.5825 38.3442 -67.223 57.3729 176.5933 165.0527 -70.3514 48.869 145.0337 -93.9931 24.8195 -86.1173 34.8558 153.6684 -83.9656 39.2089 157.9058 153.7326 -83.093 35.6039 177.788 -60.2998 58.4517 -59.2221 62.6901 -178.5584 -177.8034 60.2051 -58.7597 59.0695 -62.9221 178.1132 -174.9688 60.2575 -56.1955 -55.5693 179.657 63.204 60.3855 -64.3882 179.1588 -169.7093 -49.5234 70.0857 63.6555 -176.1586 -56.5495 -54.8664 65.3195 -175.0714 175.0782 55.5056 -65.284 -61.2798 179.1476 58.358 57.1371 -62.4356 176.7748 171.5534 -70.3832 56.1038 47.3533 165.4167 -68.0963 -67.1432 50.9202 177.4072 58.1146 171.7836 -63.4254 -65.757 47.9121 172.7031 176.5478 -69.7831 55.0078 -57.9061 63.6651 -171.6225 66.0451 -172.3837 -47.6714 -176.1269 -54.5558 70.1566 -77.0742 158.4117 40.6254 169.1035 44.5894 -73.1969 43.1669 -81.3471 160.8666 -179.526 0.5156 -0.0964 179.9453 179.4972 -0.465 0.0195 -179.9427 0.0856 -179.9341 -179.955 0.0253 0.0655 -179.9487 -179.9718 0.014 -179.976 -0.0001 0.0438 -179.9804 179.8998 -0.076 -0.0859 179.9382 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-06 300 318 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 53 53 53 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= 22155 NPrTT= 108469 LenC2= 18238 LenP2D= 54454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.36D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00234 0.00253 0.00286 0.00327 0.00414 0.00476 0.00573 0.00613 0.00713 0.00748 0.01048 0.01152 0.01217 0.01833 0.01836 0.01929 0.02009 0.02088 0.02102 0.02114 0.02121 0.02123 0.02129 0.02132 0.02807 0.03079 0.03590 0.03985 0.04030 0.04281 0.04570 0.04746 0.04866 0.04927 0.05016 0.05064 0.05242 0.05383 0.05394 0.05447 0.05454 0.05525 0.05531 0.05555 0.05590 0.05726 0.05828 0.06207 0.06270 0.06669 0.07291 0.08330 0.08758 0.08849 0.09033 0.09080 0.09106 0.09226 0.10769 0.11121 0.11598 0.11703 0.12706 0.12738 0.12801 0.13258 0.14227 0.14756 0.15575 0.15939 0.15998 0.16000 0.16002 0.16005 0.16009 0.16025 0.16051 0.16100 0.16144 0.16175 0.16883 0.17297 0.17901 0.18603 0.18913 0.19581 0.19698 0.20528 0.21582 0.21872 0.22054 0.22242 0.23004 0.23708 0.24273 0.24900 0.25002 0.25427 0.27535 0.27634 0.27999 0.28551 0.28794 0.28926 0.29352 0.30420 0.30894 0.31132 0.31283 0.31703 0.32146 0.32204 0.32293 0.32332 0.32354 0.32454 0.32496 0.32502 0.32531 0.32549 0.32566 0.32617 0.32630 0.32658 0.32790 0.33201 0.33208 0.33225 0.33271 0.33341 0.33985 0.34076 0.34169 0.34223 0.34275 0.34311 0.34348 0.34614 0.34801 0.34821 0.37075 0.38185 0.38242 0.39496 0.41385 0.41801 0.45205 0.45958 0.46053 0.46555 0.47487 0.51698 RFO step: Lambda=-7.62472752D-08. 1 2 0.00104731 0.00000071 0.00000035 0.00000007 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 R48 R49 R50 R51 R52 R53 R54 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 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2.80718 2.80143 2.80949 2.80926 2.92092 2.08424 2.10738 2.11613 2.09016 2.91757 2.93839 2.09499 2.91709 2.10247 2.08935 2.90526 2.11689 2.08928 2.90558 2.11539 2.09079 2.90313 2.09823 2.08363 2.10031 2.10044 2.08355 2.08894 2.08676 2.08930 2.08894 2.08935 2.08921 2.08046 2.08658 2.67502 2.68049 2.67197 2.06842 2.66673 2.07016 2.65810 2.06774 2.66267 2.06691 1.79302 1.91192 1.87754 2.00737 1.98429 1.97286 1.97379 1.97555 1.91879 1.95075 1.90687 1.95381 1.87197 1.91854 1.85769 1.95131 1.94738 1.89655 1.92206 1.88124 1.86169 1.94161 1.98971 1.83861 1.93842 1.87160 1.87605 1.95012 1.96998 1.91316 1.87113 1.89553 1.86031 1.92177 1.93818 1.91261 1.90293 1.90482 1.88285 1.91643 1.95020 1.90124 1.90145 1.90830 1.88564 1.85181 1.93281 1.91568 1.95024 1.90130 1.91098 1.94029 1.84101 1.91493 1.94051 1.91105 1.91502 1.94105 1.91386 1.84149 1.90970 1.94129 1.91547 1.92552 1.92884 1.95140 1.89589 1.87539 1.88492 1.92655 1.94630 1.94079 1.87940 1.87961 1.88871 1.96246 1.91082 1.80356 1.95299 1.92061 1.90723 2.16653 2.02830 2.08798 2.09676 2.11950 2.06693 2.10335 2.09794 2.08190 2.08202 2.09770 2.10346 2.07557 2.10183 2.10578 2.08190 2.08060 2.12068 -1.29418 0.88815 2.91871 -0.18759 2.98362 -1.00721 -3.11245 1.10923 1.01322 -1.10130 3.12012 3.07723 0.95775 -1.15423 2.55377 0.48475 -1.56843 -1.41590 2.79828 0.74509 -1.23944 0.96890 3.02144 2.72488 -1.34997 0.70256 2.46188 -1.71090 0.35973 -1.49130 0.61911 2.68973 -1.41221 0.74899 2.79680 2.67415 -1.44783 0.59997 3.05152 -1.12223 0.95617 -1.00477 1.10466 -3.10012 -3.05023 1.12108 -0.96091 1.00705 -1.10483 3.09637 3.08880 0.91342 -1.11115 -1.10472 3.00308 0.97851 0.90809 -1.26729 2.99132 -3.02720 -0.93019 1.17004 1.01975 3.11675 -1.06620 -1.02529 1.07171 -3.11124 3.01171 0.92336 -1.18644 -1.06147 3.13336 1.02356 0.98084 -1.10751 3.06587 2.93193 -1.24300 0.87064 0.76497 2.87323 -1.29632 -1.23883 0.86942 2.98307 1.01240 3.05791 -1.10630 -1.11804 0.92747 3.04644 3.11246 -1.12522 0.99376 -1.02089 1.09608 -3.06798 1.12010 -3.04612 -0.92699 -3.10590 -0.98893 1.13020 -1.17011 2.95404 0.83009 3.05268 0.89364 -1.23031 0.94466 -1.21438 2.94486 -3.11013 0.03111 0.00089 -3.14105 3.10865 -0.03101 -0.00474 3.13878 0.00252 -3.13928 -3.13873 0.00265 0.00507 -3.13971 -3.13844 -0.00003 -3.14110 -0.00218 0.00070 3.13962 3.13732 -0.00161 -0.00107 -3.14000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.004305 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589158e-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 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 