Gaussian 09 GINC-KIMIK2035 CBGUSER 000264098 EM64L-G09RevD.01 27-Feb-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 348.14969999999977 0 1 AuxInfo=1/0/N:13,14,11,12,15,16,17,20,21,18,19,9,10,6,5,7,8,1,3,4,2/E:(1,2)(3,4)(5,6)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:46BrSO1O1CCCCC3C3CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s7;s6;s8s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s18;s19s20;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5905.inp" -scrdir="/scratch/" chk=000264098.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 000264098 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 79 32 16 16 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 78.9183361 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 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 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 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 1 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 8 3 4 5 7 6 11 12 9 13 14 8 15 16 10 17 10 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 20 43 21 44 21 45 46 2.0912 1.461 1.4627 1.8003 1.8164 1.5565 1.5292 1.5385 1.5427 1.556 1.5397 1.5447 1.5275 1.5403 1.5261 1.5127 1.4168 1.4132 1.4137 1.103 1.0997 1.0985 1.1018 1.0972 1.101 1.0966 1.0954 1.097 1.1047 1.0959 1.0971 1.0994 1.1014 1.1021 1.0986 1.0989 1.1042 1.1013 1.0973 1.114 1.3912 1.0929 1.3915 1.0951 1.3961 1.088 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 11 5 5 5 9 9 13 2 2 2 8 8 15 1 1 1 7 7 10 6 6 10 8 8 9 5 5 5 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 8 40 40 41 9 9 20 10 10 21 18 18 21 19 19 20 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 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 4 5 7 5 7 7 6 11 12 11 12 12 9 13 14 13 14 14 8 15 16 15 16 16 7 10 17 10 17 17 10 18 18 9 19 19 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 21 44 44 21 45 45 20 46 46 117.6364 105.972 105.8231 107.7487 106.5707 113.3192 113.9696 108.5211 102.2443 111.0964 111.6452 108.9268 112.6761 108.0159 113.1492 109.9856 108.4861 104.1723 114.6953 107.7353 101.0509 111.8825 111.8844 108.9437 102.7681 107.0606 102.2359 114.9121 115.3884 112.6875 126.4918 115.918 117.0576 126.388 116.7494 116.7971 111.8132 112.835 111.0597 107.9396 106.1165 106.7113 111.7573 111.7471 112.2745 106.2605 107.347 107.11 111.1053 112.5777 111.0535 108.1853 106.7142 106.9298 114.5124 111.0948 111.6438 107.2683 104.6552 107.194 113.1978 111.7323 111.6092 106.1407 108.394 105.3094 112.622 112.3928 112.1139 107.1647 104.5491 107.5151 113.1963 112.232 112.166 107.19 104.2325 107.3001 122.7531 119.6476 117.5931 122.6593 120.3059 117.0347 118.5466 120.6425 120.7785 118.7445 120.4034 120.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 11 11 11 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 5 5 13 13 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 8 8 8 15 15 15 1 1 7 7 17 17 1 1 1 7 7 7 10 10 10 6 6 18 18 6 6 10 10 8 8 9 9 9 9 43 43 10 10 44 44 18 18 45 45 2 2 2 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 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 11 12 6 11 12 6 11 12 8 15 16 8 15 16 8 15 16 9 13 14 9 13 14 9 13 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 18 10 18 10 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 10 17 1 10 17 1 10 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 19 9 19 9 19 40 41 42 40 41 42 40 41 42 8 19 8 19 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 46 -170.4861 -46.1279 68.8799 62.7722 -172.8696 -57.8617 -54.8773 69.4809 -175.5113 -179.6151 55.0918 -59.0966 -53.6461 -178.9392 66.8724 64.6878 -60.6053 -174.7937 68.0168 -170.2879 -55.5128 -54.9484 66.7469 -178.478 -176.7606 -55.0653 59.7098 46.6441 -75.2611 164.9719 172.6922 50.7871 -68.98 -63.924 174.1708 54.4038 -59.5716 -178.5046 61.1184 178.1952 59.2622 -61.1148 55.1395 -63.7936 175.8295 -80.011 108.6568 159.4166 -11.9155 46.0701 -125.2621 179.3353 -59.1453 60.7215 -57.3212 64.1982 -175.935 58.7714 -179.7092 -59.8424 46.1528 167.8607 -72.5388 -79.6524 42.0554 161.6559 163.2107 -75.0814 44.519 169.9238 -74.1681 59.5534 -66.9824 48.9257 -177.3528 55.5887 171.4968 -54.7817 73.2872 -166.9499 -49.3294 -53.6651 66.0979 -176.2817 -177.8962 -58.1332 59.4872 166.2042 -72.6319 48.6179 -71.3031 49.8608 171.1106 52.9269 174.0908 -64.6595 154.0689 -22.8788 40.6515 -136.2962 -94.303 88.7492 -51.5574 69.9436 -169.1646 59.1282 -179.3709 -58.479 -166.1422 -44.6412 76.2506 33.1077 -149.9458 -155.6472 21.2993 158.8719 -20.199 -13.3088 167.6203 161.918 -17.9461 -15.3295 164.8064 -2.2659 179.79 176.823 -1.1211 -0.1974 -178.69 179.6709 1.1783 9.0926 -172.4215 -172.9661 5.5198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16110 NPrTT= 78710 LenC2= 15246 LenP2D= 49036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.94D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00201 0.00245 0.00252 0.00311 0.00370 0.00479 0.00591 0.00845 0.01030 0.01237 0.01654 0.01912 0.02042 0.02057 0.02153 0.02169 0.02186 0.02201 0.03280 0.03457 0.03958 0.04670 0.04943 0.04977 0.05141 0.05298 0.05339 0.05362 0.05382 0.05449 0.05496 0.05645 0.05693 0.05742 0.05750 0.05785 0.05836 0.05879 0.05963 0.06711 0.06969 0.07400 0.08058 0.08903 0.09193 0.09526 0.10096 0.12408 0.12658 0.13077 0.13926 0.14840 0.15352 0.15520 0.15771 0.15844 0.15888 0.15920 0.15975 0.15992 0.15996 0.15999 0.16001 0.16004 0.16007 0.16016 0.16026 0.16032 0.16049 0.16082 0.16095 0.16132 0.16213 0.16332 0.16412 0.16571 0.16672 0.17139 0.18396 0.18724 0.19986 0.21670 0.22002 0.22705 0.24184 0.25891 0.26562 0.27033 0.27883 0.28464 0.28662 0.28997 0.29621 0.30317 0.30744 0.31400 0.32623 0.33127 0.33211 0.33254 0.33420 0.33482 0.33542 0.33558 0.33627 0.33696 0.33731 0.33850 0.33887 0.33970 0.33994 0.34014 0.34031 0.34055 0.34086 0.34338 0.34379 0.34599 0.35036 0.35080 0.36149 0.38044 0.39580 0.42750 0.45418 0.45892 0.46237 0.47194 0.49859 0.59088 0.89500 RFO step: Lambda=-3.46371395D-07. 