Gaussian 09 GINC-KIMIK2072 CBGUSER 000216225 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.2951031999997 0 1 AuxInfo=1/0/N:29,12,11,18,19,21,22,28,27,13,24,14,15,16,23,10,26,20,25,17,2,9,8,7,3,5,6,4,1/E:(4,5)(6,7)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1/rA:53SFO1OO1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;s10;s11;s7s12;s8s10;s7;s15;s3s8;s16;s16;s17;s18;s19;s2s21s22;s20;s4s20;s1s24;s25;s26s27;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s27;s28;s9;s9;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30289.inp" -scrdir="/scratch/" chk=000216225.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216225 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 32 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 26 27 27 28 29 29 29 5 6 9 26 23 17 25 29 10 13 15 14 17 41 49 50 11 14 30 12 31 32 13 33 34 35 36 37 38 16 39 40 18 19 20 21 42 22 43 24 25 23 44 23 45 26 46 27 28 28 47 48 51 52 53 1.4522 1.447 1.7233 1.7164 1.3356 1.2211 1.3544 1.4525 1.5064 1.4995 1.4995 1.4815 1.3951 1.0143 1.0181 1.0174 1.5492 1.5506 1.1182 1.5373 1.1032 1.1018 1.5407 1.1016 1.1037 1.1058 1.1113 1.1101 1.118 1.5097 1.1124 1.1179 1.4029 1.4055 1.4923 1.3979 1.0896 1.3956 1.0924 1.4056 1.4093 1.3968 1.0883 1.3985 1.0884 1.391 1.1009 1.4244 1.4105 1.3799 1.0904 1.0963 1.0928 1.0978 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 25 10 10 13 14 14 17 1 1 49 7 7 7 11 11 14 10 10 10 12 12 31 11 11 11 13 13 33 7 7 7 12 12 35 8 8 8 10 10 37 7 7 7 16 16 39 15 15 18 3 3 8 16 16 21 16 16 22 17 17 24 18 18 23 19 19 23 2 2 21 20 20 26 4 4 20 1 1 24 25 25 28 26 26 27 4 4 4 51 51 52 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 29 29 29 29 29 29 6 9 26 9 26 26 29 13 15 15 17 41 41 49 50 50 11 14 30 14 30 30 12 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 10 37 38 37 38 38 16 39 40 39 40 40 18 19 19 8 20 20 21 42 42 22 43 43 24 25 25 23 44 44 23 45 45 21 22 22 26 46 46 20 27 27 24 28 28 28 47 47 27 48 48 51 52 53 52 53 53 121.4081 105.5763 108.6107 105.1892 110.3792 104.1718 121.3162 106.8517 111.705 112.9056 120.9127 116.9395 121.1188 117.855 117.9723 108.7963 108.2759 105.4666 111.6392 113.3163 109.9164 108.1951 106.5488 110.7512 111.7169 111.1862 110.7133 106.0028 105.4824 111.7681 110.9149 111.5329 110.9858 106.2539 108.0094 112.2485 106.4527 112.3131 110.9127 106.7685 111.6136 109.202 109.2554 111.0021 108.6931 106.9486 110.2666 112.7915 107.6419 110.9601 108.5142 106.4532 119.9813 120.0553 119.9534 121.4106 124.4861 114.0975 120.546 120.2147 119.2391 120.575 119.2936 120.129 117.245 124.6079 118.061 117.9182 120.7595 121.3223 117.9006 120.8363 121.2631 118.4487 118.445 123.1063 121.5212 118.9436 119.5335 129.0499 110.2812 120.6463 119.9911 120.2003 119.8061 119.7338 118.4333 121.8297 120.2211 119.8511 119.9261 110.3286 101.3407 110.2059 111.3649 111.9289 111.196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 26 26 5 5 6 6 9 9 29 29 25 25 25 13 13 13 15 15 15 10 10 10 15 15 15 10 10 10 13 13 13 17 17 17 41 41 41 14 14 41 41 7 7 7 14 14 14 30 30 30 7 7 7 11 11 11 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 7 7 39 39 40 40 15 15 19 19 15 15 18 18 3 3 8 8 16 16 42 42 16 16 43 43 17 17 25 25 17 17 24 24 18 18 44 44 19 19 45 45 20 20 46 46 4 4 20 20 1 1 24 24 25 25 47 47 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 9 9 9 26 26 26 26 26 26 25 25 29 29 29 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 49 50 49 50 49 50 24 28 24 28 24 28 20 27 51 52 53 11 14 30 11 14 30 12 35 36 12 35 36 16 39 40 16 39 40 10 37 38 10 37 38 3 20 3 20 12 31 32 12 31 32 12 31 32 8 37 38 8 37 38 8 37 38 13 33 34 13 33 34 13 33 34 7 35 36 7 35 36 7 35 36 18 19 18 19 18 19 21 42 21 42 22 43 22 43 24 25 24 25 23 44 23 44 23 45 23 45 26 46 26 46 4 27 4 27 2 22 2 22 2 21 2 21 1 28 1 28 28 47 28 47 27 48 27 48 26 48 26 48 129.7996 -4.0923 0.2858 -133.606 -115.864 110.2442 6.8596 -172.5594 142.2327 -37.1864 -105.3047 75.2763 -5.6736 176.0743 63.8916 -178.0388 -60.2148 13.1263 -108.4661 134.255 -110.8107 127.5969 10.318 -21.6844 -146.0404 97.4832 101.5104 -22.8457 -139.322 -172.8418 62.4935 -54.6366 66.6996 -57.9651 -175.0952 81.7383 -155.1545 -38.4981 -86.7857 36.3215 152.978 7.4905 -173.3484 175.5332 -5.3057 0.3174 121.3653 -120.7144 116.9429 -122.0091 -4.0889 -121.8714 -0.8235 117.0968 -174.4625 63.4609 -53.8966 67.2713 -54.8053 -172.1628 -54.8783 -176.9549 65.6876 -13.1798 -134.5597 107.0646 -133.9493 104.6708 -13.7049 108.4914 -12.8884 -131.2641 21.6893 146.0066 -94.6089 143.2218 -92.4609 26.9236 -98.5086 25.8087 145.1932 -131.7174 49.4378 -6.0096 175.1455 110.6144 -68.2304 -178.6325 1.2271 0.2135 -179.9268 178.8238 -1.7408 -0.0214 179.414 -112.3526 64.1979 68.516 -114.9336 -0.2201 179.7716 179.9189 -0.0894 -0.1526 179.9363 -179.5832 0.5057 177.6707 -1.8464 0.8879 -178.6292 5.0275 -176.8783 -178.4479 -0.3538 -179.8968 0.0401 0.1117 -179.9515 -179.9179 0.1452 -0.0072 -179.9441 179.3422 -1.2364 -1.1435 178.2779 178.6054 -2.0314 0.1831 179.5464 -179.54 0.9463 1.0399 -178.4738 -0.5192 178.9942 -179.8601 -0.3468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 318 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 19266 LenP2D= 57645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.74D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00070 0.00123 0.00283 0.00342 0.00506 0.00547 0.00631 0.00877 0.00929 0.01098 0.01403 0.01483 0.01557 0.01737 0.01808 0.01899 0.02032 0.02060 0.02074 0.02085 0.02109 0.02115 0.02123 0.02125 0.02132 0.02135 0.02154 0.02171 0.02316 0.02369 0.02599 0.02894 0.03336 0.03940 0.04134 0.04244 0.04437 0.04655 0.04845 0.05101 0.05175 0.05368 0.05514 0.05893 0.06186 0.06429 