Gaussian 09 GINC-KIMIK2065 CBGUSER 000212391 EM64L-G09RevD.01 18-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 254.17939999999987 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,11,10,6,7,8,9,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:15.3,19.1/rA:51OO1NNNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s13;s14;s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22004.inp" -scrdir="/scratch/" chk=000212391.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 000212391 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 15 12 6 7 10 8 9 12 11 13 14 8 21 22 9 23 24 25 26 27 28 11 29 30 31 32 17 33 34 18 35 36 16 37 38 19 20 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3835 1.4638 1.2157 1.5007 1.5006 1.4996 1.4899 1.493 1.4095 1.4979 1.5001 1.4914 1.5424 1.1114 1.1116 1.5415 1.112 1.1119 1.115 1.1131 1.114 1.1143 1.546 1.1116 1.1109 1.1107 1.1108 1.5296 1.1132 1.1118 1.5315 1.1132 1.1136 1.5391 1.104 1.1036 1.5298 1.5321 1.1216 1.0945 1.0956 1.0984 1.0953 1.0959 1.095 1.0952 1.1017 1.0942 1.0951 1.0967 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 6 6 7 8 8 9 11 11 13 3 3 3 8 8 21 3 3 3 9 9 23 4 4 4 6 6 25 4 4 4 7 7 27 3 3 3 11 11 29 5 5 5 10 10 31 1 1 2 5 5 5 17 17 33 5 5 5 18 18 35 1 1 1 16 16 37 15 15 15 19 19 20 13 13 13 40 40 41 14 14 14 43 43 44 16 16 16 46 46 47 16 16 16 49 49 50 1 3 3 3 4 4 4 5 5 5 6 6 6 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 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 15 7 10 10 9 12 12 13 14 14 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 2 4 4 17 33 34 33 34 34 18 35 36 35 36 36 16 37 38 37 38 38 19 20 39 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.0051 110.2425 110.8128 111.0326 112.1734 119.1818 115.6508 111.4028 112.2187 112.9648 109.2248 113.2323 108.1203 110.0032 109.0919 107.0632 109.5198 108.078 113.1281 109.2337 110.0402 106.7288 111.8878 106.8908 109.7617 110.1178 110.4885 107.539 111.8455 109.5497 106.8439 110.4654 110.3798 107.6043 108.2051 109.5051 113.7774 109.3638 109.95 105.9728 107.5356 110.0337 113.6724 109.6033 109.9876 105.9822 123.1068 110.5227 126.1721 110.14 108.1634 112.7057 109.1177 110.0551 106.5245 116.3311 107.1946 107.2887 109.8642 109.6681 105.9674 108.6918 100.6687 109.4334 113.3844 113.385 110.4638 110.972 109.991 107.3749 111.0851 108.5788 108.7279 111.0067 111.9469 110.9358 107.8153 107.9022 107.0401 110.9546 111.661 112.0094 107.2903 107.343 107.3355 112.1032 111.1248 111.5209 106.7059 107.5374 107.5925 111.7949 110.8148 111.8899 107.2301 107.9079 106.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 1 1 1 37 37 37 38 38 38 15 15 15 20 20 20 39 39 39 15 15 15 19 19 19 39 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 12 12 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 4 16 37 38 8 21 22 8 21 22 9 23 24 9 23 24 11 29 30 11 29 30 6 25 26 6 25 26 7 27 28 7 27 28 1 2 1 2 10 31 32 10 31 32 17 33 34 17 33 34 18 35 36 18 35 36 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 5 31 32 5 31 32 5 31 32 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 20 39 19 20 39 19 20 39 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 -8.305 166.8598 -88.3703 152.2823 35.9407 -60.3194 62.6327 -178.9131 176.3543 -60.6936 57.7606 60.1529 179.0593 -62.9925 -176.649 -57.7426 60.2056 -155.7822 -36.6529 81.7114 81.3481 -159.5226 -41.1583 -52.931 67.6911 -175.9661 86.7997 -152.5782 -36.2354 52.5704 175.3966 -68.3184 -88.6712 34.155 150.44 19.3376 -165.6803 157.7305 -27.2873 -86.3123 154.3645 35.6888 145.8969 26.5737 -92.102 160.6503 41.477 -76.0241 -71.9622 168.8645 51.3634 62.1724 -61.1955 -174.6426 -64.7845 171.8475 58.4004 56.4288 -62.2976 179.051 -68.4276 172.846 54.1946 174.4146 55.6883 -62.9631 -55.8316 -178.1357 62.9819 -174.0207 63.6752 -55.2072 69.1218 -53.1823 -172.0647 177.2684 -63.1338 53.0054 58.0497 177.6476 -66.2133 -57.9184 61.6794 177.8186 -168.6893 70.7755 -48.7248 -50.0996 -170.6348 69.8649 66.4517 -54.0835 -173.5838 179.3617 59.7223 -60.6986 -58.6659 -178.3052 61.2739 57.422 -62.2174 177.3618 97.0762 -139.5964 -21.4435 -151.8713 -28.544 89.6089 -24.8596 98.4678 -143.3793 69.6727 -49.6366 -169.6801 -53.0237 -172.333 67.6234 -172.5375 68.1532 -51.8903 61.5615 -178.8807 -59.6069 -175.1774 -55.6195 63.6543 -55.7527 63.8052 -176.9211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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 51 51 51 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= 16653 NPrTT= 82323 LenC2= 13266 LenP2D= 40531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.31D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00222 0.00277 0.00338 0.00352 0.00363 0.00376 0.00380 0.00458 0.00474 0.00502 0.00652 0.00718 0.00772 0.01001 0.01574 0.01655 0.01744 0.02339 0.02618 0.03646 0.03690 0.03918 0.04005 0.04115 0.04479 0.04639 0.04704 0.04895 0.04946 0.05273 0.05327 0.05350 0.05362 0.05399 0.05417 0.05426 0.05451 0.05477 0.05536 0.05557 0.05578 0.05587 0.05605 0.05662 0.05833 0.06016 0.06062 0.06884 0.07813 0.08671 0.08821 0.08876 0.08939 0.08978 0.08997 0.09305 0.09499 0.09834 0.09938 0.11602 0.12615 0.12661 0.12924 0.13009 0.13227 0.13975 0.14824 0.15455 0.15719 0.15969 0.15999 0.16000 0.16001 0.16002 0.16009 0.16009 0.16015 0.16054 0.16089 0.16455 0.16660 0.17008 0.17942 0.18734 0.20159 0.21449 0.21719 0.22094 0.22484 0.22980 0.24327 0.24742 0.25851 0.26930 0.27178 0.27867 0.28280 0.28549 0.29301 0.29395 0.29465 0.29551 0.29993 0.31054 0.31174 0.31337 0.31517 0.32081 0.32140 0.32163 0.32209 0.32257 0.32278 0.32323 0.32377 0.32402 0.32408 0.32442 0.32457 0.32477 0.32511 0.32528 0.32592 0.32645 0.32747 0.33106 0.33222 0.33319 0.33457 0.33612 0.33812 0.33972 0.34032 0.34095 0.34146 0.34189 0.34211 0.34222 0.34249 0.34265 0.34298 0.34399 0.40687 0.44104 0.51393 0.88266 RFO step: Lambda=-1.41748932D-07. 