Gaussian 09 GINC-KIMIK2077 CBGUSER 000210284 EM64L-G09RevD.01 11-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 294.2846999999998 0 1 AuxInfo=1/0/N:15,14,16,13,10,11,17,12,8,9,18,19,20,7,6,3,4,5,1,2/E:(5,6)(9,10)(17,18)/CRV:17.1,18.1/rA:49SSOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s12;s13;s14;s15;s16;s6s17;s6;s1s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18442.inp" -scrdir="/scratch/" chk=000210284.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210284 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 32 32 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 (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 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 2 20 3 4 5 49 18 19 44 8 9 12 21 10 22 23 11 24 25 11 26 27 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 42 43 20 45 46 47 48 2.0564 1.8218 1.6791 1.4243 1.422 0.9717 1.4967 1.4966 1.0271 1.5459 1.5466 1.5357 1.1154 1.5397 1.1036 1.1006 1.5389 1.1004 1.1036 1.5423 1.1022 1.1029 1.1032 1.1019 1.5343 1.1076 1.1069 1.5348 1.1072 1.1071 1.5346 1.107 1.1071 1.5348 1.1071 1.1074 1.5336 1.1076 1.1072 1.5371 1.1068 1.1095 1.1115 1.1132 1.5273 1.1144 1.1163 1.113 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 18 18 19 8 8 8 9 9 12 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 7 7 7 13 13 30 12 12 12 14 14 32 13 13 13 15 15 34 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 18 18 40 6 6 6 17 17 42 6 6 6 20 20 45 1 1 1 19 19 47 1 2 2 2 2 2 2 3 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 19 19 19 20 20 20 20 20 20 20 3 4 5 4 5 5 49 19 44 44 9 12 21 12 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 20 45 46 45 46 46 19 47 48 47 48 48 102.6152 97.5438 109.8703 109.8554 105.4966 106.6613 123.9636 117.2251 111.7985 109.715 109.4263 105.0064 113.3984 108.7074 111.9811 108.6129 108.9625 106.3796 110.74 111.3085 110.4287 111.6561 106.3938 106.0408 111.4428 110.8667 111.8008 110.2979 106.4625 107.2945 110.8519 110.8088 111.0797 110.562 106.2908 107.1042 110.684 111.0417 110.5023 111.233 106.3259 112.0784 109.2593 110.0841 109.6532 109.9379 105.6215 111.4359 109.871 109.8337 109.8916 109.8884 105.7645 111.3962 109.8436 109.8532 109.9185 109.8911 105.7857 111.4158 109.8638 109.8563 109.9305 109.8624 105.7572 111.2821 109.7566 109.8127 109.9199 110.0533 105.8739 111.0114 110.0339 110.1621 110.3731 109.4576 105.6674 109.1603 113.0742 107.683 110.189 109.8546 106.7992 107.0148 108.9223 113.2563 110.2734 111.1119 106.2641 109.6592 106.8428 110.9673 110.8721 112.3365 105.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 20 20 20 2 2 2 1 4 5 19 19 19 44 44 44 18 18 18 44 44 44 9 9 9 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 9 9 9 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 6 6 6 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 2 2 20 20 20 3 3 3 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 3 4 5 19 47 48 49 49 49 17 42 43 17 42 43 20 45 46 20 45 46 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 13 30 31 13 30 31 13 30 31 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 6 42 43 6 42 43 6 42 43 1 47 48 1 47 48 1 47 48 72.3308 -178.1309 -38.4823 -81.5707 158.2011 43.1159 133.7252 20.6143 -112.8678 174.5117 51.477 -66.2687 52.9222 -70.1125 172.1419 166.5395 47.3324 -70.6744 -71.7047 169.0883 51.0815 -26.8504 93.1707 -148.6885 -149.4139 -29.3928 88.748 89.2311 -150.7478 -32.607 28.4656 150.3418 -91.263 151.9409 -86.1829 32.2123 -87.6809 34.1953 152.5904 -69.1596 169.0928 53.5323 172.2267 50.4791 -65.0815 52.0522 -69.6954 174.7441 15.09 136.5361 -105.697 -105.1325 16.3136 134.0804 136.7069 -101.8471 15.9198 -19.3202 101.2026 -140.9462 -140.9672 -20.4444 97.4068 100.7797 -138.6976 -20.8463 2.6295 -118.0088 124.1351 -118.6734 120.6883 2.8322 123.5724 2.9342 -114.922 -178.6039 -56.5599 59.382 -57.0821 64.9618 -179.0962 58.6215 -179.3346 -63.3926 -179.8824 -57.85 58.1132 58.0856 -179.882 -63.9188 -57.9 64.1325 -179.9043 -179.9959 57.9294 -58.0127 58.0149 -64.0598 179.9981 -58.0135 179.9118 63.9697 179.9338 58.0354 -57.9609 -58.03 -179.9284 64.0753 57.9541 -63.9443 -179.9406 179.89 57.4102 -58.6999 -58.3064 179.2138 63.1037 57.9241 -64.5557 179.3342 176.1757 -59.0858 58.313 -61.5414 63.1971 -179.4041 54.3534 179.0919 -63.5094 -176.9404 -59.1971 59.1702 -58.6095 59.1338 177.5011 58.9496 176.6929 -64.9398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 294 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 49 49 49 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= 17391 NPrTT= 83941 LenC2= 11542 LenP2D= 34905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.16D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00138 0.00275 0.00290 0.00299 0.00306 0.00310 0.00319 0.00345 0.00353 0.00383 0.00410 0.00491 0.00584 0.00725 0.01161 0.01910 0.02035 0.03356 0.03414 0.03434 0.03446 0.03488 0.03689 0.03803 0.03873 0.04007 0.04129 0.04181 0.04584 0.04722 0.04756 0.04774 0.04778 0.04790 0.04807 0.04868 0.04894 0.05100 0.05349 0.05453 0.05496 0.05557 0.05578 0.05616 0.06228 0.06314 0.07040 0.07080 0.07176 0.07210 0.08280 0.08381 0.08393 0.08399 0.08439 0.08571 0.08771 0.08844 0.09144 0.09428 0.11213 0.11319 0.11928 0.12189 0.12248 0.12259 0.12273 0.12303 0.12391 0.12516 0.12759 0.13001 0.13378 0.13445 0.13994 0.15777 0.16651 0.17198 0.19292 0.19662 0.20460 0.21350 0.21899 0.21909 0.21919 0.21942 0.21984 0.22109 0.22321 0.22689 0.23339 0.25025 0.25309 0.26327 0.26523 0.27382 0.28278 0.28541 0.28789 0.28921 0.28981 0.28994 0.29021 0.29087 0.29678 0.29936 0.31182 0.32030 0.32047 0.32223 0.32306 0.32474 0.32631 0.32684 0.32752 0.32860 0.32872 0.32888 0.32902 0.32905 0.32908 0.32915 0.32918 0.32936 0.32948 0.32961 0.33095 0.33297 0.33319 0.33359 0.33448 0.33479 0.33608 0.33636 0.33749 0.35684 0.43396 0.52702 0.57713 1.08208 RFO step: Lambda=-2.27717616D-08. 