0.06639 0.06765 0.06905 0.08335 0.09276 0.09398 0.09994 0.10124 0.10226 0.10577 0.10725 0.10766 0.12401 0.13021 0.13216 0.13641 0.14582 0.15464 0.15807 0.15910 0.15947 0.15993 0.15998 0.16001 0.16010 0.16042 0.16098 0.16164 0.16281 0.17332 0.17497 0.18386 0.20621 0.20973 0.21506 0.21926 0.22103 0.22635 0.22878 0.23060 0.23524 0.24098 0.24178 0.24399 0.24596 0.24873 0.25002 0.25049 0.25215 0.25255 0.26047 0.26212 0.26811 0.27605 0.27934 0.28266 0.31093 0.31694 0.31788 0.32015 0.32109 0.32157 0.32467 0.32540 0.32616 0.32907 0.33158 0.33329 0.33394 0.33496 0.33574 0.33640 0.33751 0.33903 0.34090 0.34183 0.34523 0.34588 0.34678 0.34771 0.34876 0.35004 0.35044 0.37941 0.39257 0.40543 0.41652 0.41779 0.43683 0.44088 0.44299 0.44702 0.45168 0.45269 0.45754 0.46038 0.46139 0.46351 0.46865 0.48629 0.52381 0.55509 0.63141 0.81520 0.92540 0.95747 RFO step: Lambda=-9.06574538D-09. 1 2 0.00084171 0.00000027 0.00000013 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3.08187 3.07844 3.49327 3.53346 2.66983 2.40631 2.61801 2.78640 2.81188 2.83033 2.78216 2.78283 2.61714 1.92973 1.95447 1.95532 2.92269 2.93079 2.11192 2.92760 2.08566 2.09366 2.93372 2.08482 2.08916 2.09753 2.09264 2.08734 2.08572 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2.08566 2.09367 2.93373 2.08481 2.08918 2.09753 2.09264 2.08734 2.08572 2.88813 2.11534 2.09468 2.67841 2.67793 2.85553 2.67018 2.07261 2.66849 2.06941 2.68639 2.71002 2.65486 2.06717 2.65574 2.06765 2.63869 2.07090 2.69416 2.65922 2.64783 2.06632 2.06765 2.09084 2.07885 2.08021 2.15752 1.82150 1.88423 1.88269 1.88163 1.80569 2.14554 1.92237 2.02199 2.02103 2.12096 2.08097 2.07923 1.89027 1.86538 1.96704 1.80996 1.92380 1.94969 1.99090 1.91254 1.87803 1.80029 1.96454 1.91517 1.96622 1.92386 1.89257 1.80688 1.96812 1.91574 1.96602 1.92612 1.88076 1.84009 1.93340 1.92985 1.94595 1.94626 1.86951 1.96348 1.91108 1.87173 1.90919 1.91405 1.89284 1.97995 1.95019 1.88315 1.89736 1.90032 1.84761 2.09884 2.10861 2.07524 2.13047 2.14387 2.00779 2.11375 2.08891 2.08053 2.11229 2.06354 2.10733 2.03509 2.18094 2.05923 2.06032 2.12692 2.09592 2.06242 2.12664 2.09412 2.06993 2.07097 2.14227 2.09543 2.10293 2.08204 2.22993 1.95964 2.09355 2.05823 2.07796 2.14628 2.12067 2.04733 2.11505 2.04959 2.11037 2.12309 1.93309 1.81938 1.92743 1.91957 1.91591 1.94689 2.45123 0.32749 0.12851 -1.99523 -1.86210 2.29734 0.34651 -2.75556 2.71452 -0.38755 -1.57729 1.60382 0.24834 -2.88053 0.76110 2.82490 -1.36511 -0.38437 -2.52231 1.67386 -2.72053 1.42471 -0.66230 -0.00962 -2.11707 2.09627 2.32702 0.21957 -1.85027 -2.73670 1.39414 -0.62995 1.25591 -0.89643 -2.92052 1.53246 -2.62390 -0.57349 -1.54019 0.58664 2.63705 0.11271 -2.98071 -3.09776 0.09201 0.62221 2.74620 -1.42772 2.71506 -1.44414 0.66512 -1.46163 0.66235 2.77162 -3.00684 1.14845 -0.92539 1.24875 -0.87915 -2.95299 -0.87689 -3.00479 1.20456 -0.62746 -2.75733 1.42884 -2.75031 1.40301 -0.69401 1.41635 -0.71352 -2.81054 0.39871 2.49793 -1.69640 2.52998 -1.65398 0.43488 -1.65034 0.44888 2.53774 -2.64670 0.52892 -0.46565 2.70996 1.53945 -1.56812 -3.09501 0.04530 0.01321 -3.12967 3.09836 -0.04948 -0.00966 3.12568 -2.22904 0.77431 0.86397 -2.41586 -0.00766 3.14102 3.13522 0.00070 0.00076 3.14027 -3.13443 0.00508 2.98617 -0.07476 -0.02718 -3.08811 0.21146 -2.94371 -3.07011 0.05790 -3.13612 -0.00165 -0.00148 3.13300 3.13952 0.00505 -0.00004 -3.13451 -3.12129 -0.02088 -0.05940 3.04102 3.08712 -0.03729 -0.04286 3.11591 3.13685 0.01313 0.03688 -3.08684 -0.00445 3.11913 3.11931 -0.04030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.004221 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.261712e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 3 4 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 24 24 25 26 27 27 28 29 29 29 5 6 9 26 23 17 25 29 10 13 15 14 17 41 49 50 11 14 30 12 31 32 13 33 34 35 36 37 38 16 39 40 18 19 20 21 42 22 43 24 25 23 44 23 45 26 46 27 28 28 47 48 51 52 53 1.6309 1.629 1.8486 1.8698 1.4128 1.2734 1.3854 1.4745 1.488 1.4977 1.4723 1.4726 1.3849 1.0212 1.0343 1.0347 1.5466 1.5509 1.1176 1.5492 1.1037 1.1079 1.5525 1.1032 1.1055 1.11 1.1074 1.1046 1.1037 1.5283 1.1194 1.1085 1.4174 1.4171 1.5111 1.413 1.0968 1.4121 1.0951 1.4216 1.4341 1.4049 1.0939 1.4054 1.0942 1.3963 1.0959 1.4257 1.4072 1.4012 1.0935 1.0942 1.1064 1.1001 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 25 10 10 13 14 14 17 1 1 49 7 7 7 11 11 14 10 10 10 12 12 31 11 11 11 13 13 33 7 7 7 12 12 35 8 8 8 10 10 37 7 7 7 16 16 39 15 15 18 3 3 8 16 16 21 16 16 22 17 17 24 18 18 23 19 19 23 2 2 21 20 20 26 4 4 20 1 1 24 25 25 28 26 26 27 4 4 4 51 51 52 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 29 29 29 29 29 29 6 9 26 9 26 26 29 13 15 15 17 41 41 49 50 50 11 14 30 14 30 30 12 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 10 37 38 37 38 38 16 39 40 39 40 40 18 19 19 8 20 20 21 42 42 22 43 43 24 25 25 23 44 44 23 45 45 21 22 22 26 46 46 20 27 27 24 28 28 28 47 47 27 48 48 51 52 53 52 53 53 123.6185 104.3636 107.9609 107.8691 107.8089 103.4564 122.9306 110.1434 115.854 115.7988 121.5265 119.2275 119.1299 108.3066 106.8821 112.7074 103.7047 110.2255 111.7097 114.0686 109.5799 107.6037 103.1468 112.5603 109.7353 112.6537 110.229 108.4367 103.5261 112.7635 109.7624 112.645 110.3598 107.7602 105.4301 110.7761 110.5725 111.4955 111.5117 107.1146 112.4987 109.4986 107.2395 109.3855 109.67 108.4527 113.4442 111.7381 107.8966 108.7094 108.8801 105.86 120.2543 120.815 118.9027 122.0678 122.8328 115.0385 121.1091 119.6854 119.2055 121.0257 118.232 120.7414 116.6016 124.9584 117.9849 118.0472 121.864 120.0875 118.1676 121.848 119.9843 118.5976 118.6575 122.7437 120.0583 120.4881 119.2938 127.7638 112.2806 119.9517 117.9278 119.0577 122.9735 121.5059 117.3043 121.1823 117.4321 120.9146 121.6452 110.7577 104.243 110.4346 109.9832 109.7733 111.