1 2 3 0.00311865 0.00000384 0.00000000 0.00000124 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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-0.00044 -0.00042 -0.00038 0.00058 0.00053 0.00063 0.00058 0.00053 0.00062 0.00063 0.00058 0.00067 -0.00109 -0.00114 -0.00127 -0.00108 -0.00113 -0.00126 -0.00098 -0.00104 -0.00117 -0.00046 -0.00059 -0.00030 -0.00017 -0.00029 0.00000 -0.00014 -0.00026 0.00003 0.00087 0.00087 0.00088 0.00085 0.00085 0.00085 0.00084 0.00084 0.00084 2.67119 2.80854 2.38647 2.80682 2.80818 2.80623 2.78902 2.78836 2.60421 2.80493 2.80542 2.80484 2.91323 2.11736 2.08979 2.91059 2.08640 2.11753 2.09620 2.07703 2.08184 2.09527 2.92406 2.09070 2.11298 2.09045 2.10894 2.91045 2.09085 2.11605 2.93773 2.09203 2.08978 2.91162 2.08754 2.08954 2.91937 2.92560 2.09640 2.08934 2.08789 2.08707 2.09028 2.08844 2.08962 2.09014 2.08708 2.08928 2.09104 2.08809 2.09176 2.03032 1.92281 1.95714 1.97470 2.00395 2.18616 2.09271 1.96807 1.99473 2.01086 1.93195 1.94875 1.89637 1.89999 1.90222 1.88344 1.92916 1.90805 1.94285 1.89356 1.90621 1.88279 1.91861 1.90381 1.90342 1.89865 1.93607 1.90296 1.92346 1.88879 1.90560 1.94113 1.90161 1.90287 1.96978 1.87565 1.96350 1.89263 1.89596 1.86195 1.93768 1.88441 1.97151 1.91559 1.88817 1.86481 2.15944 1.93838 2.18535 1.97880 1.87213 1.95428 1.89273 1.91071 1.84925 2.03263 1.87155 1.89019 1.90495 1.90476 1.85130 1.93064 1.83650 1.89514 1.93807 1.93940 1.92102 1.94636 1.89965 1.88064 1.94549 1.89540 1.89451 1.92237 1.95769 1.92277 1.87499 1.89588 1.88840 1.92230 1.94879 1.94372 1.87935 1.88218 1.88494 1.93333 1.93974 1.93247 1.88147 1.89010 1.88483 1.95088 1.92987 1.93437 1.88218 1.88506 1.87893 -0.03313 3.11514 -1.94423 2.24458 0.18829 -1.03898 1.08077 -3.12718 3.02814 -1.13530 0.93993 1.03584 3.11902 -1.08585 -3.04110 -0.95792 1.12039 -2.87582 -0.79003 1.25433 1.21949 -2.97791 -0.93354 -0.92224 1.15816 -3.04838 2.24881 -1.95397 0.12267 0.92335 3.04940 -1.16472 -2.24599 -0.11994 1.94913 -0.01752 3.13087 -3.12827 0.02011 -1.46274 2.71992 0.66181 2.47955 0.37903 -1.67909 2.86149 0.77252 -1.24918 -1.08853 3.10569 1.08399 1.20099 -0.93780 -2.92872 -1.11988 3.02452 1.03360 0.96057 -1.12300 3.06713 -1.18769 3.01194 0.91888 3.04525 0.96169 -1.13137 -0.95824 -3.05296 1.13225 -3.05015 1.13831 -0.95967 1.18496 -0.90976 -3.00774 2.96309 -1.23816 0.79054 0.88714 2.96908 -1.28540 -1.13007 0.95186 2.98056 -3.02571 1.17005 -0.93463 -0.94854 -3.03596 1.14254 1.06154 -1.02588 -3.13056 -3.10741 1.08869 -1.02005 -0.98615 -3.07324 1.10120 1.02985 -1.05724 3.11720 1.10033 -3.02942 -0.97820 3.13270 -0.99705 1.05417 -1.00603 1.14740 -3.08456 1.04528 -1.04589 -3.14070 -1.08188 3.11014 1.01534 3.11501 1.02384 -1.07097 1.00240 3.09952 -1.10145 -3.12683 -1.02971 1.05251 -1.04000 1.05711 3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000015 0.009565 0.003118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.954216e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 15 12 6 7 10 8 9 12 11 13 14 8 21 22 9 23 24 25 26 27 28 11 29 30 31 32 17 33 34 18 35 36 16 37 38 19 20 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4136 1.4862 1.2629 1.4854 1.4861 1.485 1.4759 1.4755 1.378 1.4844 1.4846 1.4843 1.5416 1.1205 1.1059 1.5402 1.1041 1.1206 1.1093 1.0991 1.1017 1.1088 1.5473 1.1064 1.1182 1.1062 1.116 1.5401 1.1064 1.1197 1.5546 1.1071 1.1058 1.5408 1.1047 1.1057 1.5449 1.5481 1.1094 1.1056 1.1049 1.1044 1.1061 1.1051 1.1058 1.1061 1.1044 1.1056 1.1065 1.105 1.1069 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 6 6 7 8 8 9 11 11 13 3 3 3 8 8 21 3 3 3 9 9 23 4 4 4 6 6 25 4 4 4 7 7 27 3 3 3 11 11 29 5 5 5 10 10 31 1 1 2 5 5 5 17 17 33 5 5 5 18 18 35 1 1 1 16 16 37 15 15 15 19 19 20 13 13 13 40 40 41 14 14 14 43 43 44 16 16 16 46 46 47 16 16 16 49 49 50 1 3 3 3 4 4 4 5 5 5 6 6 6 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 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 15 7 10 10 9 12 12 13 14 14 8 21 22 21 22 22 9 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 2 4 4 17 33 34 33 34 34 18 35 36 35 36 36 16 37 38 37 38 38 19 20 39 20 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.349 110.1705 112.1207 113.1211 114.8194 125.2555 119.904 112.7685 114.2803 115.2044 110.6974 111.6523 108.6512 108.862 108.9913 107.9116 110.5324 109.3165 111.3124 108.4988 109.2209 107.879 109.9238 109.0822 109.0602 108.7849 110.93 109.0299 110.2054 108.2227 109.1818 111.2139 108.956 109.0282 112.8623 107.4761 112.4861 108.4502 108.6219 106.6841 111.0183 107.9592 112.9623 109.7542 108.1899 106.8504 123.7278 111.0581 125.213 113.3731 107.2635 111.97 108.4429 109.483 105.956 116.4683 107.2314 108.2988 109.1401 109.1335 106.0725 110.6115 105.2293 108.586 111.0374 111.13 110.0597 111.5112 108.8616 107.7406 111.4637 108.5994 108.5504 110.1438 112.1731 110.1609 107.4268 108.6259 108.1994 110.1368 111.66 111.3717 107.677 107.8381 107.9998 110.761 111.1391 110.7257 107.8003 108.2908 108.0038 111.7745 110.5709 110.8331 107.844 108.0067 107.6553 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 13 14 14 14 11 11 11 14 14 14 11 11 11 13 13 13 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 1 1 1 37 37 37 38 38 38 15 15 15 20 20 20 39 39 39 15 15 15 19 19 19 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 12 12 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 4 16 37 38 8 21 22 8 21 22 9 23 24 9 23 24 11 29 30 11 29 30 6 25 26 6 25 26 7 27 28 7 27 28 1 2 1 2 10 31 32 10 31 32 17 33 34 17 33 34 18 35 36 18 35 36 