Gaussian 09 GINC-KIMIK2028 CBGUSER 000243752 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 307.2106031999998 0 1 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4521.inp" -scrdir="/scratch/" chk=000243752.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 000243752 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 19 16 16 16 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 18.9984033 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 8 9 48 12 49 24 6 7 11 25 9 10 16 8 15 26 12 14 13 27 12 28 29 13 30 31 32 19 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 50 24 51 1.3798 1.4344 0.9754 1.428 0.9938 1.2145 1.5595 1.5325 1.5384 1.1228 1.5653 1.5347 1.5335 1.5571 1.5381 1.1184 1.5685 1.572 1.5588 1.1071 1.5409 1.1084 1.1084 1.5539 1.102 1.1013 1.1219 1.5243 1.1179 1.5298 1.5397 1.5177 1.5333 1.1073 1.1091 1.0986 1.098 1.0984 1.5034 1.1106 1.1103 1.3406 1.0964 1.0956 1.098 1.0978 1.0943 1.1017 1.3342 1.0945 1.4802 1.0907 1.4881 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 1 1 1 7 7 12 2 2 2 6 6 13 6 6 6 12 12 28 5 5 5 13 13 30 3 3 3 8 8 10 9 9 9 11 11 19 8 8 8 18 18 20 7 7 7 17 17 34 6 6 6 36 36 37 15 15 15 18 18 39 14 14 17 13 13 13 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22 2 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 49 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 7 12 14 12 14 14 6 13 27 13 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 10 32 10 32 32 11 19 33 19 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 50 50 24 51 51 22 23 23 110.5175 110.7437 111.0259 104.0571 108.1435 119.0353 107.8201 106.2531 99.9755 107.978 113.9656 114.9744 108.606 111.0214 108.8081 111.3386 109.5997 111.1687 107.6135 108.2314 107.8658 103.0886 105.0261 114.4372 110.8424 114.5948 112.883 105.1523 108.2847 105.4805 111.9475 112.9513 113.1722 110.1888 110.5305 108.8818 108.2199 105.5401 104.5961 111.8206 111.6343 110.7844 111.9366 106.1922 111.1301 110.4491 101.0997 114.795 109.182 109.2905 106.0645 111.596 107.5856 112.6294 109.8184 109.0012 107.6304 112.4329 109.7394 107.9561 112.5502 106.593 111.938 109.587 110.4548 109.5553 109.5707 105.5331 112.8163 111.3843 110.8541 107.4376 108.1876 105.8381 111.3708 110.5199 109.3373 109.3923 110.9678 105.0745 115.6446 122.5986 121.7535 111.2742 112.3088 110.9935 107.3569 107.0478 107.6105 110.747 112.3391 111.0668 107.7475 106.9725 107.7403 123.8707 114.4233 121.6754 122.979 122.6854 114.3294 122.1047 122.9587 114.9366 122.3391 121.8839 115.7769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 48 48 48 49 49 49 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 9 11 11 11 33 33 33 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 50 50 21 21 51 51 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 13 27 8 10 32 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 13 30 31 13 30 31 13 30 31 2 13 27 2 13 27 2 13 27 12 28 29 12 28 29 12 28 29 36 37 38 36 37 38 36 37 38 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 3 10 32 3 10 32 3 10 32 18 20 21 18 20 21 18 20 21 11 19 33 11 19 33 11 19 33 3 8 32 3 8 32 3 8 32 9 19 33 9 19 33 9 19 33 41 42 43 41 42 43 41 42 43 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 50 24 50 24 51 24 51 4 23 4 23 4 22 4 22 -69.8048 175.7111 54.7167 76.1579 -52.4469 -168.0701 173.7925 -65.6919 58.1533 44.5751 165.0907 -71.0641 -68.11 52.4056 176.2507 61.8014 -175.3367 -55.6244 -177.4684 -54.6066 65.1058 -56.4918 66.3701 -173.9176 -35.6436 84.3068 -156.8805 -159.8396 -39.8892 78.9235 78.3961 -161.6535 -42.8408 -151.0 -36.7142 86.5052 93.6824 -152.0318 -28.8124 -31.3711 82.9147 -153.8659 55.2157 -66.9552 176.7804 165.828 43.6571 -72.6073 -70.3887 167.4404 51.176 -68.4766 52.4458 170.0147 -178.9438 -58.0213 59.5476 53.7097 174.6322 -67.7989 65.6081 -48.4594 -179.924 -57.3559 -171.4233 57.112 -175.7113 70.2213 -61.2434 -175.6661 62.5763 -53.2783 -54.169 -175.9266 68.2188 63.8131 -57.9444 -173.7991 157.5437 -76.2191 46.8743 -85.6092 40.628 163.7214 44.0184 170.2556 -66.651 60.4215 179.1831 -62.3678 -55.8158 62.9459 -178.605 172.8011 -68.4373 50.0119 135.4235 -101.5775 17.9471 15.8841 138.8832 -101.5922 -106.6941 16.3049 135.8295 82.3845 -44.2032 -167.2385 -154.7176 78.6947 -44.3406 -40.4702 -167.0579 69.9068 11.9816 -110.3627 127.9567 -108.6604 128.9953 7.3147 133.0185 10.6742 -111.0064 177.1726 -62.443 58.0692 -63.6543 56.73 177.2422 58.4887 178.873 -60.6147 55.8578 -124.7916 -65.7365 113.6141 176.9014 -3.748 -172.8425 -52.3072 68.444 -54.272 66.2633 -172.9855 66.8734 -172.5913 -51.8401 123.327 -58.6607 3.4974 -178.4904 -114.6699 63.3424 51.536 -70.2781 174.5305 173.3117 51.4976 -63.6938 -71.3546 166.8313 51.6399 -54.3362 126.3072 68.1296 -111.227 -176.3924 4.251 1.6063 -179.3583 -179.0822 -0.0468 -1.0616 178.8999 -178.9349 1.0266 -178.8088 1.1263 2.0822 -177.9827 178.5177 -1.4178 -1.4467 178.6178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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= 19701 NPrTT= 99375 LenC2= 17631 LenP2D= 56182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.26D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00217 0.00257 0.00307 0.00445 0.00495 0.00603 0.00656 0.00776 0.00787 0.00812 0.01199 0.01446 0.01523 0.01633 0.01725 0.01897 0.02065 0.02155 0.02258 0.02577 0.02950 0.03427 0.03552 0.03776 0.03997 0.04081 0.04219 0.04306 0.04358 0.04536 0.04631 0.04877 0.04909 0.05021 0.05073 0.05205 0.05317 0.05456 0.05503 0.05546 0.05578 0.05610 0.05634 0.05753 0.05763 0.05769 0.05905 0.05999 0.06270 0.06570 0.06797 0.07000 0.07286 0.07764 0.08003 0.08191 0.08433 0.08500 0.08704 0.08986 0.09306 0.09471 0.10592 0.11313 0.11862 0.13067 0.14140 0.14642 0.15014 0.15340 0.15758 0.15865 0.15957 0.15993 0.16002 0.16006 0.16012 0.16035 0.16053 0.16069 0.16144 0.16301 0.16401 0.16602 0.17304 0.17363 0.19154 0.19640 0.20815 0.21672 0.22614 0.23336 0.23525 0.24660 0.25004 0.25324 0.25950 0.26928 0.26961 0.27231 0.27942 0.28122 0.28659 0.28733 0.28896 0.29130 0.29917 0.30312 0.30955 0.31085 0.31308 0.31517 0.31814 0.32006 0.32215 0.32349 0.32589 0.32707 0.32738 0.32815 0.32889 0.32910 0.33010 0.33535 0.33732 0.33763 0.33870 0.33911 0.33951 0.34052 0.34107 0.34252 0.34302 0.34407 0.34578 0.34727 0.34827 0.35405 0.40612 0.40710 0.42312 0.49762 0.52209 0.53923 0.58216 0.94206 RFO step: Lambda=-1.52245532D-07. 