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 26 26 5 5 6 6 9 9 29 29 25 25 25 13 13 13 15 15 15 10 10 10 15 15 15 10 10 10 13 13 13 17 17 17 41 41 41 14 14 41 41 7 7 7 14 14 14 30 30 30 7 7 7 11 11 11 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 7 7 39 39 40 40 15 15 19 19 15 15 18 18 3 3 8 8 16 16 42 42 16 16 43 43 17 17 25 25 17 17 24 24 18 18 44 44 19 19 45 45 20 20 46 46 4 4 20 20 1 1 24 24 25 25 47 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 9 9 9 26 26 26 26 26 26 25 25 29 29 29 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 49 50 49 50 49 50 24 28 24 28 24 28 20 27 51 52 53 11 14 30 11 14 30 12 35 36 12 35 36 16 39 40 16 39 40 10 37 38 10 37 38 3 20 3 20 12 31 32 12 31 32 12 31 32 8 37 38 8 37 38 8 37 38 13 33 34 13 33 34 13 33 34 7 35 36 7 35 36 7 35 36 18 19 18 19 18 19 21 42 21 42 22 43 22 43 24 25 24 25 23 44 23 44 23 45 23 45 26 46 26 46 4 27 4 27 2 22 2 22 2 21 2 21 1 28 1 28 28 47 28 47 27 48 27 48 26 48 26 140.4459 18.7561 7.3633 -114.3266 -106.6881 131.622 19.8935 -157.8453 155.5737 -22.1652 -90.3316 91.9296 14.2328 -165.0373 43.5934 161.84 -78.2295 -22.0173 -144.5113 95.9111 -155.8754 81.6305 -37.947 -0.5589 -121.3081 120.0989 133.327 12.5778 -106.0152 -156.8021 79.8785 -36.0932 71.9528 -51.3666 -167.3382 87.8437 -150.3005 -32.8198 -88.204 33.6518 151.1326 6.4622 -170.7733 -177.4864 5.2782 35.6485 157.3394 -81.8052 155.5594 -82.7497 38.1058 -83.748 37.943 158.7984 -172.306 65.774 -53.0498 71.5204 -50.3996 -169.2235 -50.2682 -172.1882 68.988 -35.9532 -157.9855 81.8647 -157.5811 80.3866 -39.7632 81.1522 -40.88 -161.0299 22.8511 143.1285 -97.1895 144.9625 -94.7601 24.9219 -94.5497 25.7276 145.4097 -151.6631 30.2856 -26.6981 155.2506 88.1845 -89.8668 -177.3321 2.5943 0.7562 -179.3174 177.5239 -2.833 -0.5533 179.0898 -127.718 44.3567 49.4939 -138.4314 -0.4386 179.9668 179.6346 0.0401 0.0439 179.9236 -179.5903 0.2895 171.0897 -4.2841 -1.5582 -176.9319 12.124 -168.6555 -175.9013 3.3192 -179.6854 -0.0937 -0.0834 179.5083 179.8798 0.2883 -0.0023 -179.5937 -178.84 -1.1961 -3.4111 174.2328 176.8756 -2.1391 -2.4584 178.5268 179.7312 0.7541 2.1127 -176.8644 -0.2529 178.7163 178.7238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.2951031999997 AuxInfo=1/0/N:29,12,11,18,19,21,22,28,27,13,24,14,15,16,23,10,26,20,25,17,2,9,8,7,3,5,6,4,1/E:(4,5)(6,7)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1/rA:53SFO1OO1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;s10;s11;s7s12;s8s10;s7;s15;s3s8;s16;s16;s17;s18;s19;s2s21s22;s20;s4s20;s1s24;s25;s26s27;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s27;s28;s9;s9;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046005 0.0526755 0.0473908 -18.75141 -14.03721 -14.00945 -13.99526 -10.01848 -9.99684 -9.98665 -9.95059 -9.94414 -9.94295 -9.94133 -9.93889 -9.93804 -9.93415 -9.92766 -9.92617 -9.91975 -9.91324 -9.91215 -9.91179 -9.91151 -9.90836 -9.90371 -9.90136 -7.93950 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.1886 -1.2288 -5.5201 5.6584 -206.4508 -169.5780 -181.5745 -9.7449 25.8843 2.4378 -20.5831 16.2898 4.2933 -9.7449 25.8843 2.4378 -84.0496 10.7422 -63.1123 35.0626 -48.6246 -143.4907 135.6030 9.8182 -64.4619 -75.4645 -24969.7439 -3226.9411 -1161.8553 -595.6246 860.6705 -160.1787 336.2674 -22.2463 340.7896 -4086.7052 -4265.8443 -779.6922 245.3624 102.2854 -214.5450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.2951031999997 AuxInfo=1/0/N:29,12,11,18,19,21,22,28,27,13,24,14,15,16,23,10,26,20,25,17,2,9,8,7,3,5,6,4,1/E:(4,5)(6,7)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1/rA:53SFO1OO1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;s10;s11;s7s12;s8s10;s7;s15;s3s8;s16;s16;s17;s18;s19;s2s21s22;s20;s4s20;s1s24;s25;s26s27;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s27;s28;s9;s9;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868350 0.0537599 0.0473638 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= 309 309 309 309 309 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 19308 LenP2D= 57503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.28D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1736.78966984497 -1737.03514753452 -0.245477689541 -1737.25004725694 -0.214899722423 -1734.63135394955 2.618693307391 -1737.25884186377 -2.627487914222 -1737.50500558930 -0.246163725531 -1737.55012408643 -0.045118497128 -1737.55299016991 -0.002866083485 -1737.55435315541 -0.001362985501 -1737.55444392280 -0.000090767381 -1737.55445317803 -0.000009255236 -1737.55456738117 -0.000114203136 -1737.55457636234 -0.000008981177 -1737.55457019235 0.000006169990 -1737.55457859761 -0.000008405258 -1737.55457883266 -0.000000235047 -1737.55457883698 -0.000000004318 -1737.55457883741 -0.000000000433 -1737.55457883744 -0.000000000025 -1737.55457883747 -0.000000000032 -1737.55457884 20 1.732481397298e+03 -9.784155528114e+03 3.459500008327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 402653184 MDV= 402407931 LenX= 402407931 LenY= 402287774 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. -7.42190716e-02 -4.83440598e-01 -2.17177802e+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 16 9 8 8 8 8 7 7 7 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 -0.004648848 0.019303777 -0.110637348 0.058342613 0.012217464 -0.006099992 0.035537248 0.042867469 0.042748449 0.000815812 0.012825972 -0.005173164 0.141679448 -0.094777454 0.056568385 -0.146990452 0.031433672 0.109530708 -0.002497556 -0.007829598 0.019898486 0.007861867 0.001424194 