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 5 31 32 5 31 32 5 31 32 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 19 20 39 19 20 39 19 20 39 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 -1.8631 178.513 -111.4349 128.5732 10.7601 -59.5187 61.9355 -179.1677 173.5478 -64.998 53.8989 59.3406 178.7008 -62.2244 -174.2861 -54.9259 64.1489 -164.9324 -45.4054 71.7287 69.7383 -170.7348 -53.6006 -52.8475 66.35 -174.6668 128.8347 -111.9679 7.0154 52.9165 174.7264 -66.7218 -128.6681 -6.8582 111.6937 -0.9883 179.3945 -179.227 1.1558 -83.82 155.8378 37.9152 142.0741 21.7319 -96.1907 163.9198 44.2364 -71.5983 -62.417 177.8996 62.0648 68.7718 -53.7694 -167.8404 -64.1933 173.2654 59.1945 55.0314 -64.3478 175.7299 -68.0539 172.5668 52.6446 174.4759 55.0966 -64.8256 -54.9059 -174.9253 64.8691 -174.7591 65.2216 -54.984 67.8865 -52.1329 -172.3385 169.8566 -70.8715 45.373 50.8936 170.1656 -73.5899 -64.6877 54.5843 170.8288 -173.3345 67.0638 -53.5276 -54.3269 -173.9286 65.4801 60.8469 -58.7548 -179.3461 -178.0748 62.3467 -58.4806 -56.5356 -176.114 63.0586 58.9701 -60.6084 178.5643 63.1068 -173.5074 -55.9737 179.5522 -57.0621 60.4717 -57.5853 65.8005 -176.6658 59.9164 -59.8913 -179.9316 -61.9775 178.2149 58.1746 178.4847 58.6771 -61.3632 57.3832 177.5391 -63.1587 -179.2027 -59.0468 60.2554 -59.6359 60.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 254.17939999999987 AuxInfo=1/0/N:17,18,19,20,13,14,11,10,6,7,8,9,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:15.3,19.1/rA:51OO1NNNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s13;s14;s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9887680 0.0961264 0.0917057 -10.02893 -9.94028 -9.92749 -9.92553 -9.92051 -9.91954 -9.91371 -9.91285 -9.91087 -9.90981 -9.89930 -9.87777 -9.87756 -9.87525 -9.86447 -1.01543 -0.93204 -0.86588 -0.83050 -0.81782 -0.72796 -0.69438 -0.68607 -0.68189 -0.65563 -0.63181 -0.61035 -0.60477 -0.58010 -0.56614 -0.55443 -0.53091 -0.51020 -0.49487 -0.48564 -0.46842 -0.43445 -0.42665 -0.42391 -0.41931 -0.41631 -0.40618 -0.40186 -0.39363 -0.38864 -0.38368 -0.38176 -0.37522 -0.36623 -0.36507 -0.35503 -0.34880 -0.33905 -0.33666 -0.33046 -0.32490 -0.32419 -0.32217 -0.31428 -0.31282 -0.31038 -0.30479 -0.29850 -0.29633 -0.29341 -0.28370 -0.28208 -0.27677 -0.27312 -0.23501 -0.22255 -0.20103 -0.16909 -0.15594 0.00182 0.05571 0.07456 0.07952 0.08632 0.08794 0.09140 0.09876 0.10349 0.10862 0.11227 0.11530 0.11729 0.12071 0.12448 0.12576 0.13134 0.13432 0.13672 0.14154 0.14483 0.15289 0.15442 0.15576 0.16074 0.16609 0.16903 0.17096 0.17320 0.17727 0.17903 0.18143 0.18539 0.18580 0.18990 0.19226 0.19676 0.19834 0.20718 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-0.00007 0.00003 0.00001 0.00000 -0.00015 0.00030 0.00002 0.00002 0.00001 -0.00011 -0.00001 0.00000 0.00001 -0.00002 0.00030 0.00000 0.00372 -0.00001 -0.00020 0.00033 0.00432 0.00065 -0.00027 -0.00051 -0.00101 -0.00088 0.00144 -0.00012 0.00480 -0.00737 -0.01903 0.00530 0.00495 0.00193 -0.00556 0.00926 -0.03188 -0.00043 0.00826 0.00773 0.00180 0.00760 0.01016 -0.00346 0.00783 -0.01305 0.03288 0.02802 0.04410 0.00358 0.01207 -0.02246 -0.01682 0.00302 -0.00702 0.01347 -0.00179 0.12374 -0.01800 0.01267 0.04853 -0.01893 0.01042 0.01056 0.00408 0.00301 0.01006 -0.00971 0.04090 0.02723 -0.12072 -0.08492 -0.04645 0.00869 -0.00629 0.00015 -0.00107 -0.00006 0.00149 0.24233 -0.12738 -0.09451 0.08102 -0.14298 0.03451 -0.30410 -0.36954 0.43330 0.17730 0.20171 0.20559 -0.05208 0.03751 -0.14107 -0.28470 -0.24534 -0.10538 -0.22536 -0.16416 0.11761 -0.43368 -0.08938 -0.40282 0.18804 -0.40112 0.38604 -0.48069 -0.61882 -0.93442 0.12720 0.70888 -0.23816 -0.03979 0.24636 -1.20663 0.29593 -0.07307 0.15959 0.16836 -0.27547 -0.09785 -0.27858 0.26323 -0.09107 0.51729 0.17454 -0.72153 -0.25678 -0.06558 0.10413 0.04876 0.20360 -0.55260 0.01696 0.27005 -0.18475 0.09461 -0.06609 -0.15219 -0.09523 -0.13133 0.04663 0.02930 0.11083 0.34668 -0.04698 -0.08981 0.16088 -0.03585 0.13031 0.07155 0.14221 0.21620 0.20418 -0.02123 0.52664 -0.06968 -0.17497 -0.23672 -0.14446 0.00439 -0.30998 -0.09608 0.36338 0.05235 -0.24633 0.07562 -0.48179 -0.06263 0.21351 -0.32226 -0.06885 0.32915 -0.27797 -0.31559 0.15136 -0.08604 -0.14893 -0.01151 0.14704 -0.01238 -0.10417 0.28573 -0.04224 -0.56151 0.04669 0.08211 -0.01438 0.33690 -0.33659 -0.36268 0.45375 0.09444 -0.10990 -0.08248 -0.72363 0.89581 0.12162 0.67094 0.13699 -0.32614 0.23895 -0.06373 -0.11508 0.10137 0.36382 0.25672 0.16634 1.46612 0.14176 0.60812 -0.00118 0.57304 0.14275 -0.62192 0.24298 0.47791 0.44415 -0.93584 0.36412 -0.26900 -0.54498 0.20527 0.11374 0.05296 0.13475 -0.04533 -0.16504 0.05631 0.13152 -0.08562 0.20864 -0.37173 -0.05512 -0.15120 -0.07048 -0.06627 0.01771 -0.07013 0.03768 0.09168 -0.00851 -0.03701 -0.05593 0.02290 0.00135 0.01001 -0.01579 0.07613 -0.00819 -0.00793 -0.11549 0.00410 -0.01075 0.00523 0.03502 -0.00077 -0.00112 0.00113 0.01212 0.00074 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 50 H 1S 2S 51 H 1S 2S 1 -1.6595 -1.7454 -0.0863 2.4099 -117.3724 -124.1351 -126.4058 -8.1580 5.1373 -1.4270 5.2653 -1.4973 -3.7680 -8.1580 5.1373 -1.4270 17.0825 40.1562 30.9077 -14.2107 -6.6369 12.3979 27.6666 18.3979 7.3207 1.4850 -13675.6341 -1065.8320 -681.7717 7.3543 136.7165 106.6795 141.6282 81.6558 148.8470 -2560.1811 -2511.3356 -290.7296 61.2451 16.5275 44.1859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:17,18,19,20,13,14,11,10,6,7,8,9,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:15.3,19.1/rA:51OO1NNNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s13;s14;s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1151144 0.0874654 0.0841006 