Gaussian 09 GINC-KIMIK2031 CBGUSER 000200697 EM64L-G09RevD.01 4-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 354.25369999999975 0 1 AuxInfo=1/0/N:12,13,25,8,9,27,28,24,26,21,22,19,20,7,10,15,18,11,14,17,16,23,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:53OO1O1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s5;s8;s9;;s5s6;s2s5s14;s6s14;;s11;s11;s18s19;s18s20;s1s3s18;s14;s15;s17;s24;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s19;s20;s21;s22;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25597.inp" -scrdir="/scratch/" chk=000200697.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 000200697 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 17 18 18 18 19 19 20 20 21 22 24 24 25 25 25 26 26 27 27 28 10 23 16 23 7 8 9 11 15 16 15 17 10 29 30 12 31 32 13 33 34 35 36 19 20 37 38 39 40 41 42 16 17 24 25 26 21 22 23 21 43 22 44 45 46 27 47 48 49 50 28 51 28 52 53 1.4634 1.3757 1.211 1.2114 1.4955 1.5024 1.4999 1.4581 1.4277 1.454 1.3169 1.4093 1.5344 1.1123 1.1118 1.5291 1.1139 1.1114 1.5292 1.1141 1.1113 1.1047 1.1025 1.404 1.4029 1.0958 1.0986 1.0948 1.0959 1.0985 1.0947 1.4673 1.4147 1.4129 1.4907 1.4164 1.4052 1.4031 1.4831 1.3944 1.0899 1.3956 1.0901 1.0952 1.0949 1.3851 1.0939 1.1015 1.1015 1.1062 1.3847 1.0907 1.4125 1.0887 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 11 11 15 15 4 4 4 10 10 29 4 4 4 12 12 31 4 4 4 13 13 33 1 1 1 7 7 35 5 5 19 8 8 8 37 37 38 9 9 9 40 40 41 16 16 17 5 5 6 2 2 5 6 6 14 21 21 22 11 11 21 11 11 22 18 18 19 18 18 20 1 1 3 14 14 27 15 15 15 48 48 49 17 17 28 24 24 28 26 26 27 1 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 28 28 28 23 8 9 9 15 16 16 17 10 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 7 35 36 35 36 36 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 17 24 24 6 25 25 5 14 14 14 26 26 22 23 23 21 43 43 22 44 44 19 45 45 20 46 46 3 18 18 27 47 47 48 49 50 49 50 50 28 51 51 28 52 52 27 53 53 117.8258 110.8801 112.0094 111.6373 120.1212 118.4034 121.4754 120.1622 106.2604 113.9817 111.2782 110.0279 109.3234 105.9531 109.8245 108.4155 112.7608 109.087 110.2456 106.3802 110.1169 107.8517 112.8068 109.0527 110.269 106.5948 108.9047 101.4684 109.1796 112.8668 112.931 110.8142 119.1922 119.2503 121.5572 112.0768 110.8838 110.9702 106.8697 107.9203 107.9227 112.1255 110.8284 111.016 106.9212 107.8454 107.9041 120.6818 119.7058 119.6124 122.2931 117.8116 119.8948 118.4657 127.3147 114.2196 121.165 118.828 120.0069 120.4695 118.0345 121.4945 118.9534 120.5567 120.4776 118.9997 120.5107 120.476 120.0224 119.4863 120.491 119.9935 119.6132 120.3931 121.7431 110.5423 127.7139 119.9467 118.7778 121.2755 112.0135 111.9737 111.0818 107.6337 106.9706 106.88 119.2929 118.9893 121.7178 120.2262 120.3569 119.4169 120.9149 119.9641 119.121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 15 15 16 16 11 11 16 16 11 11 15 15 17 17 15 15 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 20 20 5 5 19 19 17 17 24 24 16 16 24 24 16 16 17 17 5 5 5 6 6 6 6 6 14 14 22 22 23 23 21 21 23 23 21 21 22 22 11 11 43 43 11 11 44 44 14 14 47 47 17 17 51 51 24 24 52 52 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 26 26 26 26 27 27 27 27 10 10 10 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 15 15 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 24 24 24 24 25 25 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 28 28 28 28 7 35 36 3 18 10 29 30 10 29 30 12 31 32 12 31 32 13 33 34 13 33 34 19 20 19 20 6 25 6 25 2 14 2 14 5 25 14 26 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 2 5 2 5 6 26 6 26 27 47 27 47 