0.001079323 -0.017764956 -0.023699561 -0.036999362 0.002734453 0.011750933 -0.004808004 -0.008720534 -0.003296397 0.003918886 0.003740614 -0.009472139 0.001470294 0.004869911 0.005617450 -0.013571416 -0.003530592 0.009002922 0.002254524 -0.006295165 0.009211083 -0.003450957 -0.009257204 -0.003685685 0.005824335 -0.017516720 -0.042837536 -0.042482299 -0.001901940 -0.002805750 0.002765828 -0.005996847 0.003944482 -0.004395935 -0.002945681 -0.001146352 0.001180823 0.002636925 -0.001965246 0.003041668 -0.001036925 0.002383025 -0.002775878 -0.035976552 -0.008275094 0.004526000 0.009974279 -0.012441388 0.000089589 -0.020740467 -0.003120408 0.001966065 0.017336019 0.055213002 -0.020890632 0.004716140 -0.000653809 0.001574174 -0.015720145 -0.008870579 0.003830617 -0.002604750 0.016276175 0.001057369 0.005513809 0.000975696 -0.006809386 -0.000525765 -0.000696123 0.000067369 -0.001808199 0.001349358 -0.003240878 0.000653594 -0.001209892 -0.001572685 0.000525485 0.000557447 0.001790823 -0.001355129 0.003648758 0.000583406 0.000246069 -0.004302160 0.001239026 -0.001397896 -0.001433618 0.003296254 -0.005773105 -0.008279592 0.000484553 0.001283931 -0.002314560 0.001404699 0.000161896 -0.005517515 -0.003412468 -0.007764563 -0.001387556 -0.002330342 -0.002278242 -0.002680381 0.002695668 -0.001860398 -0.000554641 -0.000647622 0.004835941 -0.000289660 0.000725758 0.003862592 0.002139616 -0.001668342 -0.002851603 0.001235202 -0.000327861 0.000182828 0.001412468 -0.000860838 0.000485918 -0.000564281 0.000421043 -0.008873745 0.009214589 0.005207998 0.014136006 -0.000576236 0.000095531 0.006467024 -0.002269496 -0.004129966 0.007065164 0.002212254 -0.002644167 0.002968396 0.000735697 -0.002408107 0.146990452 0.025517033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1737.64491752103 -1737.64496207621 -0.000044555183 -1737.64495990592 0.000002170296 -1737.64496241146 -0.000002505546 -1737.64496243123 -0.000000019769 -1737.64496248683 -0.000000055592 -1737.64496249219 -0.000000005368 -1737.64496249289 -0.000000000692 -1737.64496249283 0.000000000052 -1737.64496249289 -0.000000000052 -1737.64496249 10 1.730215042071e+03 -9.694726967547e+03 3.416467055372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 402653184 MDV= 402407931 LenX= 402407931 LenY= 402287774 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 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V V V V V V V V V V V V -88.316707 -24.267940 -18.815481 -18.774697 -18.774253 -18.750742 -14.045944 -14.038567 -13.995436 -10.022845 -10.004107 -9.986538 -9.966639 -9.955357 -9.953216 -9.950422 -9.947240 -9.942961 -9.938232 -9.935219 -9.931715 -9.923057 -9.918592 -9.917279 -9.916332 -9.915995 -9.911241 -9.906597 -9.904388 -7.907428 -5.927075 -5.925966 -5.924511 -1.095151 -0.992063 -0.987711 -0.963188 -0.891837 -0.866001 -0.851795 -0.825834 -0.817980 -0.789002 -0.735963 -0.729894 -0.726401 -0.693330 -0.688900 -0.683776 -0.670172 -0.636310 -0.625236 -0.611985 -0.594282 -0.568536 -0.565646 -0.550353 -0.541240 -0.527532 -0.518626 -0.509734 -0.485748 -0.483760 -0.479816 -0.475061 -0.466621 -0.457247 -0.452701 -0.448501 -0.433760 -0.425984 -0.422396 -0.421227 -0.416423 -0.407489 -0.402099 -0.401188 -0.395806 -0.388539 -0.386041 -0.385476 -0.380622 -0.375303 -0.371131 -0.366321 -0.357075 -0.354032 -0.350382 -0.344813 -0.330554 -0.328938 -0.319286 -0.313957 -0.310343 -0.305370 -0.301300 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0.425957 0.428140 0.429748 0.437075 0.439345 0.445023 0.448567 0.454995 0.463211 0.468268 0.474145 0.487376 0.494849 0.499943 0.506001 0.510564 0.520191 0.524862 0.534291 0.537166 0.540366 0.549441 0.570827 0.582879 0.592153 0.604250 0.606880 0.609673 0.620297 0.623102 0.640423 0.648761 0.654379 0.662953 0.682990 0.686624 0.703815 0.716137 0.721984 0.732301 0.759533 0.768464 0.779616 0.792440 0.793445 0.801861 0.807517 0.822552 0.833395 0.850201 0.859179 0.867808 0.870359 0.882616 0.888377 0.889929 0.895931 0.899870 0.909041 0.913679 0.921670 0.926056 0.929446 0.944459 0.957578 0.967936 0.971085 0.977637 0.981622 0.987705 0.996347 1.018493 1.034519 1.045425 1.049112 1.056694 1.065039 1.069694 1.087401 1.096874 1.105596 1.106194 1.118859 1.120084 1.144898 1.151466 1.157767 1.175781 1.179059 1.180431 1.204243 1.210354 1.222375 1.232703 1.251031 1.287141 1.336192 1.359786 1.395515 1.414517 1.418995 1.456406 1.465645 1.523570 1.529708 1.594838 1.728454 1.761894 1.932464 5.033318 5.047394 5.091236 7.356069 22.264530 22.293377 22.470740 22.484822 22.501506 22.521092 22.539091 22.552954 22.565368 22.575113 22.594776 22.619673 22.629113 22.647819 22.664158 22.673886 22.682679 22.692139 22.758624 22.769251 31.372911 31.475549 31.560051 41.423364 41.432363 41.534036 41.563868 52.994906 191.597951 121.098350 37.168043 29.116163 29.118884 29.119037 29.117249 22.045472 22.047704 22.048684 15.956344 15.956485 15.957747 15.952470 15.957872 15.953479 15.953225 15.954621 15.957519 15.958842 15.953968 15.957203 15.958867 15.955195 15.954615 15.954523 15.955104 15.954592 15.957023 15.957653 18.407802 17.470111 17.476383 17.477231 3.673712 2.540700 2.554233 2.454792 2.838909 1.960455 1.815599 2.079714 1.589672 1.545441 1.700526 1.690940 1.575351 1.531399 1.628703 1.744825 1.936210 1.862563 1.997277 1.693807 1.584265 1.594579 1.493885 1.590675 1.668285 1.475806 1.554409 1.388888 1.558394 1.630620 1.701166 1.487517 1.494116 1.537773 1.931775 1.331354 1.547808 1.246817 1.293133 1.363367 1.341214 1.532816 1.253502 2.300412 1.338203 1.331409 1.681155 1.754168 1.560725 1.478997 1.478272 1.327239 1.612161 1.449590 1.650014 1.501757 1.584254 1.906804 1.557360 1.533284 1.332472 1.458292 1.467629 2.107631 