1 2 3 0.00150801 0.00000108 0.00000000 0.00000155 0.00000138 0.00000138 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 A85 A86 A87 A88 A89 A90 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 4.25006 3.10786 3.11450 3.94049 4.08329 2.98361 2.89567 2.91208 2.99830 2.97964 2.97340 2.89447 2.87850 2.89289 2.95585 2.90095 2.76519 2.69886 2.69520 2.08654 2.08168 2.09095 2.08790 2.08789 2.08052 2.08685 2.08443 2.08021 2.07972 2.08098 2.08606 2.08109 2.09021 2.08862 2.08688 2.08226 2.08611 2.07752 2.08024 2.07832 2.65753 2.05591 2.65528 2.05975 2.64994 2.06970 2.06868 2.02742 1.83006 1.80826 1.87804 1.86490 2.06315 1.94051 1.79092 1.71293 2.02053 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1.92660 1.93066 1.89097 1.85885 1.91973 2.18641 2.07590 2.02075 2.17640 2.05765 2.04838 2.06607 2.09388 2.12284 2.06401 2.09215 2.12666 -2.90147 -0.73063 1.26373 1.21301 -2.89934 -0.90497 -0.89894 1.27190 -3.01692 2.78780 0.63672 -1.38586 -1.34523 2.78688 0.76429 0.77342 -1.37765 2.88295 1.25290 -2.95612 -1.02307 -0.78201 1.29216 -3.05797 -3.09966 -1.02550 0.90756 0.82816 -1.30205 2.88729 2.94520 0.81500 -1.27885 -0.98912 -3.11932 1.07002 -0.83861 -2.88994 1.26715 -2.90105 1.33080 -0.79529 1.03028 -1.02106 3.13603 -1.07937 1.95826 -3.07235 -0.03472 1.18475 -2.06081 3.09440 -1.04361 1.06286 -1.11369 1.03149 3.13796 1.03292 -3.10508 -0.99861 0.48463 2.63195 -1.59065 -1.75942 0.38790 2.44849 2.42048 -1.71539 0.34520 3.00826 -1.23485 1.20344 -1.30543 0.73465 -3.11025 1.15258 -3.09052 -0.65223 1.36594 -2.81946 -0.76056 -0.61806 1.47973 -2.74456 -3.10417 -1.00638 1.05252 -3.08815 -0.97259 1.12217 -1.16419 0.95138 3.04613 1.32332 -2.84430 -0.74955 -2.79959 0.31032 1.53416 -1.63912 -0.90086 2.20906 -0.72584 1.37005 -2.78430 1.10353 -3.08376 -0.95493 -2.74042 -0.64453 1.48431 -0.28338 2.89031 2.96323 -0.14627 -2.97383 0.14990 0.07886 -3.08060 -3.00528 0.09328 0.10803 -3.07660 0.04268 -3.12909 -3.08155 0.02987 0.01456 3.12759 -3.08421 0.02882 -0.08984 3.08091 3.08245 -0.02999 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000025 0.007831 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.344792e-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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 8 3 4 5 7 6 11 12 9 13 14 8 15 16 10 17 10 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 20 43 21 44 21 45 46 2.249 1.6446 1.6481 2.0852 2.1608 1.5789 1.5323 1.541 1.5866 1.5768 1.5735 1.5317 1.5232 1.5308 1.5642 1.5351 1.4633 1.4282 1.4262 1.1041 1.1016 1.1065 1.1049 1.1049 1.101 1.1043 1.103 1.1008 1.1005 1.1012 1.1039 1.1013 1.1061 1.1052 1.1043 1.1019 1.1039 1.0994 1.1008 1.0998 1.4063 1.0879 1.4051 1.09 1.4023 1.0952 1.0947 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 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 3 3 3 4 4 5 2 2 2 6 6 11 5 5 5 9 9 13 2 2 2 8 8 15 1 1 1 7 7 10 6 6 10 8 8 9 5 5 5 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 8 8 8 40 40 41 9 9 20 10 10 21 18 18 21 19 19 20 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 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 4 5 7 5 7 7 6 11 12 11 12 12 9 13 14 13 14 14 8 15 16 15 16 16 7 10 17 10 17 17 10 18 18 9 19 19 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 21 44 44 21 45 45 20 46 46 116.1625 104.8547 103.6059 107.6037 106.8506 118.2098 111.1829 102.6121 98.1435 115.768 115.4117 111.486 110.9217 103.3121 113.2448 110.8628 114.5547 103.0531 104.1674 102.6724 97.3989 117.7186 117.5041 113.1974 99.954 109.0122 97.6353 115.8612 115.2582 115.7423 129.5689 114.4757 115.7062 127.3272 115.5876 117.063 109.8628 112.9908 109.1213 109.0672 107.8079 107.8427 110.0012 109.6202 112.5294 107.1098 108.1566 109.266 109.9129 114.221 108.9008 109.0373 106.5748 107.8992 112.9981 110.2792 109.9551 109.5897 106.55 107.2483 113.1767 108.5324 109.4572 108.2564 109.0327 108.2669 109.2337 112.4451 109.6387 109.0532 108.4859 107.9004 110.8935 110.3861 110.6256 108.3387 106.5 109.9998 125.2727 118.9426 115.777 124.6982 117.9013 117.3583 118.3746 119.9677 121.6335 118.2585 119.8693 121.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 11 11 11 12 12 12 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 5 5 13 13 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 13 13 13 2 2 2 15 15 15 16 16 16 2 2 2 8 8 8 16 16 16 2 2 2 8 8 8 15 15 15 1 1 7 7 17 17 1 1 1 7 7 7 10 10 10 6 6 18 18 6 6 10 10 8 8 9 9 9 9 43 43 10 10 44 44 18 18 45 2 2 2 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 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 11 12 6 11 12 6 11 12 8 15 16 8 15 16 8 15 16 9 13 14 9 13 14 9 13 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 18 10 18 10 18 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 10 17 1 10 17 1 10 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 9 19 9 19 9 19 40 41 42 40 41 42 40 41 42 8 19 8 19 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 -166.2151 -41.8498 72.4286 69.5401 -166.0946 -51.8162 -51.4781 72.8872 -172.8344 159.6709 36.4096 -79.46 -77.1465 159.5921 43.7225 44.2571 -79.0043 165.1261 71.7824 -169.385 -58.6391 -44.7754 74.0572 -175.1969 -177.5894 -58.7568 51.9891 47.5406 -74.5046 165.5365 168.8177 46.7724 -73.1864 -56.5862 -178.6315 61.4097 -47.9933 -165.5188 72.671 -166.1647 76.3098 -45.5004 59.0667 -58.4588 179.7309 -61.8156 112.1298 -175.9893 -2.0439 67.9159 -118.1387 177.3541 -59.7323 60.9479 -63.7725 59.1412 179.8214 59.2436 -177.8427 -57.1625 27.7125 150.7461 -91.1899 -100.8613 22.1722 140.2363 138.618 -98.3485 19.7156 172.3589 -70.7286 68.9465 -74.797 42.1155 -178.2094 66.0288 -177.0587 -37.3837 78.3062 -161.5001 -43.5283 -35.3678 84.8259 -157.2023 -177.8095 -57.6158 60.356 -177.0136 -55.8015 64.2318 -66.7786 54.4336 174.4669 75.7492 -163.0386 -43.0053 -160.2871 17.9373 87.9847 -93.7908 -51.4936 126.7308 -41.5532 78.5222 -159.4904 63.2849 -176.6397 -54.6523 -156.9913 -36.9159 85.0715 -16.3314 165.467 169.7846 -8.417 -170.3098 8.642 4.5129 -176.5353 -172.1742 5.3965 6.2403 -176.189 2.4824 -179.2753 -176.4989 1.7434 0.8142 179.1894 -176.7685 1.6066 -5.1716 176.4872 176.6168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 348.14969999999977 AuxInfo=1/0/N:13,14,11,12,15,16,17,20,21,18,19,9,10,6,5,7,8,1,3,4,2/E:(1,2)(3,4)(5,6)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:46BrSO1O1CCCCC3C3CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s7;s6;s8s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s18;s19s20;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.600006 0.000000 5.442787 1.460984 0.000000 4.959297 1.462686 2.501283 0.000000 5.519085 1.800292 2.612090 2.643098 0.000000 5.297845 2.817890 3.996413 3.230525 1.556500 0.000000 2.861356 1.816363 2.623127 2.637050 