48 49 50 48 49 50 28 51 28 51 19 45 19 45 20 46 20 46 1 3 1 3 18 45 18 45 18 46 18 46 28 52 28 52 27 53 27 53 26 53 26 53 78.1878 -162.564 -45.5342 0.111 179.8334 93.1469 -28.199 -147.9392 -141.4123 97.2418 -22.4984 -159.0131 -39.909 77.6088 75.3374 -165.5584 -48.0406 72.1607 -168.945 -51.4983 -162.8156 -43.9212 73.5254 83.0872 -96.7124 -96.8931 83.3072 -179.4965 0.7751 0.4832 -179.2451 -0.576 179.3813 179.444 -0.5987 0.0034 179.7262 -0.3238 179.7734 173.4428 61.5718 -65.0946 -62.7118 -174.5829 58.7507 53.2535 -58.6176 174.716 -68.7702 50.5653 170.4968 172.5388 -68.1258 51.8057 56.0711 175.4066 -64.6619 -67.9547 51.4407 171.3425 173.8882 -66.7163 53.1854 57.1678 176.5632 -63.535 -179.5476 1.7207 0.2473 -178.4844 179.6437 -1.6957 -0.151 178.5096 -179.7609 0.2863 0.2792 -179.6736 0.1611 -179.9372 -179.8789 0.0227 179.9428 -0.0377 -0.0175 -179.9981 58.4787 -62.5508 178.0348 -121.2564 117.714 -1.7003 179.8935 -0.1041 -0.0104 179.992 -0.6684 179.139 179.7794 -0.4132 0.766 -179.1303 -179.6975 0.4062 179.419 -0.8795 -0.1284 179.5732 0.1627 -179.6428 178.8954 -0.9101 -0.355 179.5405 -179.0161 0.8794 0.0001 -179.9864 179.9802 -0.0064 -0.0072 179.9926 179.9904 -0.0098 0.0124 -179.9873 179.9991 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 318 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= 23871 NPrTT= 121941 LenC2= 16781 LenP2D= 50952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.19D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00147 0.00213 0.00378 0.00440 0.00493 0.00541 0.00844 0.00900 0.00988 0.01109 0.01130 0.01539 0.01611 0.01667 0.01678 0.01722 0.01763 0.01842 0.02004 0.02021 0.02043 0.02061 0.02070 0.02079 0.02082 0.02097 0.02107 0.02108 0.02114 0.02116 0.02123 0.02139 0.02191 0.04239 0.04291 0.04562 0.04615 0.04929 0.05375 0.05398 0.05445 0.05510 0.05552 0.05638 0.05657 0.05706 0.06161 0.07195 0.07506 0.08736 0.09422 0.09580 0.11504 0.12158 0.12872 0.12956 0.13448 0.15158 0.15794 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16011 0.16031 0.16068 0.16100 0.16238 0.19319 0.19856 0.20922 0.21998 0.22017 0.22133 0.22593 0.22855 0.23157 0.23882 0.24039 0.24116 0.24589 0.24941 0.24964 0.24995 0.25000 0.25023 0.25118 0.25171 0.25564 0.26453 0.28980 0.29364 0.29576 0.29793 0.31393 0.32192 0.32239 0.32347 0.32461 0.32465 0.32535 0.32993 0.33029 0.33186 0.33275 0.33483 0.33511 0.33545 0.33794 0.33846 0.34113 0.34218 0.34222 0.34244 0.34322 0.34362 0.34457 0.34516 0.34649 0.34722 0.34767 0.34817 0.34956 0.35049 0.35557 0.36614 0.37408 0.38612 0.40512 0.40728 0.41084 0.41718 0.42411 0.42987 0.43407 0.43706 0.45024 0.45381 0.45597 0.46757 0.47134 0.48706 0.53542 0.60468 0.84122 1.00672 RFO step: Lambda=-2.13777037D-08. 1 2 3 0.00188530 0.00000135 0.00000000 0.00000064 0.00000001 0.00000001 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 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1.93550 1.92759 2.09064 2.08580 2.10671 1.95491 1.92300 1.92545 1.88330 1.87756 1.89791 1.95371 1.92211 1.92753 1.88466 1.87603 1.89810 2.09154 2.09280 2.09885 2.14659 2.05958 2.07697 2.10502 2.19053 1.98763 2.13246 2.07034 2.08038 2.09241 2.06028 2.13047 2.08695 2.08928 2.10685 2.08936 2.08697 2.10677 2.09685 2.07113 2.11519 2.09392 2.08157 2.10770 2.15157 1.95401 2.17755 2.09330 2.06351 2.12637 1.94970 1.95177 1.88163 1.86664 1.91163 1.90206 2.09531 2.06025 2.12763 2.09392 2.09662 2.09264 2.10460 2.08984 2.08874 1.50515 -2.68824 -0.62655 0.02933 -3.12277 1.52859 -0.59131 -2.67231 -2.45905 1.70423 -0.37677 -2.65182 -0.55294 1.46831 1.33267 -2.85164 -0.83039 1.28029 -2.91529 -0.88623 -2.71632 -0.62872 