Gaussian 09 GINC-KIMIK2062 CBGUSER 000094687 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.33189999999973 0 1 AuxInfo=1/0/N:19,14,12,10,8,6,4,3,5,7,9,26,27,11,24,25,17,20,15,13,22,16,23,18,21,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:59SO1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s13;s1s16;s14;s17s18;s2s16;s21;s1s22;s22;s23;s24;s25s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s17;s19;s19;s19;s20;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31797.inp" -scrdir="/scratch/" chk=000094687.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000094687 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 32 16 12 12 12 12 12 12 12 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 1 1 31.9720718 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 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 1.0078250 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 3 3 3 3 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 14 14 14 15 15 16 16 17 17 18 19 19 19 20 21 22 22 23 24 24 25 25 26 26 27 18 23 21 4 5 28 29 6 30 31 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 44 45 14 46 47 15 17 19 48 49 16 50 18 21 20 51 20 52 53 54 55 22 23 24 25 26 56 27 57 27 58 59 1.7721 1.772 1.2281 1.5324 1.5339 1.0976 1.0971 1.5304 1.0971 1.0967 1.5319 1.0975 1.0973 1.5333 1.0968 1.097 1.5324 1.097 1.0969 1.5322 1.0969 1.0969 1.5341 1.0974 1.0973 1.5314 1.097 1.097 1.5094 1.0977 1.0979 1.529 1.0972 1.0972 1.3942 1.3887 1.5211 1.096 1.096 1.4062 1.088 1.3972 1.482 1.3948 1.0867 1.4056 1.0947 1.0947 1.0944 1.0886 1.4819 1.3973 1.4061 1.4055 1.3943 1.0873 1.3949 1.0886 1.3886 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 18 4 4 4 5 5 28 3 3 3 6 6 30 3 3 3 7 7 32 4 4 4 8 8 34 5 5 5 9 9 36 6 6 6 10 10 38 7 7 7 11 11 40 8 8 8 12 12 42 9 9 9 13 13 44 10 10 10 14 14 46 11 11 15 12 12 12 19 19 48 13 13 16 15 15 18 13 13 20 1 1 16 14 14 14 52 52 53 17 17 18 2 2 16 21 21 23 1 1 22 22 22 26 23 23 27 24 24 27 25 25 26 1 3 3 3 3 3 3 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 23 5 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 17 17 19 48 49 48 49 49 16 50 50 18 21 21 20 51 51 16 20 20 52 53 54 53 54 54 18 55 55 16 22 22 23 24 24 22 25 25 26 56 56 27 57 57 27 58 58 26 59 59 103.3803 115.7951 108.5532 108.8457 108.2181 108.7045 106.3188 113.4988 108.7748 109.1457 109.0121 109.4486 106.7379 115.757 108.3408 108.6071 108.5327 108.8677 106.3351 113.0315 109.155 109.2695 109.3568 108.9949 106.8448 113.5649 108.9656 108.9404 109.0715 109.314 106.7612 112.9412 109.1038 109.3234 109.2267 109.1887 106.8752 112.6529 109.0355 109.4023 109.5731 109.4892 106.4984 113.38 109.1839 109.0649 108.9792 109.2471 106.7743 113.377 109.6645 109.6964 109.3091 109.0113 105.4782 113.2712 109.0623 108.9826 109.3311 109.228 106.7583 120.0809 120.1205 119.7986 111.3494 109.7981 109.7853 109.2459 109.3016 107.2678 120.6998 118.6951 120.6038 119.6835 117.7438 122.5726 119.7849 120.829 119.3861 124.1488 116.8763 118.9689 111.0111 111.0035 110.2408 108.3188 108.0798 108.0808 121.064 118.184 120.7519 118.9768 118.9806 122.0405 122.5705 117.7463 119.6832 124.1491 116.8778 118.9675 120.7021 121.2962 118.0011 121.0639 120.7573 118.1788 119.7938 120.0608 120.1453 119.7892 120.0499 120.1609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 23 23 18 18 5 5 5 28 28 28 29 29 29 4 4 4 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 8 8 8 42 42 42 43 43 43 9 9 44 44 45 45 10 10 10 46 46 46 47 47 47 11 11 17 17 11 11 15 15 12 12 12 48 48 48 49 49 49 13 13 50 50 15 15 21 21 15 15 18 18 13 13 51 51 1 1 16 16 2 2 16 16 21 21 24 24 21 21 23 23 1 1 22 22 22 22 56 56 23 23 57 57 24 24 58 58 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 18 23 23 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 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 16 20 22 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 10 38 39 10 38 39 10 38 39 11 40 41 11 40 41 11 40 41 12 42 43 12 42 43 12 42 43 13 44 45 13 44 45 13 44 45 14 46 47 14 46 47 14 46 47 15 17 15 17 15 17 19 48 49 19 48 49 19 48 49 16 50 16 50 20 51 20 51 52 53 54 52 53 54 52 53 54 18 21 18 21 1 20 1 20 2 22 2 22 18 55 18 55 17 55 17 55 23 24 23 24 1 25 1 25 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25 59 8.2152 -172.6826 -8.1865 172.6892 176.0667 54.5336 -61.5706 54.1635 -67.3695 176.5262 -61.16 177.307 61.2027 -177.1776 -55.054 60.0498 -55.0962 67.0274 -177.8687 59.9746 -177.9018 -62.798 -176.7737 61.2926 -55.2206 -55.3733 -177.307 66.1797 61.0316 -60.9021 -177.4154 177.4774 55.6861 -60.4384 55.4559 -66.3354 177.5401 -59.8877 178.321 62.1965 -179.1787 59.151 -57.4002 -57.3583 -179.0287 64.4201 59.1136 -62.5567 -179.1079 179.4112 -58.718 57.3873 -58.8564 63.0143 179.1196 57.5345 179.4053 -64.4894 -177.4653 -55.7591 60.5711 -55.8643 65.8419 -177.8279 60.6804 -177.6134 -61.2832 176.4679 -61.0514 54.3488 54.9019 177.3826 -67.2173 -61.5572 60.9235 176.3237 -178.8508 59.1534 -57.0445 59.3286 -62.6672 -178.865 -56.9888 -178.9847 64.8175 -89.9959 89.9315 147.3266 -32.746 32.5037 -147.5688 179.5497 58.4284 -59.2674 -58.6047 -179.726 62.5782 57.8808 -63.2405 179.0637 179.8541 0.2715 -0.0736 -179.6562 -179.9793 -0.0107 -0.0517 179.917 -60.2947 60.2437 179.9727 61.1488 -178.3128 -58.5838 178.2402 -61.2213 58.5076 0.1093 -179.908 179.6839 -0.3334 179.0649 -0.0197 -0.9168 179.9985 -8.1133 171.3651 171.8688 -8.6528 0.1425 -179.8057 -179.8265 0.2253 -179.2566 0.6902 -0.1059 179.841 -171.8388 8.1148 8.6829 -171.3635 0.8589 179.9661 -179.0939 0.0133 179.9294 0.2045 -0.1156 -179.8405 179.2847 -0.6379 0.113 -179.8095 0.0918 -179.8946 179.8256 -0.1609 -0.1378 179.9638 179.7867 -0.1117 0.0343 179.9326 -179.9793 -0.