Gaussian 09 GINC-KIMIK2030 CBGUSER 000227803 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:19,14,12,10,8,6,4,5,7,9,11,13,16,17,18,15,21,20,3,2,1/CRV:13.3,14.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s15s16;s15;s14;s1s2s15;s1s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4097.inp" -scrdir="/scratch/" chk=000227803.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227803 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 18 18 18 19 19 19 20 21 20 21 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 16 40 41 19 42 43 17 18 20 44 17 45 46 21 47 48 49 50 51 1.42 1.4141 1.1904 1.1925 1.5347 1.5347 1.1072 1.1071 1.5346 1.1071 1.1072 1.5347 1.1071 1.107 1.5347 1.1071 1.1075 1.5347 1.1071 1.1071 1.5341 1.1075 1.1071 1.5345 1.1071 1.107 1.5366 1.1072 1.1085 1.5352 1.1069 1.1069 1.498 1.1117 1.1096 1.5271 1.1076 1.1076 1.4997 1.5375 1.5334 1.1201 1.3369 1.0928 1.0906 1.5107 1.1083 1.1103 1.0959 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 16 16 40 12 12 12 19 19 42 17 17 17 18 18 20 13 13 17 15 15 16 15 15 15 21 21 47 14 14 14 49 49 50 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 16 40 41 40 41 41 19 42 43 42 43 43 18 20 44 20 44 44 17 45 45 16 46 46 21 47 48 47 48 48 49 50 51 50 51 51 2 15 15 3 18 18 111.4094 111.431 109.8818 109.9085 109.8422 109.8547 105.7674 111.3999 109.8456 109.8203 109.9268 109.8964 105.7997 111.425 109.8806 109.8968 109.8418 109.8542 105.7884 111.4057 109.8466 109.8275 109.9586 109.8906 105.7576 111.4459 109.88 109.8935 109.8447 109.8521 105.7686 111.295 109.7621 109.8389 109.9602 110.0175 105.822 111.4324 109.864 109.8725 109.8592 109.8676 105.7908 111.3309 109.9076 109.9508 110.1161 109.5835 105.8037 111.4961 109.9691 109.96 109.779 109.7737 105.7004 111.1941 109.9932 109.6283 108.9892 111.5287 105.3405 111.7153 109.861 109.8553 109.7053 109.7006 105.8338 113.0287 109.6788 110.9595 104.4986 110.3521 108.0188 123.2154 114.8129 121.9715 122.7774 115.058 122.1611 106.1067 112.2912 112.5911 110.5838 110.5169 104.8424 111.6081 111.6149 111.19 107.362 107.4143 107.4221 118.464 108.8821 132.6449 118.9418 109.0589 131.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 21 21 20 20 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 12 12 12 42 42 42 43 43 43 18 18 20 20 44 44 17 17 17 20 20 20 44 44 44 17 17 18 18 44 44 13 13 45 45 15 15 47 47 48 48 1 1 1 1 4 4 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 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 21 21 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 21 2 15 3 18 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 16 40 41 16 40 41 16 40 41 19 42 43 19 42 43 19 42 43 17 45 17 45 17 45 49 50 51 49 50 51 49 50 51 16 46 16 46 16 46 21 47 48 21 47 48 21 47 48 1 2 1 2 1 2 15 46 15 46 1 3 1 3 1 3 -178.3277 0.7162 -179.5583 0.6826 179.9561 57.9092 -58.053 -58.0586 179.8946 63.9324 57.9364 -64.1104 179.9274 179.9848 58.0047 -58.0082 57.9765 -64.0036 179.9835 -57.9644 -179.9445 64.0425 179.9595 -57.9489 57.9671 -58.0407 64.051 179.967 58.0125 -179.8958 -63.9798 179.9862 -58.0164 57.9702 -58.0113 63.9861 179.9728 57.9546 179.952 -64.0614 179.9531 -58.0852 57.8665 57.9262 179.8879 -64.1604 -58.091 63.8706 179.8224 179.9773 57.9817 -58.0105 57.9595 -64.0361 179.9717 -57.9828 -179.9784 64.0294 179.9037 -57.8133 58.2653 58.057 -179.6599 -63.5813 -58.1131 64.17 -179.7515 179.9755 57.9662 -58.0281 -58.0261 179.9646 63.9703 57.9605 -64.0488 179.9568 179.9536 59.126 -56.2557 57.791 -63.0366 -178.4183 -58.1947 -179.0223 65.596 179.9834 -58.0279 58.0047 -57.8976 64.0912 -179.8763 57.8795 179.8683 -64.0992 130.4889 -49.6818 -108.0949 71.7345 7.7867 -172.3839 -60.0781 60.0664 -179.9986 177.8436 -62.0118 57.9231 61.9895 -177.866 -57.931 -132.4661 48.1987 111.3709 -67.9644 -7.8899 172.7749 -117.1111 121.9665 3.9043 2.0889 -118.8334 123.1044 117.9824 -2.9399 -121.0021 119.6799 -61.4629 -1.7601 177.0971 -119.2679 59.5893 179.662 -1.0494 -0.1554 179.1332 -1.7727 178.5109 120.245 -59.4714 -124.1159 56.1677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 306 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= 17391 NPrTT= 86436 LenC2= 11296 LenP2D= 34801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.15D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00194 0.00224 0.00254 0.00300 0.00306 0.00307 0.00308 0.00309 0.00310 0.00314 0.00369 0.00409 0.00426 0.00951 0.01662 0.01724 0.02133 0.02889 0.03355 0.03406 0.03408 0.03409 0.03411 0.03415 0.03427 0.03465 0.03471 0.03479 0.03642 0.04100 0.04161 0.04519 0.04765 0.04769 0.04769 0.04769 0.04770 0.04774 0.04780 0.04781 0.04807 0.04838 0.05163 0.05432 0.05480 0.05508 0.05562 0.06761 0.08316 0.08388 0.08408 0.08425 0.08427 0.08433 0.08435 0.08436 0.08438 0.08446 0.08767 0.09338 0.10156 0.12204 0.12246 0.12264 0.12275 0.12282 0.12284 0.12287 0.12291 0.12308 0.12341 0.12771 0.14626 0.15443 0.15999 0.16005 0.16021 0.16027 0.20674 0.21221 0.21887 0.21902 0.21906 0.21908 0.21909 0.21910 0.21912 0.21918 0.21951 0.22042 0.22749 0.22914 0.24361 0.24974 0.26182 0.28308 0.28636 0.28745 0.28955 0.28987 0.28994 0.28996 0.28996 0.29012 0.29026 0.29085 0.29618 0.30794 0.31297 0.31663 0.32327 0.32403 0.32476 0.32622 0.32680 0.32777 0.32855 0.32858 0.32868 0.32870 0.32892 0.32899 0.32901 0.32904 0.32906 0.32908 0.32910 0.32911 0.32912 0.32915 0.32917 0.32924 0.32927 0.32965 0.33139 0.33617 0.34138 0.34179 0.34383 0.34529 0.34709 0.40574 0.41779 0.58352 0.98510 1.09193 RFO step: Lambda=-8.43648650D-09. 