1 2 3 0.00102232 0.00000101 0.00000000 0.00000078 0.00000004 0.00000004 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 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 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-1.05499 0.98026 -1.14783 3.11842 0.42982 2.56228 -1.65126 -1.61016 0.52231 2.59196 2.58245 -1.56827 0.50138 -0.41419 1.66794 -2.54364 -2.56247 -0.48034 1.59127 1.62861 -2.57245 -0.50084 -0.00985 -2.09334 2.11556 -2.13727 2.06243 -0.01186 2.07177 -0.01172 -2.08601 -3.09622 -0.97112 1.05524 -0.96479 1.16031 -3.09651 1.05408 -3.10401 -1.07764 3.11816 -1.03093 0.98954 0.99365 3.12774 -1.13498 -1.02986 1.10424 3.12470 -3.13982 1.01077 -1.01212 1.01037 -1.12222 3.13807 -1.01130 3.13929 1.11639 3.10573 0.98019 -1.04174 -1.04520 3.11244 1.09052 0.97866 -1.14688 3.11438 -3.14036 1.01718 -1.02142 -1.01614 3.14141 1.10280 1.01063 -1.11501 3.12957 3.11767 -0.99588 1.03452 -1.04198 1.12765 -3.12513 0.98674 -3.12681 -1.09641 -3.04394 -0.93757 1.16427 -0.98427 1.12210 -3.05924 1.05393 -3.12288 -1.02104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006075 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.180388e-08 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 1 1 2 2 2 3 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 2 20 3 4 5 49 18 19 44 8 9 12 21 10 22 23 11 24 25 11 26 27 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 42 43 20 45 46 47 48 2.4867 1.8682 1.8648 1.6176 1.6259 1.0037 1.4742 1.4668 1.0278 1.5528 1.5523 1.5437 1.1124 1.557 1.1095 1.1048 1.5566 1.1055 1.1091 1.5701 1.1049 1.1059 1.1058 1.1049 1.5462 1.1105 1.1112 1.5452 1.1106 1.109 1.5453 1.1103 1.1103 1.5453 1.11 1.11 1.5451 1.1101 1.11 1.541 1.1108 1.1074 1.1181 1.1085 1.541 1.1068 1.1147 1.1058 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 18 18 19 8 8 8 9 9 12 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 7 7 7 13 13 30 12 12 12 14 14 32 13 13 13 15 15 34 14 14 14 16 16 36 15 15 15 17 17 38 16 16 16 18 18 40 6 6 6 17 17 42 6 6 6 20 20 45 1 1 1 19 19 47 1 2 2 2 2 2 2 3 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 19 19 19 20 20 20 20 20 20 20 3 4 5 4 5 5 49 19 44 44 9 12 21 12 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 20 45 46 45 46 46 19 47 48 47 48 48 94.4371 96.7384 116.7733 106.8899 107.3999 107.7978 118.6978 107.0434 118.0913 113.9052 114.0864 102.171 115.101 108.3486 113.8233 108.4158 108.6235 104.858 108.6913 113.1875 110.3688 112.3639 107.3429 105.0565 112.7004 108.7505 112.7251 110.3189 107.2593 105.8175 111.6193 110.313 112.0747 110.2577 106.809 105.7102 110.4065 111.6438 110.2957 111.9987 106.8398 114.21 109.1074 108.8177 108.7564 109.3705 106.2811 113.0452 109.1533 109.608 109.2138 109.2539 106.3452 113.3778 109.2635 109.1741 109.3779 109.1852 106.2124 113.1457 109.3505 109.1916 109.3846 109.2561 106.2813 113.0994 109.1019 109.2463 109.2354 109.6076 106.3239 112.551 109.237 109.9605 109.4494 108.7511 106.7209 111.5746 111.9156 107.8138 109.2986 109.6251 106.4566 108.7836 108.0296 114.2577 109.7711 109.0564 106.8748 111.8286 107.5216 106.8012 111.88 110.5952 107.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 20 20 20 2 2 2 1 4 5 19 19 19 44 44 44 18 18 18 44 44 44 9 9 9 12 12 12 21 21 21 8 8 8 12 12 12 21 21 21 8 8 8 9 9 9 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 6 6 6 45 45 45 46 46 1 1 1 1 1 1 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 2 2 20 20 20 3 3 3 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 4 5 19 47 48 49 49 49 17 42 43 17 42 43 20 45 46 20 45 46 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 13 30 31 13 30 31 13 30 31 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 6 42 43 6 42 43 6 42 43 1 47 48 1 47 48 1 47 102.7748 -143.8413 -8.1741 -101.5379 135.2706 19.578 160.2144 39.3924 -89.5922 -175.1629 62.0067 -54.7375 46.8835 -75.9469 167.3089 162.5834 43.4762 -75.3078 -59.5358 -178.6429 62.573 -38.9706 79.0575 -161.7822 -162.8421 -44.814 74.3462 75.361 -166.6109 -47.4506 38.7657 161.87 -79.3375 163.4894 -73.4063 45.3862 -75.5165 47.5878 166.3803 -65.4822 172.5886 57.0257 177.044 55.1148 -60.4481 56.1659 -65.7633 178.6738 24.5052 146.6756 -94.7437 -92.3777 29.7928 148.3735 147.8477 -89.9818 28.5989 -23.8539 95.4273 -145.8765 -146.9423 -27.6611 91.035 93.1835 -147.5353 -28.8391 -0.4146 -119.769 121.3798 -122.2931 118.3525 -0.4987 118.8707 -0.4837 -119.3349 -177.3998 -55.6409 60.4621 -55.2781 66.4808 -177.4162 60.3944 -177.8467 -61.7437 178.6581 -59.067 56.6962 56.9333 179.2082 -65.0287 -59.0057 63.2692 179.0324 -179.8946 57.9174 -57.9865 57.8941 -64.2939 179.8022 -57.9389 179.8731 63.9693 177.9602 56.1742 -59.6728 -59.8708 178.3431 62.4962 56.0882 -65.6979 178.4552 -179.9195 58.2928 -58.5112 -58.2085 180.0039 63.1999 57.9153 -63.8723 179.3237 178.6367 -57.05 59.2792 -59.6963 64.6171 -179.0538 56.5418 -179.1449 -62.8157 -174.4127 -53.7253 66.6956 -56.401 64.2863 -175.2927 60.3757 -178.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 294.2846999999998 AuxInfo=1/0/N:15,14,16,13,10,11,17,12,8,9,18,19,20,7,6,3,4,5,1,2/E:(5,6)(9,10)(17,18)/CRV:17.1,18.1/rA:49SSOO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s12;s13;s14;s15;s16;s6s17;s6;s1s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056408 0.000000 2.820419 1.679085 0.000000 2.872055 1.424347 2.475090 0.000000 2.870055 1.421980 2.492084 2.512734 0.000000 4.067174 4.868999 4.428396 6.214145 4.774801 0.000000 14.093768 14.701093 13.737952 16.010364 14.438099 10.085627 0.000000 14.492716 14.914157 13.950987 16.240040 14.533526 10.451347 1.545880 0.000000 15.338539 15.969626 14.936271 17.245236 15.777618 11.388198 1.546637 2.453564 0.000000 16.031839 16.444047 15.466213 17.766819 16.052758 11.990062 2.470386 1.539689 2.478524 0.000000 16.519078 17.059114 16.040874 18.357136 16.777054 12.513711 2.464896 2.482184 1.538914 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4.607440 4.260923 1.110507 2.174465 2.777632 4.220271 5.236554 6.638072 7.754160 10.240822 11.384243 2.534345 3.748553 4.030407 2.780408 2.947147 5.452290 5.169771 4.714151 4.997523 0.000000 13.143634 14.116726 13.917609 15.721732 13.291214 9.146218 2.173530 2.833979 2.836513 4.098110 4.098687 1.111176 2.182949 2.827831 4.271647 5.302004 6.714765 7.836355 10.356607 11.570424 3.087106 2.516765 3.391570 3.390575 2.519542 4.655939 4.894018 4.900117 4.649424 1.777589 0.000000 11.693896 12.825630 13.020558 14.362178 11.936296 7.713226 2.808147 3.542648 4.247432 4.838913 5.197975 2.179671 1.110557 2.179559 2.803271 4.246327 5.262285 6.662615 9.067342 9.993508 2.558446 4.021690 3.259167 4.508757 4.727129 5.719648 4.991431 5.510200 6.178745 2.543270 3.097076 0.000000 11.877799 12.703840 12.770720 14.264371 11.701953 7.762758 2.851850 2.895097 4.309363 4.425626 5.120809 2.184370 1.108959 2.178892 2.819482 4.258163 5.297739 6.691681 9.133926 10.146778 3.159505 2.958983 2.508156 4.937666 4.497679 5.033087 4.781890 5.728112 5.951122 3.093453 2.526531 1.776601 0.000000 10.585809 11.534157 11.316536 13.143811 10.762222 6.612044 4.270871 4.800819 5.314432 6.301863 