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 354 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 59 59 59 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= 26565 NPrTT= 131990 LenC2= 16480 LenP2D= 49672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.23D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00194 0.00311 0.00315 0.00326 0.00330 0.00341 0.00345 0.00354 0.00382 0.00464 0.00554 0.00628 0.01409 0.01557 0.01642 0.01759 0.01834 0.01900 0.02059 0.02078 0.02082 0.02085 0.02091 0.02112 0.02143 0.02180 0.02188 0.02197 0.02209 0.02344 0.03410 0.03429 0.03435 0.03437 0.03445 0.03449 0.03456 0.03480 0.03549 0.03845 0.04301 0.04347 0.04771 0.04788 0.04794 0.04797 0.04797 0.04802 0.04806 0.04814 0.04826 0.04877 0.05458 0.05534 0.05620 0.08313 0.08421 0.08428 0.08443 0.08447 0.08452 0.08457 0.08459 0.08466 0.08522 0.09284 0.12176 0.12260 0.12277 0.12278 0.12289 0.12293 0.12297 0.12302 0.12316 0.12421 0.12918 0.15631 0.15962 0.15997 0.16000 0.16000 0.16002 0.16007 0.16033 0.16036 0.16121 0.19179 0.21835 0.21883 0.21906 0.21907 0.21909 0.21911 0.21942 0.21983 0.22028 0.22086 0.22363 0.22443 0.22649 0.23807 0.24056 0.24577 0.24997 0.25027 0.25161 0.25223 0.25406 0.28206 0.28386 0.28988 0.29070 0.29157 0.29200 0.29217 0.29246 0.29309 0.29441 0.29511 0.29720 0.30820 0.32082 0.33765 0.33907 0.33929 0.33954 0.33974 0.33979 0.33986 0.33991 0.33991 0.34003 0.34006 0.34012 0.34018 0.34019 0.34021 0.34027 0.34028 0.34037 0.34054 0.34083 0.34119 0.34135 0.34215 0.34269 0.34282 0.34476 0.34939 0.34974 0.35078 0.35155 0.35208 0.35288 0.35344 0.36297 0.40148 0.41363 0.41441 0.42195 0.44329 0.44515 0.45778 0.45825 0.46100 0.46435 0.47069 0.50035 0.88686 RFO step: Lambda=-1.45820378D-08. 1 2 3 0.00557162 0.00000802 0.00000000 0.00000385 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 3.43255 3.43126 2.41367 2.92020 2.92059 2.09793 2.09830 2.92025 2.09805 2.09820 2.92016 2.09754 2.09799 2.92035 2.09835 2.09807 2.91873 2.09787 2.09860 2.92042 2.09818 2.09822 2.93810 2.09461 2.09611 2.92045 2.09821 2.09841 2.87167 2.09498 2.09162 2.92121 2.09834 2.09832 2.65679 2.69394 2.91805 2.09641 2.09622 2.69295 2.07100 2.68550 2.82123 2.65346 2.07270 2.68047 2.09105 2.09108 2.08946 2.07060 2.82361 2.68781 2.69539 2.68221 2.64928 2.06884 2.65694 2.07045 2.68371 2.06873 2.06997 1.78934 1.97845 1.90781 1.90602 1.90648 1.90697 1.85398 1.97801 1.90796 1.90634 1.90702 1.90656 1.85384 1.97602 1.90715 1.90688 1.90845 1.90711 1.85427 1.97883 1.90672 1.90685 1.90603 1.90753 1.85371 1.97583 1.90822 1.90696 1.90634 1.90842 1.85412 1.97855 1.90764 1.90635 1.90698 1.90653 1.85363 1.96593 1.91528 1.91290 1.90330 1.90722 1.85594 1.97909 1.90689 1.90668 1.90720 1.90614 1.85366 1.96725 1.89298 1.89714 1.92081 1.91765 1.86495 1.97852 1.90852 1.90778 1.90573 1.90558 1.85354 2.12108 2.10620 2.05551 1.97225 1.90496 1.90498 1.91165 1.91210 1.85414 2.13938 2.11360 2.03021 2.06168 2.04662 2.17488 2.11528 2.08653 2.08135 2.16437 2.01950 2.09931 1.93655 1.93671 1.94741 1.87760 1.88145 1.88132 2.09520 2.09663 2.09134 2.09328 2.09082 2.09909 2.18012 2.04394 2.05912 2.15857 2.01648 2.10814 2.12139 2.03539 2.12641 2.09373 2.09180 2.09765 2.08728 2.09907 2.09684 2.09671 2.08660 2.09988 -0.00245 3.13515 0.00242 -3.13919 3.13075 0.99906 -1.02252 0.99956 -1.13212 3.12949 -1.02192 3.12958 1.10800 3.11392 -1.03768 0.98426 -1.03734 1.09424 3.11618 0.98393 3.11552 -1.14573 3.11937 0.98930 -1.03172 -1.03160 3.12151 1.10050 0.98957 -1.14050 3.12167 3.12293 0.99342 -1.02899 0.99207 -1.13744 3.12334 -1.03072 3.12295 1.10055 3.13567 1.00389 -1.01726 -1.01707 3.13434 1.11319 1.00394 -1.12783 3.13420 3.11553 -1.04370 0.98827 -1.03709 1.08686 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0.00003 0.00002 0.00003 0.00000 0.00010 -0.00005 -0.00002 -0.00005 0.00001 0.00001 0.00012 -0.00005 -0.00001 -0.00005 -0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00004 -0.00002 0.00000 -0.00011 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00005 -0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00024 -0.00010 0.00009 -0.00005 -0.00015 -0.00005 0.00000 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00012 -0.00011 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00018 0.00029 -0.00022 -0.00016 0.00017 0.00016 0.00011 0.00014 0.00013 0.00008 0.00019 0.00017 0.00013 0.00039 0.00038 0.00041 0.00041 0.00039 0.00043 0.00038 0.00036 0.00040 0.00033 0.00037 0.00039 0.00035 0.00039 0.00041 0.00038 0.00042 0.00045 0.00002 0.00003 0.00007 0.00003 0.00004 0.00008 0.00000 0.00001 0.00005 0.00048 0.00043 0.00041 0.00044 0.00039 0.00037 0.00043 0.00038 0.00036 0.00027 0.00029 0.00031 0.00026 0.00028 0.00030 0.00021 0.00024 0.00025 -0.00007 -0.00001 -0.00004 -0.00001 0.00005 0.00003 -0.00001 0.00006 0.00003 -0.00018 -0.00015 -0.00021 -0.00018 -0.00015 -0.00021 -0.00023 -0.00021 -0.00027 0.00045 0.00042 0.00041 0.00041 0.00038 0.00037 0.00040 0.00037 0.00036 -0.00670 -0.00644 -0.00670 -0.00644 -0.00652 -0.00627 0.00005 0.00003 0.00005 0.00011 0.00009 0.00011 0.00009 0.00007 0.00009 0.00023 0.00034 -0.00001 0.00009 -0.00030 -0.00027 -0.00005 -0.00002 0.00024 0.00022 0.00022 0.00023 0.00021 0.00022 0.00025 0.00023 0.00023 0.00007 0.00005 -0.00003 -0.00005 0.00006 -0.00006 0.00008 -0.00004 -0.00026 -0.00032 -0.00028 -0.00034 0.00006 0.00000 0.00003 -0.00002 -0.00011 -0.00006 0.00000 0.00005 0.00023 0.00020 0.00030 0.00026 0.00001 -0.00005 0.00004 -0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00001 -0.00004 0.00006 0.00001 0.00007 0.00005 0.00009 0.00007 -0.00004 -0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 3.43251 3.43124 2.41368 2.92021 2.92057 2.09794 2.09831 2.92026 2.09804 2.09819 2.92016 2.09754 2.09798 2.92035 2.09836 2.09808 2.91872 2.09788 2.09862 2.92046 2.09817 2.09822 2.93802 2.09461 2.09612 2.92044 2.09821 2.09842 2.87169 2.09504 2.09160 2.92125 2.09833 2.09831 2.65675 2.69401 2.91806 2.09641 2.09622 2.69299 2.07098 2.68547 2.82124 2.65341 2.07271 2.68052 2.09105 2.09109 2.08947 2.07060 2.82361 2.68781 2.69538 2.68222 2.64928 2.06884 2.65693 2.07046 2.68372 2.06873 2.06998 1.78933 1.97857 1.90777 1.90599 1.90646 1.90694 1.85398 1.97790 1.90801 1.90636 1.90706 1.90657 1.85384 1.97591 1.90719 1.90691 1.90848 1.90714 1.85427 1.97893 1.90667 1.90683 1.90598 1.90754 1.85372 1.97595 1.90817 1.90695 1.90629 1.90840 1.85412 1.97849 1.90770 1.90635 1.90701 1.90651 1.85362 1.96582 1.91531 1.91289 1.90336 1.90725 1.85594 1.97914 1.90687 1.90663 1.90723 1.90611 1.85367 1.96749 1.89288 1.89723 1.92077 1.91751 1.86490 1.97852 1.90856 1.90777 1.90574 1.90555 1.85353 2.12120 2.10609 2.05550 1.97227 1.90494 1.90497 1.91167 1.91210 1.85414 2.13938 2.11360 2.03020 2.06169 2.04662 2.17487 2.11528 2.08656 2.08132 2.16439 2.01949 2.09930 1.93656 1.93672 1.94744 1.87758 1.88145 1.88131 2.09521 2.09665 2.09132 2.09330 2.09081 2.09908 2.18011 2.04393 2.05914 2.15858 2.01647 2.10814 2.12138 2.03539 2.12642 2.09372 2.09180 2.09766 2.08729 2.09907 2.09683 2.09672 2.08662 2.09985 -0.00228 3.13544 0.00221 -3.13935 3.13092 0.99922 -1.02240 0.99971 -1.13199 3.12957 -1.02173 3.12975 1.10813 3.11432 -1.03730 0.98468 -1.03693 1.09464 3.11662 0.98432 3.11588 -1.14532 3.11969 0.98967 -1.03132 -1.03126 3.12190 1.10091 0.98995 -1.14008 3.12212 3.12295 0.99345 -1.02891 0.99210 -1.13739 3.12342 -1.03072 3.12297 1.10060 3.13615 1.00432 -1.01685 -1.01662 3.13474 1.11356 1.00438 -1.12745 3.13456 3.11580 -1.04341 0.98857 -1.03683 1.08714 3.11913 0.98530 3.10927 -1.14193 3.12634 -1.02490 0.99602 -1.02464 1.10730 3.12823 0.99625 3.12818 -1.13408 3.13062 -1.02119 1.00032 0.99989 3.13126 -1.13042 -1.02215 1.10923 3.13073 3.13828 1.00745 -1.01489 1.00654 -1.12429 3.13656 -1.01429 3.13806 1.11572 -1.72598 1.38504 2.44162 -0.73055 0.39285 -2.77932 3.13378 1.00222 -1.01727 -1.01700 3.13462 1.11513 1.00253 -1.12903 3.13466 3.10874 -0.03486 -0.00313 3.13646 -3.11021 0.03862 0.00193 -3.13242 -1.04699 1.03942 3.13777 1.08079 -3.11599 -1.01763 3.10807 -1.08871 1.00964 0.00200 3.13959 -3.13768 -0.00009 3.13794 0.00039 0.00067 -3.13688 0.00538 -3.13572 -3.14049 0.00158 0.00033 -3.13612 3.13471 -0.00174 -3.13939 -0.00292 -0.00152 3.13495 3.14042 -0.00206 -0.00166 3.13905 -0.00053 3.14103 -3.14123 0.00033 -3.14083 0.00034 -0.00006 3.14111 3.14112 -0.00005 -0.00044 3.14157 -0.00011 3.14138 -3.14125 0.00024 0.00026 -3.14115 3.14144 0.00002 0.00001 3.14142 -3.14148 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.020717 0.005570 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.823340e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 3 3 3 3 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 14 14 14 15 15 16 16 17 17 18 19 19 19 20 21 22 22 23 24 24 25 25 26 26 27 18 23 21 4 5 28 29 6 30 31 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 44 45 14 46 47 15 17 19 48 49 16 50 18 21 20 51 20 52 53 54 55 22 23 24 25 26 56 27 57 27 58 59 1.8164 1.8157 1.2773 1.5453 1.5455 1.1102 1.1104 1.5453 1.1102 1.1103 1.5453 1.11 1.1102 1.5454 1.1104 1.1103 1.5445 1.1101 1.1105 1.5454 1.1103 1.1103 1.5548 1.1084 1.1092 1.5454 1.1103 1.1104 1.5196 1.1086 1.1068 1.5458 1.1104 1.1104 1.4059 1.4256 1.5442 1.1094 1.1093 1.425 1.0959 1.4211 1.4929 1.4041 1.0968 1.4184 1.1065 1.1066 1.1057 1.0957 1.4942 1.4223 1.4263 1.4194 1.4019 1.0948 1.406 1.0956 1.4202 1.0947 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 18 4 4 4 5 5 28 3 3 3 6 6 30 3 3 3 7 7 32 4 4 4 8 8 34 5 5 5 9 9 36 6 6 6 10 10 38 7 7 7 11 11 40 8 8 8 12 12 42 9 9 9 13 13 44 10 10 10 14 14 46 11 11 15 12 12 12 19 19 48 13 13 16 15 15 18 13 13 20 1 1 16 14 14 14 52 52 53 17 17 18 2 2 16 21 21 23 1 1 22 22 22 26 23 23 27 24 24 27 25 25 26 1 3 3 3 3 3 3 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 23 5 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 17 17 19 48 49 48 49 49 16 50 50 18 21 21 20 51 51 16 20 20 52 53 54 53 54 54 18 55 55 16 22 22 23 24 24 22 25 25 26 56 56 27 57 57 27 58 58 26 59 59 102.5215 113.3568 109.3094 109.2071 109.2332 109.2615 106.2253 113.3317 109.3182 109.2251 109.2641 109.238 106.2172 113.2176 109.2717 109.2561 109.3463 109.2694 106.2418 113.3785 109.247 109.2546 109.2073 109.2937 106.2097 113.2067 109.333 109.2605 109.225 109.3445 106.2335 113.3628 109.2999 109.2259 109.2617 109.2363 106.205 112.6392 109.7376 109.6009 109.0509 109.2757 106.3373 113.3937 109.2565 109.2445 109.2743 109.2137 106.207 112.715 108.4596 108.698 110.0545 109.8734 106.8536 113.3611 109.3503 109.3078 109.1903 109.1816 106.1999 121.529 120.6763 117.7722 113.0016 109.1464 109.1472 109.5296 109.5555 106.2343 122.5775 121.1001 116.3223 118.1257 117.2626 124.6113 121.1968 119.5494 119.2525 124.0092 115.709 120.2815 110.956 110.9656 111.5783 107.5786 107.7992 107.7916 120.0461 120.1281 119.8251 119.9362 119.7949 120.2689 124.9119 117.109 117.9791 123.677 115.5357 120.7873 121.5467 116.6192 121.8341 119.9618 119.8514 120.1867 119.5925 120.2677 120.1398 120.1326 119.5534 120.314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 23 23 18 18 5 5 5 28 28 28 29 29 29 4 4 4 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 8 8 8 42 42 42 43 43 43 9 9 44 44 45 45 10 10 10 46 46 46 47 47 47 11 11 17 17 11 11 15 15 12 12 12 48 48 48 49 49 49 13 13 50 50 15 15 21 21 15 15 18 18 13 13 51 51 1 1 16 16 2 2 16 16 21 21 24 24 21 21 23 23 1 1 22 22 22 22 56 56 23 23 57 57 24 24 58 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 18 23 23 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 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 16 16 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 16 20 22 25 6 30 31 6 30 31 6 30 31 7 32 33 7 32 33 7 32 33 8 34 35 8 34 35 8 34 35 9 36 37 9 36 37 9 36 37 10 38 39 10 38 39 10 38 39 11 40 41 11 40 41 11 40 41 12 42 43 12 42 43 12 42 43 13 44 45 13 44 45 13 44 45 14 46 47 14 46 47 14 46 47 15 17 15 17 15 17 19 48 49 19 48 49 19 48 49 16 50 16 50 20 51 20 51 52 53 54 52 53 54 52 53 54 18 21 18 21 1 20 1 20 2 22 2 22 18 55 18 55 17 55 17 55 23 24 23 24 1 25 1 25 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25 -0.1406 179.6308 0.1389 -179.8624 179.3787 57.2419 -58.5858 57.2708 -64.866 179.3063 -58.5517 179.3115 63.4838 178.4146 -59.4547 56.394 -59.4352 62.6956 178.5442 56.3753 178.506 -65.6453 178.7265 56.6827 -59.113 -59.1066 178.8496 63.0539 56.6983 -65.3456 178.8587 178.9307 56.9188 -58.9565 56.8416 -65.1703 178.9544 -59.0561 178.932 63.0566 179.6604 57.5187 -58.2846 -58.2736 179.5847 63.7813 57.5217 -64.62 179.5767 178.507 -59.7997 56.6236 -59.4208 62.2725 178.6958 56.4411 178.1344 -65.4423 179.1304 -58.7222 57.0697 -58.7068 63.4406 179.2326 57.0812 179.2286 -64.9794 179.3813 -58.5015 57.3259 57.2994 179.4166 -64.7559 -58.5514 63.5658 179.3932 179.7844 57.6989 -58.1724 57.647 -64.4385 179.6902 -58.1378 179.7767 63.9054 -98.5077 79.7257 140.2785 -41.488 22.8824 -158.8842 179.5495 57.4212 -58.2885 -58.276 179.5957 63.8861 57.4359 -64.6924 179.598 178.1044 -2.0167 -0.1785 179.7004 -178.1846 2.2284 0.1137 -179.4734 -60.002 59.5415 179.7682 61.9113 -178.5452 -58.3185 178.065 -62.3915 57.8352 0.1104 179.8823 -179.7739 -0.002 179.7873 0.0257 0.0336 -179.7279 0.3234 -179.6453 -179.921 0.1103 0.0157 -179.6864 179.6039 -0.0982 -179.8673 -0.1643 -0.0867 179.6163 179.9194 -0.1297 -0.1119 179.839 -0.0309 179.9705 -179.9813 0.02 -179.955 0.0219 -0.0007 179.9762 179.9727 -0.0007 -0.0286 179.998 -0.0102 179.9853 -179.9858 0.0096 0.0174 -179.9734 179.9907 -0.0002 0.0017 179.9925 -179.