1 2 3 0.00133623 0.00000107 0.00000000 0.00000073 0.00000053 0.00000053 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 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 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 D139 D140 2.74021 2.73212 2.32426 2.32783 2.92027 2.92040 2.09793 2.09811 2.92051 2.09820 2.09801 2.92030 2.09815 2.09822 2.92018 2.09795 2.09740 2.92069 2.09806 2.09815 2.91960 2.09764 2.09845 2.92033 2.09827 2.09828 2.93644 2.09696 2.09361 2.92154 2.09825 2.09819 2.85519 2.09884 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2.92155 2.09825 2.09819 2.85521 2.09885 2.09262 2.91791 2.09637 2.09628 2.86004 2.92917 2.92096 2.09434 2.56448 2.08419 2.07936 2.88409 2.08099 2.08977 2.09100 2.09105 2.08946 1.92148 1.97832 1.90665 1.90741 1.90735 1.90624 1.85375 1.97749 1.90708 1.90649 1.90663 1.90797 1.85412 1.97869 1.90724 1.90656 1.90651 1.90688 1.85380 1.97729 1.90586 1.90808 1.90761 1.90704 1.85390 1.97840 1.90671 1.90742 1.90701 1.90650 1.85365 1.97344 1.90700 1.90821 1.90922 1.90739 1.85481 1.97934 1.90675 1.90663 1.90656 1.90667 1.85369 1.96710 1.90784 1.91792 1.90788 1.90305 1.85677 1.97821 1.90858 1.90811 1.90562 1.90558 1.85361 1.96261 1.88936 1.91238 1.91082 1.92121 1.86460 1.97258 1.90492 1.90450 1.91177 1.91213 1.85415 2.01707 1.96921 1.89654 1.81309 1.91758 1.84165 2.18706 2.02279 2.07301 2.16730 2.02491 2.09093 1.85042 1.98904 1.94384 1.92156 1.88882 1.86856 1.93692 1.93679 1.94729 1.87752 1.88128 1.88122 2.11319 1.90295 2.26685 2.11643 1.89776 2.26880 3.05850 -0.10257 3.09116 -0.06983 3.11922 0.98902 -1.03249 -1.03260 3.12039 1.09888 0.98873 -1.14147 3.12021 3.12749 0.99651 -1.02474 0.99651 -1.13447 3.12747 -1.02456 3.12765 1.10640 3.12367 -1.02909 0.99236 -1.02907 1.10136 3.12280 0.99301 3.12344 -1.13830 3.12851 -1.02364 0.99762 -1.02330 1.10774 3.12900 0.99773 3.12876 -1.13316 3.11015 -1.04233 0.98092 0.98070 3.11141 -1.14853 -1.04115 1.08956 3.11281 3.13300 1.00188 -1.01901 1.00213 -1.12899 3.13331 -1.01879 3.13328 1.11239 3.12219 -1.03568 0.99588 0.99273 3.11804 -1.13358 -1.03130 1.09401 3.12558 3.13672 1.00625 -1.01638 -1.01524 3.13747 1.11484 1.00557 -1.12491 3.13564 3.07352 0.96027 -1.06712 0.94823 -1.16502 3.09078 -1.07497 3.09496 1.06757 3.13845 -1.01284 1.00640 -1.01262 1.11928 3.13852 1.00696 3.13886 -1.12509 2.06973 -1.04425 -2.11254 1.05666 -0.06784 3.10136 -1.04191 1.04471 -3.14028 3.11322 -1.08334 1.01486 1.08586 -3.11071 -1.01250 -2.15532 0.99695 2.04501 -1.08591 0.00903 -3.12189 -2.42564 1.74125 -0.37489 -0.25893 -2.37523 1.79182 1.70423 -0.41207 -2.52821 2.42341 -0.73991 0.22601 -2.93732 -1.79148 1.32838 -3.12158 0.00896 -0.00832 3.12222 0.21108 -2.95216 2.37027 -0.79297 -1.87608 1.24386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.007889 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.630343e-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 R50 R51 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 18 18 18 19 19 19 20 21 20 21 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 16 40 41 19 42 43 17 18 20 44 17 45 46 21 47 48 49 50 51 1.4501 1.4458 1.2299 1.2318 1.5453 1.5454 1.1102 1.1103 1.5455 1.1103 1.1102 1.5454 1.1103 1.1103 1.5453 1.1102 1.1099 1.5456 1.1102 1.1103 1.545 1.11 1.1105 1.5454 1.1104 1.1104 1.5539 1.1097 1.1079 1.546 1.1103 1.1103 1.5109 1.1107 1.1074 1.5441 1.1094 1.1093 1.5134 1.55 1.5457 1.1083 1.3571 1.1029 1.1004 1.5262 1.1012 1.1059 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 16 16 40 12 12 12 19 19 42 17 17 17 18 18 20 13 13 17 15 15 16 15 15 15 21 21 47 14 14 14 49 49 50 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 16 40 41 40 41 41 19 42 43 42 43 43 18 20 44 20 44 44 17 45 45 16 46 46 21 47 48 47 48 48 49 50 51 50 51 51 2 15 15 3 18 18 110.0934 113.3496 109.2433 109.2861 109.2824 109.2199 106.2116 113.3013 109.2676 109.2339 109.2424 109.3186 106.2335 113.3701 109.2766 109.2385 109.2349 109.2568 106.2148 113.291 109.1976 109.3245 109.2967 109.2666 106.2206 113.3538 109.2463 109.2876 109.263 109.2351 106.2063 113.069 109.2638 109.3319 109.3906 109.2858 106.2731 113.4079 109.2479 109.2426 109.2373 109.2443 106.2088 112.7061 109.3116 109.8892 109.3136 109.0356 106.3854 113.3425 109.3541 109.3257 109.1849 109.1813 106.2039 112.4452 108.2509 109.5713 109.4867 110.0773 106.8353 113.0208 109.1443 109.12 109.5362 109.5572 106.2348 115.5765 112.8282 108.6658 103.881 109.8672 105.511 125.3086 115.8997 118.7735 124.1784 116.0184 119.8003 106.0204 113.9643 111.374 110.0975 108.2189 107.0621 110.9768 110.9703 111.5711 107.574 107.7901 107.7861 121.078 109.0283 129.8821 121.2647 108.7336 129.