6.564507 2.814980 2.180017 1.110307 2.181584 2.808932 4.260568 5.272650 7.782699 9.041923 4.781002 4.505720 4.816892 5.690618 5.112664 6.857016 6.898731 7.260368 7.216988 3.104238 2.608736 3.095351 2.528463 0.000000 10.396788 11.686944 11.613232 13.269149 11.036978 6.573100 4.230100 5.210183 5.246935 6.590595 6.611304 2.794946 2.178876 1.110332 2.179104 2.806259 4.236377 5.252235 7.721726 8.889246 4.399396 5.256183 5.246536 5.303220 5.295000 7.367561 7.040930 7.077365 7.390120 2.532653 3.144935 2.539347 3.093497 1.775955 0.000000 9.347459 10.112203 10.232279 11.670310 9.120436 5.218888 5.316484 5.481075 6.736557 7.005864 7.685933 4.261164 2.812908 2.181017 1.110021 2.181465 2.823546 4.253312 6.611535 7.600174 5.462640 5.427527 4.961322 7.199765 6.835240 7.569334 7.280368 8.245005 8.513298 4.766708 4.468944 3.123214 2.594209 2.539203 3.095535 0.000000 9.136251 10.290065 10.562274 11.815376 9.447773 5.173652 5.281563 5.841867 6.680174 7.265428 7.723471 4.244900 2.810952 2.178968 1.110037 2.179811 2.791855 4.230853 6.542908 7.422106 5.130530 6.063396 5.379756 6.893938 6.968816 8.033524 7.414840 8.082099 8.657656 4.411821 4.798151 2.573731 3.147980 3.095835 2.531760 1.776292 0.000000 7.858082 9.211525 9.147748 10.786124 8.685678 4.154070 6.661298 7.425949 7.780012 8.899340 9.095498 5.250160 4.237810 2.791071 2.177823 1.110054 2.179396 2.794902 5.198343 6.412764 6.757525 7.388148 7.232335 7.859374 7.785495 9.614229 9.277771 9.564296 9.884993 5.091329 5.453686 4.435918 4.779001 3.107310 2.558925 3.094695 2.543171 0.000000 8.069726 8.975728 8.734774 10.589711 8.287837 4.172755 6.714600 7.166149 7.859940 8.709611 9.090820 5.294000 4.259552 2.820780 2.179639 1.109976 2.184154 2.798398 5.251813 6.580810 7.033403 6.899895 6.939881 8.161915 7.702280 9.250915 9.186667 9.727449 9.788859 5.436261 5.202878 4.788192 4.447762 2.594217 3.151224 2.525421 3.094811 1.776765 0.000000 6.845740 7.520706 7.736002 9.074124 6.553723 2.746699 7.860689 8.077349 9.250876 9.597701 10.264643 6.703405 5.290115 4.259989 2.809002 2.179956 1.110779 2.179121 4.159898 5.080855 7.936679 7.987705 7.515651 9.621047 9.310271 10.144592 9.829817 10.792864 11.092353 7.011655 6.859586 5.444535 5.191766 4.470353 4.782561 2.597875 3.110520 3.095256 2.538137 0.000000 6.583355 7.790920 8.189116 9.292834 7.042629 2.709794 7.827545 8.322052 9.194374 9.783615 10.281107 6.680036 5.285300 4.250951 2.820693 2.186789 1.107420 2.167570 4.081435 4.851069 7.706084 8.425716 7.800774 9.376275 9.389734 10.490348 9.929051 10.658499 11.189197 6.757498 7.061991 5.151011 5.491911 4.795184 4.423132 3.168364 2.577666 2.537150 3.102157 1.779897 0.000000 5.643787 6.496735 6.213461 8.111024 5.981984 2.157268 9.203809 9.626637 10.387399 11.176681 11.611721 7.806209 6.672868 5.262102 4.234401 2.788820 2.182653 1.118141 2.856211 4.304624 9.423534 9.381368 9.288566 10.641583 10.252914 11.711793 11.581486 12.208736 12.335304 7.880037 7.758998 7.014868 6.808063 5.150479 5.434042 4.436477 4.764435 3.110335 2.556952 2.542334 3.092520 0.000000 5.312929 6.796353 6.766697 8.342335 6.498636 2.098021 9.183235 9.837933 10.347908 11.341293 11.634191 7.797259 6.675910 5.266619 4.247234 2.807798 2.179681 1.108489 2.735152 4.015591 9.234916 9.764457 9.522201 10.432679 10.338889 12.017366 11.667344 12.096542 12.432110 7.668489 7.952703 6.792360 7.043585 5.451108 5.136283 4.793516 4.433873 2.577984 3.137961 3.096295 2.517785 1.783600 0.000000 4.484697 5.079820 5.526075 6.612250 4.196778 1.027820 10.298688 10.564983 11.673397 12.077407 12.725018 9.105377 7.711993 6.585638 5.156527 4.147400 2.671007 2.111282 2.106738 2.701252 10.314558 10.482401 9.980255 11.971965 11.730518 12.633379 12.270864 13.216054 13.564916 9.298953 9.264753 7.774561 7.677646 6.772112 6.902768 5.087778 5.265617 4.658081 4.413531 2.496395 2.902019 2.610068 2.983858 0.000000 2.984228 4.697577 4.734280 6.157443 4.815533 2.093142 11.560270 12.151381 12.749790 13.666111 14.017628 10.190024 9.022559 7.639867 6.514878 5.108404 4.091204 2.660801 1.106769 2.180237 11.587039 12.058520 11.767374 12.837711 12.733168 14.315972 13.958097 14.475209 14.820516 10.075979 10.322394 9.100524 9.305852 7.775905 7.543951 6.890149 6.629557 4.985904 5.301853 4.644621 4.268345 3.021810 2.407928 2.988318 0.000000 3.011537 3.681655 3.479387 5.276700 3.550911 2.176601 11.984655 12.373195 13.219178 13.919450 14.417119 10.627751 9.411217 8.056206 6.866137 5.493833 4.377326 2.985364 1.114748 2.176938 12.112677 12.167356 11.934846 13.446292 13.129364 14.456220 14.243729 14.969405 15.177250 10.678398 10.636493 9.615122 9.502120 8.030812 8.179948 6.979495 7.153345 5.691044 5.440659 4.533302 4.820780 2.896047 3.328465 2.555428 1.784344 0.000000 2.440690 4.086874 5.108807 5.291301 3.956417 2.679110 12.392873 12.875648 13.731258 14.339461 14.848904 11.203755 9.848526 8.703976 7.329177 6.261019 4.863624 3.986502 2.206252 1.105808 12.237972 12.935115 12.305468 13.847115 13.888793 15.021428 14.444212 15.198699 15.754972 11.184348 11.514703 9.695460 10.020353 9.067072 8.727424 7.540800 7.133477 6.323716 6.742080 5.144181 4.572496 4.718724 4.068520 2.983754 2.574385 3.113515 0.000000 2.433934 2.825231 3.914432 4.204454 2.252104 2.765249 12.820444 13.119695 14.194424 14.617421 15.257964 11.628106 10.236098 9.093975 7.672442 6.597127 5.133983 4.217812 2.193864 1.110877 12.772497 13.066296 12.505608 14.437816 14.273738 15.190562 14.762178 15.704410 16.119377 11.751057 11.816351 10.216616 10.236838 9.301703 9.300477 7.656908 7.660311 6.904733 6.859931 5.079271 5.131308 4.632759 4.671375 2.591835 3.105353 2.513450 1.793159 0.000000 4.181585 2.362618 1.003707 2.828045 3.217214 6.372235 16.107271 16.324764 17.341783 17.874900 18.487373 14.766211 13.554893 12.235390 11.050532 9.737857 8.613066 7.328345 5.222214 4.988597 16.306847 16.004561 15.838929 17.652502 17.165472 18.289097 18.218652 19.113234 19.190620 14.901024 14.652446 13.829501 13.496719 12.065266 12.451813 10.970258 11.396830 10.022524 9.504856 8.494266 9.059908 7.024953 7.696529 6.326398 5.723902 4.389296 6.019714 4.712776 0.000000 1.1680823 0.0368244 0.0364225 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= 244 244 245 246 246 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 83941 LenC2= 11288 LenP2D= 34006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.15D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 242 242 243 243 244 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1625.06119353904 -1624.80493027289 0.256263266147 -1625.58526470624 -0.780334433352 -1623.10084771263 2.484416993615 -1625.78268518333 -2.681837470703 -1625.87609773001 -0.093412546680 -1625.89527578810 -0.019178058089 -1625.89846288327 -0.003187095170 -1625.89864202006 -0.000179136788 -1625.89870520067 -0.000063180617 -1625.89887659197 -0.000171391299 -1625.89887669513 -0.000000103158 -1625.89887756681 -0.000000871682 -1625.89887801182 -0.000000445002 -1625.89887819929 -0.000000187470 -1625.89887820706 -0.000000007773 -1625.89887820749 -0.000000000428 -1625.89887820763 -0.000000000147 -1625.89887820761 0.000000000028 -1625.89887821 19 1.621678511268e+03 -7.298603098813e+03 2.314310899839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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. -1.37877503e+00 -4.50760407e-01 3.52869267e-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 16 16 8 8 8 7 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 0.005735940 -0.060537779 -0.069361377 -0.084673818 -0.081587527 -0.006731765 -0.054383855 -0.014801866 0.031222513 0.199944086 -0.058125373 0.064690146 -0.049070009 0.210100460 -0.036086438 0.003579304 -0.015499864 0.009914771 -0.000446710 -0.005281342 0.000723926 0.004528836 0.002875718 -0.001003876 -0.000500298 -0.002005501 -0.000770912 -0.004743790 0.010753292 0.002042063 -0.011379959 -0.004296505 -0.000737613 -0.001353549 0.001039624 -0.007168191 0.000234713 -0.004251328 0.004065899 -0.000443288 0.005656212 -0.003600513 0.000384927 -0.005258243 0.003234421 -0.000257245 0.004842770 -0.002290458 0.002948283 -0.006825759 -0.000328177 0.003106625 0.005390893 -0.013623900 -0.013593618 0.003067538 -0.001336389 -0.017858735 0.009664586 -0.007439957 0.000314114 -0.000674719 0.002804825 0.001801352 -0.002558146 0.002394925 0.001678355 0.002813041 -0.000753566 -0.000249640 -0.003041734 -0.001914287 0.002981123 -0.000003562 0.002752612 -0.000552113 0.001631781 0.001570636 -0.000876779 0.001204135 -0.001170019 -0.000930904 0.000178788 -0.001569078 -0.002257044 -0.000871171 0.001103938 0.001257036 -0.001465414 -0.001890439 -0.001209254 0.001656030 0.002073249 -0.000189173 -0.001265265 -0.001757713 0.000541908 0.000741698 0.001513290 0.000113978 0.001066424 0.001817805 -0.000177302 -0.001180458 -0.001702275 0.000109291 0.001104606 0.001762701 -0.000028022 -0.001157433 -0.001419594 -0.000029102 -0.000723910 -0.001554192 -0.000227976 0.000936630 0.001735257 0.000479013 0.001567893 0.002820010 0.001200626 -0.001951763 0.001204102 0.000412408 0.001179647 0.003634227 -0.000234590 0.003323254 0.000584881 -0.000882042 0.005033739 0.000193732 -0.000532129 0.005597494 -0.002304893 0.000560831 -0.000224422 -0.003325077 0.002519035 -0.001429654 0.005756979 0.002696495 -0.003048068 0.002793400 0.009952665 -0.003359448 0.017430389 0.210100460 0.029102717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1626.01079188531 -1626.01086008525 -0.000068199940 -1626.01072250986 0.000137575391 -1626.01085418943 -0.000131679568 -1626.01086226709 -0.000008077662 -1626.01129863421 -0.000436367116 -1626.01129431997 0.000004314236 -1626.01127948621 0.000014833763 -1626.01129895233 -0.000019466125 -1626.01129956590 -0.000000613566 -1626.01129972398 -0.000000158081 -1626.01129973548 -0.000000011500 -1626.01129973668 -0.000000001204 -1626.01129973711 -0.000000000432 -1626.01129973732 -0.000000000210 -1626.01129973731 0.000000000018 -1626.01129974 16 1.619557130706e+03 -7.141792671765e+03 2.237841904218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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 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 -88.310331 -88.121023 -18.809899 -18.801066 -18.800099 -14.012662 -9.945319 -9.943802 -9.937232 -9.903803 -9.899159 -9.893698 -9.891731 -9.890331 -9.887627 -9.886008 -9.884603 -9.884373 -9.882711 -9.882608 -7.900981 -7.719643 -5.921097 -5.920124 -5.916963 -5.744374 -5.739022 -5.727742 -1.005382 -0.923843 -0.909296 -0.848467 -0.753283 -0.746431 -0.731111 -0.706026 -0.675186 -0.652077 -0.632570 -0.629265 -0.610036 -0.583940 -0.559909 -0.547649 -0.525449 -0.517523 -0.495818 -0.490791 -0.478526 -0.462728 -0.451139 -0.434601 -0.428415 -0.424358 -0.423361 -0.413554 -0.410869 -0.405925 -0.386518 -0.373747 -0.369783 -0.366746 -0.359038 -0.356821 -0.351916 -0.340105 -0.336629 -0.326846 -0.325902 -0.310725 -0.303878 -0.299477 -0.291609 -0.291357 -0.287564 -0.286068 -0.285862 -0.284397 -0.277392 -0.273092 -0.268040 -0.267635 -0.266464 -0.263899 -0.257725 -0.256745 -0.226739 -0.195294 -0.183034 -0.104004 -0.044370 -0.018553 0.019967 0.044854 0.056598 0.074760 0.078773 0.083082 0.083657 0.091737 0.100722 0.103546 0.107046 0.112435 0.114132 0.120332 0.128530 0.134712 0.136827 0.138634 0.142697 0.149310 0.152694 0.157724 0.162978 0.166239 0.169235 0.171174 0.176162 0.179129 0.181196 0.187123 0.188170 0.195088 0.201057 0.208358 0.211469 0.214081 0.222903 0.225892 0.235016 0.237217 0.246466 0.252800 0.256851 0.261099 0.271804 0.273805 0.276042 0.282110 0.283398 0.289399 0.297320 0.302921 0.309007 0.310114 0.316124 0.321623 0.336251 0.341527 0.344306 0.353658 0.356949 0.363351 0.379503 0.383083 0.389054 0.389890 0.398954 0.408865 0.411470 0.425630 0.441111 0.443014 0.450674 0.456399 0.462694 0.469951 0.478243 0.481385 0.482689 0.490175 0.502620 0.511696 0.515123 0.528706 0.530803 0.545633 0.547037 0.553922 0.564570 0.586854 0.594316 0.607867 0.616150 0.621725 0.645340 0.661075 0.666651 0.694648 0.699079 0.731723 0.744896 0.753589 0.755600 0.775804 0.788806 0.822584 0.826744 0.834994 0.871044 0.877769 0.904311 0.910063 0.929789 0.941192 0.947154 0.961195 0.973175 0.975566 0.983359 0.993585 0.999161 1.006552 1.013541 1.026561 1.037614 1.048967 1.057525 1.077352 1.086029 1.093106 1.104634 1.122040 1.127768 1.134345 1.148591 1.153313 1.160208 1.167747 1.177954 1.180219 1.184883 1.210956 1.224891 1.252874 1.272515 1.312341 1.315859 1.346927 1.374765 1.442756 1.482030 1.518105 1.542166 1.584608 4.978223 5.021397 5.029118 5.105715 5.126458 5.171343 7.094324 7.335521 22.464557 22.498845 22.526783 22.561012 22.589528 22.603341 22.617083 22.620607 22.645226 22.667302 22.681221 22.689780 22.697496 22.703022 31.476884 41.334144 41.364855 41.424077 191.285156 191.562913 121.098361 121.096424 29.119480 29.118749 29.118595 22.048606 15.956162 15.958794 15.958999 15.957586 15.958200 15.958088 15.958796 15.958038 15.957916 15.957660 15.958945 15.958577 15.957800 15.957744 18.407235 