1 2 0.00047716 0.00000028 0.00000047 0.00000039 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 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 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 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 2.83597 2.77605 1.87114 2.79431 1.87057 2.41223 2.94265 2.91387 2.93391 2.10256 2.95294 2.91823 2.92815 2.94025 2.93066 2.09353 2.95155 2.99569 2.94476 2.10870 2.93347 2.09486 2.10250 2.97081 2.09143 2.08758 2.09697 2.91116 2.09194 2.89753 2.97520 2.86906 2.93268 2.08957 2.09066 2.08159 2.08491 2.08908 2.86355 2.09707 2.08772 2.58329 2.08933 2.09276 2.08876 2.08608 2.08383 2.07712 2.57218 2.07510 2.79305 2.07343 2.80387 2.07160 1.90804 1.88966 1.98433 1.81897 1.85378 2.08231 1.84553 1.86471 1.71778 1.87211 1.98919 2.00329 1.91625 1.95435 1.91120 1.93381 1.90922 1.92669 1.87638 1.90556 1.83585 1.75513 1.82153 2.02216 1.96886 2.02169 2.02741 1.89048 1.91273 1.82958 1.88682 1.91356 1.98619 1.90343 1.95081 1.87204 1.88409 1.86166 1.81999 1.94036 1.95190 1.94024 1.94278 1.87006 1.89238 1.95960 1.89362 1.98186 1.85103 1.88044 1.83310 1.96719 1.85334 1.99557 1.91887 1.89039 1.86576 1.95937 1.93014 1.88807 1.97191 1.85002 1.98048 1.90191 1.89175 1.91078 1.90148 1.87448 1.95006 1.94869 1.91472 1.89595 1.89312 1.85825 1.94807 1.89946 1.91889 1.91366 1.91990 1.86175 2.02097 2.12742 2.13478 1.94219 1.93953 1.92927 1.87955 1.88402 1.88708 1.89373 1.95654 1.92284 1.88577 1.91379 1.89064 2.16258 2.01441 2.10349 2.14965 2.11039 2.02311 2.12283 2.12815 2.03217 2.12926 2.12299 2.03091 -1.34734 2.88374 0.79671 2.87158 0.66772 -1.40862 3.11292 -1.08772 1.08601 0.81776 2.90031 -1.20915 -1.14816 0.93438 3.10811 0.99399 3.12333 -1.05820 -3.13128 -1.00194 1.09972 -1.03296 1.09638 -3.08515 -0.56748 1.52480 -2.66881 -2.80402 -0.71174 1.37783 1.39058 -2.80033 -0.71076 -2.84978 -0.76433 1.27585 1.45242 -2.74531 -0.70513 -0.76712 1.31833 -2.92468 0.97421 -1.11496 3.11412 2.86272 0.77354 -1.28056 -1.22049 2.97352 0.91942 -1.14553 0.98176 3.03753 -3.05302 -0.92573 1.13004 0.98349 3.11078 -1.11664 1.13006 -0.79046 3.10480 -1.00353 -2.92406 0.97121 -3.08047 1.28220 -1.10572 -3.00821 1.14118 -0.89361 -0.88796 -3.02176 1.22664 1.17114 -0.96266 -2.99744 2.84610 -1.24621 0.81542 -1.46943 0.72144 2.78307 0.89556 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-0.00003 -0.00009 -0.00001 -0.00005 0.00002 -0.00020 -0.00016 0.00007 -0.00020 0.00020 0.00036 -0.00002 0.00001 -0.00013 0.00012 0.00027 -0.00023 -0.00002 0.00007 -0.00012 0.00002 0.00016 -0.00011 -0.00005 -0.00012 0.00001 0.00008 0.00014 -0.00011 0.00006 -0.00001 -0.00013 0.00004 0.00013 -0.00010 -0.00012 0.00032 -0.00013 0.00012 0.00013 -0.00032 0.00010 -0.00013 0.00014 -0.00001 -0.00007 -0.00003 -0.00026 -0.00005 0.00023 -0.00006 -0.00005 0.00021 -0.00012 0.00006 0.00022 -0.00009 -0.00004 0.00000 -0.00012 0.00011 0.00003 -0.00002 0.00006 -0.00005 -0.00003 0.00001 0.00013 -0.00005 -0.00003 -0.00002 -0.00009 0.00002 -0.00002 0.00023 -0.00015 0.00001 -0.00002 -0.00006 -0.00005 0.00014 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00005 -0.00004 -0.00002 0.00005 0.00004 0.00004 -0.00008 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00007 -0.00013 0.00021 -0.00007 0.00008 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00006 0.00011 0.00257 0.00248 0.00268 0.00019 0.00050 0.00012 -0.00044 -0.00032 -0.00070 0.00009 0.00022 -0.00016 -0.00027 -0.00015 -0.00053 0.00004 0.00009 -0.00008 -0.00056 -0.00051 -0.00068 -0.00006 0.00000 -0.00017 -0.00008 -0.00009 -0.00013 0.00050 0.00048 0.00045 0.00007 0.00005 0.00002 -0.00025 -0.00019 -0.00022 -0.00029 -0.00024 -0.00027 -0.00031 -0.00025 -0.00028 0.00039 0.00010 0.00037 0.00044 0.00014 0.00041 0.00071 0.00042 0.00068 0.00047 0.00071 0.00072 0.00040 0.00064 0.00066 0.00020 0.00044 0.00046 -0.00008 0.00006 -0.00002 -0.00016 -0.00003 -0.00011 -0.00014 0.00000 -0.00008 0.00012 0.00020 0.00015 0.00015 0.00023 0.00018 0.00029 0.00037 0.00032 0.00035 0.00005 0.00024 0.00025 -0.00005 0.00014 0.00045 0.00015 0.00034 0.00005 0.00001 0.00004 0.00003 0.00000 0.00003 -0.00014 -0.00017 -0.00014 0.00018 0.00002 0.00019 0.00009 -0.00008 0.00009 -0.00004 -0.00021 -0.00004 -0.00053 -0.00011 -0.00015 -0.00013 0.00030 0.00026 -0.00038 0.00005 0.00001 0.00001 0.00008 0.00018 0.00011 0.00018 0.00028 0.00020 0.00027 0.00037 0.00021 0.00020 0.00021 0.00002 0.00002 0.00003 -0.00010 -0.00011 -0.00010 0.00011 0.00015 0.00006 0.00009 0.00009 0.00013 -0.00062 -0.00064 -0.00058 -0.00072 -0.00073 -0.00068 -0.00069 -0.00070 -0.00065 -0.00023 -0.00014 -0.00012 -0.00003 -0.00010 -0.00001 0.00004 -0.00008 0.00002 -0.00001 -0.00013 -0.00003 -0.00008 -0.00020 -0.00010 -0.00022 -0.00026 -0.00022 -0.00025 -0.00016 -0.00020 -0.00006 -0.00003 -0.00002 0.00000 0.00004 0.00004 -0.00004 -0.00004 -0.00016 -0.00004 -0.00018 -0.00006 0.00017 0.00004 0.00017 0.00005 2.83599 2.77608 1.87113 2.79433 1.87065 2.41232 2.94262 2.91387 2.93390 2.10251 2.95296 2.91820 2.92812 2.94017 2.93072 2.09349 2.95160 2.99575 2.94457 2.10869 2.93326 2.09488 2.10265 2.97088 2.09147 2.08759 2.09696 2.91121 2.09192 2.89758 2.97523 2.86907 2.93280 2.08959 2.09061 2.08160 2.08486 2.08910 2.86348 2.09706 2.08772 2.58330 2.08931 2.09273 2.08874 2.08607 2.08381 2.07713 2.57219 2.07508 2.79301 2.07340 2.80378 2.07159 1.90799 1.88968 1.98413 1.81882 1.85385 2.08212 1.84572 1.86508 1.71777 1.87212 1.98906 2.00341 1.91652 1.95413 1.91118 1.93388 1.90911 1.92671 1.87654 1.90545 1.83580 1.75501 1.82154 2.02224 1.96900 2.02158 2.02747 1.89047 1.91259 1.82962 1.88695 1.91346 1.98606 1.90375 1.95068 1.87216 1.88421 1.86134 1.82009 1.94023 1.95204 1.94023 1.94270 1.87003 1.89213 1.95955 1.89385 1.98180 1.85098 1.88065 1.83298 1.96725 1.85356 1.99548 1.91883 1.89039 1.86564 1.95949 1.93017 1.88805 1.97197 1.84997 1.98045 1.90192 1.89188 1.91073 1.90144 1.87446 1.94997 1.94871 1.91470 1.89617 1.89297 1.85826 1.94804 1.89940 1.91884 1.91380 1.91993 1.86171 2.02098 2.12740 2.13479 1.94214 1.93949 1.92925 1.87960 1.88406 1.88712 1.89365 1.95655 1.92285 1.88580 1.91379 1.89067 2.16251 2.01428 2.10370 2.14958 2.11047 2.02310 2.12283 2.12813 2.03217 2.12922 2.12293 2.03101 -1.34477 2.88622 0.79940 2.87178 0.66821 -1.40850 3.11248 -1.08803 1.08531 0.81785 2.90052 -1.20931 -1.14844 0.93424 3.10759 0.99403 3.12342 -1.05828 -3.13184 -1.00245 1.09904 -1.03301 1.09638 -3.08532 -0.56755 1.52470 -2.66894 -2.80352 -0.71126 1.37828 1.39065 -2.80028 -0.71074 -2.85003 -0.76452 1.27563 1.45213 -2.74555 -0.70540 -0.76743 1.31807 -2.92496 0.97461 -1.11486 3.11449 2.86315 0.77369 -1.28015 -1.21978 2.97394 0.92010 -1.14506 0.98247 3.03825 -3.05262 -0.92509 1.13069 0.98369 3.11122 -1.11618 1.12999 -0.79040 3.10478 -1.00370 -2.92408 0.97110 -3.08060 1.28220 -1.10581 -3.00809 1.14138 -0.89346 -0.88781 -3.02153 1.22682 1.17143 -0.96229 -2.99712 2.84646 -1.24616 0.81566 -1.46918 0.72139 2.78321 0.89601 3.08658 -1.13479 0.99630 3.06397 -1.15692 -0.98719 1.08048 -3.14041 2.90769 -1.30783 0.75447 2.60937 -1.49063 0.57662 0.43433 2.61751 -1.59842 -1.58754 0.59564 2.66290 1.33395 -0.82019 -2.86479 -2.84197 1.28707 -0.75752 -0.84203 -2.99617 1.24242 0.07924 -2.08612 2.06665 -2.01302 2.10481 -0.02561 2.18688 0.02152 -2.10890 3.05283 -1.13585 0.95955 -1.13864 0.95587 3.05126 1.00725 3.10176 -1.08603 0.97598 -2.17021 -1.13768 1.99931 3.10309 -0.04310 -3.10985 -1.02872 1.07813 -1.05545 1.02568 3.13252 1.06417 -3.13788 -1.03104 2.13986 -1.08053 0.04945 3.11224 -2.01529 1.04750 0.85833 -1.25616 2.99385 2.98715 0.87266 -1.16051 -1.25093 2.91777 0.88460 -0.93269 2.21352 1.17341 -1.96356 -3.06758 0.07863 0.02604 -3.12587 -3.12045 0.01082 -0.03727 3.09374 -3.09622 0.03479 3.14032 -0.00901 0.00857 -3.14076 -3.13517 0.01413 0.01645 -3.11743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000014 0.002987 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.919792e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 8 9 48 12 49 24 6 7 11 25 9 10 16 8 15 26 12 14 13 27 12 28 29 13 30 31 32 19 33 18 20 21 17 34 35 36 37 38 18 39 40 22 41 42 43 44 45 46 23 47 24 50 24 51 1.5007 1.469 0.9902 1.4787 0.9899 1.2765 1.5572 1.542 1.5526 1.1126 1.5626 1.5443 1.5495 1.5559 1.5508 1.1078 1.5619 1.5853 1.5583 1.1159 1.5523 1.1086 1.1126 1.5721 1.1067 1.1047 1.1097 1.5405 1.107 1.5333 1.5744 1.5182 1.5519 1.1058 1.1063 1.1015 1.1033 1.1055 1.5153 1.1097 1.1048 1.367 1.1056 1.1074 1.1053 1.1039 1.1027 1.0992 1.3611 1.0981 1.478 1.0972 1.4837 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 12 6 6 6 7 7 11 5 5 5 9 9 10 5 5 5 8 8 15 1 1 1 7 7 12 2 2 2 6 6 13 6 6 6 12 12 28 5 5 5 13 13 30 3 3 3 8 8 10 9 9 9 11 11 19 8 8 8 18 18 20 7 7 7 17 17 34 6 6 6 36 36 37 15 15 15 18 18 39 14 14 17 13 13 13 41 41 42 14 14 14 44 44 45 14 14 23 18 18 24 21 21 24 4 4 22 2 3 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 48 49 7 11 25 11 25 25 9 10 16 10 16 16 8 15 26 15 26 26 7 12 14 12 14 14 6 13 27 13 27 27 12 28 29 28 29 29 13 30 31 30 31 31 8 10 32 10 32 32 11 19 33 19 33 33 18 20 21 20 21 21 17 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 22 22 41 42 43 42 43 43 44 45 46 45 46 46 23 47 47 24 50 50 24 51 51 22 23 23 109.3226 108.2693 113.6937 104.2194 106.2138 119.3078 105.7409 106.8403 98.4217 107.264 113.9724 114.7799 109.7931 111.9763 109.5037 110.7991 109.3905 110.3915 107.5084 109.1804 105.1867 100.5615 104.3661 115.8612 112.8076 115.8341 116.1618 108.3165 109.5911 104.827 108.1067 109.6389 113.8002 109.0587 111.7734 107.2602 107.9502 106.6651 104.2776 111.1747 111.8357 111.1676 111.3128 107.1467 108.4256 112.2771 108.4967 113.552 106.0562 107.7414 105.0292 112.7117 106.1884 114.3378 109.9434 108.3115 106.9002 112.2638 110.5889 108.1785 112.9823 105.9983 113.4731 108.9716 108.3895 109.4797 108.9466 107.3998 111.7302 111.6516 109.7053 108.6298 108.4676 106.4698 111.616 108.8308 109.9442 109.6447 110.0023 106.6702 115.7933 121.8922 122.3139 111.2795 111.1269 110.5388 107.6905 107.9465 108.1218 108.5026 112.1013 110.1706 108.0468 109.652 108.3255 123.9066 115.4172 120.521 123.1658 120.9163 115.9155 121.6291 121.9338 116.4345 121.9976 121.6383 116.3625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 48 48 48 49 49 49 7 7 7 11 11 11 25 25 25 6 6 6 11 11 11 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 5 5 5 9 9 9 10 10 10 