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.33189999999973 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0.02031 -0.11833 -0.45353 0.59461 0.03683 -0.00131 0.03027 0.00077 0.01460 -0.00908 0.00228 0.01588 0.00929 0.00145 -0.00807 -0.00488 -0.00715 0.00334 -0.00596 -0.00436 0.00056 -0.00079 0.00422 -0.00090 0.00006 -0.00196 0.00066 -0.00020 0.00003 -0.00020 0.00075 -0.00252 -0.00313 -0.00227 0.01191 -0.00201 0.00046 0.00069 0.00008 0.00011 0.00042 -0.00083 -0.00044 -0.00142 -0.00011 0.00225 0.00159 0.00018 0.00011 -0.00007 -0.00033 0.00183 0.00014 0.00004 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00106 0.00051 0.00047 -0.00005 0.00586 0.00420 0.00162 0.00722 0.00360 -0.00426 -0.00481 0.00484 -0.00511 -0.00457 -0.00233 0.00275 0.00594 -0.00593 0.00073 -0.00833 -0.00831 0.00131 -0.00007 -0.00072 -0.00138 0.00108 0.00113 0.00096 0.01962 0.03842 -0.02973 -0.07332 -0.03155 -0.00793 -0.03163 -0.06103 0.02079 -0.00673 0.05504 -0.01049 -0.02783 -0.01322 0.02151 -0.00296 -0.00537 0.05140 0.05185 0.03088 -0.00451 0.01998 0.01061 0.00183 -0.06738 0.06989 -0.03307 -0.11187 0.00425 0.04251 -0.00491 -0.02432 0.00313 0.00413 -0.00457 0.00488 -0.00776 0.00206 0.00046 -0.00003 0.00028 -0.00042 0.00162 0.00057 -0.00076 0.00307 -0.00923 -0.00178 -0.00517 -0.00143 0.00134 0.00938 -0.05967 -0.00071 0.14876 0.05741 -0.06436 0.01532 0.08140 -0.08554 0.14072 0.08464 0.14400 -0.99860 0.06824 0.10233 0.04893 -0.02329 0.19920 -0.12191 0.23452 -0.00476 0.00881 -0.08321 -0.00955 0.02700 0.16003 -0.06856 0.10989 0.01314 0.04408 -0.09526 -0.21884 0.13517 -0.08766 0.28088 0.12565 0.03403 0.31076 -0.13904 -0.25540 0.04892 -0.60494 0.42135 0.20903 -0.33449 -0.36333 -0.11528 0.27468 -0.15634 -0.24211 0.11572 0.09497 -0.03954 -0.07107 0.03300 0.14502 0.12384 -0.18444 -0.40827 -0.18291 -0.08968 -0.01577 -0.17873 0.14749 -0.08060 0.09638 0.18507 -0.03172 0.01261 -0.03762 -0.40935 0.33571 0.71143 0.21878 0.03301 0.64695 -0.27149 0.03295 1.10147 -0.47300 -0.24013 -0.34908 1.82914 0.33347 -0.39077 0.24963 -0.95989 -1.31505 0.88133 -0.08935 0.50672 0.07673 -0.29563 -0.99925 0.04881 0.02944 -0.01557 0.07654 -0.17018 -0.14875 -0.03930 -0.24141 0.02363 -0.02920 -0.04012 -0.16171 -0.46452 -0.21264 -0.13217 -0.67100 0.17204 0.54954 -0.77407 0.12752 -0.16620 0.13098 0.08806 0.21348 0.18577 -0.17918 0.00133 0.33593 -0.83063 -0.32962 -1.06563 -2.24817 -0.05695 0.26919 -0.32306 -1.11209 0.19930 1.64634 -0.15043 0.70535 -0.68181 0.78223 -0.58902 0.22488 -0.21350 0.19705 -0.13062 -0.04369 0.12712 0.67698 -0.59794 -0.11028 0.26538 0.01127 -0.16052 -0.46307 0.83501 0.27144 -0.93243 -0.14339 0.05175 -0.18141 0.02114 -0.09067 -0.22970 -0.37186 -0.08973 -0.13369 0.17235 0.00374 -0.04336 -0.11485 -0.05288 -0.00111 -0.13472 -0.35804 0.47656 -0.15469 0.03360 -0.17834 -0.91862 -0.67637 -1.65196 1.61759 1.66798 -0.08332 0.17427 0.29907 0.19280 0.20887 -0.28211 -0.36187 -0.20781 -0.09552 -0.05260 -0.06340 -0.14276 2.34682 -0.20118 -0.19596 1.81144 -0.19879 0.50922 0.25793 0.00175 0.52767 1.44642 -1.78715 -0.09023 0.00672 -0.20682 0.01103 -0.05645 -0.08138 -0.07047 -0.04420 -0.05974 -0.01819 0.08981 0.04655 0.05915 -0.02297 0.04732 0.03556 -0.00570 0.00678 -0.02145 0.00019 -0.00964 0.02468 0.00152 -0.00227 -0.00894 0.00916 -0.02393 0.06033 0.03629 0.04024 -0.01300 -0.00870 -0.00732 -0.01656 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.0304 1.3665 1.9040 2.3439 -153.3787 -162.1828 -175.8851 6.7182 -12.9858 1.3522 10.4368 1.6327 -12.0695 6.7182 -12.9858 1.3522 -369.3882 -21.3796 -23.5641 -71.6244 -78.5245 68.0766 -17.3259 2.8008 -0.7462 9.9144 -43465.4037 -2437.2803 -879.4077 1490.2494 -712.1176 454.7973 47.7279 96.6552 -20.5760 -7631.5298 -7750.9847 -589.8166 80.7503 12.0934 65.9671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.33189999999973 AuxInfo=1/0/N:19,14,12,10,8,6,4,3,5,7,9,26,27,11,24,25,17,20,15,13,22,16,23,18,21,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:59SO1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s13;s1s16;s14;s17s18;s2s16;s21;s1s22;s22;s23;s24;s25s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s17;s19;s19;s19;s20;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365373 0.0287214 0.0281640 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= 297 297 297 297 297 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 131990 LenC2= 16307 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.57D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1442.94374437885 -1442.31597315261 0.627771226246 -1443.06034897300 -0.744375820392 -1440.67749428012 2.382854692876 -1443.55074568804 -2.873251407912 -1443.58142015256 -0.030674464523 -1443.63829796549 -0.056877812935 -1443.63987203134 -0.001574065848 -1443.64057722647 -0.000705195125 -1443.64060046061 -0.000023234143 -1443.64060485254 -0.000004391930 -1443.64097826775 -0.000373415208 -1443.64098386024 -0.000005592488 -1443.64097778573 0.000006074505 -1443.64098506005 -0.000007274315 -1443.64098534771 -0.000000287666 -1443.64098534991 -0.000000002199 -1443.64098535017 -0.000000000255 -1443.64098535022 -0.000000000058 -1443.64098535 19 1.438500345590e+03 -7.826902026261e+03 2.718467545534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19434881e-02 5.37641853e-01 7.49109286e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 8 6 6 6 6 6 6 6 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 1 1 -0.012650340 0.015765054 0.014675889 0.028880442 -0.040056277 -0.049628412 -0.002449012 0.003092620 -0.005606538 -0.004998897 0.000066041 -0.000116888 0.001803149 -0.003585369 0.005891433 -0.000655595 -0.000912473 0.003213885 0.003994879 0.000494487 -0.000343687 0.000609063 0.002260322 -0.003738995 0.004039777 -0.000654779 -0.000239138 -0.001223445 -0.001646521 0.002569687 -0.002968091 0.001440518 -0.003752306 -0.002823836 0.004153007 -0.003964500 0.020532492 -0.005888109 -0.015924963 -0.002928469 -0.001505194 0.003257807 0.004183152 0.002126388 0.000884035 -0.006697961 -0.013787052 -0.003494760 -0.011171879 0.008394004 0.011533094 0.008814734 0.009282476 0.002554889 0.006127258 -0.000718233 -0.001593310 -0.003514880 0.011184167 0.008742379 -0.016428143 0.023005557 0.027699380 0.014629791 0.004338443 -0.005240460 -0.010658294 -0.006593237 0.003909269 -0.005394655 -0.011492490 -0.002274015 -0.010337354 0.006641933 0.009101203 0.005232063 -0.013104818 -0.010623963 -0.009534268 0.006596759 0.009060749 0.000595316 -0.002838440 -0.008261515 0.002472796 0.008228750 -0.002467733 -0.002000199 -0.007993801 0.002606894 0.000745368 0.002723870 0.008119926 -0.002176445 -0.008101529 0.002581423 -0.000695545 0.002903481 0.008255422 0.002778569 0.007676607 -0.002211525 -0.000518347 -0.002617655 -0.007843166 -0.000097261 -0.002656823 -0.008116038 0.001279313 0.008315513 -0.002578532 -0.002472811 -0.007776563 0.001936674 0.000205189 0.002467153 0.007975888 -0.002509907 -0.006758707 0.001191351 -0.000766023 0.002671557 0.007068647 -0.000550360 -0.002141400 -0.008147523 0.002625265 0.007705382 -0.001663975 0.002950254 0.006668923 0.000802894 0.002240199 -0.004092221 -0.005268532 -0.001930286 -0.007829889 0.001439053 0.000838277 0.001952307 0.008057049 0.001293347 0.007916158 -0.001975889 -0.001112642 -0.001399202 -0.008025550 -0.003726867 -0.005710884 -0.003209215 0.003457459 0.004916699 0.001133123 0.000953871 0.001724478 0.007083904 -0.001320797 -0.007113326 0.001357380 0.008075889 -0.001325351 -0.001293396 -0.004567842 0.002096922 0.003664500 0.007621347 0.003250802 -0.003653282 -0.000820168 0.004802065 0.003475899 -0.001739597 -0.005770011 -0.001880083 -0.005539038 -0.000792084 0.003294167 0.049628412 0.008402997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1443.65828517735 -1443.65840851012 -0.000123332772 -1443.65874200393 -0.000333493806 -1443.65874716368 -0.000005159755 -1443.65874503211 0.000002131567 -1443.65874736732 -0.000002335208 -1443.65874745732 -0.000000090000 -1443.65874745892 -0.000000001595 -1443.65874745936 -0.000000000442 -1443.65874745939 -0.000000000034 -1443.65874746 10 1.436907027021e+03 -7.766428806531e+03 2.689201072683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122406 -18.742024 -9.986353 -9.962625 -9.959805 -9.931342 -9.929523 -9.926352 -9.925976 -9.924114 -9.922642 -9.921203 -9.917711 -9.916311 -9.910875 -9.901295 -9.894186 -9.889442 -9.886580 -9.884834 -9.884560 -9.883626 -9.882918 -9.882455 -9.882106 -9.881872 -9.876479 -7.724354 -5.747106 -5.741799 -5.734519 -0.937553 -0.815005 -0.795581 -0.753342 -0.731609 -0.723065 -0.711146 -0.708720 -0.696692 -0.693829 -0.677649 -0.660671 -0.642041 -0.615894 -0.598029 -0.584080 -0.565517 -0.552174 -0.545305 -0.538914 -0.519995 -0.512608 -0.506454 -0.504067 -0.497699 -0.480611 -0.443329 -0.437676 -0.427655 -0.426770 -0.418101 -0.417013 -0.403348 -0.395759 -0.391818 -0.385824 -0.384416 -0.379635 -0.378126 -0.370981 -0.367532 -0.361747 -0.356722 -0.354996 -0.346872 -0.339248 -0.336014 -0.331837 -0.328862 -0.325114 -0.322559 -0.320318 -0.309947 -0.308329 -0.302109 -0.298108 -0.292005 -0.287638 -0.285883 -0.280617 -0.278835 -0.277441 -0.273893 -0.273132 -0.269702 -0.268095 -0.250805 -0.241739 -0.238830 -0.234972 -0.201955 -0.197613 -0.103337 -0.058581 -0.048015 -0.043617 -0.008631 0.009482 0.022610 0.080293 0.083854 0.086805 0.087354 0.091153 0.094820 0.102836 0.106159 0.111176 0.115603 0.116175 0.121881 0.123428 0.130568 0.132235 0.136367 0.143522 0.144604 0.146404 0.149782 0.153184 0.154092 0.157220 0.159636 0.165983 0.169613 0.170880 0.176669 0.180544 0.181676 0.185642 0.186232 0.187560 0.191687 0.193708 0.197179 0.199088 0.200797 0.201850 0.205161 0.213881 0.219484 0.222405 0.224368 0.234059 0.234632 0.237234 0.239366 0.243982 0.248209 0.250895 0.253246 0.255043 0.261779 0.264763 0.271161 0.278665 0.281346 0.282026 0.286459 0.290301 0.296782 0.303719 0.304726 0.307868 0.309084 0.311058 0.311988 0.318784 0.320956 0.324763 0.327447 0.330795 0.335278 0.340459 0.347832 0.350314 0.352158 0.355574 0.358901 0.361284 0.365087 0.365636 0.371366 0.378495 0.383789 0.384982 0.388043 0.390845 0.397627 0.399365 0.400605 0.406783 0.414768 0.418942 0.422621 0.430608 0.435795 0.440554 0.453380 0.462839 0.465138 0.469092 0.472266 0.481393 0.482732 0.486981 0.491316 0.502681 0.506255 0.508572 0.512402 0.518125 0.528856 0.532185 0.542891 0.545373 0.555110 0.555624 0.558838 0.569930 0.576566 0.582489 0.604881 0.610856 0.622915 0.624316 0.637522 0.639582 0.655455 0.672157 0.678937 0.709911 0.723267 0.749453 0.764108 0.798484 0.809789 0.817187 0.830243 0.832752 0.840421 0.849755 0.860686 0.892666 0.902209 0.915304 0.925430 0.935874 0.943070 0.950629 0.957274 0.967822 0.968053 0.973459 0.977303 0.983860 0.996845 1.001978 1.003054 1.006980 1.015199 1.015583 1.027546 1.034151 1.060375 1.068225 1.086394 1.089850 1.094936 1.107176 1.114890 1.122318 1.126974 1.135145 1.142320 1.148191 1.153624 1.173173 1.175643 1.178539 1.181081 1.184136 1.187685 1.193901 1.200163 1.205375 1.229570 1.240386 1.246171 1.291392 1.310710 1.348401 1.376628 1.382680 1.421577 1.452720 1.470172 1.506705 1.570730 1.703823 5.096969 5.140079 5.296557 7.550163 22.285227 22.429898 22.488624 22.511579 22.534522 22.554730 22.560384 22.570263 22.578009 22.599031 22.622009 22.627342 22.644138 22.661600 22.667980 22.675743 22.681511 22.690545 22.695100 22.695832 22.697115 22.716379 22.722422 22.770471 22.791200 41.566005 191.831257 121.095656 29.117350 15.954561 15.953725 15.953694 15.952729 15.952482 15.955080 15.955306 15.954202 15.954833 15.954577 15.955317 15.954195 15.952926 15.956673 15.958030 15.958051 15.958085 15.958114 15.958934 15.958134 15.958149 15.958172 15.958244 15.958073 15.957732 18.391644 17.451289 17.460231 17.471218 2.571812 1.639650 1.497403 1.676300 1.372017 1.390932 1.492803 1.675719 1.503678 1.570264 1.500937 1.656732 1.582966 1.485159 1.579326 1.503825 1.548571 1.499224 1.587367 1.468990 1.344786 1.177276 1.215548 1.262114 1.407381 1.413916 1.361257 1.169637 1.292314 0.983135 1.143388 1.175268 0.954935 1.294075 1.188206 1.316915 1.054048 1.090398 1.066618 1.252968 1.052255 1.738836 1.362292 1.309690 1.078258 1.153199 1.306412 1.441226 1.425728 1.418871 1.272436 1.300609 1.423661 1.278405 1.215014 1.704984 1.132062 1.218435 1.335128 1.087368 1.259967 1.307900 1.044741 1.168628 1.028852 1.005024 1.499856 1.173177 1.285395 1.496716 2.374713 1.698410 1.729258 1.465852 1.454236 1.546547 1.971911 1.735082 2.556474 1.511573 1.037937 0.969552 1.131108 0.979361 0.952377 1.212039 1.081827 1.386849 1.219943 1.332689 1.524892 1.253708 1.204060 1.218980 1.190634 1.132855 1.156432 1.133214 0.985813 1.072089 1.348022 1.466654 1.310574 1.122602 1.169853 1.239683 1.270971 1.191374 0.871277 1.198828 1.168929 1.172861 1.163454 1.385217 1.140149 1.075225 1.531808 1.131983 1.270676 1.298845 1.417135 1.399473 1.164398 1.463147 1.283381 1.407479 1.249605 1.490760 1.682354 1.348607 1.471519 1.325514 1.615227 1.418024 1.532819 1.371362 1.361405 1.350853 1.909818 1.495593 1.364143 1.464452 1.218878 1.485990 1.101219 1.176362 1.351717 1.547301 1.514489 1.425664 1.813878 1.531931 1.519609 1.811558 1.560564 1.760244 1.597198 1.515078 1.896440 1.596678 1.921688 1.814138 1.763893 