18 19 14 15 13 49 7 9 10 8 11 12 8 25 26 27 28 16 17 29 13 30 31 14 32 33 15 34 35 18 36 37 38 39 40 41 42 43 44 45 46 47 48 20 21 22 50 23 51 24 52 24 53 1.8248 1.8933 1.8403 1.4724 1.473 1.4696 0.9943 1.4864 1.5023 1.4856 1.4825 1.4867 1.4867 1.5457 1.1029 1.1152 1.1198 1.1061 1.5439 1.555 1.1086 1.5437 1.1126 1.1056 1.5374 1.1202 1.1056 1.5375 1.1194 1.1064 1.5362 1.1104 1.1026 1.1114 1.1115 1.1026 1.1054 1.1043 1.1056 1.1054 1.1057 1.1056 1.1009 1.1042 1.4155 1.4185 1.4139 1.0946 1.4112 1.0955 1.4066 1.0942 1.409 1.0938 -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 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 18 14 13 7 7 9 8 8 11 5 5 5 8 8 25 6 6 6 7 7 27 5 5 5 16 16 17 5 5 5 13 13 30 6 6 6 14 14 32 6 6 6 15 15 34 4 4 4 10 10 18 3 3 3 11 11 37 3 3 3 12 12 39 9 9 9 41 41 42 9 9 9 44 44 45 2 2 2 13 13 47 2 2 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 15 49 9 10 10 11 12 12 8 25 26 25 26 26 7 27 28 27 28 28 16 17 29 17 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 10 18 36 18 36 36 11 37 38 37 38 38 12 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 13 47 48 47 48 48 20 21 21 22 50 50 23 51 51 24 52 52 24 53 53 22 23 23 102.714 109.5453 107.5745 115.0154 113.6997 113.0386 113.086 113.1929 109.939 111.7752 109.2586 111.9481 107.2578 109.9156 106.4324 111.8031 111.5713 108.6688 110.1221 107.7875 106.67 111.2483 114.0038 105.3468 111.0618 107.2317 107.4869 111.7356 112.8594 109.6165 107.1997 108.6226 106.5897 110.1104 111.045 109.5827 109.0317 109.1406 107.8801 109.8045 111.734 108.9277 108.947 109.3422 108.0418 106.1131 110.7417 109.7616 111.7472 108.9198 109.4882 111.1712 105.4826 109.7169 111.1811 109.4936 109.7252 111.2148 109.6527 105.5105 109.4219 111.2248 109.7487 110.3242 110.5166 111.8093 108.621 107.4546 107.9965 110.3857 111.5154 111.1953 107.6804 107.6944 108.2162 112.4358 109.4695 103.3263 111.908 110.0553 109.2799 124.132 116.2096 119.637 120.1329 121.4393 118.4278 120.5103 120.206 119.2836 119.29 120.1912 120.5188 118.9198 120.4275 120.6525 119.283 119.2075 121.5093 -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|-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 19 19 19 18 18 15 15 15 14 14 14 49 49 49 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 5 5 5 25 25 25 26 26 26 5 5 5 17 17 17 29 29 29 5 5 5 16 16 16 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 4 4 4 10 10 10 36 36 36 2 2 21 21 2 2 20 20 19 19 50 50 19 19 51 51 20 20 52 52 21 21 53 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 14 14 14 15 15 15 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 47 48 20 21 11 37 38 12 39 40 10 18 36 8 25 26 8 25 26 16 17 29 16 17 29 13 30 31 13 30 31 7 27 28 7 27 28 14 32 33 14 32 33 15 34 35 15 34 35 6 27 28 6 27 28 6 27 28 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 4 18 36 4 18 36 4 18 36 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 2 47 48 2 47 48 2 47 48 22 50 22 50 23 51 23 51 24 52 24 52 24 53 24 53 1 23 1 23 1 22 1 -74.1439 50.8943 167.2306 -10.7139 170.9806 -57.709 -178.3288 63.5524 58.0528 -63.104 178.7665 176.2506 54.7982 -66.2067 146.3452 27.7922 -89.8443 -81.0861 160.3609 42.7244 -71.0315 55.4987 173.0996 156.0905 -77.3793 40.2216 141.0448 -98.0554 20.5776 -85.4428 35.4571 154.09 -80.93 42.8902 160.224 153.2016 -82.9783 34.3555 174.8427 -64.2957 54.7851 -57.565 63.2966 -177.6225 -174.7718 64.2263 -55.0597 57.6952 -63.3067 177.4073 176.9946 52.3632 -63.638 -63.2685 172.1 56.0989 52.0477 -72.5837 171.4151 -173.5061 -53.3622 66.9731 58.363 178.5069 -61.1578 -58.8033 61.3406 -178.324 172.5181 52.8639 -68.0178 -60.8545 179.4913 58.6096 56.1559 -63.4984 175.6199 167.9031 -71.2917 49.8006 43.7652 164.5704 -74.3373 -71.0508 49.7545 170.8467 58.0059 175.2049 -63.3861 -64.0559 53.1431 174.5521 178.3304 -64.4705 56.9384 -58.4894 62.8024 -175.7788 64.1769 -174.5313 -53.1125 -177.9482 -56.6564 64.7624 -66.9705 169.3381 47.6247 174.9579 51.2665 -70.4469 54.196 -69.4954 168.7912 -178.1965 1.7868 0.0544 -179.9623 178.1132 -1.776 -0.273 179.8377 0.1425 -179.87 -179.8413 0.1462 0.2887 -179.8935 -179.8211 -0.0032 -179.9758 -0.1263 0.0367 179.8862 179.761 -0.0885 -0.0564 -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 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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 H 1S 2S 26 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.1719 -0.8051 0.9792 1.2793 -177.7409 -159.6949 -167.2620 -9.6994 0.4041 -2.3688 -9.5083 8.5377 0.9706 -9.6994 0.4041 -2.3688 -53.8688 -20.9971 63.5675 23.5869 14.5226 110.5949 61.6749 -9.5606 41.1482 14.9025 -14207.1630 -2495.5960 -3005.3299 -570.9589 -61.2590 48.3685 -69.2342 -589.4075 -137.7584 -2621.2513 -2712.0081 -896.8642 -26.6919 -163.6695 -27.1403 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 0 0 0 0 0 0 0 0 0 0 343.7227999999997 AuxInfo=1/0/N:16,17,22,23,20,21,8,7,11,12,14,15,10,18,9,24,13,19,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClSOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s4s10;s3s11;s3s12;s9;s9;s2s13;s2;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2688712 0.0780711 0.0762397 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= 291 291 291 291 291 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 108469 LenC2= 18013 LenP2D= 53593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.53D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 289 289 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1819.40548039202 -1819.52273207547 -0.117251683456 -1819.84547012154 -0.322738046067 -1819.84876650792 -0.003296386384 -1819.86125009199 -0.012483584070 -1819.86170568112 -0.000455589129 -1819.86175317730 -0.000047496179 -1819.86176452560 -0.000011348295 -1819.86188391691 -0.000119391318 -1819.86188811910 -0.000004202186 -1819.86188703621 0.000001082891 -1819.86188844728 -0.000001411069 -1819.86188846496 -0.000000017684 -1819.86188846542 -0.000000000460 -1819.86188846540 0.000000000020 -1819.86188846549 -0.000000000085 -1819.86188847 16 1.813541461130e+03 -9.106949293926e+03 3.059381442959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. 