5 5 5 15 15 15 26 26 26 5 5 5 8 8 8 26 26 26 1 1 1 7 7 7 14 14 14 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 9 9 9 11 11 11 33 33 33 8 8 20 20 21 21 8 8 8 18 18 18 21 21 21 8 8 18 18 20 20 7 7 7 34 34 34 35 35 35 15 15 39 39 40 40 14 14 17 17 14 14 47 47 18 18 50 50 21 21 51 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 13 27 8 10 32 9 10 16 9 10 16 9 10 16 8 15 26 8 15 26 8 15 26 13 30 31 13 30 31 13 30 31 2 13 27 2 13 27 2 13 27 12 28 29 12 28 29 12 28 29 36 37 38 36 37 38 36 37 38 1 12 14 1 12 14 1 12 14 17 34 35 17 34 35 17 34 35 3 10 32 3 10 32 3 10 32 18 20 21 18 20 21 18 20 21 11 19 33 11 19 33 11 19 33 3 8 32 3 8 32 3 8 32 9 19 33 9 19 33 9 19 33 41 42 43 41 42 43 41 42 43 17 22 17 22 17 22 44 45 46 44 45 46 44 45 46 23 47 23 47 23 47 18 39 40 18 39 40 18 39 40 14 22 14 22 14 22 24 50 24 50 24 51 24 51 4 23 4 23 4 22 4 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.21610 0.50389 0.15351 0.18652 0.43401 -0.06216 -0.28235 -0.24373 0.25861 0.02672 -0.34515 -0.17023 -0.08419 0.74036 0.09831 0.20948 0.13227 -0.23358 0.12624 0.40570 -1.43863 -0.37589 0.58634 -1.28542 0.16770 0.33959 0.90564 -0.05450 -0.38973 0.39858 0.16737 -0.47455 -0.69148 -0.63490 0.06334 0.78424 1.39376 0.02551 -0.02272 0.99519 0.81196 -1.02794 0.69180 -0.51601 0.59497 1.71708 -0.00804 1.78920 -0.66434 -0.87825 0.19201 -0.51875 0.26280 2.23318 1.19138 0.86920 0.69049 -0.00709 0.13544 0.03678 0.24760 0.13280 -0.06818 -0.07523 -0.12562 -0.08589 0.01970 0.03349 0.06735 0.00302 0.04811 0.00872 -0.00274 -0.03388 0.00078 0.00661 -0.02109 0.03086 -0.02730 -0.00903 0.06927 -0.02733 0.00185 -0.01870 -0.00412 0.01231 1 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 -6.1204 0.6011 -2.3628 6.5881 -184.5069 -138.2524 -141.1070 1.9076 -12.6686 5.8083 -29.8848 16.3697 13.5151 1.9076 -12.6686 5.8083 -137.9002 -20.4299 6.5681 -2.9698 44.0351 -28.5638 -6.5780 8.0011 9.6358 6.6877 -9896.2818 -1863.8870 -922.9293 147.2197 -316.8910 -139.1896 6.1867 41.1986 -20.5596 -1494.2462 -1508.0258 -445.1198 106.9168 13.2670 -13.4216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2106031999998 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5353757 0.1480884 0.1348952 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= 282 282 283 283 283 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 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= 19701 NPrTT= 99375 LenC2= 17562 LenP2D= 55781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.67D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 283 283 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1101.88355090615 -1102.06322621119 -0.179675305036 -1102.25520598671 -0.191979775525 -1098.59802118244 3.657184804268 -1102.02971952217 -3.431698339722 -1102.36887780666 -0.339158284493 -1102.37963995341 -0.010762146753 -1102.38076436768 -0.001124414263 -1102.38109152944 -0.000327161767 -1102.38109736431 -0.000005834862 -1102.38167757329 -0.000580208985 -1102.38168686701 -0.000009293720 -1102.38168541811 0.000001448902 -1102.38168713521 -0.000001717106 -1102.38168721418 -0.000000078966 -1102.38168721677 -0.000000002595 -1102.38168721717 -0.000000000392 -1102.38168721722 -0.000000000050 -1102.38168721716 0.000000000063 -1102.38168722 19 1.098076503829e+03 -7.233667899415e+03 2.703112455974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. -2.40795252e+00 2.36479705e-01 -9.29594261e-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 9 8 8 8 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 0.007902955 -0.031793349 0.058511369 -0.022759782 0.006123913 -0.007399978 -0.000219274 0.025606207 -0.022652584 0.077120881 -0.022250012 0.030921066 -0.001375148 0.003720305 0.001159658 0.001587626 -0.008663525 0.013824060 -0.003837654 -0.000514672 -0.001972007 -0.009297220 0.022422214 -0.041029523 0.004258109 -0.003253472 -0.011571198 -0.004153669 -0.000471372 0.011904790 0.002697362 -0.004562989 -0.003623419 0.004399274 0.003887531 0.011044614 0.000171847 -0.001196652 -0.002090972 0.008252216 0.001675384 0.002876094 -0.003825812 -0.005648091 -0.001091433 -0.006363547 -0.002568594 -0.004805496 0.005365096 -0.010745064 -0.007039464 -0.017369839 0.002845923 -0.007074773 -0.007665418 -0.003343646 0.001163562 0.002069035 0.012062219 -0.012249083 -0.023870349 0.005746195 -0.008551406 0.019758988 -0.001203147 0.010542237 0.021051795 -0.006529183 0.008883411 -0.069885083 0.021467163 -0.027145580 0.000246711 0.004993530 -0.005249628 -0.000767935 -0.004449408 0.005959239 0.006516674 -0.004778463 0.003136084 0.000220064 -0.003264475 -0.000777951 0.003390208 0.002321012 -0.000549200 0.001211296 0.001123441 -0.003521409 -0.000454642 -0.002194541 0.001175513 -0.005620374 -0.012794983 -0.003051980 0.004240813 0.001417231 0.007055326 -0.000333889 0.001749922 -0.000720828 0.000618785 0.003492959 0.000435568 -0.000639865 -0.002687934 -0.005953246 -0.000863096 -0.001983793 -0.003330002 0.000159087 0.003521720 0.000458624 -0.003061216 0.001022001 0.000512659 0.000935844 0.003451428 0.001339180 -0.001367436 -0.005615014 -0.002669886 0.005729616 -0.000557990 0.004725380 -0.004203258 0.002587261 0.002299161 0.004639496 -0.003419201 -0.000722922 -0.002873332 -0.003208072 -0.004643616 0.001135874 -0.002058149 0.001249055 0.001453181 0.002749315 -0.000144911 -0.000296103 0.012567250 0.006312067 0.004348468 0.004027647 0.004951754 -0.000094186 -0.004751193 -0.002310711 0.001716824 0.003925213 0.001502734 0.077120881 0.013251729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.41114094262 -1102.41116510210 -0.000024159485 -1102.41116483040 0.000000271698 -1102.41116525177 -0.000000421369 -1102.41116526066 -0.000000008885 -1102.41116527752 -0.000000016865 -1102.41116527854 -0.000000001014 -1102.41116527853 0.000000000005 -1102.41116527858 -0.000000000044 -1102.41116528 9 1.096884798943e+03 -7.177754722278e+03 2.676201441494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.248110 -18.783849 -18.766911 -18.731513 -10.000960 -9.975360 -9.969810 -9.951943 -9.944791 -9.930866 -9.920651 -9.920636 -9.918218 -9.916844 -9.910408 -9.908185 -9.906892 -9.906363 -9.904796 -9.901149 -9.897407 -9.896642 -9.884087 -9.883920 -1.066009 -0.952324 -0.934114 -0.921255 -0.802848 -0.787165 -0.739794 -0.730604 -0.709550 -0.693462 -0.676607 -0.662221 -0.635705 -0.620424 -0.615861 -0.596280 -0.577549 -0.564580 -0.543026 -0.526877 -0.500888 -0.498507 -0.495440 -0.467892 -0.465175 -0.455876 -0.447394 -0.432775 -0.423922 -0.421934 -0.415139 -0.409149 -0.405299 -0.398416 -0.384670 -0.382106 -0.374570 -0.365832 -0.362098 -0.358456 -0.355924 -0.350672 -0.343923 -0.342572 -0.338431 -0.336794 -0.332100 -0.327279 -0.320503 -0.315806 -0.310511 -0.308115 -0.305889 -0.302160 -0.294947 -0.289510 -0.288141 -0.276608 -0.271106 -0.268170 -0.260193 -0.241321 -0.236762 -0.225860 -0.219804 -0.182922 -0.091116 -0.036556 -0.004062 0.023226 0.033535 0.059636 0.069270 0.074300 0.078382 0.083014 0.085673 0.091834 0.097291 0.102381 0.105188 0.112632 0.116297 0.121164 0.126189 0.130557 0.132989 0.135239 0.136434 0.143566 0.143981 0.152604 0.153214 0.157506 0.161607 0.166796 0.167504 0.171429 0.173107 0.179337 0.181208 0.185019 0.189335 0.196126 0.198323 0.199721 0.204290 0.209144 0.211697 0.219936 0.222416 0.225219 0.230382 0.234287 0.241411 0.245763 0.260220 0.264243 0.270868 0.279868 0.283612 0.289886 0.290815 0.301041 0.310892 0.312857 0.321874 0.325183 0.330608 0.334729 0.336590 0.344074 0.352001 0.362911 0.364326 0.365847 0.370580 0.379807 0.385851 0.391628 0.394472 0.400729 0.407680 0.410148 0.414796 0.422808 0.435238 0.446697 0.451960 0.458486 0.466254 0.472192 0.480842 0.486398 0.487732 0.493714 0.498271 0.501661 0.515608 0.527712 0.529213 0.539107 0.543135 0.555164 0.561289 0.574840 0.579256 0.589077 0.593344 0.615546 0.618909 0.622432 0.649605 0.664486 0.665952 0.674573 0.688502 0.697986 0.714843 0.728363 0.735763 0.769830 0.782172 0.786930 0.794653 0.815216 0.819949 0.830615 0.842831 0.866206 0.872517 0.888698 0.899028 0.903496 0.918491 0.921811 0.946304 0.951205 0.964824 0.973914 0.987625 0.988787 0.993871 1.008915 1.019372 1.026011 1.041317 1.055353 1.061782 1.068402 1.074162 1.092931 1.105198 1.107546 1.117823 1.127912 1.133149 1.140731 1.157596 1.169923 1.181509 1.192113 1.205794 1.217030 1.227747 1.232332 1.243740 1.256801 1.262546 1.289355 1.299061 1.326729 1.336505 1.340095 1.350807 1.384645 1.436387 1.469481 1.475820 1.531824 1.561223 1.626795 1.723061 1.802670 1.814850 2.090261 22.353977 22.462493 22.526376 22.548345 22.565102 22.581521 22.597826 22.607725 22.630051 22.644484 22.658250 22.670498 22.681934 22.687434 22.701342 22.720397 22.740499 22.749115 22.770114 22.779946 41.522827 41.555497 41.579056 53.071242 37.167649 29.117674 29.117753 29.117528 15.959526 15.958499 15.956318 15.958833 15.956656 15.954558 15.953738 15.955960 15.957500 15.955666 15.955997 15.956068 15.953642 15.956889 15.958161 15.952749 15.956979 15.955599 15.956674 15.955498 3.620766 2.523739 2.527116 2.607966 1.474836 1.394160 1.477282 1.512022 1.492981 1.564417 1.526705 1.552962 1.466412 1.453428 1.469074 1.562600 1.394592 1.420503 1.565933 1.547499 1.402856 1.577661 1.529112 1.391808 1.327484 1.202485 1.313709 1.373696 1.554040 1.187273 1.209697 1.238410 1.263862 1.378503 1.429477 1.314951 1.244683 1.340547 1.202345 1.285645 1.240191 1.397878 1.334744 1.355945 1.316758 1.570512 1.583449 1.479275 1.579721 1.560009 1.611817 2.235434 1.758493 2.195075 1.430976 1.469036 1.513397 1.798873 1.647531 1.549319 1.740924 1.904347 1.513554 1.676412 2.047041 2.362339 1.851663 1.430882 2.274019 1.397350 1.592599 1.686878 1.277369 1.404019 1.120543 1.231802 1.509276 1.236529 1.360479 1.395071 1.327756 1.247605 1.409808 1.489977 1.354069 1.193133 1.477177 1.305170 1.184131 1.335288 1.378580 1.399690 1.290845 1.415101 1.367893 1.374896 1.407091 1.449543 1.580370 1.433722 1.237089 1.235268 1.458924 1.416014 1.370301 1.362362 1.562470 1.635432 1.488293 1.568931 1.400107 1.473114 1.489000 1.626308 1.536890 1.540728 1.648233 1.455060 1.331303 1.849433 1.498227 1.534274 1.637336 1.809463 1.620879 1.599041 1.697175 1.738623 1.921210 1.832455 1.810791 1.962843 1.940060 1.893812 1.925936 1.994236 1.953668 2.032573 2.021067 2.242222 2.177624 1.777822 2.304934 2.205733 2.267120 2.017614 2.175658 2.439704 1.953653 1.998708 2.185938 2.356758 2.298985 2.012405 1.975677 2.504017 2.122528 1.965379 2.062392 2.121710 2.193311 2.163777 2.065560 2.192199 2.042971 2.068804 2.006627 2.229206 2.123328 2.214689 2.091679 2.458583 2.064643 2.361353 2.073466 2.001282 2.194663 2.240970 2.344909 2.437543 2.130601 2.442830 2.563169 2.466413 2.554163 2.442612 2.433877 2.530612 2.744638 2.856208 2.900843 2.758446 2.957856 2.984325 2.828791 2.871895 2.887732 2.976000 2.949756 2.967508 2.927155 2.881365 2.994416 3.005868 3.076096 2.967467 2.990814 2.980663 2.985473 2.776424 2.877909 2.736611 2.782744 2.862584 2.746846 2.816435 2.869049 2.813356 2.898033 2.941565 2.790750 2.790273 3.036316 2.857748 2.929433 3.118938 2.846891 2.840962 2.753174 2.814402 2.916860 2.965411 2.917711 3.003330 2.997301 3.006553 3.212328 3.207457 3.035604 3.439489 3.267205 3.456404 5.183579 5.025699 4.837639 6.525321 57.413888 57.418761 57.412586 57.393978 57.409022 57.411605 57.405060 57.399293 57.401764 57.402896 57.386017 57.387518 57.395340 57.387911 57.398890 57.394962 57.397288 57.395392 57.401329 57.404633 105.846544 105.844600 105.842417 135.429134 1.096884798943D+03 PT26697.900S 2018-01-20T11:51:06.