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= 247 247 247 247 247 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 16653 NPrTT= 82323 LenC2= 12980 LenP2D= 39681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.39D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 242 243 243 244 244 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -903.186488032715 -903.234915282790 -0.048427250075 -903.523979204902 -0.289063922112 -902.453813643240 1.070165561661 -903.541849619805 -1.088035976565 -903.659495455769 -0.117645835964 -903.660915883772 -0.001420428003 -903.661045387546 -0.000129503775 -903.661069217955 -0.000023830408 -903.661133137343 -0.000063919389 -903.661134214997 -0.000001077654 -903.661131855752 0.000002359245 -903.661135373877 -0.000003518125 -903.661135464068 -0.000000090190 -903.661135466482 -0.000000002414 -903.661135466610 -0.000000000128 -903.661135466649 -0.000000000039 -903.661135467 17 8.994716979529e+02 -5.374055030341e+03 1.936304739627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227728 IEndB= 227728 NGot= 402653184 MDV= 402511003 LenX= 402511003 LenY= 402441918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52884217e-01 -6.86710331e-01 -3.39517519e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010276887 -0.012571897 0.000212399 0.014490357 0.062750411 0.012898317 0.005681876 -0.003445985 0.018292684 -0.006426149 0.003340249 0.019642069 -0.001871219 0.000770177 -0.014817390 -0.003941974 0.000153854 -0.011224359 -0.006164524 -0.003577806 -0.010136426 0.006598052 -0.009971038 -0.008603443 0.005372377 0.006924254 -0.012031024 0.000687086 0.000091756 -0.016445782 -0.002048768 -0.001125829 0.014215922 -0.023173163 -0.046587537 -0.027238729 0.007711954 0.003132783 0.007217920 0.000495249 0.001079217 0.014571336 -0.001663757 -0.008712398 0.002812051 0.001663758 -0.003466272 0.000175970 -0.001189954 -0.002185387 0.002070298 -0.002422985 -0.000070252 -0.003857505 -0.004233635 0.007794464 -0.007806215 0.004069800 -0.002955305 -0.003031667 0.001803703 0.002951257 0.003390133 0.001189582 0.003036464 -0.000608745 0.004134808 -0.002027723 0.000010645 0.002209530 -0.002070479 0.004160929 -0.001484831 0.001502056 0.005842234 -0.004965297 0.007453686 -0.001505612 -0.000750288 -0.007906975 0.001134818 -0.000837967 0.000347062 0.005948806 0.001712192 0.002626483 -0.003170823 0.000907342 0.002879817 0.000352175 -0.002306133 -0.002093211 0.003032195 0.000593603 -0.002394407 -0.000022723 -0.002399659 0.004287093 0.000472954 -0.000422850 -0.000395060 -0.002841797 -0.001542984 -0.003010539 -0.001140047 0.002861260 0.001960291 -0.003033359 0.006925875 0.001199142 0.001849253 0.002423669 0.000901637 0.000243795 0.001360661 0.002671032 0.007990653 -0.003387427 -0.006920989 -0.001001584 -0.005635081 0.002721145 -0.000513093 0.004181545 0.000635873 0.001834863 -0.004258908 0.005465552 0.000894665 -0.003695024 -0.004647557 -0.001709363 0.005548981 0.001467973 -0.004226430 0.003256373 0.001826140 0.007054822 -0.000074255 0.000465050 -0.000498426 0.005955935 -0.001648602 -0.005263557 -0.002643761 -0.006614306 0.001995782 0.004731417 0.000063538 -0.003933513 0.001250496 0.003901098 0.006343927 0.062750411 0.008862525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.680003509287 -903.680035165404 -0.000031656117 -903.680035071913 0.000000093491 -903.680035232184 -0.000000160271 -903.680035249285 -0.000000017101 -903.680035254732 -0.000000005447 -903.680035254918 -0.000000000186 -903.680035254898 0.000000000020 -903.680035255 8 8.990824424740e+02 -5.317273067296e+03 1.908095196717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227728 IEndB= 227728 NGot= 402653184 MDV= 402511003 LenX= 402511003 LenY= 402441918 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785164 -18.729549 -14.026647 -13.991175 -13.981028 -10.029455 -9.938188 -9.928837 -9.927404 -9.922464 -9.921307 -9.915245 -9.915128 -9.913722 -9.913398 -9.902208 -9.883644 -9.881292 -9.881218 -9.873864 -0.989894 -0.909378 -0.869135 -0.834560 -0.823517 -0.725454 -0.699630 -0.690071 -0.680633 -0.659436 -0.628432 -0.610190 -0.608167 -0.585712 -0.568690 -0.557864 -0.531864 -0.503703 -0.493755 -0.484328 -0.474963 -0.435955 -0.428726 -0.425334 -0.421078 -0.416145 -0.411476 -0.403322 -0.395458 -0.388903 -0.386035 -0.383020 -0.368578 -0.364984 -0.361831 -0.354018 -0.351018 -0.338433 -0.336669 -0.331203 -0.328001 -0.326613 -0.321480 -0.315623 -0.314040 -0.306823 -0.302619 -0.298810 -0.297784 -0.293734 -0.289665 -0.289039 -0.279904 -0.271494 -0.231429 -0.215049 -0.199682 -0.167770 -0.153706 0.006473 0.052622 0.074386 0.078072 0.083306 0.087500 0.089737 0.096047 0.103812 0.107039 0.112160 0.117011 0.117785 0.122751 0.124706 0.129359 0.133651 0.135334 0.137310 0.140969 0.143762 0.153910 0.154826 0.156067 0.158806 0.164334 0.165355 0.167359 0.169897 0.174917 0.179392 0.180711 0.182576 0.183983 0.189488 0.190688 0.198740 0.199244 0.200965 0.201857 0.206436 0.213883 0.216569 0.218372 0.225154 0.227323 0.232533 0.241700 0.245510 0.250528 0.258039 0.264396 0.271787 0.276382 0.277717 0.285297 0.292524 0.299895 0.300803 0.312238 0.315718 0.320429 0.326344 0.334135 0.340777 0.342268 0.346281 0.350929 0.357748 0.363824 0.366687 0.375629 0.379983 0.381116 0.385789 0.394940 0.409792 0.418563 0.425327 0.432844 0.436199 0.446630 0.449940 0.462733 0.464143 0.473746 0.475136 0.485614 0.493365 0.501405 0.514346 0.527780 0.538851 0.542687 0.560189 0.571928 0.638904 0.654023 0.678181 0.692646 0.725916 0.752515 0.774840 0.780983 0.796529 0.810993 0.827541 0.846899 0.857397 0.865853 0.874267 0.878467 0.888667 0.918906 0.924257 0.926105 0.931745 0.936276 0.954594 0.959207 0.966357 0.981248 