3.021440 3.465273 0.000000 2.091226 2.833712 4.008885 3.144930 3.577102 3.315178 1.544749 0.000000 4.275578 3.359885 4.540371 3.983377 2.579570 1.542730 3.153334 2.627167 0.000000 2.928310 3.474835 4.708174 3.955639 3.421263 2.643325 2.588716 1.526141 1.416817 0.000000 5.898575 2.707115 2.911704 3.938932 1.529191 2.544515 3.495645 4.266252 3.004672 3.931575 0.000000 6.877710 2.604412 3.017513 2.930944 1.538528 2.560544 4.259177 4.878984 3.940516 4.833130 2.496346 0.000000 6.709655 4.166835 5.129787 4.560427 2.518346 1.556033 4.960057 4.808191 2.538147 3.881262 3.042494 2.932312 0.000000 5.455434 3.231620 4.589045 2.914484 2.584085 1.539663 3.912632 3.434621 2.501371 3.062491 3.928586 3.075053 2.442325 0.000000 3.247289 2.706043 2.989052 3.929929 3.384475 3.940126 1.527477 2.545246 3.344850 2.991208 3.150011 4.752379 5.209540 4.842056 0.000000 3.093469 2.596978 2.894552 2.996761 4.239454 4.857880 1.540312 2.555891 4.663310 3.936901 4.741066 5.198214 6.371137 5.052741 2.496670 0.000000 2.828826 3.319727 4.606950 2.908912 4.189896 3.786351 2.584211 1.512670 3.491515 2.529449 5.251160 5.174456 5.250369 3.242815 3.921547 3.052263 0.000000 5.117513 4.600395 5.610666 5.347722 3.530805 2.506618 4.340480 3.834348 1.413233 2.413758 3.467766 4.798066 2.713841 3.592515 4.128966 5.868485 4.787838 0.000000 2.940392 4.864093 6.047202 5.296949 4.770008 3.830191 3.745302 2.503941 2.410775 1.413682 5.113022 6.183088 4.801996 4.151888 3.911250 4.925364 3.317270 2.736937 0.000000 5.083074 5.695327 6.715447 6.410452 4.845398 3.793420 5.065228 4.310319 2.461761 2.825978 4.716727 6.166502 4.004873 4.650176 4.741490 6.513829 5.279735 1.391250 2.398695 0.000000 4.149511 5.822595 6.936164 6.386896 5.365497 4.303437 4.850449 3.794237 2.823630 2.461293 5.453759 6.762439 4.875317 4.842657 4.705286 6.138288 4.657252 2.396005 1.391521 1.396052 0.000000 6.267005 2.804851 2.426140 4.124297 2.192849 3.514824 3.687493 4.776434 3.984867 4.720708 1.103019 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4.991013 5.310928 6.487156 6.650243 7.154384 3.779587 4.387599 3.799260 1.786329 1.798769 0.000000 7.212589 5.218628 6.411036 5.579187 3.462889 2.211738 6.101248 5.299283 2.873243 4.298040 4.153848 3.983812 1.104315 2.669794 6.703212 7.284891 5.279628 2.722004 5.176457 4.012858 5.107754 5.188765 4.351725 3.910556 5.062770 3.772523 4.044226 0.000000 7.408549 4.779582 5.582645 5.561227 2.745926 2.264929 5.848804 5.411467 2.900112 4.301482 2.840008 3.319076 1.103032 3.482752 6.088792 7.148501 5.821786 2.669968 5.062407 3.869727 4.930003 3.847084 3.148255 2.281620 4.231679 2.890480 3.856073 1.797453 0.000000 7.775569 4.561500 5.523814 4.821836 2.677099 2.196001 6.016777 5.617271 3.551450 4.903061 3.529482 2.552652 1.100800 2.634586 6.608967 7.052955 5.606030 3.842694 5.994926 5.213855 6.160643 4.352293 4.159906 3.224045 3.623942 2.141780 2.628764 1.767720 1.781798 0.000000 5.553707 2.845796 4.384631 2.241421 2.725337 2.245011 3.916355 3.489735 3.278777 3.763914 4.214465 3.019427 3.359804 1.100541 5.140999 4.453046 2.829594 4.502894 5.180909 5.743745 6.035896 4.770350 4.575418 4.797517 3.740909 3.808537 2.433605 3.727755 4.305760 3.360480 0.000000 5.345156 4.120657 5.717052 3.905178 3.526133 2.211227 4.565822 3.544857 2.687789 3.344449 4.781431 4.201114 3.037917 1.101209 5.705808 5.368991 2.827422 3.584321 4.573610 4.743943 5.181421 5.617479 4.858671 5.195368 5.121094 4.701485 3.801237 2.875107 4.030255 3.414666 1.799035 0.000000 6.825125 4.197415 5.585533 3.835760 3.140958 2.209054 5.393191 4.770133 3.503020 4.516356 4.529167 3.168579 2.398822 1.103894 6.429487 6.142544 4.203128 4.272355 5.813818 5.634546 6.310600 5.288196 4.984560 4.716102 4.180388 3.459076 2.572315 2.479595 3.488835 2.172227 1.766889 1.775427 0.000000 3.766165 3.242266 3.452531 4.730760 3.824325 4.288087 2.203053 2.783653 3.493647 2.646692 3.312980 5.181196 5.497902 5.314102 1.101267 3.521879 4.274406 4.263422 2.755014 4.406528 3.707310 3.403461 2.516405 4.253349 5.226125 5.837245 5.809815 6.156162 5.417178 6.198265 5.249114 5.574884 6.286317 0.000000 3.129365 3.905684 3.990474 5.074690 5.163053 5.616117 2.148186 3.061965 4.845982 3.660913 4.908355 6.381881 7.000794 6.309189 1.106093 2.763783 4.405576 5.757048 3.668882 5.804659 4.836478 4.810937 4.252670 5.926837 6.286188 7.201083 6.846534 7.609076 7.067903 7.640444 6.007501 6.459536 7.352788 1.788692 0.000000 4.494932 2.817762 2.351804 4.191593 4.134239 5.044656 2.159492 3.508527 4.729981 3.985211 3.778868 5.111596 6.334291 5.842350 1.105248 2.799532 4.730894 5.736443 4.419156 6.102673 5.481458 3.377111 3.439861 4.825102 4.804585 5.921861 5.690492 7.144703 6.347075 6.786439 5.457508 6.292730 6.759024 1.796725 1.792036 0.000000 2.826024 3.855219 4.401996 4.094766 5.668621 5.939969 2.162606 2.930225 5.540317 4.383595 6.116396 6.584605 7.510414 5.940427 2.924372 1.104331 3.332679 6.791389 4.935551 7.161109 6.332847 6.070601 5.790788 7.207916 6.511802 7.614501 6.622847 8.012802 7.952953 7.953196 5.288717 5.978027 6.961386 3.895821 2.710219 3.346953 0.000000 3.824915 2.854406 3.708381 2.491859 4.740582 5.052410 2.201293 2.888442 5.118278 4.348380 5.559295 5.361691 6.592050 4.751925 3.497925 1.101884 2.716502 6.516005 5.348008 7.219474 6.709429 5.544311 5.533857 6.608988 5.314822 6.445219 5.190300 7.126229 7.191858 6.833286 3.897985 4.947802 5.654784 4.368885 3.826508 3.716467 1.796709 0.000000 4.292083 2.913491 2.937343 3.268645 4.948186 5.670315 2.167505 3.542118 5.634903 4.787353 5.319813 5.597530 7.162565 5.807631 2.677968 1.103924 4.052958 6.942436 5.553146 7.509195 6.877759 5.004614 5.241835 6.417547 5.270042 6.642543 5.728550 7.870474 7.531047 7.433057 5.044352 6.169674 6.715728 3.734446 2.908119 2.481179 1.792003 1.783408 0.000000 2.748142 3.967311 5.337679 3.639867 5.122066 4.684998 2.890484 2.183794 4.384316 3.535254 6.076537 6.023293 6.172937 4.120662 4.309408 2.781649 1.099375 5.635935 4.444191 6.221727 5.724813 6.466977 5.839308 7.000117 6.388463 6.973351 5.738460 6.353022 6.900345 6.617185 3.606114 3.773914 5.095854 4.809721 4.526530 5.019813 2.831686 2.345097 3.852956 0.000000 3.167821 4.290353 5.852763 4.182972 4.683409 3.740728 3.528948 2.178461 3.264483 2.733930 5.659633 5.717872 5.036368 3.175501 4.787665 4.091629 1.100814 4.314065 3.671374 4.934466 4.689535 6.327875 5.363992 6.395489 6.357774 6.477401 5.458271 