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 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H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 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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 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 1.13099 0.86130 1.02194 0.92721 1.40407 1.36232 1.14197 0.50119 0.48149 0.38956 1.13235 0.85941 0.94600 0.91834 1.14138 1.07411 1.22070 0.42445 0.30335 0.41540 1.13233 0.85946 0.94041 0.92885 1.24033 1.06635 1.13607 0.44588 0.30996 0.40601 1.13256 0.85913 0.97688 0.86681 1.02822 1.32137 1.00638 0.26250 0.45412 0.34574 1.17431 0.81391 0.71457 0.61656 0.86296 0.85645 0.90279 0.02266 0.03269 0.13944 1.17435 0.81384 0.71705 0.52609 0.86072 0.86007 0.85751 -0.04925 -0.05980 -0.10442 1.17428 0.81389 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0.89562 0.22714 0.20643 0.20854 1.17424 0.81422 0.72237 0.73882 0.93752 0.94420 0.82521 0.22885 0.24674 0.13719 1.17446 0.81387 0.75723 0.51595 0.88590 0.92170 0.76792 0.05097 0.14123 0.14683 1.17438 0.81391 0.74794 0.62096 0.89078 0.92114 0.80883 0.20805 0.23729 0.23046 1.17442 0.81397 0.75380 0.57858 0.89764 0.90532 0.80325 0.13971 0.11611 0.21875 1.17459 0.81392 0.79119 0.35402 0.82378 0.91703 0.74615 0.07648 -0.02127 0.13356 0.51475 0.22582 0.51502 0.22639 0.51602 0.28623 0.50994 0.24744 0.51248 0.27505 0.51591 0.25374 0.51597 0.26218 0.51610 0.23559 0.51476 0.23826 0.51584 0.25769 0.51202 0.25044 0.51107 0.23989 0.51380 0.25264 0.50952 0.26971 0.51096 0.26954 0.51356 0.24395 0.51129 0.26999 0.51078 0.28422 0.50968 0.25234 0.50930 0.25213 0.51422 0.26765 0.50568 0.20879 0.51509 0.22027 0.49110 0.17544 0.48594 0.16058 0.51099 0.22831 0.51069 0.23823 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 F O O O 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 -0.222035 -0.435467 -0.465648 -0.253720 -0.136360 0.403828 -0.231979 0.314785 -0.233237 -0.635851 -0.593261 -0.234502 -0.037446 0.024439 -0.440402 -0.823875 -0.663410 0.635405 -0.776101 -0.769366 -0.176063 -0.653745 -0.401537 0.190560 0.259429 0.258588 0.197748 0.242622 0.212472 0.230350 0.221846 0.248316 0.246979 0.226462 0.237535 0.249042 0.233560 0.220762 0.219493 0.242493 0.218726 0.205008 0.237975 0.238565 0.218132 0.285535 0.264636 0.333461 0.353480 0.260695 0.251073 0.00000 -2.23920350e+00 8.11824107e-01 -7.88943243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6915 2.0635 -2.0053 6.3775 -190.2168 -128.0086 -144.1608 2.3761 -16.7065 8.6545 -36.0880 26.1201 9.9679 2.3761 -16.7065 8.6545 -133.1604 28.3802 9.1029 1.9029 30.1212 -48.0524 -18.6419 3.5596 14.3586 0.7656 -10242.8722 -1694.3503 -971.2854 151.9256 -393.6737 -184.4653 3.8990 1.9434 -2.9882 -1555.9491 -1570.8562 -469.5746 125.3160 2.4880 -33.8972 0 -1102.4111653 4.286E-9 3.273E-5 -26.8305645,19.4196577,7.4109068,1.7666078,-12.4208535,6.4344335 C01 [X(C20H27F1O3)] -2.2392035 0.8118241 -0.7889432 @ -0.000014251 0.000019880 -0.000031076 -0.000036820 0.000017699 0.000034391 0.000015756 -0.000083090 -0.000037913 0.000079953 -0.000025805 0.000053780 0.000005140 -0.000024337 0.000043322 -0.000029364 0.000048249 -0.000020724 0.000019496 0.000056238 -0.000005368 -0.000027304 -0.000077501 -0.000010304 0.000059602 -0.000069797 -0.000008184 0.000085087 -0.000080406 -0.000085252 0.000023938 0.000000088 0.000024786 -0.000046124 0.000034970 0.000073368 -0.000011233 0.000093635 -0.000012897 0.000021073 0.000040495 0.000016852 -0.000030143 -0.000007440 0.000033040 0.000008369 -0.000041035 -0.000031412 0.000050215 0.000036454 -0.000002311 -0.000028683 -0.000027315 0.000004259 -0.000026262 -0.000050629 0.000037603 -0.000000915 -0.000011141 -0.000018108 0.000024107 0.000029057 0.000008081 0.000025826 -0.000025272 0.000022653 0.000030442 -0.000057042 0.000016479 -0.000141070 0.000050283 -0.000090569 0.000005665 0.000025317 0.000000213 -0.000022195 -0.000014941 -0.000001575 -0.000037899 -0.000005475 -0.000011219 0.000001205 0.000033705 0.000021068 -0.000031233 0.000031758 0.000022463 0.000010240 0.000010781 -0.000018819 -0.000024050 0.000004383 -0.000010951 0.000013418 0.000002896 -0.000010075 0.000005346 -0.000025829 0.000006698 0.000000428 -0.000007580 -0.000004442 0.000004798 -0.000005181 -0.000018059 0.000030664 0.000015064 0.000009606 0.000013753 0.000024992 0.000024166 0.000020810 0.000005918 0.000000376 -0.000007963 -0.000011685 0.000002701 -0.000005293 -0.000009728 0.000000634 -0.000000688 0.000016063 0.000001887 -0.000006770 0.000015765 -0.000014154 0.000003705 0.000003739 -0.000004958 -0.000001388 0.000000247 0.000006816 0.000009245 -0.000001150 0.000009642 0.000004829 -0.000004949 -0.000000247 -0.000019871 -0.000014687 -0.000012105 0.000014927 0.000008662 -0.000027066 -0.000030628 0.000048362 0.000011578 -0.000002216 0.000011268 0.000006040 -0.000005676 -0.000003951 -0.000004711 307.2106031999998 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000243752 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.2106031999998 0 1 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6005.inp" -scrdir="/scratch/" chk=000243752-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 