18.395791 17.469544 17.475548 17.478708 17.455428 17.461825 17.477513 2.614864 2.780789 2.890105 1.765322 1.296585 1.606431 1.459313 1.445542 1.578855 2.072384 1.951764 1.506857 2.032163 1.590001 1.486073 1.635020 1.302847 1.202205 1.338097 1.177107 2.277825 1.160748 1.584413 0.938933 1.699768 1.102558 2.122992 1.170569 1.148939 1.048483 1.020889 1.386686 1.388823 1.731875 1.212914 1.078141 1.117219 1.192914 1.376054 1.540057 1.187641 1.192871 1.220871 1.387235 1.256668 2.128211 1.245178 1.182531 1.184090 2.322063 1.075801 2.268917 1.169222 2.253970 1.135975 1.249752 2.437003 1.556217 1.925005 1.731108 2.849674 3.268192 3.220394 2.362508 2.674584 1.564041 1.224088 0.991186 1.027557 1.056595 1.048238 1.054324 1.150311 1.093640 1.092007 1.090633 1.101281 1.399461 1.170969 1.105518 1.312666 1.113015 1.003112 1.122230 1.186262 1.314226 1.164546 1.263161 1.148209 1.142960 1.202608 1.155468 1.334413 1.276873 1.195982 1.229470 1.255429 1.399842 1.442561 1.511354 1.432290 1.443050 1.436229 1.444219 1.501562 1.444773 1.331933 1.169519 1.249627 1.358473 1.515106 1.746503 1.407312 1.243159 1.165895 1.342264 1.511585 1.467849 1.725543 1.504583 1.552679 1.741716 1.609338 1.726605 1.842189 1.759227 1.584973 1.815957 1.159896 2.263934 1.873132 2.396235 2.385602 2.222748 2.273463 2.578789 2.457424 2.435986 2.316090 2.283220 2.455811 2.586850 2.264788 2.493391 2.662129 2.171425 2.117362 2.065565 2.278943 2.618659 2.134683 1.993664 1.531541 2.476371 2.429785 2.448391 2.629387 1.852031 2.318419 1.836405 2.231305 2.318148 2.701618 2.419290 2.673618 2.400920 2.499306 2.845196 2.740386 2.748631 2.770866 2.988996 3.022430 2.662532 2.819862 2.797404 3.062038 3.083648 3.044061 2.974904 2.665718 3.072118 3.024502 2.968503 2.843776 3.045749 2.783442 3.051557 2.702218 2.741994 2.790632 2.698913 2.687582 2.638136 2.748990 2.693555 2.621472 2.580158 2.586588 2.589787 2.689781 2.592846 2.692402 2.621832 2.908770 2.882427 2.860331 2.816682 3.810681 3.223799 2.887902 4.220243 3.043483 2.974655 2.924203 4.666347 3.383575 2.953760 13.812510 13.847987 13.883811 13.839776 13.870860 13.851727 29.589649 29.678677 57.415558 57.412075 57.416828 57.414135 57.407280 57.392457 57.407013 57.406281 57.396292 57.383532 57.377525 57.375795 57.373671 57.374943 80.072915 105.861870 105.858412 105.854706 495.024737 495.139133 1.619557130706D+03 PT12853.500S 2017-11-11T04:58:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S S O O O N 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 0.193800 0.967575 -0.627254 -0.514395 -0.482762 -0.280494 0.002745 -0.493002 -0.499402 -0.451061 -0.439855 -0.473379 -0.396232 -0.394166 -0.393196 -0.382201 -0.401983 -0.390951 -0.311170 -0.735623 0.215945 0.204411 0.223604 0.220209 0.207647 0.211975 0.219173 0.219333 0.209953 0.206976 0.203828 0.198003 0.214101 0.198129 0.198055 0.198660 0.200181 0.196755 0.195047 0.188987 0.219453 0.190169 0.214264 0.245275 0.218875 0.272977 0.303439 0.297865 0.409718 0.00000 -14.01266 -9.94532 -9.94380 -9.93723 -9.90380 -9.89916 -9.89370 -9.89173 -9.89033 -9.88763 -9.88601 -9.88460 -9.88437 -9.88271 -9.88261 -7.90098 -7.71964 -5.92110 -5.92012 -5.91696 -5.74437 -5.73902 -5.72774 -1.00538 -0.92384 -0.90930 -0.84847 -0.75328 -0.74643 -0.73111 -0.70603 -0.67519 -0.65208 -0.63257 -0.62926 -0.61004 -0.58394 -0.55991 -0.54765 -0.52545 -0.51752 -0.49582 -0.49079 -0.47853 -0.46273 -0.45114 -0.43460 -0.42841 -0.42436 -0.42336 -0.41355 -0.41087 -0.40592 -0.38652 -0.37375 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0.58685 0.59432 0.60787 0.61615 0.62172 0.64534 0.66107 0.66665 0.69465 0.69908 0.73172 0.74490 0.75359 0.75560 0.77580 0.78881 0.82258 0.82674 0.83499 0.87104 0.87777 0.90431 0.91006 0.92979 0.94119 0.94715 0.96119 0.97317 0.97557 0.98336 0.99359 0.99916 1.00655 1.01354 1.02656 1.03761 1.04897 1.05752 1.07735 1.08603 1.09311 1.10463 1.12204 1.12777 1.13434 1.14859 1.15331 1.16021 1.16775 1.17795 1.18022 1.18488 1.21096 1.22489 1.25287 1.27252 1.31234 1.31586 1.34693 1.37476 1.44276 1.48203 1.51811 1.54217 1.58461 4.97822 5.02140 5.02912 5.10571 5.12646 5.17134 7.09432 7.33552 22.46456 22.49884 22.52678 22.56101 22.58953 22.60334 22.61708 22.62061 22.64523 22.66730 22.68122 22.68978 22.69750 22.70302 31.47688 41.33414 41.36485 41.42408 191.28516 191.56291 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 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 O 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 H 1S|2S|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74118 1.22714 0.98018 1.00677 1.10409 0.89675 1.79215 1.79704 1.80168 0.21238 0.21244 0.21162 0.61028 0.65997 0.72170 0.45245 0.68254 0.79480 0.74119 1.22716 0.97958 1.00507 1.18987 0.57820 1.79553 1.79593 1.79580 0.20860 0.20984 0.21092 0.68627 0.67542 0.66108 0.27932 0.43201 0.55786 1.13269 0.85915 0.96915 0.96271 1.20021 1.14224 0.98331 0.47925 0.50286 0.32923 1.13291 0.85884 0.98814 1.01367 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-0.000007291 294.2846999999998 AuxInfo=1/0/N:15,14,16,13,10,11,17,12,8,9,18,19,20,7,6,1;3,4,5,2/E:(5,6)(9,10);(2,3)/CRV:16.1;2.1,3.1,4.3/rA:49S1S3OO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s12;s13;s14;s15;s16;s6s17;s6;s1s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000210284 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H29NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2846999999998 0 1 AuxInfo=1/0/N:15,14,16,13,10,11,17,12,8,9,18,19,20,7,6,1;3,4,5,2/E:(5,6)(9,10);(2,3)/CRV:16.1;2.1,3.1,4.3/rA:49S1S3OO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s12;s13;s14;s15;s16;s6s17;s6;s1s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29756.inp" -scrdir="/scratch/" chk=000210284-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 000210284 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 32 32 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 (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| 0.000224 0.000053 0.115258 0.024204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.646500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.3823479737 274 620 274 88 88 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 49 49 49 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 0 0 0 294.2846999999998 AuxInfo=1/0/N:15,14,16,13,10,11,17,12,8,9,18,19,20,7,6,1;3,4,5,2/E:(5,6)(9,10);(2,3)/CRV:16.1;2.1,3.1,4.3/rA:49S1S3OO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s12;s13;s14;s15;s16;s6s17;s6;s1s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486741 