4.979836 5.795218 5.621445 3.146949 2.475717 4.134341 4.893766 5.167496 5.625075 4.285558 3.795151 5.135546 1.783805 0.000000 3.906496 2.875636 4.468364 2.408575 3.645323 3.181198 2.822209 2.180731 3.374941 3.092764 4.847203 4.398466 4.629961 2.453322 4.277532 3.155406 1.099798 4.729168 4.392603 5.654737 5.526563 5.322007 4.850251 5.674132 4.892216 5.314784 4.036535 4.899050 5.444066 4.942860 1.849868 2.389381 3.414356 4.593366 4.892615 4.819809 3.751441 2.599824 4.025549 1.762095 1.802634 0.000000 6.461278 5.376301 6.419990 6.211149 3.758433 2.663819 5.712995 4.856710 2.174200 3.443184 3.812767 4.828789 2.215614 3.761935 5.950113 7.126288 5.327893 1.087942 3.825169 2.119430 3.372881 4.911576 3.515292 3.602199 5.742850 4.706503 5.228288 2.011732 2.010357 3.285940 4.722360 3.763871 4.082207 5.159787 6.728288 6.526319 7.702845 7.255624 7.726615 6.414344 5.015583 5.310106 0.000000 2.391478 5.029461 5.868829 6.079510 5.310266 4.888306 3.402413 2.652170 3.449823 2.162662 5.175227 6.824958 6.032161 5.617918 3.233381 4.591934 3.900305 3.827967 1.089974 3.384513 2.137764 5.710400 4.228613 5.904787 7.223021 7.421082 7.210594 6.223527 6.101903 6.975499 5.812342 5.327789 6.654995 2.765106 3.148930 4.306568 4.476121 5.240147 5.321751 4.388531 3.958837 4.730880 4.914732 0.000000 6.382986 6.816800 7.709516 7.883902 5.604900 4.698163 6.455280 5.519953 3.491430 3.975529 5.232308 6.912758 4.615088 5.795467 6.326264 7.938530 6.309835 2.171627 3.418420 1.095238 2.185634 6.202187 4.476715 5.127453 7.675755 6.874325 7.421576 4.382546 4.223884 5.694495 6.646373 5.545813 6.322327 5.365884 6.791609 7.076491 8.243734 8.311061 8.582522 7.268357 5.901739 6.678377 2.426874 4.306741 0.000000 4.731993 6.649834 7.422724 7.826268 6.189829 5.547510 5.526395 4.693230 3.992360 3.483079 5.741612 7.705526 6.129575 6.555249 5.148511 6.891393 5.787051 3.421398 2.169056 2.187454 1.094698 6.470266 4.710464 6.065993 8.255846 7.984849 8.224905 6.116192 5.894951 7.209911 7.102855 6.224460 7.396466 4.280639 5.218934 6.064674 6.896445 7.489818 7.549012 6.488148 5.536197 6.483096 4.291963 2.451420 2.554570 0.000000 0.3239625 0.2217802 0.1657558 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= 260 261 261 261 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16110 NPrTT= 78710 LenC2= 15124 LenP2D= 48061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.74D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 261 261 261 261 262 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1222.54236794381 -1222.56628779018 -0.023919846365 -1223.05241264733 -0.486124857154 -1223.14418659334 -0.091773946011 -1223.24730823296 -0.103121639616 -1223.25958140077 -0.012273167813 -1223.26119133951 -0.001609938741 -1223.26154322523 -0.000351885713 -1223.26157874427 -0.000035519042 -1223.26158043095 -0.000001686680 -1223.26158074158 -0.000000310627 -1223.26158075506 -0.000000013488 -1223.26158075802 -0.000000002962 -1223.26158075827 -0.000000000245 -1223.26158075826 0.000000000010 -1223.26158075835 -0.000000000095 -1223.26158076 16 1.211208834463e+03 -7.159489354973e+03 2.574853491719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488088. IVT= 238953 IEndB= 238953 NGot= 939524096 MDV= 279877374 LenX= 279877374 LenY= 279804572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.31355548e+00 -1.26922373e+00 3.18837370e-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 35 16 8 8 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 0.005062699 0.014785354 0.002845593 0.104915669 -0.020870766 0.028662784 -0.130100516 0.015458476 0.113425119 -0.047200499 0.016359739 -0.164322462 0.017105246 -0.056488872 0.012744473 -0.000374041 -0.001024206 -0.002217244 0.031966260 0.046048372 0.022138176 -0.000851459 -0.003997308 -0.011364491 -0.002658524 -0.010952359 0.006221807 0.008619229 0.008147728 -0.001441207 -0.000291371 -0.002024349 0.014882768 -0.013281110 -0.005891735 -0.006022799 -0.002599594 -0.003096943 0.002826572 -0.006184479 0.006084851 -0.016609930 0.003564095 0.001338806 0.018128900 -0.013812819 0.013927991 -0.000612088 -0.012483377 0.004018268 -0.025860314 0.002342728 -0.008075066 0.002426770 0.007174846 0.006424811 -0.004860683 0.007452182 -0.002428872 0.008566086 0.009766196 -0.000835724 -0.002553623 -0.001122854 0.001727492 -0.002068238 -0.001027017 -0.003879451 -0.000262476 -0.000529134 -0.004102486 -0.002582597 -0.000496981 0.003323986 0.001543679 0.002468610 -0.000802889 0.003471312 -0.000076242 0.001669939 -0.001037782 0.004563634 0.001708022 -0.001674195 -0.000190377 -0.004425129 0.002939288 -0.001482928 0.000176209 -0.002990111 0.003852323 -0.013188584 0.003444040 0.006457792 -0.001670615 0.000103223 -0.002128255 -0.005648208 -0.000004353 0.001081376 0.003523214 -0.000633018 0.000503536 0.002817989 -0.005210355 -0.003018259 -0.002424476 -0.002260737 0.006098006 -0.002643181 0.000616680 -0.001579972 -0.001035557 -0.001576715 0.000073289 -0.005861116 -0.000775580 0.001504192 0.001694153 0.002070239 0.005275656 0.000215707 0.001686109 0.007197288 0.012357729 0.005210753 0.001465686 0.000695366 -0.003363605 -0.004069465 -0.000155048 0.004138387 0.002882198 -0.003041665 0.002839936 0.004166534 0.002060403 -0.000628091 0.164322462 0.024610857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.36006803078 -1223.36089102626 -0.000822995483 -1223.36087724805 0.000013778214 -1223.36089516081 -0.000017912768 -1223.36089503407 0.000000126748 -1223.36089627621 -0.000001242138 -1223.36089630107 -0.000000024864 -1223.36089630453 -0.000000003461 -1223.36089630572 -0.000000001193 -1223.36089630578 -0.000000000061 -1223.36089630588 -0.000000000095 -1223.36089630585 0.000000000029 -1223.36089631 12 1.209019632031e+03 -6.978068507232e+03 2.485947341565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488088. IVT= 238953 IEndB= 238953 NGot= 939524096 MDV= 279877374 LenX= 279877374 LenY= 279804572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.247984 -18.752355 -18.751508 -10.000848 -9.980502 -9.979495 -9.960283 -9.947631 -9.946549 -9.920125 -9.918030 -9.916259 -9.914602 -9.910342 -9.905448 -9.904817 -9.899163 -9.898910 -9.896380 -9.893149 -7.841567 -5.862242 -5.859019 -5.857761 -0.942742 -0.857224 -0.809961 -0.785785 -0.772836 -0.718948 -0.718306 -0.696323 -0.680607 -0.674312 -0.642834 -0.636863 -0.636098 -0.615404 -0.595235 -0.577824 -0.553039 -0.546785 -0.500217 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22.643494 22.648909 22.661024 22.687737 22.698437 22.721385 22.785840 41.430714 41.463776 191.651048 121.097461 29.119477 29.119408 15.961628 15.959738 15.959107 15.960835 15.956182 15.956801 15.954411 15.954670 15.953216 15.953152 15.955154 15.955045 15.954949 15.954773 15.954110 15.954750 15.954996 18.403413 17.464848 17.472015 17.473969 2.583464 2.848520 1.391335 1.300541 1.461723 1.395436 1.304567 1.058562 1.541083 1.334496 1.379772 1.390169 1.404252 2.306529 1.479922 1.712407 1.461084 1.473410 1.249472 1.428501 1.286038 1.280402 1.118002 1.225615 1.136941 1.218772 1.137825 1.200111 1.227578 1.205828 1.244011 1.483012 1.515534 1.394776 1.165501 1.054169 1.149290 1.240984 1.115104 1.319203 1.245686 1.183768 1.249483 1.205359 1.516597 1.260620 1.337582 1.292922 1.238827 1.270990 1.398257 0.925124 0.956716 1.190500 2.152170 1.202719 2.023813 2.310143 1.920492 1.925633 1.869959 1.613701 1.423243 2.628145 2.745162 2.546512 0.455003 0.406354 0.326991 1.567107 1.210583 1.191012 1.336741 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3.026617 3.091937 2.936521 3.009288 2.799762 2.853743 2.803377 2.687293 2.775568 2.885037 2.797792 2.690187 2.868733 2.667113 2.732149 2.717124 2.703868 2.794357 2.875930 2.769989 2.913922 2.800221 2.884550 2.871219 3.184938 2.850618 2.901881 3.006521 2.817877 2.924966 3.016698 2.978399 3.898441 3.717631 3.024135 4.724357 13.864772 13.882125 13.782422 23.061961 10.221052 57.411270 57.415857 57.420314 57.403240 57.403230 57.393411 57.398332 57.398626 57.381622 57.386100 57.392977 57.400263 57.383084 57.401016 57.388897 57.404374 57.387387 105.855085 105.852828 495.366355 1.209019632031D+03 PT19696.500S 2018-02-27T10:02:42.000+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 44 45 46 Br S O O 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 -0.005939 1.025655 -0.577310 -0.600654 -0.057109 0.220964 -0.104743 -0.347382 0.248667 0.458140 -0.749664 -0.747190 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0.93727 0.96068 0.98733 1.00012 1.00611 1.01273 1.02575 1.03607 1.04664 1.05431 1.08927 1.08972 1.10708 1.11606 1.12079 1.13419 1.13769 1.14820 1.15886 1.16500 1.18559 1.19221 1.20882 1.21021 1.21888 1.23169 1.23942 1.24888 1.27989 1.28519 1.30406 1.31573 1.34036 1.35856 1.39030 1.44122 1.45290 1.48691 1.51799 1.57213 5.18077 5.20983 5.31999 7.32520 7.66987 22.33044 22.49552 22.52578 22.56994 22.58686 22.60604 22.61630 22.62500 22.63781 22.63848 22.64349 22.64891 22.66102 22.68774 22.69844 22.72138 22.78584 41.43071 41.46378 191.65105 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.21707 0.76114 1.25554 1.03222 1.34228 0.49999 0.33507 0.57111 0.03170 0.02087 0.03922 0.74113 1.22722 0.97956 1.00430 1.13978 0.65260 1.79715 1.79840 1.79399 0.20994 0.21138 0.20894 0.69109 0.68989 0.66732 0.48085 0.63894 0.24853 1.13284 0.85896 0.97434 1.02470 1.09018 1.21490 0.95631 0.44375 0.51198 0.35961 1.13283 0.85897 0.97280 1.02606 1.13796 1.22215 0.90492 0.47072 0.50844 0.33586 1.17473 0.81365 0.73337 0.67743 0.86268 0.67505 0.89660 0.02991 0.13981 0.02962 1.17444 0.81382 0.71816 0.61173 0.83016 0.84675 0.86000 -0.03919 -0.02410 -0.02469 1.17471 0.81366 0.73976 0.61035 0.80662 0.73276 0.90398 0.00486 0.14739 0.00294 1.17476 0.81369 0.73245 0.78195 0.79582 0.70628 0.91253 0.09973 0.20878 0.04922 1.17446 0.81377 0.74645 0.51736 0.87458 0.88027 0.78651 -0.07012 -0.17508 0.18666 1.17441 0.81381 0.74451 0.48752 0.87499 0.87241 0.81716 0.00318 -0.31869 0.13649 1.17419 0.81424 0.71933 0.72827 0.94881 0.92664 0.85414 0.22010 0.20769 0.12876 1.17420 0.81423 0.72062 0.72768 0.88021 0.89506 0.94991 0.16100 0.16279 0.24290 1.17427 0.81414 0.72318 0.75141 0.93017 0.84200 0.92634 0.27795 0.14673 0.26700 1.17422 0.81419 0.71923 0.76560 0.93823 0.94148 0.83605 0.24417 0.22579 0.14775 1.17418 0.81425 0.72000 0.72881 0.95263 0.93565 0.84593 0.21625 0.21183 0.12148 1.17419 0.81422 0.72090 0.72434 0.90216 0.88192 0.94768 0.18132 0.14270 0.21203 1.17419 0.81417 0.72227 0.73859 0.94462 0.95598 0.83148 0.22197 0.19231 0.12373 1.17436 0.81395 0.75159 0.56358 0.88851 0.94366 0.79138 0.00250 0.19771 0.22238 1.17440 0.81390 0.75805 0.54140 0.86924 0.96035 0.78215 0.04303 0.20001 0.18824 1.17440 0.81406 0.75309 0.55942 0.90000 0.92271 0.78927 0.14086 0.03952 0.20514 1.17439 0.81408 0.75406 0.54987 0.89691 0.91554 0.80236 0.14825 0.02383 0.21375 0.50129 0.21718 0.50998 0.24298 0.50569 0.27325 0.50409 0.22694 0.50755 0.26641 0.50880 0.21362 0.51063 0.24700 0.51415 0.25332 0.51529 0.22536 0.50702 0.22502 0.51258 0.24842 0.51344 0.25133 0.51139 0.24505 0.50242 0.25123 0.49995 0.21602 0.50151 0.24839 0.50552 0.21383 0.50596 0.24152 0.50847 0.22650 0.50923 0.25012 0.50658 0.22782 0.52209 0.21854 0.51039 0.24716 0.51592 0.24974 0.51533 0.24528 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 Br S O O 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 -0.106199 0.818982 -0.567570 -0.570707 -0.032840 0.232906 0.062964 -0.275225 0.265134 0.394223 -0.722181 -0.728603 -0.853176 -0.806713 -0.721016 -0.701455 -0.719310 -0.349617 -0.330782 -0.298462 -0.293056 0.281526 0.247034 0.221064 0.268974 0.226040 0.277582 0.242366 0.232534 0.259359 0.267954 0.239007 0.235227 0.243558 0.246349 0.284034 0.250102 0.280647 0.252513 0.265026 0.240642 0.265609 0.259373 0.242446 0.234342 0.239396 0.00000 1.44651493e+00 -1.65991728e+00 2.11922530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6767 -4.2191 0.5387 5.6222 -161.7379 -137.1780 -147.2194 -2.5890 4.9897 2.9966 -13.0262 11.5337 1.4924 -2.5890 4.9897 2.9966 115.1318 -146.8640 -10.1430 -20.8563 -62.1325 16.3971 23.5735 -34.2760 8.4252 4.8876 -3461.1647 -3767.6323 -1274.4593 -114.3206 62.0078 -198.4405 28.4078 -47.9621 4.0651 -1139.2633 -817.8693 -827.3430 7.8044 0.5257 -28.9182 0 -1223.3608963 2.781E-9 3.615E-5 -9.6846338,8.5750593,1.1095745,-1.9248901,3.709716,2.2279109 C01 [X(C17H25Br1O2S1)] 1.4465149 -1.6599173 0.2119225 @ 0.000059326 0.000002822 0.000064457 -0.000095711 -0.000130481 0.000006412 0.000054451 -0.000010711 -0.000086335 0.000046739 -0.000024062 0.000024509 0.000028969 0.000200102 -0.000002761 0.000014810 0.000021491 -0.000026810 -0.000008320 0.000061612 0.000078156 -0.000045253 -0.000106038 -0.000101638 -0.000024115 -0.000036239 0.000032915 -0.000042644 -0.000044301 