6.76398756e-02 -3.16759981e-01 3.85261550e-01 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 17 16 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.025204433 -0.031219202 -0.024733021 -0.008096199 0.044513784 0.009569642 0.013948202 0.012796597 -0.003299194 0.002806314 0.006959828 0.021612235 0.008993548 -0.002885625 0.013494277 -0.005037634 0.019062117 -0.002458832 -0.009858585 0.000486104 -0.009012052 0.007801129 -0.017607290 -0.003391516 -0.007543457 0.004359345 -0.003749038 -0.006830065 -0.002311281 -0.009490516 0.000089541 -0.013488527 0.002422948 -0.000029773 -0.011668839 -0.002977452 0.011968926 -0.005577915 0.009385399 0.003904086 0.005474877 0.008267073 -0.001851421 0.006786331 -0.008582122 -0.003480664 -0.000660255 -0.001990909 -0.000518242 -0.001299548 0.004264399 0.024229106 -0.013566273 -0.007166701 -0.000628564 -0.004045134 -0.001080395 0.009896409 -0.008693420 -0.000662411 -0.008760342 0.002564433 -0.001743526 0.003965288 -0.002718697 -0.000248203 -0.004915056 0.004047266 0.000012059 0.012062610 0.013815319 0.011253182 -0.000893597 0.008892587 0.001174439 -0.000166513 0.000980084 0.002890087 0.002440842 0.004061393 0.002048692 0.003788775 -0.002742036 0.002875454 0.009048533 -0.002363053 -0.003105791 -0.001825305 -0.000321811 -0.001993593 -0.003438892 -0.001014191 -0.003654082 -0.001125871 0.004009391 -0.002528431 0.001491524 0.001035291 -0.002272819 0.000858669 0.003676909 0.002236474 0.001696486 0.000401073 0.001903017 0.005172076 -0.000242063 -0.006130297 -0.002387107 -0.003876027 0.005977696 -0.002235232 -0.004943913 0.003765756 -0.004153385 -0.004666015 -0.002186070 -0.005459729 -0.003543180 -0.003938472 -0.003805878 -0.005631176 0.001224326 -0.002245401 0.003927079 -0.002489174 0.004434344 -0.002846861 -0.000335381 -0.004521625 -0.004793277 0.000509943 0.000062782 0.002941306 0.005817764 0.006295690 -0.001366817 -0.003667682 -0.004105939 0.000798396 0.001926792 -0.004788306 -0.003179263 0.002120648 -0.009381214 0.005858367 -0.001506639 0.000169632 0.000100483 0.000432045 -0.000121793 0.002279856 0.001047366 0.000733886 -0.002724263 -0.000986360 -0.002448174 0.000167736 -0.000851035 0.044513784 0.008032685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1819.88333712743 -1819.88335535759 -0.000018230157 -1819.88323321032 0.000122147263 -1819.88323322387 -0.000000013542 -1819.88323664888 -0.000003425012 -1819.88323802606 -0.000001377184 -1819.88323829404 -0.000000267976 -1819.88323829935 -0.000000005307 -1819.88323829937 -0.000000000025 -1819.88323829936 0.000000000007 -1819.88323830 10 1.812623317837e+03 -9.018664266211e+03 3.015651524681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 V V V -100.705523 -88.102891 -18.761400 -18.759172 -13.998059 -13.997493 -9.971628 -9.960185 -9.955249 -9.940615 -9.940093 -9.937510 -9.937427 -9.929754 -9.929562 -9.927999 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0.869138 0.883698 0.899531 0.902381 0.913703 0.920342 0.930126 0.936278 0.941771 0.952769 0.962586 0.969584 0.971385 0.981734 0.991313 0.993001 0.999628 1.021333 1.030582 1.048511 1.057737 1.064109 1.068513 1.075630 1.091077 1.096613 1.107833 1.123184 1.131494 1.139276 1.140964 1.160338 1.176735 1.185473 1.192657 1.199492 1.211638 1.226590 1.234738 1.254128 1.268539 1.274275 1.292178 1.313108 1.355769 1.369407 1.413665 1.442565 1.465123 1.484391 1.529046 1.584363 1.706797 1.712850 5.138745 5.148099 5.253207 5.872411 5.903526 5.907374 7.487152 8.802514 22.254719 22.458749 22.470933 22.498782 22.513010 22.549967 22.561275 22.567508 22.598433 22.607444 22.624103 22.633998 22.646971 22.654596 22.660398 22.670973 22.678908 22.764480 31.537320 31.546949 41.515860 41.522426 191.747679 217.703182 137.016902 121.096030 29.118355 29.118343 22.049412 22.049670 15.956588 15.959658 15.956035 15.958501 15.958472 15.960581 15.956021 15.954967 15.954672 15.955179 15.956471 15.954927 15.957485 15.957423 15.957519 15.957691 15.956231 15.956690 21.398093 18.392724 20.479089 20.497573 20.497538 17.452556 17.461048 17.472426 2.389751 2.493140 1.738148 1.803456 1.804119 2.234946 1.933395 1.497263 1.606817 1.562771 1.641486 1.735856 1.825347 1.368945 1.785287 1.701293 1.551985 1.492348 1.450884 1.539924 1.531404 1.316605 1.351651 1.436471 1.372092 1.159451 1.183987 1.368081 1.343280 1.354806 1.334860 1.138598 1.288497 1.235610 1.202244 1.160857 1.350549 1.267458 1.346836 1.189836 1.280979 1.408869 1.310414 1.179022 1.572509 1.132490 1.200974 1.401805 1.323499 1.678821 1.258588 1.197667 1.292827 1.654365 1.398683 1.385062 1.566478 1.583059 1.924844 2.380602 2.032349 1.833216 1.203133 2.190147 2.219793 1.825512 1.725298 1.735449 1.384914 1.597389 