0.000000 3.278638 1.864770 0.000000 3.524858 1.617619 2.810364 0.000000 3.343207 1.625949 2.823935 2.790405 0.000000 4.130699 5.171833 5.484729 6.724996 4.593728 0.000000 14.275123 15.322548 15.342987 16.893040 14.413858 10.245255 0.000000 14.763748 15.586456 15.620988 17.144485 14.552156 10.655007 1.552802 0.000000 15.544362 16.646633 16.576625 18.231753 15.791704 11.560149 1.552299 2.416030 0.000000 16.273237 17.113270 17.172322 18.663038 16.060973 12.173091 2.464816 1.556988 2.492351 0.000000 16.740918 17.751649 17.745727 19.322598 16.806067 12.700265 2.467373 2.494441 1.556580 1.570132 0.000000 12.974464 14.056840 13.992049 15.644632 13.225443 8.977669 1.543681 2.613017 2.593908 3.877513 3.870555 0.000000 11.702906 12.729956 12.778224 14.300524 11.841254 7.654112 2.594497 3.219610 3.983943 4.676467 5.046590 1.546229 0.000000 10.411505 11.493263 11.441517 13.083230 10.710457 6.414219 3.969276 4.650181 5.170524 6.134634 6.401007 2.578577 1.545206 0.000000 9.138400 10.158026 10.251064 11.727863 9.312426 5.072060 5.176198 5.652526 6.523653 7.160199 7.628240 3.963526 2.582740 1.545302 0.000000 7.853148 8.942888 8.913070 10.534206 8.244629 3.871189 6.515493 7.061016 7.748361 8.583383 8.961897 5.157819 3.963761 2.579384 1.545309 0.000000 6.583678 7.605551 7.777557 9.171568 6.842979 2.493716 7.753336 8.181384 9.081393 9.697646 10.206760 6.503759 5.161012 3.960678 2.578549 1.545126 0.000000 5.318102 6.438660 6.452790 8.025662 5.907571 1.474154 9.067820 9.555546 10.312876 11.085478 11.519580 7.723965 6.495507 5.145926 3.951276 2.566816 1.541038 0.000000 2.829455 4.067894 4.270046 5.611815 3.896245 1.466769 11.560173 12.018858 12.822622 13.545335 14.017747 10.236773 8.979001 7.660511 6.409453 5.083943 3.858058 2.522072 0.000000 1.868213 3.223807 4.067826 4.603047 3.128220 2.445745 12.608372 13.034718 13.931706 14.535343 15.068427 11.362990 10.027481 8.810429 7.456284 6.276064 4.894240 3.807971 1.540994 0.000000 14.233286 15.369289 15.512702 16.912215 14.460795 10.257069 1.112448 2.176305 2.176748 2.806577 2.811966 2.171935 2.803706 4.231361 5.261945 6.661032 7.790233 9.156052 11.595556 12.547883 0.000000 14.699771 15.419066 15.337687 16.992373 14.387253 10.583083 2.178610 1.109477 2.792782 2.204009 3.019370 2.746684 3.401646 4.615220 5.671458 6.967260 8.139458 9.438732 11.908923 13.000556 3.078888 0.000000 14.261630 15.011807 15.145723 16.542313 13.911947 10.150914 2.232228 1.104833 3.408990 2.225737 3.424229 3.033665 3.090933 4.548757 5.276683 6.755994 7.717114 9.157160 11.556595 12.486528 2.482406 1.783924 0.000000 15.661462 16.910529 16.850988 18.489890 16.133800 11.775901 2.226274 3.406700 1.105508 3.422004 2.230386 2.997407 4.392841 5.450831 6.828758 7.978227 9.331782 10.511518 12.996727 14.098588 2.476432 3.856916 4.301283 0.000000 15.577625 16.618581 16.426877 18.220776 15.789490 11.601957 2.178661 2.796007 1.109096 3.023731 2.202726 2.725190 4.214688 5.199904 6.640159 7.744624 9.149732 10.295486 12.816360 14.007189 3.079026 2.722703 3.861168 1.783201 0.000000 16.903477 17.619070 17.628052 19.168434 16.523240 12.779933 3.385942 2.216491 3.275088 1.104948 2.233884 4.652466 5.431930 6.827200 7.832191 9.224555 10.327613 11.697842 14.148547 15.159980 3.870510 2.409627 2.790006 4.261843 3.518648 0.000000 16.477710 17.331508 17.505761 18.851990 16.242522 12.402706 3.009487 2.200618 3.234392 1.105901 2.211509 4.476528 5.055600 6.582766 7.459011 8.947576 9.952291 11.398373 13.808647 14.706218 2.947448 3.067522 2.415456 3.980895 3.969591 1.775012 0.000000 17.168432 18.269139 18.343897 19.823302 17.334878 13.173247 3.019230 3.243100 2.201349 2.211892 1.105759 4.474292 5.567082 6.957047 8.127346 9.491014 10.690374 12.029219 14.500742 15.491668 2.963119 3.970675 3.992726 2.419703 3.064454 2.957119 2.336609 0.000000 17.582173 18.553597 18.469251 20.136890 17.613962 13.535849 3.384488 3.269877 2.216379 2.232869 1.104869 4.637779 5.911542 7.185390 8.475383 9.753365 11.046625 12.316376 14.829442 15.930394 3.874499 3.503430 4.255584 2.801771 2.404988 2.399272 2.961336 1.775188 0.000000 12.920986 14.173211 14.087996 15.758150 13.450607 9.052048 2.176804 3.548052 2.799156 4.607440 4.260922 1.110507 2.174465 2.777632 4.220271 5.236555 6.638072 7.754160 10.240822 11.384243 2.534344 3.748553 4.030406 2.780408 2.947146 5.452290 5.169772 4.714151 4.997522 0.000000 13.143634 14.116726 13.917609 15.721732 13.291214 9.146218 2.173529 2.833978 2.836512 4.098110 4.098687 1.111176 2.182948 2.827831 4.271647 5.302004 6.714764 7.836355 10.356607 11.570424 3.087105 2.516765 3.391569 3.390575 2.519542 4.655939 4.894019 4.900117 4.649424 1.777589 0.000000 11.693896 12.825629 13.020558 14.362178 11.936296 7.713226 2.808147 3.542647 4.247431 4.838914 5.197974 2.179671 1.110557 2.179558 2.803271 4.246327 5.262285 6.662614 9.067343 9.993508 2.558446 4.021689 3.259166 4.508757 4.727129 5.719649 4.991432 5.510200 6.178745 2.543270 3.097076 0.000000 11.877799 12.703840 12.770720 14.264371 11.701953 7.762758 2.851849 2.895096 4.309363 4.425626 5.120808 2.184369 1.108959 2.178892 2.819482 4.258164 5.297739 6.691681 9.133927 10.146778 3.159504 2.958983 2.508156 4.937666 4.497679 5.033088 4.781891 5.728112 5.951122 3.093453 2.526531 1.776601 0.000000 10.585809 11.534157 11.316535 13.143811 10.762222 6.612044 4.270871 4.800819 5.314432 6.301864 6.564507 2.814980 2.180017 1.110307 2.181584 2.808932 4.260568 5.272650 7.782698 9.041923 4.781002 4.505721 4.816892 5.690619 5.112664 6.857017 6.898732 7.260369 7.216989 3.104238 2.608737 3.095351 2.528464 0.000000 10.396789 11.686944 11.613232 13.269150 11.036979 6.573101 4.230099 5.210182 5.246934 6.590594 6.611303 2.794946 2.178876 1.110333 2.179104 2.806260 4.236377 5.252235 7.721727 8.889246 4.399395 5.256183 5.246535 5.303219 5.294999 7.367561 7.040930 7.077365 7.390120 2.532653 3.144935 2.539346 3.093496 1.775955 0.000000 9.347459 10.112203 10.232279 11.670311 9.120437 5.218888 5.316484 5.481075 6.736557 7.005865 7.685933 4.261164 2.812908 2.181016 1.110020 2.181464 2.823546 4.253312 6.611535 7.600174 5.462640 5.427527 4.961321 7.199765 6.835239 7.569334 7.280369 8.245004 8.513298 4.766708 4.468944 3.123214 2.594209 2.539202 3.095535 0.000000 9.136251 10.290065 10.562274 11.815376 9.447773 5.173652 5.281563 5.841866 6.680174 7.265429 7.723471 4.244899 2.810952 2.178969 1.110037 2.179811 2.791854 4.230853 6.542908 7.422106 5.130530 6.063396 5.379755 