1.543903 1.773849 1.552024 1.705546 1.965934 1.825774 1.826409 1.991800 1.974561 2.011215 2.141825 2.145183 1.948869 2.091899 1.747263 2.141739 2.097251 2.085211 1.664883 1.984556 1.904448 1.986099 2.422992 1.956769 2.445299 2.305847 2.443379 2.651781 2.747360 2.024623 2.165973 2.069475 1.714622 1.578452 1.408212 2.088509 2.122911 2.006842 2.707290 3.094662 2.746752 2.571339 2.373673 2.130780 2.062665 2.188979 2.552647 2.166769 2.390082 2.170560 2.311952 2.195302 2.529609 2.585498 2.377640 2.210937 2.504291 2.946190 2.343349 3.061892 3.037356 2.843682 2.903584 3.061688 2.840680 2.728509 3.037975 3.074354 2.747915 2.743827 2.910280 3.060497 3.108081 2.951265 3.008563 2.898651 2.676181 2.775493 3.066042 3.062124 3.040133 2.521201 2.965480 2.590889 2.855330 2.629130 2.822962 2.769775 2.704551 2.874783 2.631191 2.613581 2.760216 2.674001 2.583579 2.678245 2.580210 2.581896 2.656845 2.591788 3.022747 2.954441 2.628456 2.855022 2.783911 2.659752 2.751197 2.695608 2.855563 2.762869 2.846581 2.813956 2.911521 2.897256 2.840881 2.841363 5.193528 13.839253 13.881347 13.876873 29.860541 57.410083 57.406865 57.417341 57.415190 57.416512 57.407749 57.410398 57.410209 57.412324 57.412973 57.408461 57.405090 57.401696 57.393703 57.396760 57.385970 57.374963 57.379922 57.372768 57.390771 57.379506 57.398002 57.391113 57.381763 57.385984 105.843207 495.432437 1.436907027021D+03 PT9655.800S 2017-06-21T05:12:21.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74103 1.22735 0.97795 1.00603 1.08501 0.84957 1.79469 1.79633 1.80613 0.21080 0.21062 0.20925 0.66077 0.68114 0.80410 0.42152 0.48021 0.77111 1.13243 0.85924 0.96916 0.85163 1.21817 1.15777 1.02905 0.39063 0.34329 0.27112 1.17427 0.81419 0.72482 0.60430 0.86621 0.91203 0.89381 0.05315 0.18927 0.15965 1.17427 0.81419 0.72505 0.60367 0.86902 0.91202 0.89241 0.05725 0.18903 0.15886 1.17426 0.81419 0.72447 0.60633 0.86651 0.91363 0.89247 0.05372 0.19032 0.15963 1.17427 0.81419 0.72525 0.60309 0.86951 0.91024 0.89291 0.05874 0.18725 0.15820 1.17426 0.81420 0.72496 0.60527 0.86451 0.91441 0.89498 0.04272 0.18630 0.15332 1.17427 0.81419 0.72510 0.60377 0.86989 0.90896 0.89314 0.05957 0.18492 0.16123 1.17428 0.81418 0.72716 0.60496 0.85999 0.91594 0.89347 0.05100 0.19986 0.15222 1.17427 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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 S O C C C C C C C 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 H H 0.266394 -0.222512 -0.391697 -0.395761 -0.395523 -0.393642 -0.374917 -0.395033 -0.393057 -0.386378 -0.584044 -0.359680 0.543287 -0.371364 -0.541418 0.385012 -0.439614 -0.374029 -0.701532 -0.290062 0.035995 0.392694 -0.356164 -0.350402 -0.296104 -0.243958 -0.228078 0.193493 0.197999 0.195814 0.201348 0.195764 0.198401 0.199976 0.198235 0.199503 0.198078 0.197619 0.199245 0.219027 0.211566 0.195134 0.195915 0.210779 0.218880 0.193014 0.191492 0.200660 0.200817 0.292531 0.252969 0.211706 0.211924 0.217392 0.245199 0.286060 0.247759 0.241803 0.241484 0.00000 -9.93134 -9.92952 -9.92635 -9.92598 -9.92411 -9.92264 -9.92120 -9.91771 -9.91631 -9.91088 -9.90130 -9.89419 -9.88944 -9.88658 -9.88483 -9.88456 -9.88363 -9.88292 -9.88246 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0.18054 0.18168 0.18564 0.18623 0.18756 0.19169 0.19371 0.19718 0.19909 0.20080 0.20185 0.20516 0.21388 0.21948 0.22241 0.22437 0.23406 0.23463 0.23723 0.23937 0.24398 0.24821 0.25089 0.25325 0.25504 0.26178 0.26476 0.27116 0.27867 0.28135 0.28203 0.28646 0.29030 0.29678 0.30372 0.30473 0.30787 0.30908 0.31106 0.31199 0.31878 0.32096 0.32476 0.32745 0.33080 0.33528 0.34046 0.34783 0.35031 0.35216 0.35557 0.35890 0.36128 0.36509 0.36564 0.37137 0.37850 0.38379 0.38498 0.38804 0.39084 0.39763 0.39936 0.40060 0.40678 0.41477 0.41894 0.42262 0.43061 0.43580 0.44055 0.45338 0.46284 0.46514 0.46909 0.47227 0.48139 0.48273 0.48698 0.49132 0.50268 0.50625 0.50857 0.51240 0.51812 0.52886 0.53218 0.54289 0.54537 0.55511 0.55562 0.55884 0.56993 0.57657 0.58249 0.60488 0.61086 0.62291 0.62432 0.63752 0.63958 0.65546 0.67216 0.67894 0.70991 0.72327 0.74945 0.76411 0.79848 0.80979 0.81719 0.83024 0.83275 0.84042 0.84975 0.86069 0.89267 0.90221 0.91530 0.92543 0.93587 0.94307 0.95063 0.95727 0.96782 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74105 1.22731 0.97850 1.00590 1.08666 0.86769 1.79333 1.80006 1.80218 0.21112 0.21030 0.21009 0.64089 0.72441 0.75043 0.41513 0.62331 0.69563 1.13253 0.85917 0.97299 0.87047 1.25198 1.09709 1.01725 0.42592 0.34617 0.28215 1.17431 0.81421 0.72352 0.61912 0.85988 0.90584 0.88531 0.05434 0.19153 0.15716 1.17431 0.81421 0.72342 0.61926 0.86093 0.90602 0.88413 0.05466 0.19428 0.15472 1.17431 0.81421 0.72324 0.62120 0.86035 0.90590 0.88519 0.05614 0.19451 0.15481 1.17431 0.81421 0.72351 0.61887 0.86044 0.90637 0.88408 0.05492 0.19291 0.15518 1.17431 0.81421 0.72339 0.62074 0.85893 0.90547 0.88818 0.04602 0.17949 0.15461 1.17431 0.81421 0.72356 0.61859 0.86073 0.90658 0.88345 0.05318 0.19345 0.15402 1.17432 0.81419 0.72546 0.62138 0.85264 0.90774 0.88615 0.05464 0.20182 0.15374 1.17431 0.81422 0.72387 0.61775 0.86068 0.90681 0.88340 0.05292 0.18683 0.15199 1.17426 0.81414 0.72055 0.69516 0.85835 0.91748 0.90046 0.07600 0.22706 0.19107 1.17432 0.81423 0.72488 0.61178 0.85993 0.90662 0.88247 0.04289 0.18699 0.14923 1.17441 0.81391 0.75517 0.40719 0.89213 0.84678 0.83922 -0.10009 -0.08829 -0.06674 1.17431 0.81428 0.72449 0.60695 0.85487 0.90892 0.88475 0.05839 0.18272 0.14707 1.17437 0.81387 0.75077 0.60211 0.88381 0.86136 0.86734 0.15801 0.19389 0.24451 1.17432 0.81376 0.74827 0.45768 0.90260 0.85848 0.85576 -0.09614 0.00353 -0.10405 1.17441 0.81399 0.75444 0.56326 0.89785 0.86149 0.84552 0.15242 0.20344 0.13505 1.17440 0.81376 0.73677 0.74838 0.83239 0.88656 0.85909 0.06320 0.12922 0.08905 1.17427 0.81436 0.72499 0.68409 0.89142 0.90929 0.89763 0.18286 0.22104 0.19674 1.17435 0.81404 0.74895 0.54216 0.89230 0.85872 0.87226 0.04281 0.14571 0.20385 1.17454 0.81364 0.78085 0.39726 0.88785 0.81331 0.79186 0.03289 0.12473 0.13513 1.17432 0.81378 0.74884 0.46684 0.89445 0.86499 0.85508 -0.03772 -0.06270 -0.09671 1.17441 0.81374 0.73914 0.74098 0.89958 0.81769 0.85741 0.07199 0.10949 0.08948 1.17440 0.81398 0.75636 0.55733 0.89860 0.84193 0.86323 0.05751 0.16833 0.20812 1.17436 0.81405 0.75024 0.53843 0.88066 0.86719 0.87290 0.04878 0.14460 0.20203 1.17439 0.81413 0.75295 0.53797 0.90046 0.86364 0.84784 0.06598 0.18365 0.10635 