0.984646 1.000903 1.012957 1.028557 1.036906 1.048976 1.052158 1.063697 1.069656 1.072256 1.083053 1.086944 1.094427 1.101664 1.109038 1.120242 1.131201 1.137906 1.146376 1.151788 1.158861 1.160710 1.185104 1.189747 1.195597 1.217043 1.226957 1.248534 1.253798 1.276293 1.317020 1.344188 1.371585 1.383159 1.425491 1.486164 1.503267 1.517829 1.578489 1.709593 1.764008 22.379706 22.479680 22.490428 22.516310 22.559108 22.569505 22.577306 22.601952 22.616548 22.635888 22.636964 22.646633 22.663291 22.669708 22.671302 31.505890 31.542729 31.544277 41.541290 41.570878 29.116292 29.117694 22.046248 22.049374 22.049729 15.959421 15.958601 15.957444 15.957369 15.957670 15.957486 15.959130 15.959404 15.958221 15.957459 15.959555 15.957291 15.957456 15.957083 15.957083 2.397185 2.727978 1.853937 1.793552 1.830997 1.418090 1.478634 1.483781 1.401109 1.575862 1.595324 1.364060 1.563240 1.525526 1.356668 1.576412 1.456242 1.403321 1.380848 1.407804 1.401503 1.127392 1.072215 1.308777 1.280653 1.140003 1.079964 1.226622 1.169021 1.271331 1.252057 1.396244 1.191462 1.070611 1.736166 1.247399 1.258082 1.228121 1.210151 1.109964 1.128803 1.250706 1.229161 1.244696 1.168515 1.429812 1.326927 1.283668 1.354277 1.520548 1.277501 1.317563 1.282855 1.557450 2.268382 2.429491 1.958530 1.661771 1.732250 2.366045 2.119366 1.310852 1.098335 1.394603 1.263436 1.105220 1.154989 1.150091 1.342808 1.223606 1.287978 1.210210 1.222848 1.155163 1.296934 1.177537 1.242696 1.426796 1.340392 1.326962 1.151136 1.289295 1.162707 1.264040 1.279464 1.128920 1.144544 1.086612 1.278328 1.423309 1.283219 1.283961 1.318589 1.308419 1.167816 1.040965 1.217582 1.340335 1.101460 1.423869 1.448980 1.372673 1.306939 1.428908 1.378126 1.497051 1.497700 1.523161 1.609942 1.548506 1.335309 1.542344 1.661715 1.573790 1.563622 1.510536 1.679808 1.518736 1.719193 1.546465 1.598424 1.531749 1.743347 1.464600 1.775810 1.846711 1.840174 1.388232 1.841167 1.875776 2.167154 2.261388 1.740911 1.941878 2.052329 2.471610 2.178877 1.917702 2.252254 2.191143 2.077987 2.327528 2.018137 2.440536 2.161222 2.171378 2.195763 2.190335 2.449838 2.293502 2.478559 2.090119 1.879634 1.932506 1.980157 2.442096 2.088949 2.212539 2.463615 2.080241 2.453992 2.539334 2.437736 2.538604 2.617363 2.550508 2.665419 2.814832 2.717033 2.912461 2.860786 2.898203 2.775808 2.866021 2.884471 2.922487 2.795249 2.918171 2.917474 3.117690 2.955164 2.914386 2.878012 2.905693 2.741045 2.764188 2.732401 2.655267 2.689979 2.708831 2.671011 2.673740 2.647544 2.631591 2.581484 2.637822 2.691409 2.656826 2.610121 2.646212 2.682992 2.645887 2.685746 2.744669 2.722850 2.719298 2.808577 2.757136 2.642532 2.754188 2.720185 2.964374 3.059544 2.733131 2.969912 3.108326 3.876547 3.056863 3.913491 3.619979 5.202764 5.221448 57.394624 57.407150 57.408455 57.405220 57.408244 57.412658 57.411471 57.397510 57.380163 57.390969 57.383883 57.383984 57.377454 57.383621 57.387013 80.072950 80.072688 80.071675 105.846417 105.842663 8.990824424740D+02 PT6529.900S 2017-11-18T16:04:31.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|50 H 1S|2S|51 H 1S|2S 1.13230 0.85938 0.94252 0.88497 1.09611 1.15968 1.19651 0.29778 0.33095 0.38661 1.13241 0.85927 0.96642 0.83878 1.17735 1.09556 1.15209 0.38987 0.25096 0.39559 1.15952 0.83074 0.83815 0.78406 0.91648 0.89491 1.16308 0.09379 0.03647 0.36748 1.15931 0.83094 0.82969 0.72728 0.99454 0.93894 1.10982 0.17249 0.05638 0.31213 1.15949 0.83081 0.83598 0.76507 0.92219 0.88811 1.17468 0.10220 0.02987 0.38253 1.17435 0.81418 0.73337 0.61820 0.85212 0.86741 0.90727 0.09870 0.13952 0.16580 1.17434 0.81418 0.73272 0.62198 0.89390 0.81807 0.91840 0.10422 0.09321 0.17272 1.17431 0.81417 0.73030 0.65448 0.90616 0.79784 0.92840 0.11877 0.11621 0.16890 1.17432 0.81419 0.72940 0.65920 0.83978 0.87216 0.91946 0.09355 0.15118 0.17913 1.17438 0.81409 0.73521 0.62933 0.80906 0.93611 0.87163 0.03614 0.18174 0.15818 1.17436 0.81415 0.73357 0.63535 0.81282 0.93128 0.87658 0.03964 0.20312 0.16058 1.17443 0.81427 0.79823 0.14006 0.85001 0.84381 0.81035 0.07783 0.08120 0.12795 1.17435 0.81423 0.73357 0.61487 0.90354 0.81372 0.90486 0.12669 0.09031 0.13773 1.17435 0.81424 0.73343 0.61822 0.88056 0.84920 0.89266 0.16070 0.13493 0.12521 1.17445 0.81408 0.75060 0.63401 0.73215 0.98732 0.86159 0.03143 0.20746 0.12239 1.17433 0.81419 0.72932 0.52313 0.86274 0.87929 0.87716 0.03031 0.02376 0.10287 1.17422 0.81433 0.72759 0.67107 0.91065 0.91922 0.89199 0.19679 0.22624 0.17431 1.17421 0.81439 0.72727 0.66651 0.91676 0.92162 0.88940 0.21207 0.23060 0.14308 1.17422 0.81430 0.72503 0.69344 0.92963 0.87740 0.91810 0.22828 0.14089 0.22475 1.17423 0.81430 0.72625 0.68836 0.89663 0.90862 0.91468 0.18405 0.20887 0.21618 0.51292 0.28303 0.51317 0.27465 0.51375 0.28153 0.51231 0.27764 0.50935 0.27289 0.50499 0.25526 0.50456 0.25092 0.50976 0.26415 0.51495 0.28420 0.51246 0.27877 0.51715 0.27460 0.51318 0.27414 0.51552 0.28302 0.51612 0.29402 0.51457 0.26949 0.51509 0.27338 0.51696 0.27002 0.51061 0.25441 0.50856 0.27260 0.51434 0.27375 0.51645 0.26825 0.51018 0.25462 0.51270 0.26647 0.51548 0.26439 0.51627 0.25467 0.51471 0.27945 0.50909 0.22231 0.51636 0.27488 0.51603 0.26497 0.51412 0.26559 0.51467 0.27088 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286825 -0.258309 -0.084681 -0.131511 -0.090915 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0.87847 0.88867 0.91891 0.92426 0.92610 0.93174 0.93628 0.95459 0.95921 0.96636 0.98125 0.98465 1.00090 1.01296 1.02856 1.03691 1.04898 1.05216 1.06370 1.06966 1.07226 1.08305 1.08694 1.09443 1.10166 1.10904 1.12024 1.13120 1.13791 1.14638 1.15179 1.15886 1.16071 1.18510 1.18975 1.19560 1.21704 