1.459523 1.761328 1.953043 1.413431 2.042300 2.238314 2.321888 2.000727 1.140351 1.985965 2.126233 1.776020 1.932017 1.699100 3.113183 1.899268 1.995258 1.368987 2.271257 1.633981 2.488581 2.711591 2.784853 2.044507 1.327113 1.294509 2.349211 1.185277 1.772931 1.417291 1.453734 1.454613 1.489008 1.323612 1.341267 1.288518 1.290145 1.391663 1.384297 1.361516 1.435448 1.360653 1.664879 1.401158 1.476975 1.350575 1.519529 1.312321 1.324016 1.286150 1.297001 1.685186 1.426700 1.408918 1.472798 1.172616 1.517063 1.344298 1.180642 1.481461 1.376327 1.358963 1.326352 1.795562 1.473788 1.485280 1.487407 1.387142 1.637159 1.476091 1.426073 1.372020 1.631436 1.858678 1.371139 1.716412 2.025165 1.481228 1.311576 1.725693 1.532655 1.765877 1.623824 1.688823 1.778351 1.692368 1.568385 1.752234 1.799195 1.985041 2.123418 1.874012 1.999160 2.168133 1.644259 2.046183 2.175283 1.999677 2.233335 2.085542 2.001341 1.885971 2.155982 2.011025 1.758384 2.083976 2.047489 2.021307 1.984588 2.185813 2.182564 2.008772 2.105812 2.374861 1.916463 2.013894 2.282477 1.929826 2.237347 1.915315 2.143847 2.082762 2.089873 1.978088 2.005619 2.268192 2.131438 2.244256 2.140462 2.959176 2.308167 2.925537 2.331099 2.486082 2.276114 2.866669 2.694759 2.291802 2.246975 2.411263 2.278538 2.286858 2.569494 2.393210 2.342480 2.371231 2.335629 2.442432 2.490020 2.569801 2.642545 2.641821 2.613007 2.669588 2.726952 2.664650 2.604276 2.751756 2.829207 2.798473 2.897948 2.834906 2.940906 3.136028 2.905685 2.868262 2.962905 2.832111 2.808143 2.907116 2.953922 3.019476 3.013244 3.032504 3.001170 2.983021 2.954528 2.868183 2.881227 2.804156 2.858231 3.031437 2.880101 2.701718 2.902827 2.842735 2.956584 2.878105 2.987256 2.913588 3.065187 2.740017 2.886843 2.668991 2.738765 2.829599 2.657403 2.889872 2.702297 2.833415 2.797763 2.880967 2.972893 2.873361 2.802431 4.379958 3.362237 3.181590 2.911650 3.041823 4.470252 3.657370 3.989511 5.168172 5.374050 6.415437 13.817626 13.870611 13.880630 29.748980 57.408993 57.406029 57.412202 57.401227 57.408520 57.400684 57.404329 57.409638 57.407445 57.400046 57.400435 57.400772 57.389695 57.398874 57.379220 57.388368 57.392478 57.396388 57.385211 57.382670 80.077827 80.073233 80.071984 105.855528 105.853796 105.841636 105.843503 135.434985 495.382852 1.730215042071D+03 PT28976.200S 2017-11-22T21:50:57.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74090 1.22759 0.97477 1.00643 1.15563 0.39570 1.80074 1.80048 1.79813 0.20704 0.20792 0.20892 0.76381 0.76020 0.72215 0.23236 0.42120 0.45978 1.13091 0.86137 1.02319 0.90506 1.13944 1.39805 1.41228 0.32359 0.48740 0.49245 1.13242 0.85924 0.96760 0.85461 1.24601 1.07928 1.09190 0.35965 0.30764 0.32477 1.13226 0.85939 0.94401 0.88225 1.11261 1.09410 1.25320 0.26358 0.26519 0.42840 1.13252 0.85907 0.95619 1.01306 1.06649 1.15554 1.19326 0.34142 0.41466 0.44633 1.13253 0.85905 0.95724 1.01722 1.04456 1.24753 1.12100 0.33384 0.46176 0.38051 1.15954 0.83069 0.83849 0.79824 0.89551 1.07850 0.99894 0.10175 0.27551 0.17442 1.15921 0.83111 0.82766 0.70790 0.96462 1.06177 1.07254 0.13570 0.29177 0.29605 1.15927 0.83118 0.82573 0.79861 0.97455 1.07117 1.06579 0.25561 0.41828 0.41385 1.17442 0.81403 0.73646 0.56566 0.78286 0.87816 0.91591 -0.03352 0.05552 0.08474 1.17428 0.81420 0.72545 0.63124 0.89123 0.85674 0.92256 0.15044 0.09088 0.24643 1.17429 0.81422 0.72660 0.60770 0.84379 0.89812 0.92585 0.07332 0.14519 0.26079 1.17435 0.81416 0.73429 0.62648 0.91526 0.79361 0.91886 0.15693 0.08278 0.18963 1.17439 0.81411 0.73573 0.65574 0.74576 0.94787 0.92055 0.08176 0.23002 0.17979 1.17432 0.81409 0.73007 0.70024 0.88276 0.93623 0.82071 0.10450 0.24638 0.12160 1.17435 0.81395 0.75544 0.38506 0.90639 0.83881 0.85940 -0.15107 0.00066 -0.05834 1.17442 0.81384 0.78694 0.25720 0.91909 0.81214 0.80229 0.10333 0.10161 0.11848 1.17437 0.81403 0.75236 0.53978 0.91958 0.84576 0.86099 0.08182 0.23193 0.21184 1.17437 0.81400 0.75352 0.53836 0.93281 0.83159 0.86004 0.07218 0.16990 0.17079 1.17420 0.81386 0.74450 0.40302 0.90448 0.90147 0.85228 -0.08234 -0.11015 0.19342 1.17431 0.81413 0.74935 0.52965 0.93931 0.84600 0.86257 0.12372 0.17761 0.17162 1.17431 0.81412 0.74904 0.53752 0.92412 0.85604 0.86794 0.05633 0.21510 0.20005 1.17444 0.81398 0.78478 0.27525 0.71330 0.89463 0.91842 0.01012 0.06334 0.02976 1.17435 0.81386 0.74852 0.59023 0.93184 0.91469 0.77633 0.12210 0.11974 0.18571 1.17443 0.81377 0.77775 0.34166 0.95690 0.79701 0.79127 -0.03442 0.05405 0.16170 1.17415 0.81390 0.74477 0.53242 0.94152 0.86923 0.88729 -0.00576 -0.03837 0.20747 1.17433 0.81402 0.75186 0.54559 0.90768 0.92610 0.80324 0.10090 0.10316 0.21301 1.17437 0.81401 0.75554 0.52546 0.95655 0.89453 0.76885 0.16357 -0.02552 0.16211 1.17432 0.81422 0.75185 0.70110 0.72724 0.93427 0.99077 0.06399 0.18484 0.20267 0.51375 0.23316 0.51555 0.24240 0.51855 0.26907 0.51547 0.25565 0.51648 0.25361 0.51390 0.24565 0.51636 0.26165 0.51233 0.24856 0.50324 0.24030 0.51603 0.28186 0.50931 0.24979 0.49870 0.18832 0.51907 0.23546 0.51375 0.22245 0.51300 0.23155 0.51300 0.23168 0.50565 0.20072 0.51062 0.21894 0.51026 0.22087 0.48792 0.16761 0.48839 0.16896 0.51826 0.25046 0.51492 0.25099 0.50646 0.21316 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 S F O O O O N N N 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 1.116257 -0.173730 -0.223124 -0.234993 -0.578534 -0.555238 -0.151592 -0.348316 -0.814044 0.025773 -0.503445 -0.469871 -0.406344 -0.485705 -0.530906 0.475354 0.110662 -0.432450 -0.317556 0.205272 -0.388273 -0.394566 0.321967 -0.377374 0.165873 -0.126624 -0.339897 -0.189461 -0.545280 0.253096 0.242049 0.212376 0.228880 0.229910 0.240445 0.221986 0.239111 