2.539552 2.088736 2.302198 1.664276 1.898702 1.258254 1.173053 1.221609 1.373448 1.378783 1.305155 1.280520 1.272471 1.198178 1.499876 1.390931 1.283166 1.545593 1.231857 1.416481 1.303379 1.167832 1.277446 1.353466 1.420831 1.325857 1.413260 1.451369 1.100107 1.131743 1.354506 1.644896 1.394581 1.202445 1.476371 1.257237 1.392615 1.333571 1.215800 1.366976 1.423484 1.086610 1.319262 1.415000 1.457406 1.467552 1.709013 1.424177 1.644344 1.538193 1.430711 1.491047 1.476104 1.321023 1.512148 1.548914 1.450491 1.657590 1.695660 1.486882 1.717000 1.510830 1.518874 1.822876 1.561634 1.410120 2.060359 1.890050 1.856179 1.942253 1.647724 1.591937 1.898773 2.144971 1.864546 1.845348 2.126762 1.778677 2.137915 2.082537 2.374661 2.013031 2.133006 2.165717 2.053101 2.144722 2.173057 2.152983 1.790821 1.991085 2.118102 1.906494 2.058896 2.165719 2.233917 2.103327 2.235595 1.966267 2.472678 1.983339 2.170723 2.013911 2.042082 2.007881 2.654106 2.692643 2.435930 2.749110 2.337613 2.119703 2.456367 2.128296 2.554901 3.109925 2.516390 2.502350 2.586908 2.600638 2.521833 2.430549 2.723576 2.744536 2.604440 2.620040 2.676271 2.788022 2.916959 2.820498 2.866932 2.901719 2.970131 2.826099 2.966983 2.800310 2.978141 2.998337 3.048307 3.045208 2.804532 2.940519 2.879680 2.937639 2.997057 2.708867 2.714316 2.998518 2.916713 2.776731 2.946836 2.926794 2.938878 2.889910 2.691831 2.679756 2.747810 2.757226 2.625957 2.591833 2.704806 2.724090 2.772479 2.825066 2.758645 2.808528 2.867827 2.781558 2.693865 2.776142 2.802111 2.732244 2.816267 2.843383 3.303656 3.093189 3.199529 2.943355 4.021378 3.605569 5.143923 4.887872 13.842831 13.879620 13.880595 16.519265 16.515224 16.581242 29.795040 34.856420 57.407300 57.404372 57.411747 57.409783 57.407498 57.412245 57.406646 57.405034 57.381787 57.394767 57.395160 57.375124 57.388155 57.390024 57.388611 57.392973 57.392825 57.383147 80.071905 80.070914 105.848376 105.847443 495.318208 561.916300 1.812623317837D+03 PT9779.100S 2017-11-19T22:38:02.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22406 0.97423 1.01011 1.08553 0.92586 1.79765 1.79437 1.79710 0.22738 0.22766 0.22784 0.86255 0.82075 0.85102 0.83381 0.76886 0.84644 0.74100 1.22741 0.97711 1.00757 1.07017 0.84214 1.79345 1.79951 1.80521 0.21112 0.21066 0.20959 0.64428 0.71597 0.79038 0.36238 0.59122 0.74141 1.13234 0.85942 0.94571 0.88275 1.19648 1.26135 0.97574 0.39863 0.42930 0.15346 1.13229 0.85951 0.94088 0.90923 1.15572 1.19778 1.10791 0.36249 0.39270 0.38219 1.15947 0.83080 0.82868 0.79825 0.95009 0.95292 1.08576 0.12350 0.13992 0.28071 1.15953 0.83073 0.83800 0.78861 0.89311 1.18815 0.89094 0.07678 0.38995 0.04880 1.17435 0.81413 0.73276 0.63823 0.79401 0.91277 0.91567 0.07307 0.16773 0.14717 1.17438 0.81406 0.73458 0.63947 0.80105 0.90413 0.91213 0.06597 0.16871 0.14848 1.17441 0.81412 0.73509 0.53925 0.88289 0.80788 0.87999 0.14108 0.02680 0.02540 1.17434 0.81406 0.73208 0.65787 0.89942 0.86871 0.86027 0.11739 0.13550 0.13651 1.17433 0.81417 0.73389 0.61524 0.84620 0.91992 0.86823 0.04386 0.18467 0.13737 1.17434 0.81419 0.73446 0.61065 0.90240 0.91212 0.81689 0.11205 0.18446 0.09140 1.17447 0.81402 0.74979 0.50263 0.93096 0.85401 0.75378 0.21481 0.04216 0.01118 1.17438 0.81415 0.74672 0.60237 0.91507 0.92787 0.75679 0.13257 0.18592 0.07418 1.17439 0.81414 0.74680 0.59954 0.81945 0.94265 0.83716 0.07661 0.18984 0.12188 1.17422 0.81424 0.72577 0.69707 0.92432 0.91657 0.88171 0.21910 0.20961 0.15579 1.17421 0.81430 0.72565 0.68398 0.91832 0.90556 0.90461 0.20032 0.20070 0.18310 1.17427 0.81412 0.71881 0.80318 0.83521 0.91519 0.93148 0.13333 0.22516 0.25122 1.17433 0.81397 0.74760 0.61693 0.91283 0.88943 0.82493 0.02160 0.00167 0.19807 1.17431 0.81399 0.75039 0.52053 0.93945 0.88322 0.81989 0.17962 -0.09277 0.13687 1.17434 0.81409 0.75224 0.52270 0.89597 0.91765 0.82055 -0.00090 0.19010 0.16706 1.17435 0.81400 0.75178 0.51980 0.89404 0.92079 0.81564 -0.03129 0.19682 0.17517 1.17436 0.81407 0.75430 0.50170 0.93277 0.87995 0.81468 0.18027 -0.01351 0.16706 1.17436 0.81399 0.75305 0.60504 0.90425 0.86668 0.83270 0.02309 0.02085 0.16916 0.51171 0.26742 0.51806 0.27414 0.51694 0.28948 0.51164 0.27306 0.51363 0.28052 0.51158 0.26086 0.51286 0.27031 0.51199 0.28958 0.51362 0.28335 0.51267 0.29128 0.51248 0.27587 0.51613 0.24139 0.51580 0.27050 0.51541 0.28902 0.51539 0.28984 0.51583 0.27082 0.51394 0.26575 0.51594 0.25576 0.51527 0.27086 0.51259 0.26401 0.51570 0.25958 0.51564 0.26033 0.50425 0.20982 0.50181 0.20981 0.48939 0.16543 0.51208 0.21431 0.51520 0.23193 0.51417 0.23285 0.51371 0.22776 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 44 45 46 47 48 49 50 51 52 53 Cl S O O N N 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 H H H H H H H H H H H H -0.019024 0.259411 -0.235180 -0.440710 -0.150090 -0.104601 -0.369879 -0.362959 -0.026914 -0.396159 -0.337878 -0.352965 -0.047808 -0.330031 -0.322469 -0.718384 -0.710746 -0.801974 -0.201363 -0.125499 -0.253784 -0.231111 -0.205663 -0.163169 0.220868 0.207804 0.193580 0.215303 0.205855 0.227563 0.216829 0.198423 0.203033 0.196050 0.211651 0.242481 0.213704 0.195573 0.194774 0.213349 0.220309 0.228300 0.213873 0.223399 0.224719 0.224035 0.285932 0.288382 0.345184 0.273605 0.252867 0.252975 0.258531 0.00000 -13.99749 -9.97163 -9.96018 -9.95525 -9.94062 -9.94009 -9.93751 -9.93743 -9.92975 -9.92956 -9.92800 -9.92683 -9.92683 -9.92508 -9.92500 -9.92463 -9.92350 -9.89093 -9.88900 -9.18453 -7.70401 -7.01029 -6.99654 -6.99626 -5.72726 -5.72195 -5.71359 -0.93262 -0.93208 -0.84929 -0.83745 -0.81732 -0.77680 -0.73874 -0.71139 -0.70137 -0.70025 -0.69795 -0.67514 -0.64893 -0.62380 -0.61393 -0.59316 -0.58820 -0.57230 -0.55323 -0.55010 -0.53496 -0.50561 -0.49877 -0.47322 -0.46546 -0.45460 -0.44037 -0.43605 -0.42760 -0.42228 -0.42116 -0.41967 -0.41383 -0.41248 -0.40650 -0.39752 -0.39276 -0.38428 -0.38107 -0.37180 -0.36216 -0.36092 -0.35902 -0.35438 -0.34641 -0.34485 -0.33896 -0.33568 -0.33249 -0.32397 -0.32074 -0.31670 -0.31160 -0.30662 -0.30277 -0.29914 -0.29449 -0.29216 -0.27949 -0.27172 -0.25764 -0.25161 -0.24713 -0.22582 -0.20460 -0.19766 -0.17565 -0.16917 -0.05904 -0.05139 -0.01919 -0.00517 0.01170 0.04433 0.04779 0.05942 0.06920 0.07373 0.07603 0.08153 0.08894 0.09482 0.09819 0.10306 0.10711 0.10886 0.11090 0.11691 0.11980 0.12478 0.12796 0.13157 0.13404 0.13852 0.14051 0.14661 0.14922 0.15171 0.15416 0.15926 0.16659 0.17125 0.17312 0.17605 0.17980 0.18425 0.18788 0.18956 0.19266 0.19574 0.19833 0.20516 0.20651 0.20910 0.21307 0.21844 0.23026 0.23703 0.24168 0.24713 0.25632 0.25763 0.26481 0.26618 0.28024 0.28799 0.29154 0.29810 0.30211 0.30441 0.31267 0.31719 0.32365 0.32614 0.32733 0.33371 0.33787 0.34521 0.35138 0.35321 0.35567 0.36342 0.36488 0.37123 0.37308 0.38033 0.38355 0.38487 0.38960 0.39114 0.39329 0.39903 0.40278 0.40963 0.41441 0.42457 0.42948 0.43895 0.43967 0.44631 0.45201 0.45898 0.46936 0.47648 0.48767 0.49218 0.50073 0.51061 0.51349 0.52120 0.53186 0.53805 0.56156 0.57948 0.58351 0.60024 0.61371 0.62506 0.63269 0.64922 0.65888 0.66073 0.67767 0.68591 0.72014 0.72573 0.72951 0.74968 0.77011 0.77915 0.79139 0.79839 0.82002 0.83039 0.84640 0.85798 0.86914 0.88370 0.89953 0.90238 0.91370 0.92034 0.93013 0.93628 0.94177 0.95277 0.96259 0.96958 0.97138 0.98173 0.99131 0.99300 0.99963 1.02133 1.03058 1.04851 1.05774 1.06411 1.06851 1.07563 1.09108 1.09661 1.10783 1.12318 1.13149 1.13928 1.14096 1.16034 1.17673 1.18547 1.19266 1.19949 1.21164 1.22659 1.23474 1.25413 1.26854 1.27428 1.29218 1.31311 1.35577 1.36941 1.41366 1.44256 1.46512 1.48439 1.52905 1.58436 1.70680 1.71285 5.13874 5.14810 5.25321 5.87241 5.90353 5.90737 7.48715 8.80251 22.25472 22.45875 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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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 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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 H 1S|2S|26 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22402 0.97456 1.01045 1.08736 0.92891 1.79566 1.79384 1.79806 0.22789 0.22809 0.22814 0.83279 0.80894 0.85865 0.82882 0.79764 0.89333 0.74105 1.22733 0.97819 1.00722 1.07545 0.86804 1.79230 1.79674 1.80613 0.21163 0.21143 0.20984 0.62396 0.67475 0.79612 0.38700 0.58507 0.81013 1.13243 0.85935 0.95023 0.90149 1.20732 1.24220 0.95067 0.41673 0.42464 0.16139 1.13236 0.85946 0.94453 0.92304 1.16428 1.17500 1.09645 0.37511 0.38206 0.39473 1.15936 0.83095 0.82035 0.77434 0.96301 0.94256 1.10878 0.12782 0.12355 0.29093 1.15940 0.83089 0.82903 0.75784 0.91001 1.20202 0.89640 0.08063 0.38572 0.04163 1.17434 0.81415 0.73260 0.63282 0.79764 0.91828 0.91295 0.07131 0.16690 0.14663 1.17436 0.81409 0.73361 0.63668 0.79488 0.90704 0.92100 0.05533 0.17529 0.14865 1.17442 0.81413 0.73527 0.54261 0.88258 0.80746 0.87677 0.13333 0.02743 0.04561 1.17432 0.81411 0.73224 0.64977 0.90272 0.86350 0.86999 0.12302 0.12379 0.14137 1.17433 0.81418 0.73383 0.61101 0.85628 0.91081 0.86946 0.04657 0.18865 0.13583 1.17434 0.81420 0.73453 0.60651 0.89781 0.91697 0.81857 0.09795 0.19590 0.09318 1.17448 0.81403 0.74780 0.50657 0.92682 0.85625 0.75000 0.19437 0.03095 0.01297 1.17441 0.81415 0.74443 0.61455 0.90115 0.92802 0.75736 0.12184 0.18238 0.08229 1.17441 0.81414 0.74443 0.61242 0.82580 0.92280 0.83729 0.08001 0.17582 0.12864 1.17426 0.81425 0.72510 0.70070 0.91665 0.90975 0.87866 0.21953 0.20033 0.15663 1.17425 0.81433 0.72485 0.68956 0.91049 0.89793 0.89807 0.19471 0.20206 0.18587 1.17436 0.81412 0.72088 0.80212 0.80885 0.90048 0.92862 0.16675 0.21688 0.23528 1.17444 0.81402 0.74395 0.63845 0.89244 0.86993 0.80453 0.00985 -0.00302 0.21535 1.17435 0.81404 0.75164 0.53432 0.93840 0.88003 0.80380 0.16522 -0.08249 0.15818 1.17438 0.81411 0.75318 0.53380 0.89210 0.91578 0.80688 -0.02716 0.19286 0.18700 1.17438 0.81404 0.75272 0.53076 0.89092 0.92167 0.80327 -0.04205 0.19523 0.19549 1.17439 0.81411 0.75541 0.51404 0.93860 0.87522 0.79929 0.17655 -0.01831 0.17633 1.17449 0.81400 0.74994 0.64018 0.87356 0.84510 0.81716 -0.00527 0.00924 0.18876 0.51654 0.26314 0.51601 0.28154 0.51368 0.30113 0.51459 0.27201 0.52004 0.27189 0.51154 0.25682 0.51509 0.27330 0.50902 0.29808 0.51510 0.27891 0.50968 0.29894 0.51407 0.27344 0.51749 0.25410 0.51571 0.26938 0.51203 0.29541 0.51202 0.29566 0.51573 0.26975 0.50953 0.27570 0.51270 0.26571 0.51163 0.27781 0.50921 0.27199 0.51133 0.26729 0.51140 0.27212 0.50795 0.21249 0.50568 0.21517 0.48211 0.17296 0.51326 0.23063 0.51322 0.23774 0.51130 0.23535 0.51108 0.23039 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 44 45 46 47 48 49 50 51 52 53 Cl S O O N N 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 H H H H H H H H H H H H -0.060972 0.197621 -0.246452 -0.447019 -0.141657 -0.093583 -0.367608 -0.360918 -0.039610 -0.394831 -0.340949 -0.349947 -0.014246 -0.320577 -0.315764 -0.695859 -0.692113 -0.768339 -0.159952 -0.137496 -0.242926 -0.236419 -0.205629 -0.107170 0.220323 0.202456 0.185186 0.213404 0.208069 0.231640 0.211611 0.192898 0.205988 0.191378 0.212488 0.228411 0.214910 0.192564 0.192321 0.214519 0.214773 0.221593 0.210562 0.218792 0.221376 0.216471 0.279562 0.279156 0.344934 0.256112 0.249040 0.253343 0.258534 0.00000 1.08275435e-01 -3.95088517e-01 2.24853913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2752 -1.0042 0.5715 1.1878 -181.7667 -160.3170 -168.3610 -12.1588 -0.1684 -2.0689 -11.6184 9.8312 1.7872 -12.1588 -0.1684 -2.0689 -40.8898 -35.0671 52.8973 21.6806 13.6580 113.3383 83.0583 -18.5131 40.0220 18.9297 -15604.9467 -2681.0125 -2794.6267 -732.6621 -201.7189 28.5146 -7.0615 -655.3337 -84.8162 -2840.2403 -2855.3203 -901.5566 4.2284 -180.0498 -12.6557 0 -1819.8832383 9.249E-9 1.729E-5 -8.6380234,7.309269,1.3287544,-9.0397475,-0.1251842,-1.538176 C01 [X(C18H29Cl1N2O2S1)] 0.1082754 -0.3950885 0.2248539 @ 0.000003586 -0.000000990 0.000003589 0.000051322 -0.000037412 0.000008588 -0.000009772 0.000001799 -0.000009891 -0.000000783 0.000045408 0.000040543 -0.000008999 0.000034720 -0.000002509 0.000005198 0.000022300 -0.000019574 0.000012420 -0.000000145 0.000036559 0.000012720 0.000016952 -0.000002489 0.000010258 0.000002207 -0.000001602 0.000012134 -0.000052814 -0.000020304 -0.000022929 -0.000001364 -0.000025191 -0.000032948 -0.000015029 0.000076124 -0.000009501 -0.000050242 -0.000052829 -0.000004438 -0.000000534 -0.000002417 0.000027099 0.000006500 0.000007207 -0.000015902 0.000001085 -0.000011527 0.000010810 0.000005451 0.000002691 -0.000024261 0.000065260 -0.000017074 -0.000050357 0.000018918 -0.000004486 0.000007229 -0.000006014 -0.000002709 0.000027883 -0.000004237 0.000006772 -0.000003056 -0.000017282 -0.000010082 -0.000018835 -0.000020622 -0.000013718 0.000003980 0.000011344 0.000004592 -0.000009544 -0.000000315 -0.000002802 -0.000007915 -0.000001445 -0.000004429 -0.000014690 -0.000007655 -0.000010852 -0.000001978 0.000001084 -0.000009777 -0.000007058 -0.000000240 0.000005871 0.000006240 0.000007155 0.000025341 -0.000013117 0.000011224 0.000001396 0.000005970 -0.000004531 0.000004828 0.000004213 0.000005282 0.000002954 0.000002629 -0.000005849 -0.000009237 -0.000000519 0.000003617 -0.000014212 -0.000003102 0.000022933 0.000004411 0.000005351 0.000001735 -0.000002947 0.000005208 -0.000003284 -0.000000165 -0.000004113 -0.000007515 -0.000001206 0.000005591 0.000000297 0.000003485 0.000009518 0.000005661 0.000002139 0.000011001 0.000000987 0.000010276 -0.000002815 -0.000004125 0.000006777 0.000006472 0.000004214 -0.000004121 -0.000003245 -0.000002366 -0.000012818 -0.000009176 0.000003181 0.000010448 0.000020001 -0.000008420 0.000003528 -0.000002886 -0.000020187 0.000003290 0.000018508 -0.000027272 0.000000456 -0.000014955 0.000000886 -0.000007925 0.000002904 -0.000003221 0.000001054 0.000000862 0.000003911 0.000004140 0.000007791 -0.000001001 -0.000000167 343.7227999999997 AuxInfo=1/0/N:16,17,22,23,20,21,8,7,11,12,14,15,10,18,9,24,13,19,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClSOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s4s10;s3s11;s3s12;s9;s9;s2s13;s2;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000211280 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H29ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.7227999999997 0 1 AuxInfo=1/0/N:16,17,22,23,20,21,8,7,11,12,14,15,10,18,9,24,13,19,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClSOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s4s10;s3s11;s3s12;s9;s9;s2s13;s2;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6965.inp" -scrdir="/scratch/" chk=000211280-Freq.chk nprocshared=4 mem=7GB #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 000211280 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 35 32 16 16 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 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 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 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| 0.000219 0.000071 0.103646 0.023733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.065879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2370.5062213866 314 716 314 100 100 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 53 53 53 1.00e+00 60 F C18H29ClN2O2S 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 0 0 0 0 0 0 0 0 0 0 343.7227999999997 AuxInfo=1/0/N:16,17,22,23,20,21,8,7,11,12,14,15,10,18,9,24,13,19,1,6,5,4,3,2/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,16.3,18.3/rA:53ClSOONNCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s6;s4s10;s3s11;s3s12;s9;s9;s2s13;s2;s19;s19;s20;s21;s1s22s23;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2688712 0.0780711 0.0762397 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= 22155 NPrTT= 108469 LenC2= 18013 LenP2D= 53593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.53D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 289 290 291 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1819.44484711083 -1819.54630934597 -0.101462235138 -1819.86522636056 -0.318917014587 -1819.86960238101 -0.004376020454 -1819.88256345246 -0.012961071449 -1819.88316371004 -0.000600257577 -1819.88320332453 -0.000039614492 -1819.88321687441 -0.000013549881 -1819.88324729328 -0.000030418862 -1819.88325123353 -0.000003940259 -1819.88324974099 0.000001492544 -1819.88325165129 -0.000001910301 -1819.88325168971 -0.000000038423 -1819.88325169024 -0.000000000521 -1819.88325169036 -0.000000000123 -1819.88325169035 0.000000000004 -1819.88325169 16 1.812623393168e+03 -9.018664789612e+03 3.015651923367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 700000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 3.77D+02 8.31D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 7.25D+01 1.94D+00. 