0.000005894 0.000033870 -0.000007908 0.000033982 -0.000061283 -0.000078127 0.000007211 0.000018348 -0.000025964 0.000035133 -0.000011317 0.000013229 0.000052068 0.000012856 -0.000037096 -0.000018492 -0.000003386 0.000057151 0.000010418 0.000037004 0.000022750 0.000041844 0.000017602 0.000014374 0.000001048 -0.000023274 0.000036792 -0.000005820 -0.000008687 0.000003277 0.000004848 0.000004438 0.000019500 0.000011579 -0.000004573 -0.000011439 0.000000273 -0.000019396 -0.000000820 -0.000014755 -0.000021320 0.000002632 0.000001705 0.000008080 -0.000001924 -0.000003647 -0.000007941 0.000015655 -0.000012049 0.000009994 0.000007130 -0.000005167 0.000006439 -0.000007649 -0.000004570 0.000030071 0.000028668 -0.000009908 0.000027596 0.000008084 -0.000010053 0.000020276 0.000005969 -0.000004782 0.000017930 0.000003436 -0.000000664 0.000008785 0.000007673 -0.000001098 -0.000026301 0.000005921 -0.000016908 -0.000018300 0.000009948 0.000007160 0.000009203 0.000017706 -0.000001085 -0.000022126 -0.000015257 -0.000012058 -0.000006359 -0.000026169 -0.000015762 0.000003354 -0.000006522 -0.000009876 -0.000000969 -0.000011299 0.000003037 -0.000001842 -0.000003834 0.000000207 0.000002913 -0.000033578 0.000000187 -0.000009160 -0.000028899 -0.000029313 -0.000003230 0.000066369 -0.000051234 0.000002295 0.000014660 0.000009718 -0.000009843 0.000001364 0.000012024 348.14969999999977 AuxInfo=1/0/N:15,16,13,14,11,12,17,20,21,18,19,7,9,10,6,5,8,1,3,4,2/E:(1,2)(3,4)(5,6)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.3/rA:46BrS3O1O1CCC3CC3C3CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s1s7;s6;s8s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s18;s19s20;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264098 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.14969999999977 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,17,20,21,18,19,7,9,10,6,5,8,1,3,4,2/E:(1,2)(3,4)(5,6)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.3/rA:46BrS3O1O1CCC3CC3C3CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s1s7;s6;s8s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s18;s19s20;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4521.inp" -scrdir="/scratch/" chk=000264098-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 000264098 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 79 32 16 16 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 78.9183361 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 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 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 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| 0.000584 0.000131 0.046579 0.012540 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.255643e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.7405913986 269 611 269 83 83 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 46 46 46 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 0 0 0 348.14969999999977 AuxInfo=1/0/N:15,16,13,14,11,12,17,20,21,18,19,7,9,10,6,5,8,1,3,4,2/E:(1,2)(3,4)(5,6)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.3/rA:46BrS3O1O1CCC3CC3C3CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s1s7;s6;s8s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s18;s19s20;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949236 0.000000 5.931328 1.644608 0.000000 5.470235 1.648121 2.794864 0.000000 5.957736 2.085217 2.968370 3.023766 0.000000 5.588872 3.036480 4.325511 3.600995 1.578856 0.000000 2.931751 2.160783 3.007598 3.074074 3.643737 3.977762 0.000000 2.249037 2.938565 4.213539 3.568205 3.751404 3.440380 1.531687 0.000000 4.546671 3.546664 4.791527 4.413512 2.607543 1.586634 3.587822 2.713579 0.000000 3.129988 3.456449 4.657767 4.394950 3.373127 2.759789 2.623503 1.564168 1.463276 0.000000 6.288915 2.844556 3.048832 4.216705 1.532325 2.635204 4.003498 4.306365 3.016964 3.649030 0.000000 7.266617 2.762822 3.288799 3.111746 1.541006 2.637349 4.771981 5.036247 4.016649 4.854009 2.540176 0.000000 7.023544 4.389137 5.443115 4.892729 2.474952 1.576759 5.508115 4.956647 2.604894 4.030765 3.146012 2.975379 0.000000 5.732806 3.415677 4.931213 3.220183 2.632382 1.573456 4.353673 3.666899 2.658585 3.488868 4.022978 3.120114 2.466292 0.000000 3.474200 2.904020 3.040553 4.234102 4.081445 4.655538 1.523235 2.614712 4.059624 3.086169 3.847214 5.288221 6.020837 5.427043 0.000000 3.348134 2.804358 3.392029 3.061474 4.717319 5.141606 1.530848 2.618255 4.970973 4.021687 5.244344 5.534557 6.696278 5.164675 2.549660 0.000000 2.886556 3.406078 4.917203 3.297421 4.210944 3.628492 2.590223 1.535116 3.314447 2.624687 5.184498 5.211611 5.103693 3.168780 3.983773 3.024698 0.000000 5.426492 4.858339 5.934416 5.795235 3.581626 2.536676 4.853198 3.942285 1.428174 2.448223 3.597338 4.894538 2.745805 3.676114 5.055165 6.298989 4.581221 0.000000 3.075058 4.657515 5.613682 5.731885 4.553079 3.983548 3.449845 2.531356 2.464620 1.426236 4.445332 6.083608 5.013026 4.832614 3.417047 4.823098 3.714712 2.738139 0.000000 5.386974 5.812493 6.763223 6.877513 4.772286 3.881791 5.371485 4.428352 2.517339 2.881646 4.500965 6.167830 4.114876 4.978651 5.315355 6.847534 5.266433 1.406302 2.409668 0.000000 4.349201 5.711137 6.593507 6.844317 5.160198 4.457139 4.773067 3.869568 2.898704 2.508005 4.839931 6.669805 5.088226 5.470499 4.572381 6.196804 4.922297 2.412148 1.405113 1.402287 0.000000 6.662837 2.819382 2.406320 4.247657 2.171838 3.567237 4.106325 4.770273 3.988472 4.380755 1.104149 2.757689 4.140730 4.791226 3.759871 5.160188 5.697651 4.654382 5.136628 5.463010 5.642322 0.000000 5.607370 3.148454 3.451273 4.650889 2.209092 2.844631 3.661631 3.839955 2.599949 2.982864 1.101579 3.518187 3.510818 4.312190 3.285419 5.065615 4.949650 3.056612 3.520622 3.699689 3.867007 1.796468 0.000000 7.219092 3.857007 4.013987 5.082988 2.164049 2.986134 5.078819 5.240417 3.474269 4.379670 1.106483 2.786036 2.906521 4.424486 4.894666 6.337781 6.045816 3.681779 5.072142 4.593578 5.193685 1.786258 1.784579 0.000000 7.567178 2.715416 2.688835 3.127052 2.181778 3.567698 4.834079 5.415769 4.783577 5.411547 2.782128 1.104870 4.025087 4.054275 5.205874 5.425184 5.697330 5.717153 6.593106 6.900426 7.266311 2.540507 3.797809 3.142872 0.000000 8.107991 3.791630 4.176200 4.204716 2.176888 3.019924 5.712450 5.876244 4.405160 5.453822 2.771389 1.104864 2.759833 