6.893939 6.968815 8.033524 7.414840 8.082100 8.657656 4.411821 4.798151 2.573732 3.147980 3.095835 2.531761 1.776291 0.000000 7.858083 9.211525 9.147748 10.786125 8.685679 4.154070 6.661298 7.425948 7.780011 8.899340 9.095497 5.250160 4.237810 2.791072 2.177823 1.110055 2.179396 2.794902 5.198343 6.412764 6.757524 7.388148 7.232334 7.859374 7.785494 9.614229 9.277772 9.564296 9.884993 5.091329 5.453686 4.435918 4.779001 3.107309 2.558925 3.094695 2.543171 0.000000 8.069726 8.975727 8.734774 10.589711 8.287838 4.172755 6.714600 7.166149 7.859940 8.709612 9.090820 5.293999 4.259553 2.820780 2.179639 1.109977 2.184154 2.798398 5.251813 6.580810 7.033403 6.899896 6.939881 8.161916 7.702280 9.250916 9.186668 9.727449 9.788860 5.436261 5.202878 4.788192 4.447762 2.594217 3.151225 2.525422 3.094811 1.776765 0.000000 6.845740 7.520706 7.736002 9.074124 6.553723 2.746699 7.860689 8.077349 9.250876 9.597702 10.264643 6.703405 5.290115 4.259989 2.809002 2.179956 1.110780 2.179120 4.159898 5.080854 7.936679 7.987705 7.515651 9.621048 9.310271 10.144593 9.829818 10.792865 11.092354 7.011656 6.859587 5.444536 5.191767 4.470353 4.782562 2.597876 3.110520 3.095257 2.538138 0.000000 6.583355 7.790919 8.189116 9.292834 7.042629 2.709794 7.827546 8.322052 9.194374 9.783616 10.281107 6.680036 5.285301 4.250952 2.820693 2.186789 1.107421 2.167570 4.081435 4.851068 7.706084 8.425717 7.800774 9.376276 9.389734 10.490349 9.929052 10.658500 11.189198 6.757498 7.061991 5.151011 5.491911 4.795184 4.423133 3.168365 2.577666 2.537151 3.102158 1.779898 0.000000 5.643788 6.496734 6.213460 8.111024 5.981984 2.157268 9.203809 9.626637 10.387399 11.176682 11.611721 7.806209 6.672869 5.262103 4.234401 2.788820 2.182653 1.118141 2.856211 4.304624 9.423534 9.381368 9.288566 10.641584 10.252914 11.711794 11.581487 12.208737 12.335304 7.880037 7.758998 7.014869 6.808063 5.150479 5.434043 4.436477 4.764435 3.110336 2.556952 2.542335 3.092521 0.000000 5.312929 6.796352 6.766697 8.342335 6.498636 2.098020 9.183235 9.837932 10.347908 11.341293 11.634191 7.797258 6.675910 5.266619 4.247234 2.807797 2.179681 1.108489 2.735153 4.015590 9.234916 9.764457 9.522200 10.432679 10.338889 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3.011537 3.681654 3.479387 5.276700 3.550912 2.176601 11.984655 12.373195 13.219178 13.919450 14.417119 10.627751 9.411217 8.056206 6.866136 5.493833 4.377326 2.985364 1.114748 2.176938 12.112677 12.167357 11.934846 13.446292 13.129364 14.456221 14.243729 14.969405 15.177250 10.678398 10.636493 9.615122 9.502120 8.030812 8.179948 6.979495 7.153345 5.691044 5.440658 4.533302 4.820780 2.896046 3.328465 2.555428 1.784343 0.000000 2.440690 4.086873 5.108806 5.291301 3.956416 2.679110 12.392873 12.875648 13.731258 14.339461 14.848904 11.203755 9.848527 8.703977 7.329177 6.261019 4.863625 3.986502 2.206252 1.105808 12.237972 12.935115 12.305467 13.847116 13.888793 15.021428 14.444213 15.198699 15.754973 11.184349 11.514703 9.695461 10.020353 9.067072 8.727425 7.540800 7.133477 6.323717 6.742081 5.144181 4.572496 4.718724 4.068520 2.983754 2.574385 3.113515 0.000000 2.433934 2.825231 3.914432 4.204455 2.252104 2.765249 12.820443 13.119694 14.194424 14.617421 15.257963 11.628106 10.236098 9.093975 7.672442 6.597126 5.133984 4.217812 2.193865 1.110877 12.772497 13.066296 12.505607 14.437816 14.273738 15.190562 14.762179 15.704410 16.119377 11.751057 11.816352 10.216616 10.236838 9.301702 9.300477 7.656908 7.660311 6.904733 6.859931 5.079270 5.131308 4.632759 4.671375 2.591835 3.105353 2.513450 1.793159 0.000000 4.181586 2.362618 1.003708 2.828044 3.217214 6.372235 16.107270 16.324764 17.341783 17.874900 18.487373 14.766211 13.554893 12.235391 11.050531 9.737857 8.613066 7.328345 5.222214 4.988597 16.306847 16.004562 15.838928 17.652503 17.165472 18.289098 18.218653 19.113234 19.190620 14.901024 14.652446 13.829501 13.496719 12.065266 12.451813 10.970258 11.396830 10.022525 9.504856 8.494266 9.059908 7.024953 7.696530 6.326398 5.723901 4.389296 6.019714 4.712776 0.000000 C14H29NO3S2 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 0 294.2846999999998 AuxInfo=1/0/N:15,14,16,13,10,11,17,12,8,9,18,19,20,7,6,1;3,4,5,2/E:(5,6)(9,10);(2,3)/CRV:16.1;2.1,3.1,4.3/rA:49S1S3OO1O1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;s7;s8;s9s10;s7;s12;s13;s14;s15;s16;s6s17;s6;s1s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s6;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1680823 0.0368244 0.0364225 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= 17391 NPrTT= 83941 LenC2= 11288 LenP2D= 34006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.15D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 242 242 243 243 243 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1625.12483906765 -1625.42743363830 -0.302594570655 -1625.31345447915 0.113979159150 -1623.09523812441 2.218216354748 -1623.09534925341 -0.000111129006 -1621.86205870061 1.233290552806 -1597.59132855887 24.270730141740 -1617.17824707210 -19.586918513234 -1614.83787674550 2.340370326603 -1625.34849450380 -10.510617758299 -1624.58124643031 0.767248073481 -1625.79916709068 -1.217920660362 -1624.76927098534 1.029896105333 -1625.79130202473 -1.022031039387 -1625.96461085053 -0.173308825802 -1625.70409152332 0.260519327216 -1625.91881117420 -0.214719650885 -1626.00374952020 -0.084938345998 -1626.00769331452 -0.003943794326 -1626.01100494755 -0.003311633027 -1626.01114012472 -0.000135177166 -1626.01116467895 -0.000024554235 -1626.01116547526 -0.000000796306 -1626.01116551903 -0.000000043774 -1626.01116552003 -0.000000000996 -1626.01116552154 -0.000000001506 -1626.01116552240 -0.000000000869 -1626.01116552244 -0.000000000033 -1626.01116552242 0.000000000018 -1626.01116552 29 1.619557520441e+03 -7.141793331035e+03 2.237842297099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134416. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.16D+04 1.76D+02. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.16D+04 1.28D+01. 147 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.03D+01 7.29D-01. 147 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.88D-02 3.16D-02. 67 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.15D-06 1.79D-04. 7 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.32D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 5.16D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.71D-13 Solved reduced A of dimension 665 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.824 28.925 197.709 8.097 3.235 173.379 1997.461 172.918 509.666 37.246 21.957 345.