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D138 D139 21 21 20 20 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 12 12 12 42 42 42 43 43 43 18 18 20 20 44 44 17 17 17 20 20 20 44 44 44 17 17 18 18 44 44 13 13 45 45 15 15 47 47 48 1 1 1 1 4 4 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 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 20 20 21 21 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 2 15 3 18 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 16 40 41 16 40 41 16 40 41 19 42 43 19 42 43 19 42 43 17 45 17 45 17 45 49 50 51 49 50 51 49 50 51 16 46 16 46 16 46 21 47 48 21 47 48 21 47 48 1 2 1 2 1 2 15 46 15 46 1 3 1 3 1 175.2427 -5.8772 177.1022 -4.0096 178.731 56.6797 -59.1443 -59.151 178.7977 62.9736 56.6623 -65.389 178.787 179.1945 57.0993 -58.7099 57.0983 -64.9969 179.1939 -58.6999 179.2049 63.3957 179.0001 -58.9368 56.8833 -58.9345 63.1286 178.9487 56.9226 178.9858 -65.1941 179.2597 -58.6422 57.1674 -58.6219 63.4762 179.2858 57.1743 179.2724 -64.918 178.2264 -59.693 56.2311 56.2185 178.2991 -65.7768 -59.6246 62.456 178.3801 179.4993 57.3961 -58.3924 57.4105 -64.6927 179.5189 -58.3791 179.5177 63.7292 178.9305 -59.2982 57.1029 56.921 178.6922 -64.9067 -59.0483 62.723 179.1241 179.7259 57.6574 -58.2309 -58.165 179.7665 63.8783 57.6185 -64.45 179.6618 176.1145 55.0318 -61.1296 54.3443 -66.7384 177.1003 -61.5765 177.3409 61.1795 179.8152 -58.0365 57.6577 -58.0221 64.1262 179.8204 57.6915 179.8398 -64.4661 118.5613 -59.8588 -121.0667 60.5133 -3.9096 177.6704 -59.6952 59.8593 -179.9227 178.3764 -62.0692 58.1488 62.2172 -178.2283 -58.0103 -123.6119 57.0095 117.0447 -62.3338 0.3998 -178.9788 -138.997 99.7477 -21.5014 -14.8489 -136.1042 102.6467 97.621 -23.6342 -144.8833 138.8685 -42.3815 12.958 -168.292 -102.629 76.121 -178.8372 0.5193 -0.4586 178.8978 12.108 -169.1324 135.8214 -45.419 -107.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:19,14,12,10,8,6,4,5,7,9,11,13,16,17,18,15,21,20,3,2,1/CRV:13.3,14.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s15s16;s15;s14;s1s2s15;s1s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3752673 0.0403842 0.0397928 -9.95534 -9.94639 -9.92134 -9.91834 -9.90476 -9.89562 -9.89001 -9.88587 -9.88366 -9.88227 -9.88186 -9.88087 -9.88011 -9.87972 -9.87960 -9.87193 -1.06608 -1.02353 -0.97291 -0.78809 -0.74707 -0.73339 -0.72145 -0.70456 -0.68466 -0.66389 -0.64315 -0.61791 -0.59349 -0.57790 -0.54899 -0.52964 -0.52578 -0.52240 -0.51655 -0.50948 -0.50669 -0.47226 -0.44053 -0.43703 -0.43434 -0.42592 -0.41699 -0.40818 -0.40511 -0.40252 -0.39214 -0.38727 -0.38309 -0.37978 -0.37348 -0.36700 -0.36106 -0.35592 -0.34641 -0.33737 -0.33615 -0.33096 -0.32589 -0.31432 -0.31158 -0.30667 -0.29477 -0.29414 -0.29361 -0.28629 -0.28292 -0.28147 -0.27873 -0.27583 -0.27577 -0.27148 -0.26978 -0.24382 -0.24109 -0.23167 -0.07675 -0.05909 -0.02678 0.04945 0.07462 0.07906 0.08160 0.08549 0.08682 0.09103 0.09427 0.09917 0.10403 0.10728 0.11281 0.11753 0.12437 0.12938 0.13232 0.14289 0.14413 0.14630 0.14897 0.15168 0.15872 0.16296 0.16463 0.17391 0.17905 0.18307 0.18499 0.18566 0.18680 0.18856 0.19406 0.19957 0.20035 0.20345 0.20545 0.20703 0.20885 0.21652 0.22318 0.22776 0.23055 0.23719 0.23849 0.24328 0.24995 0.25469 0.25516 0.25988 0.27055 0.27262 0.28134 0.28209 0.29428 0.29628 0.30285 0.30371 0.30751 0.30944 0.31156 0.31670 0.31973 0.32197 0.32799 0.33398 0.34257 0.34754 0.35227 0.35705 0.36198 0.36862 0.37451 0.38568 0.38811 0.39232 0.40305 0.40491 0.41253 0.42431 0.43343 0.43798 0.44256 0.45048 0.46558 0.47328 0.48029 0.48945 0.49613 0.49942 0.51333 0.51989 0.52175 0.52994 0.53592 0.54173 0.54478 0.55309 0.55621 0.56725 0.57342 0.59699 0.60120 0.62794 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 3.4250 -4.8128 1.4775 6.0891 -175.1116 -137.7936 -127.5244 27.9367 -15.4347 -2.1645 -28.3017 9.0163 19.2855 27.9367 -15.4347 -2.1645 257.4497 -6.1867 8.7461 -12.3056 -188.6196 148.3142 -62.7571 1.1520 -1.7002 -2.7110 -38916.4608 -890.8363 -387.0019 975.9893 -1525.5864 -14.7509 -34.6386 -76.6892 -29.1794 -5915.3389 -5598.0865 -217.0439 -38.7907 -8.3129 -29.2714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:19,14,12,10,8,6,4,5,7,9,11,13,16,17,18,15,21,20,3,2,1/CRV:13.3,14.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s15s16;s15;s14;s1s2s15;s1s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4473496 0.0387967 0.0380524 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= 238 238 240 240 240 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 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= 17391 NPrTT= 86436 LenC2= 11148 LenP2D= 34340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.13D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 235 235 236 236 236 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -927.711963359952 -927.648153553851 0.063809806101 -928.103501505588 -0.455347951737 -927.779619602951 0.323881902637 -928.287674528958 -0.508054926006 -928.335506097899 -0.047831568941 -928.336057751919 -0.000551654020 -928.336185864402 -0.000128112483 -928.336207560114 -0.000021695712 -928.336261582337 -0.000054022223 -928.336260469446 0.000001112891 -928.336261939253 -0.000001469808 -928.336261935103 0.000000004150 -928.336261962889 -0.000000027786 -928.336261966199 -0.000000003310 -928.336261966423 -0.000000000224 -928.336261966433 -0.000000000010 -928.336261966 17 9.244654349540e+02 -5.072076317562e+03 1.763789714995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34749076e+00 -1.89350119e+00 5.81311084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004075244 0.011181417 -0.004881967 0.045941640 0.050717113 0.022386912 -0.062028691 -0.011047555 -0.034412745 0.000470578 -0.004394343 -0.005017491 -0.000485855 0.004508459 0.004834851 -0.000436511 0.004649827 0.004986785 0.000213899 -0.003797932 -0.004772377 0.000535616 -0.004440227 -0.004960137 -0.000473436 0.003775515 0.004329039 -0.000276526 0.004458190 0.004775146 0.001168002 -0.001157588 -0.002936370 0.001687453 -0.003910837 -0.004533201 0.001064813 -0.003602593 -0.002128021 0.001038054 0.000561333 0.000395818 -0.002874769 -0.002169457 0.011347467 0.014974691 -0.007890394 -0.004616659 -0.012039215 0.003141264 0.004380243 -0.000799947 -0.015814519 0.001886304 0.005902802 -0.000665600 -0.001760633 -0.032899084 -0.038981541 -0.009277111 0.039561021 0.000915390 0.023580171 -0.000267380 0.001377084 -0.001360958 0.000206853 -0.001528827 0.001417940 0.000231558 -0.001574243 0.001370279 -0.000253732 0.001470514 -0.001318400 -0.000246934 0.001484507 -0.001394626 0.000236230 -0.001581875 0.001373417 0.000193851 -0.001549598 0.001349391 -0.000254091 0.001101971 -0.001320140 -0.000280519 0.001466499 -0.001359207 0.000192139 -0.001509052 0.001440217 -0.000366124 0.001413592 -0.001064707 0.000104579 -0.001685935 0.001318261 -0.000209670 0.001472838 -0.001434165 0.000272380 -0.001581261 0.001351706 0.000211986 -0.001506547 0.001301908 -0.000165218 -0.000313632 -0.001083072 0.000238672 -0.001574828 0.001619919 -0.000275072 0.001681975 -0.001432444 0.002788856 0.000341250 0.001859218 -0.001862583 0.001306842 0.001618842 -0.000724299 -0.001045466 0.000851782 -0.000995623 0.000787939 -0.000805145 0.003356190 0.003470413 -0.009294941 -0.003891396 0.000785733 0.005311161 0.003089201 -0.000415911 -0.005814317 -0.001205542 0.003579345 -0.002066627 -0.001256092 0.004494546 0.000914414 -0.001473578 0.006613130 -0.001087462 -0.000135448 -0.001683372 0.006667896 0.006571514 -0.001333552 -0.002536164 0.062028691 0.010563742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.350378800789 -928.350431623466 -0.000052822677 -928.350662152058 -0.000230528592 -928.350661896001 0.000000256057 -928.350662324901 -0.000000428901 -928.350662370425 -0.000000045523 -928.350662380028 -0.000000009603 -928.350662383577 -0.000000003549 -928.350662383767 -0.000000000190 -928.350662383861 -0.000000000094 -928.350662383863 -0.000000000003 -928.350662384 11 9.235298500845e+02 -5.026281871902e+03 1.741425261151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441117. IVT= 240592 IEndB= 240592 NGot= 939524096 MDV= 270034100 LenX= 270034100 LenY= 269960759 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836913 -18.794655 -18.794335 -10.059304 -10.056839 -9.961559 -9.950740 -9.925988 -9.924250 -9.909566 -9.899307 -9.893897 -9.889791 -9.887745 -9.885908 -9.885717 -9.884961 -9.884111 -9.883604 -9.883124 -9.877465 -1.046722 -1.003312 -0.962169 -0.783560 -0.743021 -0.729388 -0.717856 -0.701641 -0.682645 -0.662955 -0.642773 -0.617872 -0.590588 -0.576535 -0.550917 -0.528347 -0.523378 -0.518805 -0.514387 -0.508298 -0.505731 -0.471228 -0.441757 -0.435869 -0.432775 -0.424231 -0.414427 -0.404350 -0.401254 -0.400500 -0.392401 -0.385612 -0.382820 -0.379610 -0.370247 -0.367721 -0.361163 -0.352532 -0.346589 -0.340934 -0.335394 -0.330186 -0.326938 -0.316573 -0.313605 -0.304323 -0.296539 -0.294764 -0.290095 -0.286531 -0.284033 -0.280480 -0.276613 -0.274868 -0.273767 -0.271777 -0.269561 -0.252735 -0.244900 -0.234696 -0.090422 -0.067551 -0.040620 0.039789 0.066948 0.075545 0.082674 0.084697 0.085419 0.089089 0.091915 0.095551 0.104224 0.106978 0.110613 0.118124 0.120649 0.132763 0.134439 0.137008 0.144693 0.145569 0.147505 0.149029 0.151264 0.157444 0.164275 0.167338 0.172555 0.179201 0.179989 0.181106 0.182077 0.184633 0.186465 0.189414 0.194355 0.195830 0.199969 0.200637 0.206102 0.207570 0.213060 0.220988 0.226991 0.232718 0.234703 0.238861 0.245421 0.245880 0.252993 0.253364 0.254922 0.268223 0.270788 0.280720 0.286622 0.291583 0.296038 0.300912 0.302398 0.306997 0.309102 0.309892 0.314542 0.319343 0.320605 0.326782 0.336372 0.341346 0.346558 0.354871 0.357509 0.364741 0.373159 0.379009 0.383782 0.385634 0.391862 0.400561 0.405251 0.414270 0.424071 0.433239 0.435180 0.444690 0.460528 0.469139 0.473233 0.477212 0.485142 0.491959 0.495592 0.502632 0.504825 0.511636 0.514767 0.524861 0.534185 0.539092 0.547468 0.554993 0.563241 0.582746 0.599689 0.624111 0.639464 0.671949 0.684988 0.726662 0.727361 0.748499 0.773009 0.792585 0.802932 0.808073 0.831669 0.834903 0.850558 0.857087 0.869266 0.880627 0.903933 0.920582 0.925692 0.938033 0.950387 0.963314 0.965751 0.975621 0.986705 0.996209 1.000466 1.005164 1.013330 1.025248 1.026061 1.056894 1.072631 1.085244 1.088141 1.092190 1.109174 1.110952 1.126063 1.140001 1.144397 1.155048 1.170286 1.175544 1.176173 1.179400 1.184647 1.198939 1.205685 1.226937 1.254739 1.301903 1.339666 1.359008 1.368125 1.405016 1.424759 1.495219 1.567038 1.586523 1.651434 1.681273 22.314743 22.403249 22.442840 22.488823 22.527639 22.543946 22.566288 22.589628 22.611401 22.626572 22.637854 22.653398 22.665831 22.676355 22.686940 22.692369 22.694604 22.717920 41.459863 41.499922 41.510029 29.114761 29.116390 29.116568 15.957189 15.956480 15.956353 15.955123 15.955542 15.956354 15.957314 15.958216 15.958065 15.958086 15.958109 15.958125 15.958939 15.958118 15.958176 15.958168 15.958198 15.957728 2.471859 2.703945 2.838390 1.515456 1.389920 1.343043 1.373837 1.405390 1.447112 1.539108 1.594092 1.559248 1.682215 1.640445 1.477329 1.421205 1.194722 1.405790 1.215021 1.232054 1.249095 1.186163 1.671466 