3.652334 6.097520 6.581542 6.092128 4.996701 6.586318 6.274776 6.965875 3.077272 3.799207 2.558918 1.777569 0.000000 7.367762 3.023926 3.824276 2.768155 2.210644 2.829573 5.007106 5.145096 4.334115 5.148040 3.512581 1.100965 3.221410 2.708446 5.794339 5.578569 4.991012 5.310928 6.487156 6.650243 7.154383 3.779587 4.387599 3.799260 1.786329 1.798769 0.000000 7.212589 5.218628 6.411037 5.579187 3.462889 2.211738 6.101248 5.299284 2.873243 4.298040 4.153848 3.983812 1.104316 2.669794 6.703212 7.284890 5.279628 2.722004 5.176457 4.012858 5.107754 5.188765 4.351725 3.910557 5.062771 3.772523 4.044226 0.000000 7.408549 4.779581 5.582645 5.561226 2.745925 2.264929 5.848804 5.411467 2.900112 4.301482 2.840007 3.319076 1.103032 3.482752 6.088791 7.148500 5.821786 2.669968 5.062407 3.869727 4.930003 3.847083 3.148254 2.281620 4.231679 2.890480 3.856073 1.797453 0.000000 7.775569 4.561499 5.523814 4.821835 2.677099 2.196001 6.016777 5.617271 3.551450 4.903061 3.529482 2.552651 1.100800 2.634586 6.608967 7.052955 5.606030 3.842694 5.994927 5.213855 6.160643 4.352293 4.159906 3.224046 3.623942 2.141779 2.628764 1.767720 1.781799 0.000000 5.553708 2.845796 4.384631 2.241421 2.725337 2.245011 3.916356 3.489735 3.278777 3.763914 4.214466 3.019428 3.359804 1.100541 5.140999 4.453047 2.829594 4.502893 5.180910 5.743745 6.035896 4.770350 4.575419 4.797517 3.740910 3.808537 2.433605 3.727755 4.305760 3.360479 0.000000 5.345156 4.120656 5.717052 3.905178 3.526133 2.211227 4.565822 3.544857 2.687789 3.344449 4.781431 4.201114 3.037917 1.101209 5.705808 5.368991 2.827421 3.584320 4.573610 4.743943 5.181421 5.617479 4.858671 5.195369 5.121094 4.701485 3.801237 2.875107 4.030255 3.414666 1.799034 0.000000 6.825126 4.197415 5.585534 3.835760 3.140958 2.209054 5.393192 4.770134 3.503021 4.516357 4.529168 3.168580 2.398822 1.103895 6.429488 6.142545 4.203129 4.272354 5.813819 5.634546 6.310600 5.288196 4.984560 4.716103 4.180389 3.459076 2.572315 2.479595 3.488835 2.172226 1.766889 1.775427 0.000000 3.766165 3.242266 3.452531 4.730761 3.824326 4.288087 2.203054 2.783653 3.493647 2.646693 3.312980 5.181196 5.497902 5.314102 1.101267 3.521879 4.274407 4.263422 2.755014 4.406527 3.707310 3.403460 2.516405 4.253348 5.226125 5.837246 5.809815 6.156162 5.417177 6.198265 5.249115 5.574884 6.286317 0.000000 3.129365 3.905684 3.990474 5.074690 5.163054 5.616118 2.148186 3.061964 4.845983 3.660913 4.908355 6.381881 7.000794 6.309189 1.106093 2.763783 4.405576 5.757049 3.668883 5.804660 4.836478 4.810936 4.252670 5.926837 6.286188 7.201084 6.846534 7.609077 7.067903 7.640445 6.007502 6.459536 7.352789 1.788693 0.000000 4.494932 2.817762 2.351803 4.191593 4.134239 5.044655 2.159492 3.508526 4.729981 3.985211 3.778869 5.111596 6.334290 5.842350 1.105249 2.799531 4.730894 5.736442 4.419156 6.102672 5.481458 3.377110 3.439861 4.825101 4.804584 5.921861 5.690491 7.144702 6.347074 6.786439 5.457508 6.292730 6.759024 1.796725 1.792036 0.000000 2.826024 3.855219 4.401996 4.094766 5.668620 5.939969 2.162605 2.930224 5.540317 4.383594 6.116397 6.584605 7.510414 5.940427 2.924371 1.104331 3.332678 6.791388 4.935551 7.161109 6.332846 6.070600 5.790788 7.207916 6.511802 7.614501 6.622847 8.012802 7.952952 7.953195 5.288717 5.978026 6.961387 3.895821 2.710219 3.346953 0.000000 3.824915 2.854406 3.708381 2.491859 4.740583 5.052410 2.201293 2.888442 5.118279 4.348380 5.559296 5.361692 6.592049 4.751925 3.497925 1.101884 2.716502 6.516004 5.348008 7.219474 6.709429 5.544311 5.533858 6.608989 5.314822 6.445220 5.190300 7.126229 7.191858 6.833286 3.897986 4.947802 5.654784 4.368886 3.826508 3.716467 1.796708 0.000000 4.292083 2.913491 2.937343 3.268646 4.948186 5.670315 2.167505 3.542117 5.634903 4.787353 5.319813 5.597531 7.162565 5.807631 2.677968 1.103923 4.052958 6.942436 5.553146 7.509195 6.877759 5.004613 5.241835 6.417547 5.270042 6.642544 5.728550 7.870474 7.531047 7.433057 5.044353 6.169674 6.715728 3.734446 2.908119 2.481179 1.792003 1.783408 0.000000 2.748143 3.967311 5.337679 3.639866 5.122066 4.684998 2.890483 2.183794 4.384316 3.535254 6.076537 6.023293 6.172937 4.120662 4.309408 2.781649 1.099375 5.635934 4.444191 6.221727 5.724813 6.466976 5.839308 7.000117 6.388462 6.973351 5.738459 6.353021 6.900344 6.617185 3.606114 3.773914 5.095854 4.809721 4.526530 5.019813 2.831686 2.345097 3.852956 0.000000 3.167821 4.290353 5.852763 4.182972 4.683408 3.740728 3.528948 2.178461 3.264483 2.733930 5.659633 5.717872 5.036368 3.175501 4.787665 4.091629 1.100814 4.314064 3.671374 4.934466 4.689534 6.327875 5.363992 6.395490 6.357774 6.477401 5.458270 4.979836 5.795218 5.621445 3.146950 2.475717 4.134342 4.893766 5.167495 5.625074 4.285557 3.795151 5.135546 1.783805 0.000000 3.906496 2.875636 4.468364 2.408575 3.645323 3.181197 2.822209 2.180731 3.374941 3.092764 4.847204 4.398466 4.629960 2.453322 4.277533 3.155407 1.099797 4.729167 4.392603 5.654738 5.526563 5.322006 4.850251 5.674132 4.892216 5.314784 4.036534 4.899050 5.444066 4.942860 1.849868 2.389380 3.414356 4.593366 4.892615 4.819809 3.751441 2.599824 4.025550 1.762095 1.802634 0.000000 6.461279 5.376301 6.419991 6.211149 3.758433 2.663819 5.712995 4.856711 2.174200 3.443184 3.812767 4.828790 2.215615 3.761935 5.950114 7.126288 5.327894 1.087943 3.825169 2.119430 3.372881 4.911577 3.515292 3.602200 5.742851 4.706504 5.228288 2.011732 2.010357 3.285940 4.722361 3.763871 4.082207 5.159787 6.728289 6.526319 7.702845 7.255624 7.726615 6.414344 5.015584 5.310106 0.000000 2.391478 5.029461 5.868829 6.079510 5.310265 4.888306 3.402412 2.652170 3.449823 2.162662 5.175227 6.824958 6.032161 5.617917 3.233381 4.591934 3.900305 3.827967 1.089974 3.384513 2.137765 5.710399 4.228613 5.904787 7.223020 7.421082 7.210593 6.223526 6.101903 6.975499 5.812342 5.327789 6.654995 2.765105 3.148930 4.306568 4.476120 5.240147 5.321750 4.388530 3.958836 4.730880 4.914732 0.000000 6.382986 6.816800 7.709516 7.883902 5.604899 4.698163 6.455280 5.519953 3.491429 3.975529 5.232307 6.912758 4.615088 5.795467 6.326263 7.938530 6.309835 2.171627 3.418419 1.095238 2.185634 6.202188 4.476715 5.127453 7.675755 6.874326 7.421576 4.382546 4.223884 5.694495 6.646373 5.545813 6.322327 5.365884 6.791609 7.076490 8.243733 8.311061 8.582522 7.268357 5.901739 6.678377 2.426874 4.306741 0.000000 4.731992 6.649834 7.422724 7.826268 6.189829 5.547510 5.526395 4.693229 3.992360 3.483079 5.741612 7.705526 6.129575 6.555249 5.148511 6.891393 5.787051 3.421399 2.169055 2.187455 1.094698 6.470266 4.710464 6.065994 8.255847 7.984850 8.224905 6.116191 5.894951 7.209911 7.102856 6.224460 7.396467 4.280639 5.218934 6.064674 6.896445 7.489818 7.549012 6.488148 5.536197 6.483096 4.291964 2.451420 2.554570 0.000000 C17H25BrO2S 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 0 348.14969999999977 AuxInfo=1/0/N:15,16,13,14,11,12,17,20,21,18,19,7,9,10,6,5,8,1,3,4,2/E:(1,2)(3,4)(5,6)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.3/rA:46BrS3O1O1CCC3CC3C3CCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;;s1s7;s6;s8s9;s5;s5;s6;s6;s7;s7;s8;s9;s10;s18;s19s20;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239625 0.2217802 0.1657558 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= 16110 NPrTT= 78710 LenC2= 15124 LenP2D= 48061. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.74D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 261 261 261 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1222.61210404455 -1222.61903346816 -0.006929423608 -1220.12509624156 2.493937226600 -1222.97707503898 -2.851978797416 -1223.21627161573 -0.239196576747 -1223.33782346121 -0.121551845488 -1223.35471209518 -0.016888633968 -1223.35880401711 -0.004091921929 -1223.36051226039 -0.001708243284 -1223.36086020156 -0.000347941162 -1223.36089315521 -0.000032953653 -1223.36090708723 -0.000013932023 -1223.36091864881 -0.000011561573 -1223.36092514439 -0.000006495582 -1223.36092575952 -0.000000615130 -1223.36092579726 -0.000000037743 -1223.36092580475 -0.000000007489 -1223.36092580767 -0.000000002919 -1223.36092580779 -0.000000000118 -1223.36092580780 -0.000000000014 -1223.36092581 20 1.209019760901e+03 -6.978068481337e+03 2.485947203230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488536. IVT= 239401 IEndB= 239401 NGot= 939524096 MDV= 279876926 LenX= 279876926 LenY= 279804124 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523363 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669262741. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 139 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.13D+03 2.48D+01. AX will form 139 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.74D+02 3.99D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.11D+00 1.99D-01. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.07D-04 1.18D-03. 73 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.85D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.78D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.38D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.584 -1.382 244.978 -8.678 -9.032 182.174 720.965 34.184 492.099 -27.276 -25.846 393.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7462S Tue Mar 6 02:17:33 2018 -88.24798 -18.75232 -18.75151 -10.00083 -9.98052 -9.97947 -9.96029 -9.94764 -9.94657 -9.92014 -9.91804 -9.91627 -9.91461 -9.91035 -9.90545 -9.90480 -9.89916 -9.89890 -9.89638 -9.89315 -7.84157 -5.86224 -5.85902 -5.85776 -0.94274 -0.85722 -0.80996 -0.78578 -0.77284 -0.71895 -0.71831 -0.69632 -0.68062 -0.67431 -0.64283 -0.63686 -0.63610 -0.61541 -0.59524 -0.57783 -0.55304 -0.54679 -0.50022 -0.49218 -0.45951 -0.45538 -0.44146 -0.43000 -0.42663 -0.42255 -0.41784 -0.40818 -0.40450 -0.39824 -0.38052 -0.37804 -0.37510 -0.36723 -0.36632 -0.36042 -0.35591 -0.35370 -0.35038 -0.34561 -0.34091 -0.33833 -0.33224 -0.33048 -0.32492 -0.32105 -0.31585 -0.31094 -0.30403 -0.30034 -0.29364 -0.24753 -0.23894 -0.23670 -0.23217 -0.23136 -0.22832 -0.22189 -0.21463 -0.12533 -0.07994 -0.06126 -0.05198 -0.02982 -0.01748 0.00675 0.03698 0.04409 0.04610 0.06479 0.06559 0.07748 0.08129 0.08773 0.09023 0.09375 0.10574 0.10899 0.11200 0.11639 0.11665 0.12352 0.12711 0.13401 0.13638 0.14169 0.14540 0.14825 0.15003 0.15674 0.16378 0.16807 0.17155 0.17302 0.17789 0.18355 0.18461 0.19079 0.19953 0.20554 0.20858 0.21460 0.21471 0.22698 0.22714 0.23390 0.23639 0.24023 0.25877 0.26546 0.28264 0.28687 0.29313 0.29723 0.30018 0.30834 0.31489 0.32285 0.32409 0.32529 0.33109 0.34040 0.34971 0.35220 0.35733 0.36672 0.36810 0.37234 0.37692 0.38395 0.38876 0.39791 0.40053 0.40659 0.41664 0.41837 0.42923 0.43632 0.44344 0.44831 0.45801 0.46595 0.46936 0.47726 0.47935 0.49131 0.49683 0.50526 0.51054 0.52724 0.53731 0.55127 0.56195 0.56676 0.57308 0.59160 0.60282 0.61414 0.62244 0.62548 0.63060 0.64302 0.65893 0.68623 0.69333 0.71974 0.74982 0.77360 0.77811 0.79404 0.80743 0.82183 0.82722 0.84723 0.88274 0.89491 0.91720 0.91836 0.93232 0.93285 0.93726 0.96067 0.98733 1.00013 1.00607 1.01273 1.02575 1.03607 1.04663 1.05430 1.08926 1.08972 1.10708 1.11606 1.12078 1.13419 1.13769 1.14818 1.15885 1.16500 1.18558 1.19221 1.20880 1.21021 1.21889 1.23169 1.23941 1.24888 1.27987 1.28519 1.30406 1.31572 1.34035 1.35855 1.39030 1.44122 1.45289 1.48690 1.51798 1.57213 5.18077 5.20984 5.32001 7.32521 7.66989 22.33043 22.49552 22.52578 22.56993 22.58686 22.60604 22.61631 22.62500 22.63781 22.63848 22.64350 22.64891 22.66103 22.68773 22.69843 22.72138 22.78583 41.43073 41.46379 191.65105 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 Br S O O 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 -0.106265 0.818755 -0.567603 -0.570716 -0.033152 0.233104 0.063526 -0.274802 0.265162 0.394342 -0.721848 -0.728693 -0.853161 -0.806623 -0.721265 -0.701686 -0.719616 -0.349790 -0.330881 -0.298406 -0.293063 0.281487 0.247010 0.221013 0.268982 0.226067 0.277586 0.242387 0.232552 0.259378 0.267908 0.238963 0.235218 0.243572 0.246355 0.284065 0.250110 0.280644 0.252538 0.264998 0.240623 0.265591 0.259433 0.242470 0.234324 0.239406 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 Br S O O C C C C C C C C C C C C C C C C C -0.106265 0.818755 -0.567603 -0.570716 -0.033152 0.233104 0.063526 -0.274802 0.265162 0.394342 0.027662 0.043941 -0.118843 -0.064535 0.052728 0.081606 0.051595 -0.090357 -0.088411 -0.064082 -0.053657 0.00000 -8.60614496e-01 2.03486129e+00 -1.07155367e-01 3.11583926e+02 -1.38158748e+00 2.44978112e+02 -8.67849393e+00 -9.03166791e+00 1.82173697e+02 -3.4682 -0.0008 0.0005 0.0012 5.4352 10.9114 41.6616 48.3617 69.6666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4371 48.2882 69.6066 99.0572 118.0799 127.1007 146.4432 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