000243752 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 19 16 16 16 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 18.9984033 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000085 0.049535 0.013738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.826424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2302.2573288739 294 684 294 90 90 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 C20H27FO3 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 0 307.2106031999998 AuxInfo=1/0/N:19,16,20,17,15,23,21,11,22,10,13,18,24,7,5,12,9,6,14,8,1,4,3,2/CRV:6.3,7.3,9.3,12.3,13.3,22.1/rA:51FOOO1CCCCCCCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s6;s6;s5;s3s8s10;s9s11;s8;s7;s6;s15;s14s17;s13;s14;s14;s18;s21;s4s22s23;s5;s7;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s2;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5353757 0.1480884 0.1348952 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= 19701 NPrTT= 99375 LenC2= 17562 LenP2D= 55781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.67D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1101.92546107754 -1102.09436230020 -0.168901222655 -1102.20666977447 -0.112307474271 -1098.70515980900 3.501509965474 -1102.08658220533 -3.381422396337 -1102.40222873171 -0.315646526375 -1102.40517162528 -0.002942893574 -1102.40982818825 -0.004656562967 -1102.41069889449 -0.000870706242 -1102.41071184711 -0.000012952617 -1102.41114036966 -0.000428522557 -1102.41114510935 -0.000004739682 -1102.41113813738 0.000006971964 -1102.41114856797 -0.000010430588 -1102.41114913217 -0.000000564198 -1102.41114914207 -0.000000009903 -1102.41114914247 -0.000000000401 -1102.41114914254 -0.000000000066 -1102.41114914265 -0.000000000117 -1102.41114914 19 1.096884873311e+03 -7.177754679304e+03 2.676201327977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 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= 800000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.54D+02 1.38D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.63D+02 3.61D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 9.35D-01 6.26D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.96D-04 2.21D-03. 85 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 8.17D-08 1.90D-05. 6 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 8.78D-12 3.11D-07. 1 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.58D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.444 5.837 201.877 -23.044 1.990 173.546 468.729 36.515 343.000 -94.656 -12.011 347.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11102.600S 2018-01-20T12:37:39.000+01:00 -24.24813 -18.78386 -18.76690 -18.73151 -10.00097 -9.97536 -9.96981 -9.95194 -9.94479 -9.93086 -9.92065 -9.92063 -9.91821 -9.91684 -9.91042 -9.90818 -9.90689 -9.90637 -9.90479 -9.90115 -9.89741 -9.89664 -9.88408 -9.88392 -1.06602 -0.95233 -0.93411 -0.92125 -0.80285 -0.78716 -0.73980 -0.73061 -0.70955 -0.69346 -0.67661 -0.66222 -0.63570 -0.62042 -0.61586 -0.59628 -0.57755 -0.56458 -0.54303 -0.52688 -0.50088 -0.49851 -0.49544 -0.46789 -0.46518 -0.45588 -0.44739 -0.43277 -0.42392 -0.42193 -0.41514 -0.40915 -0.40530 -0.39842 -0.38467 -0.38211 -0.37457 -0.36583 -0.36210 -0.35846 -0.35592 -0.35067 -0.34392 -0.34257 -0.33843 -0.33680 -0.33210 -0.32728 -0.32050 -0.31580 -0.31051 -0.30812 -0.30589 -0.30217 -0.29494 -0.28951 -0.28814 -0.27661 -0.27111 -0.26817 -0.26019 -0.24132 -0.23676 -0.22586 -0.21980 -0.18292 -0.09112 -0.03656 -0.00407 0.02323 0.03353 0.05964 0.06927 0.07429 0.07838 0.08302 0.08567 0.09184 0.09729 0.10238 0.10519 0.11264 0.11630 0.12117 0.12619 0.13055 0.13299 0.13524 0.13644 0.14357 0.14398 0.15260 0.15321 0.15750 0.16161 0.16680 0.16750 0.17143 0.17311 0.17934 0.18122 0.18502 0.18934 0.19613 0.19832 0.19972 0.20429 0.20914 0.21170 0.21994 0.22242 0.22522 0.23038 0.23429 0.24141 0.24577 0.26022 0.26424 0.27086 0.27986 0.28360 0.28989 0.29082 0.30104 0.31089 0.31286 0.32187 0.32519 0.33061 0.33474 0.33660 0.34407 0.35201 0.36292 0.36433 0.36585 0.37058 0.37981 0.38585 0.39163 0.39447 0.40073 0.40769 0.41015 0.41480 0.42280 0.43524 0.44670 0.45197 0.45847 0.46625 0.47219 0.48084 0.48639 0.48774 0.49371 0.49827 0.50167 0.51561 0.52772 0.52924 0.53910 0.54313 0.55519 0.56130 0.57486 0.57924 0.58907 0.59335 0.61555 0.61891 0.62242 0.64961 0.66446 0.66595 0.67458 0.68850 0.69802 0.71485 0.72837 0.73575 0.76984 0.78218 0.78692 0.79466 0.81521 0.81994 0.83061 0.84283 0.86620 0.87252 0.88870 0.89903 0.90350 0.91849 0.92179 0.94630 0.95120 0.96482 0.97392 0.98761 0.98879 0.99386 1.00891 1.01937 1.02602 1.04133 1.05534 1.06178 1.06840 1.07417 1.09294 1.10520 1.10755 1.11782 1.12792 1.13316 1.14073 1.15759 1.16992 1.18151 1.19211 1.20580 1.21703 1.22775 1.23233 1.24374 1.25680 1.26254 1.28935 1.29906 1.32674 1.33651 1.34011 1.35081 1.38464 1.43638 1.46948 1.47582 1.53183 1.56123 1.62680 1.72306 1.80268 1.81485 2.09026 22.35398 22.46250 22.52638 22.54835 22.56510 22.58152 22.59783 22.60772 22.63005 22.64449 22.65825 22.67050 22.68194 22.68744 22.70134 22.72040 22.74050 22.74912 22.77012 22.77995 41.52282 41.55550 41.57906 53.07122 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 F O O O 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 -0.221986 -0.435497 -0.465653 -0.253720 -0.136643 0.404007 -0.231868 0.314380 -0.233218 -0.635716 -0.593411 -0.234534 -0.037168 0.024918 -0.440158 -0.823933 -0.663675 0.635383 -0.776135 -0.769470 -0.176149 -0.653740 -0.401565 0.190541 0.259502 0.258614 0.197730 0.242562 