1.17444 0.81412 0.75900 0.53264 0.91296 0.83971 0.84254 0.16179 0.08677 0.09726 0.51388 0.29056 0.51392 0.29331 0.51387 0.29102 0.51391 0.29318 0.51373 0.28794 0.51386 0.29235 0.51388 0.29394 0.51389 0.29208 0.51367 0.28872 0.51373 0.29502 0.51378 0.29352 0.51380 0.29487 0.51335 0.26898 0.51442 0.27926 0.51368 0.29642 0.51366 0.29755 0.51228 0.28148 0.51335 0.26783 0.51354 0.29846 0.51355 0.29923 0.51418 0.29136 0.51421 0.29076 0.50845 0.20159 0.51524 0.24223 0.51097 0.27951 0.51095 0.27930 0.51143 0.27364 0.51404 0.24276 0.50837 0.20487 0.51368 0.24043 0.51503 0.24779 0.51498 0.24907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 S O C C C C C C C 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 H H 0.216016 -0.255729 -0.385218 -0.385943 -0.389858 -0.384813 -0.365345 -0.382088 -0.392080 -0.372785 -0.574534 -0.353344 0.526312 -0.356739 -0.550038 0.385794 -0.401864 -0.332812 -0.696683 -0.295152 0.047923 0.378821 -0.313919 -0.339797 -0.293247 -0.247364 -0.221227 0.195561 0.192768 0.195112 0.192910 0.198327 0.193793 0.192184 0.194035 0.197608 0.191249 0.192693 0.191322 0.217667 0.206323 0.189906 0.188788 0.206238 0.218825 0.188001 0.187223 0.194454 0.195037 0.289963 0.242536 0.209515 0.209750 0.214929 0.243200 0.286766 0.245887 0.237184 0.235959 0.00000 1.66705927e-02 6.33082232e-01 7.56167048e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0424 1.6091 1.9220 2.5070 -150.1734 -167.1634 -174.5983 4.7396 -12.7274 2.6324 13.8049 -3.1850 -10.6199 4.7396 -12.7274 2.6324 -435.1381 -12.7639 -43.7139 -35.5904 -81.4265 53.7615 -20.8726 5.7867 -9.0581 -3.3278 -45175.1716 -1811.9391 -1112.5157 1345.5813 -612.3629 265.2423 -64.2222 138.4151 -103.3951 -8066.3725 -8204.1465 -485.5336 118.5847 71.0014 33.0286 0 -1443.6587475 8.283E-9 8.946E-6 10.2636283,-2.3679845,-7.8956438,3.5237481,-9.4625312,1.957138 C01 [X(C25H32O1S1)] 0.0166706 0.6330822 0.756167 @ 0.000009155 -0.000017665 -0.000021060 -0.000007775 0.000010219 0.000018195 -0.000005094 -0.000001350 0.000006040 -0.000008634 -0.000001983 0.000000099 0.000003719 0.000001691 -0.000004597 0.000004141 0.000001675 -0.000003912 0.000000605 -0.000001391 0.000002316 -0.000010863 -0.000002100 0.000004870 -0.000007462 0.000008913 -0.000011974 0.000012903 -0.000001166 -0.000004988 0.000024237 -0.000013967 0.000012892 -0.000012915 0.000004563 0.000003418 -0.000005447 0.000004416 0.000001916 0.000010206 0.000006338 -0.000008438 -0.000023832 -0.000011942 -0.000014855 0.000023708 0.000021199 0.000001581 0.000003654 -0.000002898 0.000007635 -0.000037096 -0.000000055 0.000015290 0.000000426 0.000000068 0.000000078 0.000006773 -0.000000286 0.000002709 0.000014447 -0.000029462 -0.000027255 -0.000029527 -0.000021372 -0.000006051 0.000016936 0.000025769 0.000021308 0.000031703 0.000019722 -0.000006373 -0.000002425 -0.000004912 -0.000003697 -0.000006993 -0.000006589 0.000001588 -0.000000192 -0.000000108 0.000004787 -0.000000272 0.000001013 -0.000005907 0.000001020 0.000005187 0.000002439 0.000001990 0.000000329 0.000002687 0.000001129 0.000000990 -0.000000815 0.000000284 -0.000003115 0.000004030 -0.000001302 -0.000000082 0.000000942 0.000000546 0.000003136 0.000004058 -0.000003145 0.000000540 -0.000003849 -0.000001984 -0.000000324 -0.000002914 0.000000176 0.000003279 0.000001628 0.000001834 0.000001855 -0.000000383 0.000001558 -0.000000188 -0.000001397 0.000000885 -0.000002197 0.000004488 -0.000003694 0.000003556 0.000001312 -0.000003412 0.000001410 -0.000000275 -0.000000572 0.000003922 0.000000343 -0.000002496 0.000006512 -0.000002582 -0.000000984 -0.000002139 -0.000000883 0.000003197 0.000000616 -0.000000997 0.000001254 -0.000000181 -0.000002963 -0.000001178 0.000001453 -0.000000042 -0.000004043 0.000000885 0.000001968 0.000005778 0.000002965 0.000003618 -0.000000152 -0.000001871 0.000004120 -0.000000619 -0.000002003 0.000001899 0.000003131 0.000000371 -0.000003586 0.000007200 0.000002656 0.000001338 -0.000001964 -0.000001693 0.000003092 -0.000006682 -0.000004446 -0.000000445 -0.000000779 -0.000002465 0.000002732 -0.000000366 -0.000003120 -0.000003242 -0.000000698 -0.000004180 -0.000001934 348.33189999999973 AuxInfo=1/0/N:19,14,12,10,8,6,4,3,5,7,9,26,27,11,24,25,17,20,15,13,22,16,23,18,21,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:59SO1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s13;s1s16;s14;s17s18;s2s16;s21;s1s22;s22;s23;s24;s25s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s17;s19;s19;s19;s20;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000094687 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H32OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.33189999999973 0 1 AuxInfo=1/0/N:19,14,12,10,8,6,4,3,5,7,9,26,27,11,24,25,17,20,15,13,22,16,23,18,21,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:59SO1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s13;s1s16;s14;s17s18;s2s16;s21;s1s22;s22;s23;s24;s25s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s17;s19;s19;s19;s20;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32767.inp" -scrdir="/scratch/" chk=000094687-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 000094687 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 32 16 12 12 12 12 12 12 12 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 1 1 31.9720718 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 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 1.0078250 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000043 0.069534 0.022492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.802575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2196.6619954469 342 788 342 103 103 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 59 59 59 1.00e+00 60 F C25H32OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.33189999999973 AuxInfo=1/0/N:19,14,12,10,8,6,4,3,5,7,9,26,27,11,24,25,17,20,15,13,22,16,23,18,21,2,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1/rA:59SO1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s13;s1s16;s14;s17s18;s2s16;s21;s1s22;s22;s23;s24;s25s26;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s17;s19;s19;s19;s20;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365373 0.0287214 0.0281640 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= 26565 NPrTT= 131990 LenC2= 16307 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.57D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1442.99284428129 -1442.27761719333 0.715227087962 -1443.09017898412 -0.812561790796 -1443.57919422570 -0.489015241575 -1443.59268612141 -0.013491895710 -1443.65614694151 -0.063460820099 -1443.65807577585 -0.001928834338 -1443.65865225330 -0.000576477453 -1443.65869534068 -0.000043087382 -1443.65871133544 -0.000015994763 -1443.65861320759 0.000098127850 -1443.65861624723 -0.000003039640 -1443.65861087986 0.000005367373 -1443.65861995037 -0.000009070506 -1443.65862050163 -0.000000551264 -1443.65862050981 -0.000000008181 -1443.65862051005 -0.000000000236 -1443.65862051005 0.000000000000 -1443.65862051001 0.000000000033 -1443.65862051 19 1.436907482616e+03 -7.766429499924e+03 2.689201401352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 402653184 MDV= 402412895 LenX= 402412895 LenY= 402295490 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652248 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= 500000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 6.77D+02 1.60D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.75D+02 2.01D+00. 177 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.17D+00 1.09D-01. 176 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 5.11D-04 2.60D-03. 95 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 2.03D-07 3.86D-05. 12 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 2.27D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 4.55D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 816 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.055 -49.031 271.933 45.051 27.973 209.151 629.102 -70.146 594.657 123.346 131.074 407.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8745.600S 2017-06-21T05:49:01.000+02:00 -88.12240 -18.74203 -9.98635 -9.96262 -9.95981 -9.93134 -9.92952 -9.92636 -9.92598 -9.92411 -9.92264 -9.92120 -9.91772 -9.91632 -9.91087 -9.90129 -9.89418 -9.88944 -9.88657 -9.88483 -9.88455 -9.88362 -9.88291 -9.88245 -9.88210 -9.88186 -9.87648 -7.72435 -5.74710 -5.74180 -5.73452 -0.93755 -0.81500 -0.79558 -0.75334 -0.73160 -0.72306 -0.71114 -0.70872 -0.69669 -0.69383 -0.67764 -0.66067 -0.64204 -0.61589 -0.59803 -0.58408 -0.56552 -0.55218 -0.54531 -0.53891 -0.51999 -0.51261 -0.50645 -0.50406 -0.49771 -0.48061 -0.44332 -0.43768 -0.42765 -0.42676 -0.41810 -0.41701 -0.40334 -0.39576 -0.39182 -0.38582 -0.38441 -0.37963 -0.37812 -0.37097 -0.36753 -0.36175 -0.35672 -0.35499 -0.34687 -0.33925 -0.33601 -0.33184 -0.32886 -0.32511 -0.32256 -0.32032 -0.30994 -0.30833 -0.30211 -0.29811 -0.29200 -0.28764 -0.28588 -0.28062 -0.27883 -0.27744 -0.27389 -0.27313 -0.26970 -0.26809 -0.25080 -0.24174 -0.23883 -0.23497 -0.20196 -0.19761 -0.10334 -0.05858 -0.04801 -0.04362 -0.00863 0.00948 0.02261 0.08029 0.08385 0.08681 0.08736 0.09116 0.09483 0.10285 0.10616 0.11117 0.11561 0.11618 0.12188 0.12344 0.13057 0.13224 0.13637 0.14352 0.14461 0.14641 0.14979 0.15319 0.15409 0.15723 0.15964 0.16599 0.16962 0.17089 0.17667 0.18055 0.18168 0.18565 0.18624 0.18757 0.19169 0.19371 0.19718 0.19909 0.20080 0.20186 0.20517 0.21388 0.21949 0.22241 0.22438 0.23406 0.23462 0.23724 0.23937 0.24398 0.24821 0.25090 0.25327 0.25505 0.26178 0.26477 0.27116 0.27867 0.28135 0.28203 0.28645 0.29030 0.29678 0.30372 0.30472 0.30788 0.30909 0.31106 0.31199 0.31876 0.32095 0.32477 0.32745 0.33080 0.33528 0.34046 0.34782 0.35033 0.35214 0.35556 0.35890 0.36129 0.36508 0.36563 0.37137 0.37850 0.38380 0.38499 0.38804 0.39083 0.39764 0.39938 0.40058 0.40677 0.41478 0.41893 0.42263 0.43061 0.43581 0.44056 0.45340 0.46283 0.46515 0.46909 0.47225 0.48139 0.48272 0.48698 0.49131 0.50268 0.50625 0.50857 0.51240 0.51813 0.52885 0.53219 0.54287 0.54538 0.55511 0.55562 0.55884 0.56994 0.57656 0.58248 0.60488 0.61086 0.62292 0.62430 0.63751 0.63959 0.65547 0.67214 0.67892 0.70991 0.72328 0.74944 0.76409 0.79850 0.80978 0.81717 0.83024 0.83274 0.84042 0.84974 0.86069 0.89267 0.90221 0.91530 0.92544 0.93587 0.94306 0.95064 0.95729 0.96782 0.96805 0.97350 0.97731 0.98387 0.99686 1.00199 1.00304 1.00698 1.01520 1.01559 1.02755 1.03415 1.06038 1.06822 1.08640 1.08987 1.09494 1.10715 1.11487 1.12232 1.12698 1.13514 1.14232 1.14818 1.15362 1.17318 1.17564 1.17854 1.18108 1.18413 1.18769 1.19389 1.20015 1.20538 1.22956 1.24039 1.24617 1.29140 1.31072 1.34840 1.37663 1.38265 1.42158 1.45271 1.47016 1.50670 1.57074 1.70381 5.09696 5.14009 5.29656 7.55017 22.28523 22.42990 22.48863 22.51158 22.53453 22.55473 22.56038 22.57027 22.57801 22.59904 22.62202 22.62734 22.64415 22.66161 22.66798 22.67575 22.68152 22.69055 22.69511 22.69584 22.69712 22.71638 22.72242 22.77047 22.79120 41.56600 191.83126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 S O C C C C C C C 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 H H 0.215971 -0.255739 -0.385175 -0.385834 -0.389765 -0.384760 -0.365312 -0.381978 -0.392091 -0.372731 -0.574444 -0.353223 0.526279 -0.356727 -0.550063 0.385852 -0.401740 -0.332902 -0.696661 -0.295135 0.047931 0.378793 -0.313881 -0.339869 -0.293162 -0.247349 -0.221283 0.195528 0.192739 0.195069 0.192866 0.198293 0.193755 0.192149 0.194000 0.197584 0.191234 0.192647 0.191278 0.217656 0.206313 0.189873 0.188752 0.206224 0.218794 0.187956 0.187179 0.194442 0.195016 0.289937 0.242543 0.209500 0.209737 0.214926 0.243201 0.286780 0.245873 0.237180 0.235978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O C C C C C C C C C C C C C C C C C C C C C C C C C 0.215971 -0.255739 0.003092 0.002100 0.002283 0.001389 0.023505 0.001947 0.031878 0.005894 -0.149426 0.021911 0.526279 0.032730 -0.260126 0.385852 -0.159197 -0.332902 -0.062498 -0.051934 0.047931 0.378793 -0.313881 -0.053089 -0.047289 -0.010169 0.014695 0.00000 4.83950651e-03 -8.22676334e-01 -5.43979658e-01 4.38055095e+02 -4.90313232e+01 2.71932916e+02 4.50514148e+01 2.79733481e+01 2.09150779e+02 -36.3490 -9.1050 -3.7619 -2.4547 -0.0021 -0.0015 -0.0014 6.2611 8.1640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.8016 -6.9442 6.0055 17.1085 28.4353 39.0443 43.7205 47.3121 77.5396 81.9610 87.0484 99.4858 118.1645 122.0651 127.5803 138.3231 144.8236 146.3850 154.2357 183.0809 200.3000 220.8166 224.9533 246.8797 273.5457 294.3979 329.3795 342.0537 368.3756 386.2183 406.2840 414.1274 416.5412 436.6324 447.9594 459.1991 480.4910 492.0382 494.2319 558.3433 590.9068 627.2053 658.8656 678.0402 695.4654 717.0707 719.5670 724.2163 727.5206 734.2872 735.7420 753.5310 758.1810 785.2445 806.4981 825.7126 828.1422 839.2435 877.8658 884.6951 886.4589 929.4103 949.0781 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