0.256466 0.202110 0.240900 0.312984 0.245467 0.263804 0.255455 0.255318 0.293638 0.270441 0.268868 0.344465 0.342649 0.231275 0.234092 0.280381 0.00000 -18.75074 -14.04594 -14.03857 -13.99544 -10.02284 -10.00411 -9.98654 -9.96664 -9.95536 -9.95322 -9.95042 -9.94724 -9.94296 -9.93823 -9.93522 -9.93172 -9.92306 -9.91859 -9.91728 -9.91633 -9.91599 -9.91124 -9.90660 -9.90439 -7.90743 -5.92708 -5.92597 -5.92451 -1.09515 -0.99206 -0.98771 -0.96319 -0.89184 -0.86600 -0.85180 -0.82583 -0.81798 -0.78900 -0.73596 -0.72989 -0.72640 -0.69333 -0.68890 -0.68378 -0.67017 -0.63631 -0.62524 -0.61198 -0.59428 -0.56854 -0.56565 -0.55035 -0.54124 -0.52753 -0.51863 -0.50973 -0.48575 -0.48376 -0.47982 -0.47506 -0.46662 -0.45725 -0.45270 -0.44850 -0.43376 -0.42598 -0.42240 -0.42123 -0.41642 -0.40749 -0.40210 -0.40119 -0.39581 -0.38854 -0.38604 -0.38548 -0.38062 -0.37530 -0.37113 -0.36632 -0.35707 -0.35403 -0.35038 -0.34481 -0.33055 -0.32894 -0.31929 -0.31396 -0.31034 -0.30537 -0.30130 -0.29925 -0.29315 -0.29247 -0.28138 -0.26413 -0.26103 -0.25160 -0.24959 -0.24365 -0.23678 -0.23543 -0.22815 -0.21709 -0.21596 -0.16981 -0.09303 -0.08672 -0.08155 -0.04864 -0.03861 -0.03801 -0.01983 -0.00426 0.00310 0.02705 0.03693 0.04875 0.05055 0.06375 0.06913 0.07582 0.08411 0.08706 0.08968 0.09347 0.10227 0.10620 0.10909 0.11491 0.11616 0.11979 0.12538 0.12802 0.13339 0.13447 0.13869 0.14626 0.15004 0.15139 0.15828 0.16260 0.16845 0.16912 0.17112 0.17919 0.18261 0.19095 0.19131 0.19719 0.20839 0.20903 0.21436 0.21665 0.21970 0.22981 0.23249 0.23548 0.24074 0.24492 0.25701 0.25799 0.26172 0.26781 0.27188 0.28124 0.28465 0.28980 0.29169 0.29657 0.30191 0.30425 0.31271 0.31966 0.32192 0.33031 0.33741 0.33934 0.34048 0.34567 0.34937 0.35347 0.35604 0.36125 0.36293 0.36750 0.36763 0.37299 0.38056 0.38528 0.39066 0.39346 0.39729 0.40019 0.40400 0.40715 0.41263 0.41631 0.42332 0.42596 0.42814 0.42975 0.43708 0.43934 0.44502 0.44857 0.45500 0.46321 0.46827 0.47415 0.48738 0.49485 0.49994 0.50600 0.51056 0.52019 0.52486 0.53429 0.53717 0.54037 0.54944 0.57083 0.58288 0.59215 0.60425 0.60688 0.60967 0.62030 0.62310 0.64042 0.64876 0.65438 0.66295 0.68299 0.68662 0.70382 0.71614 0.72198 0.73230 0.75953 0.76846 0.77962 0.79244 0.79345 0.80186 0.80752 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0.91556 1.24011 1.10389 0.34874 0.50700 0.43272 1.15933 0.83094 0.81918 0.78074 0.92500 0.93248 1.16825 0.11598 0.10567 0.34573 1.15917 0.83114 0.82436 0.71481 0.96887 1.08555 1.05305 0.13756 0.33320 0.24858 1.15968 0.83074 0.85896 0.86823 1.00435 1.07568 0.89027 0.27877 0.42055 0.32958 1.17441 0.81408 0.73564 0.54953 0.78682 0.88015 0.91069 -0.03722 0.02431 0.13560 1.17429 0.81419 0.72373 0.64231 0.90735 0.84924 0.90581 0.21705 0.08305 0.16920 1.17430 0.81423 0.72463 0.63153 0.84341 0.89961 0.91555 0.07742 0.17026 0.21104 1.17436 0.81425 0.73386 0.62757 0.90287 0.77253 0.94613 0.11574 0.03710 0.24098 1.17434 0.81414 0.73557 0.63509 0.75246 0.94513 0.93564 0.07277 0.17340 0.21744 1.17429 0.81413 0.72915 0.68954 0.88712 0.88815 0.87427 0.09807 0.17672 0.18218 1.17440 0.81398 0.75628 0.40478 0.89045 0.77802 0.91344 -0.10849 0.18685 -0.27901 1.17450 0.81395 0.78486 0.27562 0.90226 0.79348 0.80162 0.09091 0.12114 0.09456 1.17439 0.81407 0.75064 0.55918 0.89898 0.77567 0.93762 0.08324 0.23444 0.18142 1.17439 0.81401 0.75217 0.55801 0.91033 0.76948 0.93177 0.07923 0.22020 0.13840 1.17429 0.81391 0.74529 0.45140 0.89077 0.89918 0.83067 -0.06133 -0.20231 0.26815 1.17435 0.81414 0.74998 0.54094 0.92111 0.79643 0.91279 0.12077 0.24413 0.08892 1.17435 0.81413 0.74956 0.54457 0.90724 0.79170 0.93192 0.07090 0.23913 0.14630 1.17455 0.81399 0.78155 0.32905 0.69220 0.83054 0.95853 0.02204 0.18103 -0.09652 1.17436 0.81389 0.75009 0.58498 0.92182 0.94047 0.75705 0.09343 0.11590 0.21547 1.17448 0.81383 0.77582 0.35430 0.93771 0.78693 0.79196 -0.02984 0.02562 0.17729 1.17439 0.81388 0.74557 0.59291 0.92197 0.79719 0.87206 -0.01028 -0.07130 0.23987 1.17435 0.81405 0.75200 0.55868 0.89998 0.94061 0.78334 0.08616 0.09232 0.23537 1.17439 0.81405 0.75603 0.53998 0.95673 0.90275 0.75385 0.17618 -0.06283 0.21042 1.17436 0.81428 0.75077 0.70037 0.76620 0.93589 0.93001 0.09569 0.18524 0.17603 0.51523 0.24775 0.51409 0.24936 0.51369 0.28167 0.51417 0.25401 0.51450 0.26389 0.51505 0.27483 0.51761 0.25763 0.51298 0.24892 0.51041 0.23726 0.51180 0.27879 0.51246 0.24423 0.49462 0.18295 0.51519 0.24607 0.51113 0.22331 0.51002 0.23662 0.51022 0.23817 0.50666 0.19571 0.50884 0.22223 0.50704 0.20691 0.48714 0.18451 0.48568 0.17666 0.51253 0.27012 0.51325 0.25124 0.50520 0.20685 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 S F O O O O N N N 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 0.938732 -0.210834 -0.269520 -0.252975 -0.548524 -0.533401 -0.183302 -0.356284 -0.716795 0.025988 -0.486223 -0.461976 -0.365394 -0.455981 -0.513635 0.469285 0.147114 -0.409651 -0.347992 0.189989 -0.363556 -0.369795 0.313040 -0.367463 0.191882 -0.076279 -0.336867 -0.221547 -0.528829 0.237024 0.236553 0.204633 0.231823 0.221605 0.210112 0.224761 0.238096 0.252333 0.209412 0.243316 0.322424 0.238738 0.265557 0.253363 0.251609 0.297632 0.268929 0.286051 0.328355 0.337658 0.217345 0.235506 0.287957 0.00000 -5.45360480e-01 -1.00457455e-02 -1.88731585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3862 -0.0255 -4.7971 4.9934 -212.0420 -176.5450 -173.4434 -16.0248 27.5187 6.8590 -24.6985 10.7985 13.9000 -16.0248 27.5187 6.8590 -148.5925 33.7269 -2.4329 42.0896 -1.8339 -90.7458 116.0890 2.9391 -53.5938 -51.1377 -25273.4952 -3882.6681 -813.4882 -1257.5004 1140.0626 -653.9606 37.2374 -56.3678 3.4487 -4491.0030 -3739.4624 -807.0741 528.8670 