1.22696 1.24853 1.25380 1.27629 1.31702 1.34419 1.37159 1.38316 1.42549 1.48616 1.50327 1.51783 1.57849 1.70959 1.76401 22.37971 22.47968 22.49043 22.51631 22.55911 22.56951 22.57731 22.60195 22.61655 22.63589 22.63696 22.64663 22.66329 22.66971 22.67130 31.50589 31.54273 31.54428 41.54129 41.57088 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 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-0.04291 -0.05438 -0.02020 0.00325 0.00042 -0.01260 0.08896 -0.00075 0.09883 -0.06830 0.00496 0.02276 0.01387 0.02115 0.01238 0.00365 -0.00078 0.00068 -0.00723 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 50 H 1S 2S 51 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|50 H 1S|2S|51 H 1S|2S 1.13235 0.85938 0.94219 0.90493 1.02444 1.14407 1.25854 0.24809 0.35354 0.45489 1.13250 0.85921 0.96924 0.85970 1.22922 1.04948 1.10833 0.41705 0.26402 0.42278 1.15941 0.83087 0.83082 0.75756 0.89998 0.90398 1.20227 0.06861 0.03237 0.39669 1.15913 0.83118 0.81681 0.67428 0.96950 0.95687 1.17097 0.11376 0.06914 0.38009 1.15935 0.83098 0.82574 0.73718 0.89622 0.91586 1.20764 0.06428 0.06205 0.38879 1.17434 0.81418 0.73249 0.62088 0.85156 0.87709 0.90240 0.05683 0.14123 0.17666 1.17432 0.81419 0.73173 0.62686 0.89287 0.82122 0.92222 0.06909 0.08679 0.18636 1.17429 0.81419 0.73182 0.64253 0.90961 0.79206 0.94344 0.09480 0.09778 0.18986 1.17429 0.81419 0.73095 0.64532 0.84684 0.87834 0.92053 0.06590 0.14231 0.18374 1.17436 0.81412 0.73476 0.61621 0.79589 0.93126 0.89462 0.02116 0.17663 0.18118 1.17434 0.81417 0.73189 0.63760 0.80236 0.91740 0.90819 0.02593 0.17651 0.19170 1.17450 0.81438 0.79704 0.13760 0.84649 0.83293 0.79370 0.07543 0.07647 0.14825 1.17435 0.81426 0.73306 0.61251 0.90310 0.82859 0.89180 0.10656 0.08840 0.16002 1.17436 0.81426 0.73341 0.62213 0.88596 0.84677 0.88814 0.16505 0.12756 0.13067 1.17445 0.81410 0.74674 0.62823 0.67986 0.98132 0.91275 0.01714 0.17507 0.14760 1.17435 0.81421 0.72924 0.52621 0.85105 0.90488 0.85316 0.02144 0.14505 0.02295 1.17425 0.81435 0.72556 0.68458 0.88964 0.90675 0.91084 0.16880 0.21449 0.21114 1.17426 0.81441 0.72579 0.67741 0.91209 0.90720 0.88504 0.22216 0.21973 0.14914 1.17425 0.81434 0.72492 0.69562 0.92318 0.90889 0.87276 0.22757 0.19664 0.15351 1.17426 0.81435 0.72433 0.69449 0.86966 0.91914 0.91281 0.14702 0.22792 0.21464 0.50958 0.30276 0.51520 0.27217 0.51713 0.27410 0.50913 0.30023 0.51189 0.27376 0.50925 0.23861 0.50724 0.24028 0.51204 0.26845 0.51694 0.27811 0.51058 0.29470 0.51875 0.27254 0.51125 0.28702 0.51836 0.27814 0.51322 0.30240 0.51689 0.26944 0.51777 0.26299 0.51650 0.27468 0.50637 0.25851 0.51542 0.27867 0.50973 0.27938 0.51264 0.27243 0.50846 0.26290 0.50891 0.27538 0.51180 0.26800 0.51184 0.26488 0.50887 0.27442 0.51131 0.26066 0.51128 0.28100 0.51110 0.27767 0.51043 0.27041 0.50933 0.27790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.322392 -0.311532 -0.082562 -0.141744 -0.088097 -0.347670 -0.325652 -0.390387 -0.402408 -0.340194 -0.380098 0.303216 -0.312649 -0.388311 -0.277263 -0.042522 -0.700404 -0.687221 -0.691698 -0.698616 0.187656 0.212632 0.208772 0.190637 0.214352 0.252143 0.252482 0.219509 0.204950 0.194718 0.208716 0.201738 0.203500 0.184377 0.213672 0.219243 0.208824 0.235120 0.205906 0.210892 0.214922 0.228640 0.215707 0.220197 0.223273 0.216713 0.228030 0.207722 0.211224 0.219164 0.212774 0.00000 -6.83394930e-01 -7.29076724e-01 -1.11515985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7370 -1.8531 -0.2834 2.5557 -115.8629 -125.2033 -126.4561 -10.5837 3.4046 -0.5687 6.6446 -2.6959 -3.9487 -10.5837 3.4046 -0.5687 41.2712 35.2232 1.5204 -19.0305 -14.5931 -4.4213 24.3848 15.5230 -1.1595 -5.8735 -14888.4709 -1080.1161 -512.7653 -43.6982 78.2047 130.2457 71.1362 -6.3867 72.0964 -2797.8528 -2728.0256 -269.6373 54.9506 -13.6304 42.1026 0 -903.6800353 7.988E-9 2.169E-5 4.9400606,-2.0043259,-2.9357347,-7.8687566,2.531202,-0.4228442 C01 [X(C15H31N3O2)] -0.6833949 -0.7290767 -0.111516 @ -0.000024225 0.000002981 0.000037579 -0.000024774 -0.000085943 0.000018729 -0.000004733 -0.000011778 0.000039290 -0.000049165 -0.000021946 -0.000029147 -0.000039572 0.000010885 -0.000040667 -0.000024149 0.000014628 -0.000029528 0.000000721 -0.000028820 -0.000012917 -0.000020900 0.000018292 0.000008866 -0.000006212 -0.000005651 0.000021144 0.000031775 0.000008034 0.000012992 -0.000031775 -0.000005893 0.000005514 0.000142217 0.000081362 -0.000002901 0.000028035 0.000009545 0.000016136 0.000016454 0.000004138 0.000013822 0.000010325 -0.000002103 0.000002166 -0.000061122 0.000015822 -0.000061398 0.000005847 -0.000017854 -0.000014204 -0.000006242 -0.000006712 0.000009408 0.000005434 0.000025098 0.000056604 0.000020147 0.000001297 0.000032023 0.000001160 0.000002170 -0.000008877 -0.000001896 -0.000005811 -0.000002075 0.000014996 0.000004057 0.000004676 0.000000753 0.000001314 0.000004300 -0.000005539 0.000003556 0.000001007 0.000002614 0.000003787 -0.000002015 0.000007917 -0.000002656 -0.000004115 -0.000003725 0.000005740 -0.000000780 -0.000002477 0.000002174 -0.000008869 -0.000006092 -0.000004853 -0.000003841 0.000004811 -0.000003773 -0.000005555 0.000004698 -0.000003218 0.000008200 0.000010979 0.000000750 -0.000000461 -0.000006676 -0.000001009 -0.000008125 -0.000000615 -0.000004775 0.000004901 -0.000000185 -0.000007666 0.000003855 -0.000016360 0.000007919 -0.000006251 0.000012674 0.000013230 -0.000013492 0.000018959 0.000004708 -0.000010727 0.000000641 -0.000000261 -0.000001589 0.000003760 0.000009611 -0.000002589 -0.000005080 -0.000004887 0.000002614 -0.000000124 0.000002326 0.000000724 -0.000001877 -0.000006656 -0.000001301 0.000004129 -0.000005181 0.000001243 -0.000000856 -0.000003751 -0.000004675 -0.000012701 -0.000016472 -0.000009430 0.000004208 -0.000000195 -0.000017774 -0.000002322 -0.000002725 -0.000002750 0.000010181 -0.000004264 0.000000229 -0.000004041 0.000011428 0.000000030 254.17939999999987 AuxInfo=1/0/N:17,18,19,20,13,14,11,10,6,7,8,9,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:15.3,19.1/rA:51OO1NNNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s13;s14;s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000212391 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C15H31N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,11,10,6,7,8,9,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:15.3,19.1/rA:51OO1NNNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s13;s14;s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22890.inp" -scrdir="/scratch/" chk=000212391-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212391 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000332 0.000074 0.071159 0.024225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.4153940334 262 604 262 79 79 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 51 51 51 1.00e+00 60 F C15H31N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:17,18,19,20,13,14,11,10,6,7,8,9,15,16,12,5,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)(11,12)/CRV:15.3,19.1/rA:51OO1NNNCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s5s10;s1s2s4;s5;s5;s1;s15;s13;s14;s16;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1151144 0.0874654 0.0841006 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= 16653 NPrTT= 82323 LenC2= 12980 LenP2D= 39681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.39D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 243 243 244 245 245 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -903.211129377547 -903.203804171404 0.007325206143 -903.503157086144 -0.299352914740 -903.426751222803 0.076405863341 -903.644975822363 -0.218224599560 -903.678921450170 -0.033945627807 -903.679593135894 -0.000671685724 -903.679792717502 -0.000199581608 -903.679834791878 -0.000042074375 -903.679837455799 -0.000002663921 -903.679865305926 -0.000027850127 -903.679867044816 -0.000001738890 -903.679866910213 0.000000134603 -903.679867101444 -0.000000191231 -903.679867117380 -0.000000015936 -903.679867118004 -0.000000000624 -903.679867118041 -0.000000000036 -903.679867118107 -0.000000000066 -903.679867118 18 8.990833298135e+02 -5.317274347415e+03 1.908095756450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228172 IEndB= 228172 NGot= 402653184 MDV= 402510559 LenX= 402510559 LenY= 402441474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 2.03D+02 6.15D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.50D+01 2.58D+00. 153 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.06D-01 3.24D-02. 153 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 3.31D-05 3.75D-04. 64 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.58D-09 2.53D-06. 4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 5.88D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 680 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.619 1.928 176.435 6.549 -0.936 151.052 324.061 -5.939 306.524 16.151 -11.947 256.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5309.600S 2017-11-18T16:26:50.000+01:00 -18.78516 -18.72955 -14.02664 -13.99117 -13.98099 -10.02945 -9.93818 -9.92882 -9.92739 -9.92245 -9.92129 -9.91523 -9.91512 -9.91371 -9.91340 -9.90220 -9.88364 -9.88129 -9.88121 -9.87386 -0.98989 -0.90938 -0.86912 -0.83455 -0.82351 -0.72545 -0.69963 -0.69006 -0.68063 -0.65943 -0.62843 -0.61019 -0.60816 -0.58571 -0.56868 -0.55786 -0.53186 -0.50370 -0.49375 -0.48433 -0.47495 -0.43594 -0.42872 -0.42533 -0.42107 -0.41614 -0.41147 -0.40332 -0.39545 -0.38890 -0.38603 -0.38301 -0.36857 -0.36499 -0.36183 -0.35401 -0.35101 -0.33843 -0.33667 -0.33120 -0.32800 -0.32661 -0.32148 -0.31562 -0.31404 -0.30682 -0.30262 -0.29881 -0.29778 -0.29373 -0.28966 -0.28904 -0.27990 -0.27149 -0.23143 -0.21505 -0.19968 -0.16777 -0.15369 0.00647 0.05264 0.07440 0.07809 0.08332 0.08752 0.08975 0.09605 0.10382 0.10705 0.11217 0.11702 0.11780 0.12276 0.12471 0.12937 0.13367 0.13534 0.13732 0.14097 0.14377 0.15391 0.15483 0.15608 0.15881 0.16434 0.16536 0.16736 0.16990 0.17495 0.17940 0.18071 0.18259 0.18399 0.18950 0.19070 0.19875 0.19924 0.20096 0.20187 0.20645 0.21389 0.21658 0.21839 0.22517 0.22733 0.23255 0.24171 0.24553 0.25055 0.25806 0.26441 0.27181 0.27640 0.27771 0.28530 0.29254 0.29990 0.30080 0.31224 0.31573 0.32043 0.32635 0.33415 0.34079 0.34229 0.34630 0.35095 0.35775 0.36383 0.36671 0.37564 0.38000 0.38113 0.38581 0.39495 0.40980 0.41858 0.42535 0.43284 0.43621 0.44664 0.44997 0.46275 0.46416 0.47375 0.47516 0.48564 0.49339 0.50141 0.51437 0.52780 0.53890 0.54271 0.56021 0.57193 0.63891 0.65403 0.67821 0.69263 0.72592 0.75256 0.77488 0.78103 0.79657 0.81104 0.82761 0.84694 0.85744 0.86589 0.87428 0.87850 0.88868 0.91891 0.92429 0.92612 0.93175 0.93630 0.95459 0.95921 0.96636 0.98127 0.98466 1.00090 1.01296 1.02857 1.03691 1.04897 1.05217 1.06371 1.06965 1.07226 1.08306 1.08695 1.09443 1.10167 1.10905 1.12024 1.13120 1.13791 1.14638 1.15180 1.15886 1.16070 1.18511 1.18976 1.19561 1.21704 1.22696 1.24853 1.25380 1.27631 1.31704 1.34421 1.37158 1.38319 1.42551 1.48620 1.50328 1.51785 1.57849 1.70956 1.76399 22.37970 22.47969 22.49044 22.51632 22.55911 22.56952 22.57731 22.60196 22.61656 22.63590 22.63697 22.64664 22.66330 22.66972 22.67132 31.50589 31.54274 31.54431 41.54130 41.57087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.322373 -0.311548 -0.082486 -0.141817 -0.087855 -0.347340 -0.325796 -0.390553 -0.402199 -0.340334 -0.380063 0.303295 -0.312695 -0.388405 -0.277142 -0.042361 -0.700426 -0.687204 -0.691763 -0.698612 0.187578 0.212567 0.208765 0.190605 0.214301 0.252131 0.252456 0.219439 0.204954 0.194747 0.208696 0.201712 0.203494 0.184360 0.213687 0.219252 0.208774 0.235070 0.205888 0.210896 0.214930 0.228623 0.215698 0.220197 0.223283 0.216712 0.228031 0.207720 0.211222 0.219136 0.212754 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 O O N N N C C C C C C C C C C C C C C C -0.322373 -0.311548 -0.082486 -0.141817 -0.087855 0.052806 0.073575 0.075880 0.069696 0.059366 0.030345 0.303295 0.075160 0.044533 0.166702 0.163526 -0.045977 -0.028027 -0.039301 -0.055499 0.00000 6.68287659e-01 -6.99357337e-01 2.74481190e-01 2.59619341e+02 1.92830809e+00 1.76435486e+02 6.54873284e+00 -9.36220208e-01 1.51051596e+02 -20.1108 -13.4748 -4.5737 -0.0009 -0.0003 0.0012 5.0426 15.2413 22.9363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8423 10.5333 22.4988 27.0490 42.5739 51.1437 58.2965 63.1282 87.4765 99.0749 110.9592 151.9795 167.8028 195.3958 200.6666 219.6890 222.9361 228.4188 241.6068 255.2883 266.6370 280.3453 290.5750 314.3812 337.9024 351.0426 370.7343 403.5707 409.8259 412.8354 431.6629 466.3661 492.8184 504.4868 561.8173 574.3756 627.5117 685.2011 731.4582 747.7289 771.4415 776.1810 786.8336 806.2825 812.2294 841.1093 889.1068 894.9837 917.4240 920.7769 944.2633 954.4592 964.1962 972.1649 997.4380 1004.0256 1035.2136 1051.4086 1055.0896 1061.8398 1063.1417 1075.2380 1081.9303 1099.9284 1114.6273 1130.2757 1133.4728 1139.6589 1167.9732 1172.3537 1186.0916 1198.6793 1202.4537 1215.1872 1225.2076 1246.8645 1254.7387 1270.3582 1277.9146 1284.5719 1293.7333 1296.2675 1317.4963 1332.5923 1334.8569 1340.7088 1345.4171 1348.3157 1352.6612 1366.3645 1367.5689 1374.9957 1378.4598 1378.5326 1384.3764 1391.9096 1395.1493 1412.4377 1453.2893 1457.2416 1457.5621 1460.3095 1462.0981 1465.2224 1467.3704 1468.8471 1470.0270 1471.2460 1474.3312 1478.9820 1481.2172 1482.2356 1489.2147 1489.5485 1496.8323 1642.6594 2849.9868 2856.4199 2857.2700 2879.7510 2901.3051 2970.5056 2974.9130 2977.2790 2978.7726 2979.9577 2981.7309 2983.3029 2988.6363 3005.1564 3012.9875 3016.2212 3033.2088 3036.3465 3040.3063 3051.4953 3062.5495 3071.3696 3072.2684 3075.6460 3076.4603 3080.1229 3080.6100 3083.1497 3088.4266 3096.0641 3118.4076 3.5445 3.6208 3.6105 3.1900 3.5150 2.6891 2.8598 3.3041 3.2838 5.3608 2.6270 2.2467 1.9107 2.2236 1.1493 2.4127 1.1255 1.9236 1.5222 2.0984 1.9348 1.9298 2.8338 2.4020 2.5313 3.9722 2.7394 2.2596 1.9615 2.0630 3.5658 2.7562 2.8960 2.6266 4.9354 3.6709 2.2583 11.4139 3.0118 4.5510 1.1439 2.5795 1.2257 1.2962 2.6248 1.5607 2.8977 2.0082 1.4554 1.2518 1.9960 1.9889 1.6132 2.5108 2.7352 3.4710 2.5438 1.8934 2.1074 2.0849 2.2266 2.5731 2.1746 2.3614 1.7678 2.4345 2.2993 2.7305 1.9058 2.0973 1.8278 1.1213 1.9513 2.0582 2.3284 1.4748 1.1941 1.3217 1.2743 1.3322 1.3344 1.3374 1.3374 1.2929 1.2955 1.2394 1.3768 1.3593 1.3503 1.3942 1.3664 1.3643 1.2164 1.2215 1.2471 1.4201 1.2535 2.3489 1.0761 1.0656 1.0815 1.0867 1.0852 1.0870 1.0514 1.0515 1.0755 1.0828 1.0648 1.0598 1.0545 1.0528 1.0800 1.0531 1.0770 9.1603 1.0713 1.0715 1.0701 1.0695 1.0688 1.0356 1.0691 1.0351 1.0363 1.0671 1.0839 1.0382 1.0588 1.0568 1.0869 1.0866 1.0917 1.0965 1.0951 1.0888 1.1003 1.1011 1.0989 1.1017 1.0992 1.1007 1.1024 1.1010 1.1005 1.0950 1.0930 0.0000 0.0002 0.0011 0.0014 0.0038 0.0041 0.0057 0.0078 0.0148 0.0310 0.0191 0.0306 0.0317 0.0500 0.0273 0.0686 0.0330 0.0591 0.0524 0.0806 0.0810 0.0894 0.1410 0.1399 0.1703 0.2884 0.2218 0.2168 0.1941 0.2072 0.3915 0.3532 0.4144 0.3939 0.9178 0.7135 0.5239 3.1573 0.9494 1.4992 0.4011 0.9156 0.4471 0.4965 1.0202 0.6505 1.3496 0.9477 0.7217 0.6253 1.0486 1.0675 0.8836 1.3981 1.6033 2.0615 1.6062 1.2332 1.3822 1.3850 1.4827 1.7527 1.4998 1.6833 1.2940 1.8324 1.7405 2.0895 1.5318 1.6983 1.5150 0.9493 1.6623 1.7907 2.0593 1.3509 1.1076 1.2567 1.2261 1.2952 1.3159 1.3240 1.3678 1.3527 1.3600 1.3126 1.4684 1.4560 1.4556 1.5336 1.5057 1.5198 1.3618 1.3676 1.4081 1.6210 1.4375 2.7609 1.3390 1.3332 1.3538 1.3653 1.3668 1.3749 1.3339 1.3366 1.3694 1.3809 1.3637 1.3659 1.3631 1.3627 1.4112 1.3767 1.4217 14.5632 5.1269 5.1511 5.1472 5.2256 5.3008 5.3837 5.5749 5.4061 5.4178 5.5831 5.6775 5.4442 5.5719 5.6232 5.8133 5.8246 5.9175 5.9561 5.9638 5.9733 6.0803 6.1199 6.1111 6.1402 6.1294 6.1523 6.1639 6.1661 6.1844 6.1843 6.2625 0.0761 0.4447 0.0711 0.1651 0.4735 0.3080 0.1947 0.9382 0.7553 1.8870 0.1793 0.5136 3.1859 0.3449 0.1660 3.6760 0.0731 2.5504 1.6677 1.9850 0.6037 0.8003 3.7012 5.8448 6.8977 24.3842 1.4472 2.6918 2.1721 1.6264 2.2233 1.5779 10.6434 7.6589 4.2845 1.5299 1.0175 18.0390 9.6569 21.0703 6.0763 0.9984 2.8563 7.3610 4.4073 0.5358 6.6309 3.9669 8.7719 15.0099 2.4660 10.6721 8.0890 11.6243 153.4635 79.3543 32.4924 40.5709 28.1431 6.7751 79.7033 34.4682 26.3613 29.0279 28.3197 96.1249 2.5698 50.2335 6.2984 18.7777 2.4371 3.5018 46.3264 178.5074 138.8894 13.8014 0.2232 9.7244 37.4087 39.9242 0.1363 7.3244 16.0880 1.0992 1.6192 7.0483 3.1467 9.0803 5.4117 5.3043 6.1757 0.7889 1.9196 40.1212 22.7481 1.3865 31.6701 156.1857 4.7319 6.2767 15.2531 9.9754 9.9034 22.7744 9.0987 5.2935 19.2780 17.5420 6.6043 7.6418 1.4700 11.5668 14.2157 26.8838 1.0640 414.8213 44.5110 134.1182 28.4978 61.6948 130.1749 37.5998 26.5967 27.8552 15.9079 71.5967 15.9292 26.5970 48.4437 51.5345 22.2605 2.2140 7.3609 23.9027 81.5663 46.2625 26.6166 3.7147 45.3606 59.7214 72.4903 53.3124 39.7347 51.7509 43.8143 5.9425 5.0163 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.00 0.06 0.03 -0.01 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