1.694253 0.988973 0.915476 1.069049 1.481646 1.713492 1.337597 1.883906 1.104111 1.449658 1.231131 1.134941 1.080580 1.328643 1.182473 1.565607 1.629766 1.312908 1.277570 1.267359 1.313359 1.081257 1.196839 1.091480 2.472600 1.203361 1.417065 1.098780 1.189780 1.046857 1.198087 2.137802 1.031211 1.006869 1.560719 2.532547 1.398265 2.222128 2.225684 1.578446 2.089056 1.339659 1.208810 1.090272 0.992396 1.064319 1.246494 1.186051 1.351252 1.071846 1.248924 1.519197 1.096305 1.203543 1.328847 1.227805 1.509941 1.102071 1.101524 1.208094 1.073247 1.399477 0.989940 1.278991 1.162646 1.415768 1.293827 0.927677 0.916027 1.212629 1.209896 1.425457 1.453566 1.122915 1.180512 1.140516 1.202626 1.433381 1.307121 1.408303 1.457811 1.485965 1.516485 1.437235 1.351131 1.578201 1.684037 1.612383 1.655602 1.567291 1.410273 1.708960 1.259045 1.684541 1.881193 1.336851 1.452495 1.093292 1.130463 1.479030 1.070172 1.546184 1.312641 1.531229 1.964445 1.491534 1.685107 1.465500 1.531587 1.862937 1.709067 1.596825 1.720863 1.733067 1.545609 1.627970 1.728227 2.153445 2.250713 1.944649 1.968665 1.864644 1.821319 2.179062 1.973253 2.192730 2.501678 2.090681 3.070075 2.623411 2.108137 2.671391 2.080549 2.642415 2.259763 2.273880 2.073137 1.123182 1.210856 2.242638 2.426015 1.931135 2.282584 1.899558 2.403337 2.313706 2.438494 2.443463 2.606053 2.589015 2.646737 2.537572 2.465806 2.109501 3.036302 2.911389 2.848135 2.638163 3.002038 3.022731 3.015551 2.790664 3.089356 3.102306 3.127641 2.423289 3.092500 3.093750 3.076850 2.728074 2.918560 2.869640 3.065516 3.062100 2.480874 2.614860 2.594734 2.977135 2.671295 2.636095 2.696158 2.631034 2.558639 2.620138 2.669412 2.562415 2.569740 2.563797 2.559700 2.581692 2.586083 2.761132 2.663171 2.720078 2.708893 2.873186 2.783162 2.838230 2.924549 2.760500 2.794113 2.858363 5.069130 5.077935 5.334756 57.406438 57.404283 57.400791 57.415465 57.415865 57.407498 57.415230 57.413449 57.407949 57.392933 57.396155 57.392541 57.383412 57.377698 57.375748 57.373881 57.371451 57.395286 105.850856 105.844811 105.841222 9.235298500845D+02 PT5511.200S Sun Jan 7 11:00:52 2018 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13245 0.85914 0.96445 0.87140 1.08361 1.16155 1.17318 0.23663 0.30780 0.40145 1.13248 0.85915 0.98331 0.81418 1.18230 1.16623 1.05559 0.33647 0.24384 0.33736 1.13248 0.85916 0.98212 0.81832 1.06851 1.31725 1.01868 0.21614 0.42071 0.29589 1.17429 0.81420 0.72383 0.61219 0.86803 0.89788 0.89546 0.05345 0.18046 0.17576 1.17429 0.81420 0.72388 0.61204 0.86774 0.89803 0.89566 0.05319 0.18021 0.17578 1.17429 0.81420 0.72394 0.61156 0.86819 0.89765 0.89542 0.05373 0.17982 0.17628 1.17429 0.81420 0.72371 0.61381 0.86717 0.89882 0.89580 0.05303 0.18186 0.17270 1.17429 0.81420 0.72397 0.61144 0.86810 0.89772 0.89536 0.05236 0.17961 0.17516 1.17429 0.81420 0.72392 0.61410 0.86623 0.89928 0.89665 0.05026 0.17173 0.17389 1.17429 0.81420 0.72432 0.61037 0.86825 0.89766 0.89550 0.05048 0.17435 0.17256 1.17429 0.81421 0.72489 0.61360 0.85981 0.90332 0.89704 0.04156 0.18821 0.16841 1.17430 0.81422 0.72533 0.60504 0.86676 0.89768 0.89517 0.04214 0.17207 0.16745 1.17425 0.81418 0.72535 0.64443 0.87237 0.90416 0.90480 0.08105 0.18756 0.16868 1.17429 0.81427 0.72487 0.59910 0.86221 0.89975 0.89807 0.05305 0.16602 0.16836 1.17425 0.81406 0.72717 0.61897 0.89672 0.83883 0.92729 0.04875 0.06049 0.19004 1.17446 0.81399 0.76011 0.48517 0.90637 0.75334 0.92744 0.04569 0.19431 0.09781 1.17439 0.81404 0.75329 0.46881 0.88735 0.80840 0.91929 0.01456 0.23912 0.13418 1.17420 0.81420 0.72574 0.65840 0.87543 0.90659 0.92447 0.10734 0.15798 0.22419 1.17423 0.81433 0.72649 0.67256 0.89564 0.90957 0.91348 0.17743 0.20944 0.21692 1.17460 0.81384 0.80523 0.26479 0.77905 0.93828 0.74394 0.10050 0.09854 0.13172 1.17458 0.81399 0.80834 0.23477 0.85663 0.83771 0.77618 0.06741 0.12264 0.12002 0.51534 0.28459 0.51548 0.28597 0.51554 0.28620 0.51537 0.28527 0.51545 0.28596 0.51555 0.28657 0.51530 0.28635 0.51493 0.28236 0.51534 0.28680 0.51541 0.28746 0.51516 0.28372 0.51511 0.28939 0.51523 0.28999 0.51529 0.29040 0.51535 0.28495 0.51293 0.26587 0.51509 0.29322 0.51505 0.29284 0.50929 0.28301 0.51292 0.27340 0.51512 0.28856 0.51508 0.28828 0.50431 0.22627 0.51859 0.24432 0.51848 0.21477 0.50335 0.22087 0.50204 0.22073 0.51516 0.27155 0.51519 0.27181 0.51579 0.26622 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.191678 -0.110900 -0.129262 -0.395555 -0.395010 -0.395078 -0.395375 -0.392205 -0.384533 -0.381989 -0.385348 -0.360167 -0.476833 -0.360002 -0.296575 -0.158710 -0.213425 -0.568539 -0.710092 0.149512 0.187720 0.200067 0.198543 0.198258 0.199359 0.198585 0.197881 0.198344 0.202711 0.197862 0.197124 0.201120 0.195502 0.194781 0.194307 0.199702 0.221201 0.191682 0.192115 0.207699 0.213684 0.196321 0.196639 0.269415 0.237098 0.266755 0.275783 0.277226 0.213287 0.213000 0.217990 0.00000 -9.96156 -9.95074 -9.92599 -9.92425 -9.90957 -9.89931 -9.89390 -9.88979 -9.88774 -9.88591 -9.88572 -9.88496 -9.88411 -9.88360 -9.88312 -9.87747 -1.04672 -1.00331 -0.96217 -0.78356 -0.74302 -0.72939 -0.71786 -0.70164 -0.68265 -0.66296 -0.64277 -0.61787 -0.59059 -0.57653 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0.36474 0.37316 0.37901 0.38378 0.38563 0.39186 0.40056 0.40525 0.41427 0.42407 0.43324 0.43518 0.44469 0.46053 0.46914 