159 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 6.59D-01 7.37D-02. 159 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 2.84D-04 2.19D-03. 82 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 5.32D-08 2.36D-05. 7 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.14D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.72D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 727 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.415 26.772 244.012 13.024 -9.097 190.947 461.082 53.160 456.000 27.267 -30.261 300.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8758.800S 2017-11-19T23:14:52.000+01:00 -100.70551 -88.10289 -18.76140 -18.75916 -13.99805 -13.99751 -9.97162 -9.96019 -9.95524 -9.94062 -9.94009 -9.93751 -9.93743 -9.92975 -9.92955 -9.92799 -9.92684 -9.92682 -9.92509 -9.92500 -9.92462 -9.92350 -9.89093 -9.88899 -9.18452 -7.70400 -7.01028 -6.99653 -6.99625 -5.72725 -5.72195 -5.71359 -0.93262 -0.93208 -0.84930 -0.83745 -0.81731 -0.77680 -0.73874 -0.71139 -0.70137 -0.70025 -0.69794 -0.67514 -0.64893 -0.62379 -0.61393 -0.59316 -0.58820 -0.57229 -0.55323 -0.55010 -0.53495 -0.50561 -0.49877 -0.47322 -0.46546 -0.45460 -0.44037 -0.43605 -0.42760 -0.42228 -0.42116 -0.41967 -0.41383 -0.41248 -0.40650 -0.39752 -0.39276 -0.38428 -0.38106 -0.37180 -0.36216 -0.36091 -0.35901 -0.35438 -0.34641 -0.34486 -0.33896 -0.33568 -0.33249 -0.32397 -0.32074 -0.31670 -0.31160 -0.30662 -0.30277 -0.29914 -0.29449 -0.29215 -0.27949 -0.27172 -0.25764 -0.25160 -0.24713 -0.22582 -0.20460 -0.19766 -0.17564 -0.16917 -0.05903 -0.05137 -0.01919 -0.00518 0.01170 0.04433 0.04779 0.05942 0.06920 0.07374 0.07603 0.08153 0.08895 0.09482 0.09818 0.10306 0.10710 0.10886 0.11089 0.11691 0.11980 0.12478 0.12796 0.13157 0.13404 0.13852 0.14051 0.14662 0.14922 0.15171 0.15416 0.15927 0.16659 0.17125 0.17312 0.17605 0.17980 0.18424 0.18788 0.18956 0.19266 0.19574 0.19833 0.20514 0.20652 0.20910 0.21308 0.21844 0.23027 0.23703 0.24169 0.24713 0.25631 0.25764 0.26481 0.26619 0.28024 0.28799 0.29154 0.29811 0.30211 0.30441 0.31267 0.31719 0.32366 0.32614 0.32735 0.33372 0.33787 0.34521 0.35138 0.35320 0.35567 0.36341 0.36488 0.37124 0.37309 0.38033 0.38357 0.38490 0.38961 0.39116 0.39330 0.39905 0.40279 0.40965 0.41442 0.42459 0.42948 0.43895 0.43969 0.44631 0.45203 0.45899 0.46935 0.47649 0.48768 0.49219 0.50074 0.51061 0.51350 0.52119 0.53186 0.53804 0.56157 0.57948 0.58352 0.60025 0.61372 0.62507 0.63271 0.64924 0.65889 0.66072 0.67766 0.68591 0.72016 0.72574 0.72950 0.74970 0.77010 0.77915 0.79139 0.79840 0.82000 0.83039 0.84641 0.85799 0.86914 0.88370 0.89952 0.90237 0.91369 0.92034 0.93012 0.93629 0.94178 0.95276 0.96257 0.96959 0.97138 0.98173 0.99131 0.99299 0.99965 1.02134 1.03058 1.04851 1.05774 1.06411 1.06851 1.07564 1.09108 1.09661 1.10783 1.12319 1.13149 1.13927 1.14096 1.16034 1.17673 1.18547 1.19265 1.19950 1.21164 1.22660 1.23474 1.25413 1.26853 1.27428 1.29219 1.31309 1.35578 1.36941 1.41368 1.44256 1.46512 1.48438 1.52903 1.58434 1.70679 1.71284 5.13878 5.14812 5.25323 5.87241 5.90349 5.90737 7.48716 8.80253 22.25473 22.45875 22.47093 22.49878 22.51302 22.54997 22.56128 22.56751 22.59843 22.60744 22.62411 22.63400 22.64697 22.65460 22.66040 22.67098 22.67891 22.76449 31.53733 31.54693 41.51586 41.52243 191.74768 217.70319 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 44 45 46 47 48 49 50 51 52 53 Cl S O O N N 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 H H H H H H H H H H H H -0.060952 0.197665 -0.246444 -0.447045 -0.141766 -0.093551 -0.367652 -0.360829 -0.039311 -0.395002 -0.341044 -0.350002 -0.013988 -0.320530 -0.315821 -0.695996 -0.692122 -0.768541 -0.159915 -0.137562 -0.242911 -0.236430 -0.205614 -0.107193 0.220356 0.202432 0.185162 0.213434 0.208022 0.231667 0.211633 0.192925 0.206005 0.191344 0.212519 0.228383 0.214910 0.192548 0.192331 0.214536 0.214781 0.221596 0.210610 0.218785 0.221365 0.216439 0.279606 0.279205 0.344935 0.256123 0.249039 0.253340 0.258527 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 Cl S O O N N C C C C C C C C C C C C C C C C C C -0.060952 0.197665 -0.246444 -0.102110 -0.141766 -0.093551 0.055137 0.037766 0.168710 0.048298 0.057886 0.053861 0.214395 0.086928 0.091046 -0.049009 -0.035534 -0.209730 -0.159915 0.118561 0.006128 0.016910 0.052913 -0.107193 0.00000 1.24516581e-01 -1.76551479e-01 4.14559395e-01 3.01414559e+02 2.67719681e+01 2.44011950e+02 1.30242265e+01 -9.09689778e+00 1.90947498e+02 -5.4105 -1.6469 -0.0012 0.0014 0.0023 5.1407 10.5006 21.9575 25.1400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2388 21.5974 25.0641 27.6625 36.9569 44.2874 56.3159 65.5396 88.2475 102.6517 114.8199 118.3408 147.5378 175.7696 184.9648 193.5150 207.1139 229.5400 230.2898 238.5889 269.4901 283.3171 285.7059 306.5850 317.7541 332.4220 345.7509 363.0100 385.1852 398.6935 406.9352 409.6412 427.2787 436.4481 455.1681 