212.0991 -149.6674 0 -1737.6449625 3.975E-9 8.548E-6 -18.3627267,8.0283947,10.334332,-11.9140239,20.4594721,5.0994755 C01 [X(C20H24F1N3O4S1)] -0.5453605 -0.0100457 -1.8873159 @ -0.000029144 0.000009369 0.000046171 -0.000019649 -0.000008792 0.000001636 -0.000001235 -0.000001009 -0.000004530 -0.000008617 0.000002909 -0.000000282 -0.000005801 0.000003778 0.000003681 0.000037516 -0.000002245 -0.000011338 -0.000015242 -0.000006130 0.000010722 0.000003188 -0.000005877 -0.000006879 0.000004293 0.000011589 -0.000033268 0.000011273 0.000008713 0.000002784 0.000004984 -0.000014705 0.000016688 -0.000010604 0.000004155 -0.000012842 0.000005273 -0.000005829 0.000002937 -0.000012443 0.000007942 -0.000003904 -0.000000912 -0.000002969 -0.000002127 0.000000973 0.000000052 0.000006251 0.000001696 0.000004121 0.000008600 -0.000002992 -0.000003411 -0.000002675 0.000005025 0.000001397 -0.000005896 0.000001151 -0.000004678 -0.000000988 -0.000002924 -0.000002389 -0.000005013 -0.000012725 -0.000008427 0.000000816 0.000030484 0.000005225 -0.000001496 -0.000007111 0.000010136 0.000012029 0.000008095 -0.000001374 -0.000002650 0.000011503 -0.000005895 -0.000005402 -0.000008773 -0.000003097 -0.000000972 -0.000001182 0.000013837 -0.000007886 0.000011948 0.000004314 -0.000007826 0.000000166 -0.000000749 -0.000000756 0.000000336 0.000004901 0.000001453 0.000002385 0.000001836 -0.000003107 -0.000000926 0.000000142 0.000005962 -0.000000427 -0.000001872 0.000008926 -0.000002098 0.000002265 0.000000659 -0.000000510 -0.000004148 0.000001261 -0.000000388 -0.000005036 0.000000377 0.000004396 -0.000000216 -0.000001506 -0.000000228 0.000001033 0.000000274 0.000001031 0.000001033 -0.000004749 -0.000001348 0.000001237 -0.000001101 0.000001676 -0.000000215 -0.000000599 0.000000630 -0.000004065 -0.000000903 0.000000851 -0.000001874 -0.000000349 0.000000986 -0.000004241 -0.000001953 0.000001902 0.000000118 -0.000001443 0.000002773 0.000004515 -0.000002895 0.000000135 0.000004163 0.000001702 -0.000009460 0.000000536 0.000005732 -0.000004437 -0.000008873 0.000006143 0.000001272 -0.000000406 -0.000002351 0.000002039 -0.000000663 -0.000004089 0.000001198 -0.000000132 -0.000003033 397.2951031999997 AuxInfo=1/0/N:29,12,11,18,19,21,22,28,27,13,24,14,15,16,23,10,26,20,25,17,2,9,8,7,3,5,6,4,1/E:(4,5)(6,7)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1/rA:53SFO1OO1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;s10;s11;s7s12;s8s10;s7;s15;s3s8;s16;s16;s17;s18;s19;s2s21s22;s20;s4s20;s1s24;s25;s26s27;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s27;s28;s9;s9;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000216225 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H24FN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.2951031999997 0 1 AuxInfo=1/0/N:29,12,11,18,19,21,22,28,27,13,24,14,15,16,23,10,26,20,25,17,2,9,8,7,3,5,6,4,1/E:(4,5)(6,7)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1/rA:53SFO1OO1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;s10;s11;s7s12;s8s10;s7;s15;s3s8;s16;s16;s17;s18;s19;s2s21s22;s20;s4s20;s1s24;s25;s26s27;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s27;s28;s9;s9;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32011.inp" -scrdir="/scratch/" chk=000216225-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 000216225 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 32 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000042 0.080953 0.023680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103436e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2810.3998921182 346 804 346 111 111 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 53 53 53 1.00e+00 60 F C20H24FN3O4S 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 0 397.2951031999997 AuxInfo=1/0/N:29,12,11,18,19,21,22,28,27,13,24,14,15,16,23,10,26,20,25,17,2,9,8,7,3,5,6,4,1/E:(4,5)(6,7)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1/rA:53SFO1OO1O1NNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s7;s10;s11;s7s12;s8s10;s7;s15;s3s8;s16;s16;s17;s18;s19;s2s21s22;s20;s4s20;s1s24;s25;s26s27;s4;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s19;s21;s22;s24;s27;s28;s9;s9;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2868350 0.0537599 0.0473638 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= 25651 NPrTT= 129966 LenC2= 19308 LenP2D= 57503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.28D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1736.83957820285 -1736.95582043939 -0.116242236549 -1734.58332405717 2.372496382221 -1737.16515104644 -2.581826989272 -1737.04682510783 0.118325938611 -1737.57636602090 -0.529540913068 -1737.63597891855 -0.059612897650 -1737.64036347299 -0.004384554441 -1737.64347942754 -0.003115954547 -1737.64469900436 -0.001219576821 -1737.64484820677 -0.000149202408 -1737.64491196318 -0.000063756414 -1737.64497907731 -0.000067114130 -1737.64498881251 -0.000009735195 -1737.64499173343 -0.000002920919 -1737.64499968073 -0.000007947308 -1737.64499302239 0.000006658343 -1737.64500357822 -0.000010555828 -1737.64500411553 -0.000000537313 -1737.64500412837 -0.000000012838 -1737.64500413011 -0.000000001743 -1737.64500413019 -0.000000000078 -1737.64500413023 -0.000000000039 -1737.64500413021 0.000000000015 -1737.64500413 24 1.730214903992e+03 -9.694726780255e+03 3.416466980015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 402653184 MDV= 402407359 LenX= 402407359 LenY= 402287202 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652304 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= 620000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 6.31D+02 7.70D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.58D+02 4.84D+00. 