0.47323 0.47721 0.48514 0.49196 0.49559 0.50263 0.50482 0.51164 0.51477 0.52486 0.53418 0.53909 0.54747 0.55499 0.56324 0.58275 0.59969 0.62411 0.63946 0.67195 0.68499 0.72666 0.72736 0.74850 0.77301 0.79258 0.80293 0.80807 0.83167 0.83490 0.85056 0.85709 0.86927 0.88063 0.90393 0.92058 0.92569 0.93803 0.95039 0.96331 0.96575 0.97562 0.98671 0.99621 1.00047 1.00516 1.01333 1.02525 1.02606 1.05689 1.07263 1.08524 1.08814 1.09219 1.10917 1.11095 1.12606 1.14000 1.14440 1.15505 1.17029 1.17554 1.17617 1.17940 1.18465 1.19894 1.20569 1.22694 1.25474 1.30190 1.33967 1.35901 1.36813 1.40502 1.42476 1.49522 1.56704 1.58652 1.65143 1.68127 22.31474 22.40325 22.44284 22.48882 22.52764 22.54395 22.56629 22.58963 22.61140 22.62657 22.63785 22.65340 22.66583 22.67636 22.68694 22.69237 22.69460 22.71792 41.45986 41.49992 41.51003 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83691 -18.79465 -18.79433 -10.05930 -10.05684 -9.96156 -9.95074 -9.92599 -9.92425 -9.90957 -9.89931 -9.89390 -9.88979 -9.88774 -9.88591 -9.88572 -9.88496 -9.88411 -9.88360 -9.88312 -9.87747 -1.04672 -1.00331 -0.96217 -0.78356 -0.74302 -0.72939 -0.71786 -0.70164 -0.68265 -0.66296 -0.64277 -0.61787 -0.59059 -0.57653 -0.55092 -0.52835 -0.52338 -0.51880 -0.51439 -0.50830 -0.50573 -0.47123 -0.44176 -0.43587 -0.43277 -0.42423 -0.41443 -0.40435 -0.40125 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1S|2S|51 H 1S|2S 1.13253 0.85909 0.96820 0.88548 1.04259 1.14897 1.19192 0.20500 0.31703 0.45449 1.13257 0.85908 0.98668 0.83897 1.19903 1.17322 0.99541 0.33895 0.27355 0.34163 1.13257 0.85909 0.98584 0.84170 1.06587 1.30481 0.99701 0.19690 0.42670 0.34403 1.17431 0.81421 0.72343 0.61943 0.85966 0.89224 0.89930 0.05181 0.16902 0.18220 1.17431 0.81421 0.72351 0.61917 0.85941 0.89277 0.89886 0.05133 0.16998 0.18162 1.17431 0.81421 0.72352 0.61885 0.85982 0.89146 0.89960 0.05185 0.16791 0.18322 1.17431 0.81421 0.72333 0.62100 0.85881 0.89451 0.89853 0.05180 0.17260 0.17688 1.17431 0.81421 0.72356 0.61871 0.85971 0.89118 0.89996 0.05076 0.16708 0.18266 1.17431 0.81421 0.72361 0.62032 0.85833 0.89503 0.89871 0.04759 0.16433 0.17762 1.17431 0.81422 0.72387 0.61774 0.86005 0.89077 0.90006 0.04975 0.16267 0.17921 1.17432 0.81422 0.72516 0.61943 0.84910 0.90031 0.89855 0.03912 0.18572 0.17239 1.17432 0.81423 0.72487 0.61187 0.85909 0.89019 0.89982 0.04087 0.16141 0.17683 1.17427 0.81419 0.72486 0.65601 0.86228 0.90399 0.90505 0.07988 0.18290 0.16691 1.17431 0.81428 0.72449 0.60697 0.85387 0.89212 0.90250 0.05406 0.15674 0.17724 1.17427 0.81407 0.72817 0.62137 0.89192 0.83428 0.92513 0.05854 0.06974 0.17260 1.17450 0.81402 0.76022 0.49393 0.89141 0.76066 0.91297 0.05879 0.19167 0.10477 1.17442 0.81410 0.75377 0.47062 0.87452 0.81067 0.90830 0.03199 0.21811 0.14708 1.17423 0.81421 0.72800 0.65596 0.84970 0.90687 0.93994 0.06927 0.16227 0.25010 1.17427 0.81436 0.72498 0.68415 0.88881 0.90000 0.90965 0.17795 0.20186 0.22054 1.17472 0.81387 0.80706 0.29012 0.77792 0.92126 0.71236 0.07465 0.09450 0.15670 1.17470 0.81398 0.80916 0.26642 0.88709 0.81599 0.71522 0.03799 0.12524 0.14716 0.51384 0.29089 0.51387 0.29263 0.51392 0.29304 0.51389 0.29170 0.51389 0.29285 0.51391 0.29343 0.51375 0.29295 0.51364 0.28755 0.51377 0.29355 0.51380 0.29427 0.51393 0.28880 0.51361 0.29580 0.51368 0.29694 0.51369 0.29721 0.51391 0.28852 0.51297 0.26596 0.51355 0.29880 0.51354 0.29849 0.50955 0.28716 0.51327 0.27489 0.51420 0.29122 0.51420 0.29110 0.50802 0.21443 0.51524 0.26139 0.51411 0.23133 0.50623 0.21731 0.50354 0.21898 0.51095 0.27919 0.51095 0.27940 0.51141 0.27356 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205304 -0.139084 -0.154493 -0.385604 -0.385170 -0.384757 -0.385983 -0.382164 -0.374057 -0.372652 -0.378327 -0.353497 -0.470351 -0.356585 -0.290075 -0.162925 -0.203599 -0.550561 -0.696558 0.176841 0.207047 0.195271 0.193497 0.193043 0.194418 0.193264 0.192660 0.193298 0.198816 0.192676 0.191932 0.197271 0.190590 0.189378 0.189100 0.197575 0.221073 0.187651 0.187974 0.203284 0.211840 0.194579 0.194704 0.277551 0.223373 0.254565 0.276466 0.277480 0.209862 0.209643 0.215025 0.00000 1.50982846e+00 -1.85521567e+00 5.82488463e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8376 -4.7155 0.1481 6.0815 -183.6852 -138.7219 -125.1224 27.6415 -2.8361 -3.7654 -34.5087 10.4546 24.0541 27.6415 -2.8361 -3.7654 436.3087 -8.0661 -14.4297 -6.2889 -190.5292 24.1435 -79.9042 2.6613 -8.0758 6.3158 -42179.6701 -950.6012 -300.0647 1057.6528 -259.3127 -3.9952 -76.8226 129.2229 -56.3955 -6218.5305 -5607.7017 -209.3801 -138.1422 55.0057 -36.3515 0 -928.3506624 3.114E-9 6.636E-6 -25.6563731,7.7727436,17.8836295,20.5507434,-2.1085512,-2.799511 C01 [X(C18H30O3)] 1.5098285 -1.8552157 0.0582488 @ 0.000014453 0.000008120 0.000001194 0.000008217 0.000015648 -0.000009206 -0.000008122 0.000004498 -0.000005617 -0.000000245 0.000001930 0.000000732 0.000003619 -0.000002905 0.000003258 0.000000655 -0.000002977 0.000002438 -0.000000921 0.000002089 0.000003340 0.000001193 0.000001998 -0.000001031 0.000000888 -0.000001101 0.000004285 -0.000001280 -0.000002919 0.000000692 -0.000007731 -0.000001986 -0.000002148 0.000002130 0.000001509 -0.000002926 0.000019069 0.000003340 0.000001663 0.000001286 -0.000000442 0.000002575 -0.000009730 0.000015522 0.000025977 -0.000024022 -0.000012895 0.000012427 