0.212453 0.230368 0.221854 0.248302 0.246907 0.226453 0.237537 0.249025 0.233550 0.220736 0.219596 0.242522 0.218719 0.205005 0.237976 0.238566 0.218177 0.285550 0.264601 0.333461 0.353484 0.260684 0.251079 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 F O O O C C C C C C C C C C C C C C C C C C C C -0.221986 -0.102037 -0.112169 -0.253720 0.122859 0.404007 0.026745 0.314380 -0.035489 -0.180701 -0.141188 0.013767 0.209739 0.024918 0.023832 -0.120622 -0.201557 0.635383 -0.114435 -0.027178 0.088452 -0.393057 -0.150486 0.190541 0.00000 -2.21414056e+00 -8.22940601e-01 8.45732968e-01 2.78443515e+02 5.83667991e+00 2.01877455e+02 -2.30441450e+01 1.99035284e+00 1.73545928e+02 0.0006 0.0007 0.0009 4.4180 9.2563 13.6467 33.7798 54.2409 72.3168 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 33.6786 54.1789 72.2936 74.1960 111.3975 122.3867 155.1278 181.2391 184.6996 194.0128 207.0638 209.1541 227.5894 228.3532 243.4716 247.1488 251.6708 263.2796 265.1042 279.7079 287.0731 303.9596 313.7418 321.5607 361.1288 362.2558 369.6467 379.1364 413.6797 432.6518 460.3260 469.4018 482.4096 501.4599 513.5973 522.2794 538.4290 563.5308 579.5090 613.0350 655.7917 658.9717 682.6560 697.4518 738.9377 763.7649 809.1179 823.4170 830.0460 848.2958 860.6792 868.1874 885.4788 903.0004 914.4228 922.2491 929.3374 934.8625 951.8849 958.7913 978.3238 994.9100 1002.2445 1009.3765 1023.5115 1027.9496 1035.7016 1051.5594 1065.2722 1078.0573 1093.2745 1097.5345 1104.2148 1117.8799 1131.3016 1136.5142 1143.0760 1156.2998 1162.2293 1175.8339 1188.5940 1202.3231 1211.1553 1223.5505 1229.8666 1243.0440 1261.1658 1270.1983 1276.3804 1286.5494 1290.2870 1294.2248 1299.7382 1313.1006 1322.9125 1326.6824 1344.5876 1346.0393 1351.7962 1352.8282 1367.9709 1374.5302 1378.4473 1381.1917 1388.1681 1389.7629 1399.8128 1461.6855 1464.2414 1466.2992 1468.8904 1472.7100 1474.3886 1479.9782 1484.5367 1491.8499 1498.6475 1557.4285 1618.9081 1667.3024 2914.4199 2942.4828 2943.0732 2965.9971 2969.4648 2972.3187 2987.6177 2992.8238 2996.0655 2999.4954 3002.6755 3004.7515 3018.5398 3045.3852 3051.0532 3060.1136 3064.2848 3075.3278 3078.4130 3093.1376 3104.2525 3109.5561 3129.1628 3129.7291 3149.9725 3562.0557 3571.5010 6.0654 4.7047 3.9359 3.2000 3.3341 2.2144 2.8897 5.0504 3.4769 2.1747 1.7743 3.5387 1.5683 2.5377 1.7409 2.8146 1.6042 1.8154 2.5113 2.6423 1.3950 3.4965 2.7881 2.8262 3.2619 4.0900 3.0881 2.6501 3.3258 4.5994 2.5900 3.7386 3.5759 3.8261 3.1633 3.4317 3.8663 3.2262 4.3073 4.0903 3.2230 4.0458 3.4061 3.6442 3.4016 3.8574 2.2457 2.1419 1.6827 2.8561 2.7174 2.8861 2.5641 1.7425 2.0010 1.6989 1.9333 1.9636 1.7038 2.4351 2.1779 2.4385 1.3362 2.5789 2.3788 2.3967 2.0144 2.8899 2.2644 1.7227 2.7932 2.0510 2.0505 1.8597 2.1162 1.7311 1.9944 2.2504 1.7340 1.8279 1.5952 1.5191 1.3926 1.5988 1.4947 1.4371 1.4602 1.4395 1.4695 1.5886 1.8129 1.5806 1.3707 1.6962 1.4321 1.3352 1.4774 1.7256 1.3590 1.4421 1.4997 2.0006 1.3733 1.4001 1.4147 1.3054 1.2152 1.0761 1.0887 1.0744 1.0868 1.0586 1.0618 1.0455 1.0698 1.0590 1.0560 8.6658 8.5523 7.4250 1.0841 1.0654 1.0810 1.0652 1.0367 1.0848 1.0641 1.0388 1.0625 1.0579 1.0566 1.0804 1.0940 1.0946 1.1023 1.1031 1.0987 1.0995 1.0964 1.0994 1.0994 1.0868 1.0927 1.0989 1.0980 1.0663 1.0659 0.0041 0.0081 0.0121 0.0104 0.0244 0.0195 0.0410 0.0977 0.0699 0.0482 0.0448 0.0912 0.0479 0.0780 0.0608 0.1013 0.0599 0.0741 0.1040 0.1218 0.0677 0.1903 0.1617 0.1722 0.2506 0.3162 0.2486 0.2244 0.3353 0.5073 0.3234 0.4853 0.4903 0.5669 0.4916 0.5515 0.6604 0.6036 0.8523 0.9057 0.8167 1.0351 0.9352 1.0444 1.0943 1.3258 0.8662 0.8557 0.6831 1.2109 1.1860 1.2817 1.1845 0.8372 0.9858 0.8514 0.9838 1.0111 0.9096 1.3189 1.2281 1.4221 0.7908 1.5481 1.4682 1.4921 1.2731 1.8828 1.5140 1.1796 1.9670 1.4556 1.4730 1.3693 1.5958 1.3174 1.5354 1.7728 1.3800 1.4890 1.3278 1.2938 1.2036 1.4102 1.3321 1.3083 1.3684 1.3684 1.4105 1.5493 1.7783 1.5599 1.3643 1.7232 1.4766 1.3846 1.5737 1.8421 1.4632 1.5550 1.6535 2.2270 1.5374 1.5737 1.6062 1.4855 1.4029 1.3546 1.3753 1.3610 1.3816 1.3527 1.3599 1.3493 1.3891 1.3886 1.3974 12.3844 13.2062 12.1612 5.4251 5.4348 5.5165 5.5211 5.3857 5.6464 5.5959 5.4822 5.6193 5.6078 5.6128 5.7471 5.8730 5.9812 6.0458 6.0863 6.0782 6.1267 6.1220 6.1975 6.2421 6.1916 6.3038 6.3421 6.4189 7.9713 8.0106 2.7542 1.0108 0.7111 0.2745 0.7692 5.7080 0.8109 2.7576 5.8378 4.0047 9.7658 2.6680 3.0485 4.9076 9.7306 79.0139 48.1370 92.8212 1.0226 17.1543 51.0707 8.8979 2.3693 2.5834 0.7748 5.6876 5.2088 0.1518 0.8479 8.1503 2.3196 3.0974 4.2763 15.5426 6.1686 2.7697 3.8918 3.4979 4.8287 1.8483 0.2965 3.1766 9.7072 6.4259 1.6253 1.1039 0.3279 16.7671 9.1770 28.0283 3.5027 13.1458 17.4582 41.6353 6.2694 1.1915 3.9410 11.1149 4.8862 25.0751 33.0038 38.2585 1.5938 118.7216 0.7319 7.9363 13.7553 29.9820 11.0177 2.5751 3.6355 4.2035 5.0120 7.3008 7.8383 27.9668 17.7244 2.8846 5.5972 6.7819 10.5170 17.8458 6.0320 3.7803 7.7774 12.9622 11.6383 4.2126 5.3386 10.2907 36.6952 1.2897 10.6592 1.4177 0.0914 3.1954 2.0715 4.2709 4.0465 4.1309 8.2458 18.1295 3.4081 2.3724 28.8175 3.4495 25.7787 11.4094 4.5448 13.7565 8.5597 21.0582 6.0012 13.5265 0.7198 4.5652 7.6484 192.2878 15.2017 138.1301 30.3032 41.9572 15.6108 20.9944 36.6734 44.1489 23.3557 15.9349 22.9036 11.7998 29.0361 17.7085 22.6600 26.5105 33.5612 23.2399 57.9275 29.7671 24.0481 31.8595 15.3192 5.2391 7.1756 5.8671 13.7940 6.2110 6.3508 9 8 8 8 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 0.00 0.04 -0.08 -0.03 -0.05 0.13 0.04 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