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3707.700S 2017-11-11T05:14:59.000+01:00 -88.31032 -88.12102 -18.80990 -18.80106 -18.80009 -14.01265 -9.94532 -9.94380 -9.93723 -9.90380 -9.89916 -9.89370 -9.89173 -9.89033 -9.88762 -9.88600 -9.88460 -9.88436 -9.88271 -9.88261 -7.90098 -7.71964 -5.92109 -5.92012 -5.91696 -5.74437 -5.73902 -5.72774 -1.00538 -0.92384 -0.90929 -0.84846 -0.75328 -0.74643 -0.73111 -0.70602 -0.67518 -0.65208 -0.63257 -0.62927 -0.61004 -0.58394 -0.55991 -0.54765 -0.52545 -0.51752 -0.49582 -0.49079 -0.47853 -0.46273 -0.45114 -0.43460 -0.42841 -0.42435 -0.42336 -0.41355 -0.41087 -0.40592 -0.38651 -0.37374 -0.36978 -0.36675 -0.35904 -0.35682 -0.35191 -0.34010 -0.33663 -0.32684 -0.32590 -0.31072 -0.30388 -0.29947 -0.29161 -0.29136 -0.28756 -0.28607 -0.28586 -0.28440 -0.27739 -0.27309 -0.26804 -0.26763 -0.26646 -0.26390 -0.25772 -0.25674 -0.22673 -0.19529 -0.18303 -0.10400 -0.04437 -0.01854 0.01996 0.04485 0.05660 0.07476 0.07878 0.08309 0.08366 0.09174 0.10073 0.10355 0.10705 0.11244 0.11414 0.12033 0.12854 0.13472 0.13683 0.13864 0.14270 0.14932 0.15269 0.15773 0.16298 0.16624 0.16924 0.17117 0.17617 0.17913 0.18120 0.18713 0.18817 0.19509 0.20106 0.20836 0.21147 0.21409 0.22291 0.22590 0.23502 0.23722 0.24647 0.25280 0.25685 0.26114 0.27181 0.27381 0.27605 0.28212 0.28340 0.28942 0.29733 0.30293 0.30902 0.31012 0.31613 0.32163 0.33626 0.34153 0.34431 0.35367 0.35695 0.36336 0.37950 0.38309 0.38905 0.38988 0.39896 0.40887 0.41147 0.42563 0.44112 0.44302 0.45068 0.45640 0.46269 0.46995 0.47825 0.48139 0.48270 0.49018 0.50262 0.51170 0.51513 0.52871 0.53080 0.54564 0.54705 0.55393 0.56457 0.58686 0.59434 0.60787 0.61615 0.62174 0.64535 0.66108 0.66668 0.69466 0.69908 0.73172 0.74490 0.75359 0.75560 0.77580 0.78880 0.82260 0.82674 0.83500 0.87105 0.87777 0.90431 0.91007 0.92979 0.94120 0.94716 0.96120 0.97318 0.97557 0.98336 0.99359 0.99917 1.00656 1.01354 1.02656 1.03762 1.04898 1.05755 1.07735 1.08604 1.09311 1.10464 1.12204 1.12777 1.13434 1.14859 1.15331 1.16021 1.16775 1.17796 1.18022 1.18488 1.21096 1.22490 1.25288 1.27252 1.31234 1.31586 1.34693 1.37477 1.44276 1.48203 1.51811 1.54217 1.58461 4.97822 5.02138 5.02914 5.10571 5.12648 5.17139 7.09434 7.33553 22.46456 22.49884 22.52678 22.56101 22.58953 22.60334 22.61708 22.62061 22.64523 22.66730 22.68122 22.68978 22.69750 22.70302 31.47689 41.33414 41.36486 41.42408 191.28516 191.56292 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 S S O O O N 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 0.094959 0.970240 -0.560822 -0.496804 -0.504728 -0.280133 0.009910 -0.485208 -0.492660 -0.433435 -0.426120 -0.441904 -0.390769 -0.383136 -0.384741 -0.370315 -0.399079 -0.368427 -0.266949 -0.760854 0.204800 0.189987 0.225536 0.221958 0.195271 0.205022 0.213173 0.216179 0.203629 0.199285 0.193488 0.191812 0.208190 0.194844 0.191969 0.195583 0.194818 0.192025 0.194431 0.190352 0.219121 0.201094 0.218916 0.273708 0.219576 0.230643 0.297015 0.310432 0.378117 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 S S O O O N C C C C C C C C C C C C C C 0.094959 0.970240 -0.182704 -0.496804 -0.504728 -0.006426 0.214710 -0.069685 -0.075431 -0.015240 -0.006312 -0.049131 0.009233 0.003677 0.005660 0.016141 0.010394 0.051583 0.183270 -0.153406 0.00000 -2.09028457e+00 -2.99454643e-01 4.51262537e-01 4.54823906e+02 2.89248993e+01 1.97708775e+02 8.09705572e+00 3.23494355e+00 1.73378783e+02 -27.9715 -14.8276 -12.3059 -3.0360 -0.0016 -0.0004 0.0008 3.8205 11.1421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.9082 -14.7209 10.8933 14.6863 18.5528 28.6245 39.0564 48.1249 58.2932 71.2304 93.9684 104.7958 107.5463 111.2355 123.4515 136.3352 138.9739 151.5228 153.5383 176.6671 182.4801 208.1967 217.3507 236.9654 261.4779 286.1791 302.9943 312.8762 360.2843 400.5251 401.5171 422.1414 474.5394 492.6496 521.6374 575.3080 596.5997 619.8080 699.6824 719.0813 729.5445 748.3241 750.9891 761.8129 802.8919 812.8833 826.5720 857.5890 882.7594 895.5019 931.4131 942.4399 952.3477 965.5225 973.6264 987.9030 995.8121 1002.4342 1032.9313 1038.9637 1046.9363 1053.8228 1057.5125 1064.3207 1074.1728 1081.3657 1091.4521 1110.5788 1118.1424 1125.3348 1156.5089 1174.8268 1176.8596 1185.0194 1201.8349 1208.8678 1222.2705 1228.0467 1243.7227 1254.3019 1261.3970 1271.9511 1274.3037 1278.5310 1286.1528 1288.8339 1290.9122 1291.2964 1294.9254 1299.1786 1303.7945 1313.1583 1328.4990 1340.2649 1348.2587 1355.8874 1357.5626 1378.0461 1423.5775 1455.5006 1457.5753 1460.8881 1462.8363 1463.6739 1466.7943 1471.4988 1472.6235 1474.8888 1480.6835 1485.6546 1490.2093 1491.0824 2874.4404 2916.1927 2941.3929 2946.1005 2950.0087 2952.4449 2953.5325 2956.2816 2961.1394 2966.4659 2970.5925 2977.7050 2984.6466 2990.9164 2991.3438 2995.5954 3000.5480 3008.3109 3018.4889 3024.5176 3034.1812 3036.2803 3046.1853 3049.4701 3053.9818 3054.2203 3075.0063 3454.6330 3464.2892 1.6026 5.4905 4.7003 3.3925 5.1960 5.4345 3.4827 2.0934 3.5182 3.2646 2.0497 2.9228 2.3986 3.3627 5.2037 2.3260 1.9803 2.6801 4.1626 2.1338 2.3877 4.0265 3.2172 4.7309 4.8712 7.0920 6.4818 4.1764 3.1996 4.1659 7.3337 2.2893 2.6536 3.5332 16.9231 2.6111 1.3120 2.6800 4.4418 1.0658 1.1008 1.2348 1.2220 1.1742 1.4148 1.3748 15.3784 2.5077 1.8443 1.7979 9.4880 1.6928 1.7692 1.3731 2.1576 1.3536 4.5314 2.2330 2.5330 3.0989 1.6768 1.2655 2.1320 2.9182 2.4514 2.1005 2.6797 1.8136 1.4237 2.1339 3.4733 1.4921 1.5364 1.4342 1.4731 1.2766 1.3925 1.2898 1.2838 1.2515 1.2608 1.2784 1.1892 1.0756 1.1655 1.1702 1.1250 1.1280 1.2304 1.3137 1.2484 1.3530 1.3515 1.4617 1.5490 1.7057 1.6126 1.4348 1.0749 1.2520 1.0789 1.0718 1.0775 1.0735 1.0797 1.0857 1.0847 1.0913 1.0928 1.0924 1.0891 1.0988 1.0701 1.0691 1.0774 1.0636 1.0591 1.0592 1.0637 1.0607 1.0619 1.0610 1.0633 1.0638 1.0956 1.0960 1.0627 1.0855 1.1011 1.0659 1.1033 1.0902 1.1018 1.1003 1.1036 1.0996 1.1018 1.0978 1.1046 1.0660 1.0750 0.0007 0.0007 0.0003 0.0004 0.0011 0.0026 0.0031 0.0029 0.0070 0.0098 0.0107 0.0189 0.0163 0.0245 0.0467 0.0255 0.0225 0.0363 0.0578 0.0392 0.0468 0.1028 0.0895 0.1565 0.1962 0.3422 0.3506 0.2409 0.2447 0.3937 0.6966 0.2404 0.3521 0.5052 2.7131 0.5092 0.2751 0.6066 1.2812 0.3247 0.3452 0.4074 0.4061 0.4015 0.5373 0.5353 6.1905 1.0867 0.8468 0.8495 4.8497 0.8858 0.9454 0.7542 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