467.3853 481.2402 494.8740 495.9883 499.8412 572.4404 602.9577 621.2064 685.1728 691.4926 712.4853 738.9937 780.9357 789.5708 809.9231 814.3672 818.5281 821.6067 839.1779 867.3904 887.0203 897.3297 907.5403 932.2075 941.6664 957.0967 976.6052 989.3006 998.1566 1006.2552 1017.4004 1027.2930 1048.1537 1054.4314 1065.8561 1073.1478 1077.6055 1082.3111 1092.4569 1094.9370 1114.1138 1116.2642 1127.8258 1135.4049 1146.3978 1155.8449 1188.9793 1189.4135 1190.0552 1193.8145 1224.1191 1229.6318 1245.1907 1267.5488 1270.8085 1281.0228 1292.7344 1295.6579 1297.0670 1309.2032 1315.5883 1323.1107 1333.4537 1346.3528 1350.0443 1356.0839 1362.2644 1368.4283 1369.7466 1373.9593 1385.0046 1387.2296 1389.4728 1395.0650 1431.5946 1441.4525 1446.7835 1450.2776 1457.1045 1459.3042 1462.6612 1465.3328 1466.4371 1476.0468 1479.0746 1482.8049 1486.6618 1577.0651 1581.3710 2854.4245 2857.9085 2873.5388 2902.0837 2936.7889 2954.1512 2958.0918 2967.1490 2976.4954 2982.3661 2985.6724 3026.2106 3031.0482 3034.7063 3035.7357 3041.7236 3067.6140 3070.9052 3073.0965 3079.7104 3080.7410 3083.9237 3086.5903 3112.3946 3141.4003 3143.9622 3166.2534 3172.6358 3507.8994 7.3603 5.7000 3.6855 5.0222 4.3647 3.6660 3.5001 5.2750 2.7622 6.9668 3.2189 4.7775 3.9153 5.9029 1.3079 3.8423 3.1791 1.0419 2.3506 2.0032 4.3870 6.8394 2.6951 4.9607 2.8230 2.4545 3.6968 3.3255 2.9270 2.2061 2.5477 2.5925 1.1606 2.9200 2.9297 2.7697 3.0800 3.5594 5.9686 3.9651 2.8764 1.9077 7.0868 4.2868 4.0857 7.3375 3.3035 2.9480 1.3791 3.2456 1.5273 1.9948 1.3707 1.5952 2.6841 1.9038 2.3563 1.2452 1.3714 1.3021 1.3585 2.3275 5.0160 2.6804 2.5325 2.2765 2.1766 2.8353 1.8555 6.1840 2.5146 2.1030 2.7832 2.4796 2.4032 1.7045 1.7637 2.0570 2.5869 1.4593 2.2469 1.8444 1.7062 1.0942 1.2083 1.2829 1.2081 1.4592 1.3155 1.2415 1.3957 1.3007 1.1455 1.2373 1.3547 1.3266 1.2395 1.2455 1.3228 1.3958 4.5904 1.4036 1.2992 1.2710 1.2524 1.4852 1.6556 2.3988 1.2808 1.1338 1.0824 1.0792 1.0954 1.0790 1.0749 1.0792 1.8778 1.0891 1.0747 1.0473 1.0656 1.0678 7.2933 6.1803 1.0701 1.0699 1.0688 1.0705 1.0666 1.0664 1.0665 1.0834 1.0350 1.0360 1.0843 1.0894 1.0870 1.0628 1.0888 1.0905 1.0927 1.0985 1.0994 1.0980 1.0962 1.0980 1.0991 1.1048 1.0895 1.0889 1.0959 1.0965 1.0653 0.0005 0.0016 0.0014 0.0023 0.0035 0.0042 0.0065 0.0134 0.0127 0.0433 0.0250 0.0394 0.0502 0.1074 0.0264 0.0848 0.0803 0.0323 0.0734 0.0672 0.1877 0.3235 0.1296 0.2747 0.1679 0.1598 0.2604 0.2582 0.2559 0.2066 0.2486 0.2563 0.1248 0.3277 0.3576 0.3565 0.4203 0.5136 0.8651 0.5837 0.5553 0.4086 1.6113 1.1857 1.1510 2.1946 1.0629 1.0593 0.5066 1.2544 0.5968 0.7875 0.5451 0.6619 1.1898 0.8826 1.1178 0.6043 0.7022 0.6803 0.7332 1.3079 2.8924 1.5735 1.5108 1.3884 1.3534 1.8353 1.2155 4.1392 1.7063 1.4388 1.9209 1.7436 1.6976 1.2466 1.2948 1.5416 1.9648 1.1300 1.7686 1.5362 1.4221 0.9130 1.0146 1.1326 1.0762 1.3331 1.2453 1.1813 1.3494 1.2807 1.1330 1.2265 1.3681 1.3528 1.2785 1.3048 1.4127 1.4989 4.9737 1.5346 1.4334 1.4049 1.3930 1.6786 1.8771 2.7286 1.4687 1.3691 1.3251 1.3309 1.3574 1.3498 1.3487 1.3603 2.3756 1.3799 1.3795 1.3499 1.3805 1.3905 10.6875 9.1060 5.1372 5.1484 5.1999 5.3120 5.4202 5.4833 5.4983 5.6197 5.4028 5.4289 5.6951 5.8782 5.8839 5.7670 5.9120 5.9447 6.0581 6.1036 6.1171 6.1360 6.1298 6.1524 6.1693 6.3058 6.3346 6.3413 6.4729 6.5025 7.7234 0.1925 0.2936 0.0186 0.0613 0.0534 0.0160 0.3526 0.7211 0.2377 0.1892 0.2777 0.5818 5.4067 4.9536 1.0802 2.2268 1.3034 0.1887 3.7652 0.7000 0.8155 0.3139 1.8219 0.5741 14.0902 5.2030 6.1778 0.3358 0.9735 2.0973 1.3504 5.9778 97.6262 14.0882 3.6229 1.5985 24.4117 15.6292 29.6293 10.9729 7.9652 4.6793 0.2052 9.0839 0.1228 3.2583 11.7159 9.0388 4.9472 16.2799 75.9246 3.1546 0.2218 0.2328 14.6596 1.5611 6.8735 1.8840 1.0064 0.5758 0.2350 35.6359 79.4383 30.4032 83.3922 21.6281 9.2263 2.8071 18.9740 10.9465 17.7722 51.9051 41.4192 5.6796 41.9273 20.4028 11.5139 5.5590 76.1700 30.0195 16.8785 17.6658 12.2011 4.7213 5.2573 13.4379 49.1762 43.1300 6.2837 1.3939 10.4821 7.1117 9.3751 2.0258 6.3308 11.9952 6.4000 1.3890 10.2487 2.2820 4.8414 1.0437 9.7240 2.7684 25.6425 9.2399 14.1894 4.0566 11.0460 31.6286 2.3669 1.6240 19.4713 3.6157 6.6725 2.6743 92.9714 13.2246 2.0854 15.9162 8.7694 12.0946 1.6876 0.8764 59.4626 62.8465 158.5770 77.5404 54.8861 29.8476 103.8494 30.9270 32.9118 17.2432 18.0649 11.0745 48.7077 4.2950 37.2993 38.2169 21.5802 3.1194 36.1571 86.1414 40.7371 32.2887 57.2203 6.3516 3.3973 0.4787 3.0444 3.3156 6.4499 17 16 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 -0.16 0.10 0.15 0.02 -0.06 -0.08 0.12 0.13 0.11 0.01 -0.06 -0.09 0.01 -0.06 -0.07 0.09 0.03 0.02 0.03 -0.04 -0.04 0.07 -0.03 -0.02 -0.01 -0.08 -0.10 0.00 -0.07 -0.06 0.04 0.07 0.05 0.15 0.03 0.03 0.00 -0.07 -0.07 0.06 0.12 0.10 0.18 0.09 0.08 0.02 -0.08 -0.13 -0.05 -0.09 -0.08 0.00 -0.09 -0.07 -0.03 -0.02 -0.02 -0.07 -0.03 -0.02 -0.04 0.03 0.04 -0.10 0.01 0.03 -0.08 0.07 0.09 -0.11 0.05 0.08 0.04 -0.05 -0.04 0.00 -0.04 -0.01 0.04 -0.03 -0.03 0.11 -0.05 -0.05 -0.02 -0.09 -0.12 -0.02 -0.08 -0.06 0.00 -0.05 -0.04 0.02 0.06 0.04 -0.01 0.06 0.04 0.14 0.02 0.02 0.19 0.00 0.01 0.00 -0.06 -0.06 0.03 0.15 0.12 0.08 0.13 0.11 0.19 0.10 0.09 0.22 0.09 0.08 0.01 -0.09 -0.16 0.04 -0.07 -0.15 0.03 -0.07 -0.12 -0.07 -0.11 -0.11 -0.06 -0.10 -0.06 -0.04 -0.09 -0.06 -0.01 -0.10 -0.05 0.02 -0.11 -0.08 0.02 -0.06 -0.10 -0.06 -0.07 -0.07 -0.02 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