0.000010797 -0.000004979 -0.000018453 0.000002573 -0.000003688 -0.000004915 -0.000002739 -0.000001905 -0.000002998 -0.000024872 -0.000022068 -0.000022316 0.000007366 -0.000010773 -0.000003978 -0.000000046 -0.000001114 -0.000003702 -0.000000760 0.000004870 -0.000002250 0.000000787 0.000001331 0.000006776 -0.000001594 -0.000005583 0.000000271 -0.000000464 -0.000005188 0.000000720 -0.000000080 0.000000066 0.000005166 -0.000001977 0.000005171 -0.000001633 0.000000523 -0.000000061 -0.000002349 0.000000435 -0.000001526 -0.000004294 -0.000000402 0.000004115 -0.000002756 -0.000000556 -0.000004465 0.000001323 0.000001877 0.000000717 0.000006086 0.000000633 -0.000005464 0.000001348 -0.000000942 -0.000001313 0.000004176 -0.000002189 0.000002748 0.000000394 0.000003548 0.000002162 -0.000000497 -0.000000293 0.000003774 -0.000003246 0.000000449 -0.000001471 -0.000004733 -0.000006108 0.000000892 0.000007357 0.000000342 -0.000003466 0.000001675 -0.000001676 -0.000002148 0.000003568 0.000000334 -0.000005508 0.000000551 0.000002660 0.000007337 -0.000005341 0.000002999 0.000010366 0.000002196 0.000005371 0.000006312 0.000003437 -0.000004159 0.000003275 0.000007659 0.000005674 -0.000002749 0.000003698 0.000001859 -0.000002064 -0.000005953 0.000000593 0.000004215 -0.000003568 0.000000581 -0.000001245 -0.000001075 264.19079999999985 AuxInfo=1/0/N:19,14,12,10,8,6,4,5,7,9,11,13,16,17,18,15,21,20,3,2,1/CRV:13.3,14.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s15s16;s15;s14;s1s2s15;s1s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000227803 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:19,14,12,10,8,6,4,5,7,9,11,13,16,17,18,15,21,20,3,2,1/CRV:13.3,14.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s15s16;s15;s14;s1s2s15;s1s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5043.inp" -scrdir="/scratch/" chk=000227803-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 000227803 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000160 0.000042 0.088367 0.023416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.515737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.9761132739 270 624 270 81 81 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 C18H30O3 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 0 264.19079999999985 AuxInfo=1/0/N:19,14,12,10,8,6,4,5,7,9,11,13,16,17,18,15,21,20,3,2,1/CRV:13.3,14.3,17.3,18.3,19.1,20.1/rA:51OO1O1CCCCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s15s16;s15;s14;s1s2s15;s1s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4473497 0.0387967 0.0380524 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= 86436 LenC2= 11148 LenP2D= 34340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.13D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 234 235 235 236 236 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -927.739678305268 -927.557029445034 0.182648860234 -928.074503937033 -0.517474491999 -927.777934342277 0.296569594756 -928.310925405313 -0.532991063037 -928.349522531239 -0.038597125925 -928.350451965677 -0.000929434439 -928.350737973928 -0.000286008250 -928.350763407465 -0.000025433537 -928.350716964952 0.000046442513 -928.350713198091 0.000003766861 -928.350717466399 -0.000004268309 -928.350717566505 -0.000000100105 -928.350717577681 -0.000000011176 -928.350717589498 -0.000000011817 -928.350717589807 -0.000000000309 -928.350717589833 -0.000000000026 -928.350717590 17 9.235295483253e+02 -5.026281378208e+03 1.741424999019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441573. IVT= 241048 IEndB= 241048 NGot= 939524096 MDV= 270033644 LenX= 270033644 LenY= 269960303 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= 36585 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= 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679215572. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.89D+02 7.96D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.86D+02 5.03D+00. 153 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 3.38D-01 6.67D-02. 151 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.21D-04 8.17D-04. 69 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.95D-08 1.02D-05. 6 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.85D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 6.44D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 687 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.449 2.702 173.186 8.964 0.656 153.365 390.985 8.966 303.250 26.254 -7.042 275.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3406S Sun Jan 7 11:15:22 2018 -18.83691 -18.79465 -18.79434 -10.05930 -10.05684 -9.96156 -9.95074 -9.92600 -9.92426 -9.90957 -9.89931 -9.89390 -9.88980 -9.88775 -9.88591 -9.88572 -9.88496 -9.88411 -9.88361 -9.88313 -9.87747 -1.04672 -1.00331 -0.96217 -0.78356 -0.74303 -0.72939 -0.71786 -0.70164 -0.68265 -0.66296 -0.64278 -0.61787 -0.59059 -0.57654 -0.55092 -0.52835 -0.52338 -0.51880 -0.51439 -0.50830 -0.50573 -0.47123 -0.44176 -0.43587 -0.43278 -0.42423 -0.41443 -0.40435 -0.40126 -0.40050 -0.39240 -0.38561 -0.38282 -0.37961 -0.37025 -0.36772 -0.36117 -0.35253 -0.34659 -0.34094 -0.33539 -0.33019 -0.32694 -0.31658 -0.31361 -0.30432 -0.29654 -0.29476 -0.29010 -0.28653 -0.28403 -0.28048 -0.27661 -0.27487 -0.27377 -0.27178 -0.26956 -0.25274 -0.24490 -0.23470 -0.09042 -0.06755 -0.04063 0.03979 0.06693 0.07554 0.08268 0.08470 0.08542 0.08909 0.09192 0.09555 0.10423 0.10697 0.11061 0.11813 0.12064 0.13276 0.13444 0.13700 0.14469 0.14558 0.14750 0.14904 0.15127 0.15745 0.16427 0.16734 0.17256 0.17920 0.17999 0.18110 0.18208 0.18463 0.18646 0.18941 0.19435 0.19583 0.19996 0.20063 0.20610 0.20757 0.21306 0.22098 0.22699 0.23272 0.23471 0.23888 0.24542 0.24588 0.25300 0.25335 0.25492 0.26823 0.27079 0.28072 0.28661 0.29159 0.29604 0.30091 0.30239 0.30699 0.30909 0.30988 0.31454 0.31933 0.32061 0.32678 0.33638 0.34134 0.34655 0.35486 0.35751 0.36474 0.37315 0.37900 0.38378 0.38563 0.39186 0.40056 0.40525 0.41427 0.42407 0.43324 0.43517 0.44468 0.46054 0.46913 0.47323 0.47721 0.48514 0.49195 0.49559 0.50263 0.50482 0.51163 0.51477 0.52485 0.53419 0.53909 0.54746 0.55499 0.56324 0.58273 0.59968 0.62411 0.63946 0.67194 0.68498 0.72666 0.72736 0.74850 0.77301 0.79259 0.80293 0.80809 0.83166 0.83490 0.85055 0.85708 0.86929 0.88062 0.90393 0.92057 0.92568 0.93803 0.95038 0.96330 0.96575 0.97562 0.98670 0.99620 1.00046 1.00516 1.01333 1.02524 1.02606 1.05689 1.07263 1.08525 1.08814 1.09219 1.10917 1.11095 1.12606 1.14000 1.14439 1.15505 1.17028 1.17554 1.17617 1.17940 1.18464 1.19894 1.20568 1.22693 1.25473 1.30190 1.33966 1.35900 1.36813 1.40502 1.42476 1.49522 1.56705 1.58652 1.65143 1.68129 22.31474 22.40325 22.44284 22.48881 22.52763 22.54394 22.56628 22.58962 22.61139 22.62657 22.63785 22.65339 22.66582 22.67635 22.68693 22.69236 22.69459 22.71791 41.45987 41.49992 41.51003 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205287 -0.139091 -0.154484 -0.385592 -0.385210 -0.384768 -0.386001 -0.382140 -0.374125 -0.372638 -0.378409 -0.353466 -0.470356 -0.356596 -0.290004 -0.162893 -0.203664 -0.550665 -0.696540 0.176831 0.207041 0.195275 0.193493 0.193059 0.194431 0.193261 0.192665 0.193309 0.198830 0.192675 0.191918 0.197302 0.190623 0.189363 0.189099 0.197595 0.221108 0.187632 0.187968 0.203315 0.211864 0.194582 0.194699 0.277565 0.223340 0.254560 0.276497 0.277507 0.209857 0.209639 0.215025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.205287 -0.139091 -0.154484 0.003176 0.002280 0.001158 0.006139 0.002453 0.013800 0.005824 0.040295 0.022134 -0.055176 0.032684 -0.012439 0.060447 0.050896 0.003338 -0.062019 0.176831 0.207041 0.00000 1.49997588e+00 -1.81932939e+00 4.06084435e-01 2.99449295e+02 2.70248865e+00 1.73185524e+02 8.96413156e+00 6.56470795e-01 1.53365097e+02 -0.0015 0.0007 0.0013 0.8769 3.7257 6.8587 11.2692 16.9283 25.0172 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 7.5841 16.8549 23.7380 28.5344 35.5876 47.1368 60.4807 63.7589 72.1605 91.5078 94.3555 101.7903 124.9129 129.6879 131.0458 141.7549 151.0362 154.2484 165.7747 187.4620 232.0985 242.7747 249.8293 296.3529 327.3338 355.9685 387.4809 392.3815 435.1821 455.2278 491.7111 503.1442 515.8180 558.0918 584.3047 620.6828 678.4991 718.9364 720.7100 724.7966 734.5252 754.0695 772.4802 785.6753 811.0668 825.8413 848.2460 876.4347 887.8139 889.7518 933.5332 972.3017 977.1484 980.2757 983.7721 992.4751 1010.7589 1021.2982 1024.2361 1041.2677 1046.7045 1053.4057 1067.8886 1074.7093 1079.8398 1080.6509 1084.3217 1105.6581 1121.4676 1124.4071 1135.7204 1174.8258 1181.9534 1199.7006 1199.8045 1215.6841 1226.7014 1231.5689 1250.5823 1253.7898 1258.7660 1270.1361 1275.7326 1278.8299 1282.8061 1282.8696 1287.7927 1291.7779 1296.6094 1298.1066 1301.0861 1305.9108 1322.0093 1337.2661 1345.2588 1352.3359 1354.1730 1358.2007 1358.5217 1388.6080 1440.2010 1457.5731 1459.3735 1460.1294 1462.5196 1463.6112 1465.1241 1468.8999 1473.9312 1476.8748 1478.8742 1483.4064 1487.0444 1489.2943 1683.8673 1705.1116 1772.5950 2949.1135 2949.3028 2950.7100 2951.6391 2952.4642 2955.3337 2957.1836 2959.7002 2964.0868 2968.0069 2970.9236 2971.5879 2981.6934 2984.6331 2988.7932 2994.4851 2997.1970 3002.1067 3010.7366 3017.0852 3019.7728 3024.9209 3033.7877 3041.3006 3048.0377 3068.1352 3068.4350 3070.0379 3091.6072 3098.7964 5.7949 5.4528 3.8746 1.9068 5.1005 3.3777 2.3702 2.2107 3.3509 3.1725 1.8702 2.6391 1.8959 2.5040 10.3623 3.5349 1.9582 2.1653 2.9617 2.7489 1.1140 2.9293 4.2687 3.1279 3.8687 4.2788 5.1646 3.3609 3.0708 3.8854 3.0067 3.2369 2.9594 4.5297 9.8273 3.9142 6.3715 1.0587 1.0654 1.0792 1.1080 1.1556 3.9112 1.2473 4.5973 1.5524 1.7809 1.8778 1.9083 1.5461 1.2948 1.4626 2.0614 3.9665 1.4355 3.7115 2.4583 2.7534 1.6050 2.0501 2.7324 2.1986 2.8165 2.4549 2.1684 2.2254 2.4266 5.6667 2.4700 2.4363 1.8135 1.7760 1.8177 1.2551 1.5807 1.3468 1.3563 1.3066 1.3043 1.2936 1.2943 1.2334 1.2905 1.0306 1.1799 1.3324 1.0979 1.1064 1.1248 1.1123 1.3050 1.2154 1.3578 1.4233 1.4917 1.5516 1.7068 1.6312 1.6190 1.2177 1.0779 1.0859 1.0744 1.0759 1.0709 1.0712 1.0685 1.0861 1.0859 1.0427 1.0869 1.0907 1.0939 1.0948 7.0089 11.9129 12.8567 1.0585 1.0586 1.0589 1.0591 1.0593 1.0596 1.0610 1.0594 1.0589 1.0586 1.0614 1.0365 1.0960 1.0968 1.0980 1.0997 1.0828 1.1014 1.1012 1.1013 1.0652 1.1041 1.1046 1.1043 1.1034 1.1006 1.0934 1.0993 1.0896 1.0978 0.0002 0.0009 0.0013 0.0009 0.0038 0.0044 0.0051 0.0053 0.0103 0.0157 0.0098 0.0161 0.0174 0.0248 0.1048 0.0419 0.0263 0.0304 0.0480 0.0569 0.0354 0.1017 0.1570 0.1619 0.2442 0.3194 0.4569 0.3049 0.3426 0.4744 0.4283 0.4828 0.4639 0.8312 1.9768 0.8885 1.7282 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