159 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 9.97D-01 1.46D-01. 159 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 5.87D-04 2.05D-03. 114 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.65D-07 3.64D-05. 14 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.58D-11 2.18D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.07D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 767 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.323 -24.489 268.868 -8.321 -10.805 204.791 632.607 -26.781 496.006 -32.966 -38.505 437.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11526.700S 2017-11-22T22:39:14.000+01:00 -88.31671 -24.26794 -18.81547 -18.77471 -18.77425 -18.75075 -14.04595 -14.03857 -13.99545 -10.02285 -10.00411 -9.98653 -9.96664 -9.95535 -9.95322 -9.95042 -9.94724 -9.94296 -9.93824 -9.93522 -9.93172 -9.92306 -9.91858 -9.91727 -9.91633 -9.91599 -9.91123 -9.90660 -9.90439 -7.90743 -5.92708 -5.92597 -5.92452 -1.09515 -0.99206 -0.98771 -0.96319 -0.89184 -0.86601 -0.85180 -0.82584 -0.81798 -0.78900 -0.73596 -0.72989 -0.72640 -0.69333 -0.68890 -0.68378 -0.67017 -0.63631 -0.62524 -0.61199 -0.59428 -0.56854 -0.56564 -0.55035 -0.54124 -0.52753 -0.51863 -0.50974 -0.48575 -0.48376 -0.47981 -0.47506 -0.46662 -0.45725 -0.45270 -0.44850 -0.43376 -0.42598 -0.42239 -0.42123 -0.41642 -0.40749 -0.40210 -0.40119 -0.39581 -0.38854 -0.38604 -0.38547 -0.38062 -0.37530 -0.37113 -0.36632 -0.35708 -0.35403 -0.35038 -0.34481 -0.33055 -0.32894 -0.31929 -0.31395 -0.31034 -0.30537 -0.30130 -0.29924 -0.29315 -0.29247 -0.28139 -0.26413 -0.26103 -0.25160 -0.24960 -0.24366 -0.23678 -0.23543 -0.22815 -0.21709 -0.21596 -0.16982 -0.09303 -0.08672 -0.08155 -0.04863 -0.03861 -0.03801 -0.01983 -0.00426 0.00308 0.02704 0.03694 0.04875 0.05055 0.06374 0.06913 0.07582 0.08411 0.08706 0.08968 0.09347 0.10227 0.10620 0.10909 0.11491 0.11616 0.11979 0.12539 0.12802 0.13339 0.13448 0.13870 0.14626 0.15004 0.15139 0.15830 0.16260 0.16845 0.16913 0.17112 0.17919 0.18261 0.19097 0.19132 0.19720 0.20840 0.20902 0.21436 0.21665 0.21970 0.22981 0.23249 0.23547 0.24075 0.24493 0.25701 0.25802 0.26172 0.26781 0.27190 0.28122 0.28470 0.28980 0.29170 0.29658 0.30191 0.30425 0.31273 0.31966 0.32192 0.33031 0.33741 0.33934 0.34048 0.34568 0.34937 0.35347 0.35604 0.36126 0.36294 0.36749 0.36764 0.37298 0.38056 0.38528 0.39065 0.39346 0.39728 0.40021 0.40401 0.40717 0.41265 0.41630 0.42332 0.42596 0.42815 0.42975 0.43708 0.43936 0.44503 0.44857 0.45501 0.46320 0.46826 0.47414 0.48737 0.49484 0.49994 0.50600 0.51057 0.52019 0.52486 0.53428 0.53715 0.54035 0.54944 0.57083 0.58288 0.59215 0.60424 0.60687 0.60967 0.62030 0.62311 0.64042 0.64873 0.65437 0.66295 0.68298 0.68662 0.70381 0.71612 0.72197 0.73230 0.75952 0.76846 0.77961 0.79242 0.79343 0.80186 0.80752 0.82255 0.83341 0.85019 0.85918 0.86782 0.87037 0.88261 0.88838 0.88992 0.89593 0.89987 0.90904 0.91368 0.92167 0.92605 0.92944 0.94445 0.95757 0.96793 0.97108 0.97763 0.98161 0.98771 0.99631 1.01848 1.03451 1.04542 1.04913 1.05669 1.06504 1.06969 1.08741 1.09688 1.10561 1.10620 1.11886 1.12009 1.14490 1.15145 1.15776 1.17578 1.17906 1.18045 1.20425 1.21036 1.22239 1.23272 1.25103 1.28714 1.33620 1.35978 1.39552 1.41452 1.41900 1.45640 1.46566 1.52357 1.52972 1.59483 1.72845 1.76190 1.93245 5.03330 5.04739 5.09125 7.35606 22.26453 22.29338 22.47074 22.48482 22.50151 22.52110 22.53909 22.55295 22.56537 22.57511 22.59478 22.61967 22.62911 22.64782 22.66416 22.67389 22.68268 22.69215 22.75862 22.76926 31.37291 31.47555 31.56003 41.42336 41.43236 41.53404 41.56386 52.99491 191.59795 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 S F O O O O N N N 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 0.938658 -0.210835 -0.269508 -0.252939 -0.548524 -0.533365 -0.183486 -0.356415 -0.716772 0.026009 -0.486250 -0.461975 -0.365257 -0.455843 -0.513574 0.469381 0.147172 -0.409675 -0.347963 0.189908 -0.363526 -0.369829 0.313013 -0.367253 0.191787 -0.076348 -0.336874 -0.221553 -0.528807 0.236986 0.236566 0.204655 0.231830 0.221610 0.210078 0.224730 0.238052 0.252298 0.209404 0.243303 0.322457 0.238728 0.265529 0.253357 0.251615 0.297616 0.268936 0.286069 0.328360 0.337658 0.217344 0.235496 0.287967 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 28 29 S F O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.938658 -0.210835 -0.269508 -0.252939 -0.548524 -0.533365 -0.183486 -0.033958 -0.050754 0.262995 -0.045029 -0.008535 0.069550 0.034507 -0.060867 0.469381 0.147172 -0.170946 -0.082434 0.189908 -0.110169 -0.118213 0.313013 -0.069637 0.191787 -0.076348 -0.067938 0.064516 0.212000 0.00000 5.56591074e-01 2.47703307e-02 1.88381741e+00 3.73323100e+02 -2.44885243e+01 2.68867844e+02 -8.32064871e+00 -1.08046058e+01 2.04791298e+02 -3.8857 0.0003 0.0009 0.0011 1.5810 3.8901 8.4063 12.4424 14.5624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8644 12.2725 14.2113 21.5540 26.6698 35.4723 49.5466 55.4090 70.5482 79.2330 84.2274 95.2293 111.1346 127.8563 140.0953 157.0034 160.6795 177.0742 195.4748 211.1646 231.0191 243.0672 251.1217 266.7106 280.8999 289.4915 290.5247 308.8689 325.7994 334.4228 359.2848 370.6885 392.5181 393.9617 409.9810 415.2102 443.9371 454.3869 472.9706 487.6751 497.6651 510.7441 527.8390 555.0739 580.2353 587.2123 612.3054 621.0206 643.3036 648.2951 704.2343 721.6125 737.9827 742.4769 762.6072 790.8599 797.5728 803.8455 817.4157 823.6556 828.7031 832.1156 843.1805 849.5287 878.5751 900.0679 910.5139 920.9415 924.4308 943.2181 964.8625 970.4403 972.6058 973.5105 992.8395 1005.7174 1010.8017 1037.6597 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