1.40035 1.41104 -1.73969 -1.73889 1.39358 -3.13610 0.01573 0.01430 -3.11705 -0.00684 3.13147 3.12627 -0.01860 0.00119 3.13245 -0.01063 3.13555 -3.08606 1.17437 -0.97546 -0.93468 -2.95743 1.17593 1.10462 -0.91813 -3.06796 -1.07891 1.01761 3.11334 3.11647 -1.07019 1.02553 1.09563 -3.09103 -0.99531 -1.07162 1.02522 3.12194 3.13358 -1.05276 1.04395 1.11097 -3.07537 -0.97865 -3.13293 0.02383 0.01791 -3.10852 3.13536 -0.01969 -0.01545 3.11268 -3.13585 0.00921 0.00559 -3.13253 0.00493 -3.14128 -3.13651 0.00046 3.14083 0.00000 -0.00092 3.14144 0.95782 -1.13370 3.05893 -2.17395 2.01771 -0.07284 3.13744 -0.00353 0.00030 -3.14067 -0.00919 3.12699 3.13912 -0.00789 0.01166 -3.12872 -3.13693 0.00588 3.14049 -0.01179 0.00577 3.13667 -0.00549 -3.14153 3.12078 -0.01526 0.00057 3.14093 -3.12741 0.01295 0.00061 -3.14090 3.14141 -0.00010 -0.00061 3.14133 3.14033 -0.00091 0.00016 3.14140 -3.14152 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.005967 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.252127e-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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 17 18 18 18 19 19 20 20 21 22 24 24 25 25 25 26 26 27 27 28 10 23 16 23 7 8 9 11 15 16 15 17 10 29 30 12 31 32 13 33 34 35 36 19 20 37 38 39 40 41 42 16 17 24 25 26 21 22 23 21 43 22 44 45 46 27 47 48 49 50 28 51 28 52 53 1.4944 1.3959 1.2637 1.2574 1.4811 1.4903 1.4861 1.4567 1.4176 1.4437 1.3242 1.4081 1.541 1.1139 1.1041 1.5402 1.1059 1.119 1.5405 1.1051 1.1193 1.1 1.1035 1.4128 1.4127 1.1052 1.1039 1.106 1.1055 1.1039 1.1061 1.4734 1.4314 1.4195 1.5099 1.4224 1.4183 1.4187 1.4937 1.4077 1.0949 1.4082 1.0945 1.0946 1.0929 1.4044 1.0949 1.1047 1.1047 1.0991 1.4046 1.0941 1.4243 1.095 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 8 11 11 15 15 4 4 4 10 10 29 4 4 4 12 12 31 4 4 4 13 13 33 1 1 1 7 7 35 5 5 19 8 8 8 37 37 38 9 9 9 40 40 41 16 16 17 5 5 6 2 2 5 6 6 14 21 21 22 11 11 21 11 11 22 18 18 19 18 18 20 1 1 3 14 14 27 15 15 15 48 48 49 17 17 28 24 24 28 26 26 27 1 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 28 28 28 23 8 9 9 15 16 16 17 10 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 7 35 36 35 36 36 19 20 20 37 38 39 38 39 39 40 41 42 41 42 42 17 24 24 6 25 25 5 14 14 14 26 26 22 23 23 21 43 43 22 44 44 19 45 45 20 46 46 3 18 18 27 47 47 48 49 50 49 50 50 28 51 51 28 52 52 27 53 53 116.2817 112.6413 114.0591 113.6881 120.7774 116.7505 122.4702 118.63 109.0519 112.3796 109.8659 109.3889 108.9105 107.178 113.0276 107.7213 111.0328 108.8205 109.8223 106.1363 112.9422 107.5065 111.4627 108.4614 109.7729 106.4138 110.7095 104.7447 108.8423 111.0104 110.9019 110.4468 119.7849 119.5076 120.7055 112.0088 110.1796 110.3191 107.9059 107.5768 108.7421 111.9415 110.129 110.4376 107.9859 107.4877 108.7508 119.8347 119.9099 120.2554 122.9904 118.0057 119.0011 120.6071 125.5084 113.8842 122.1815 118.6216 119.1964 119.8853 118.0464 122.0672 119.5734 119.7065 120.7143 119.7119 119.5739 120.7096 120.1412 118.666 121.1921 119.973 119.2646 120.7624 123.2731 111.9575 124.7665 119.9374 118.2299 121.8327 111.7057 111.828 107.8097 106.9501 109.5248 108.9882 120.0526 118.0435 121.9038 119.9727 120.1271 119.9003 120.5854 119.7382 119.6764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 15 15 16 16 11 11 16 16 11 11 15 15 17 17 15 15 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 20 20 5 5 19 19 17 17 24 24 16 16 24 24 16 16 17 17 5 5 5 6 6 6 6 6 14 14 22 22 23 23 21 21 23 23 21 21 22 22 11 11 43 43 11 11 44 44 14 14 47 47 17 17 51 51 24 24 52 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 26 26 26 26 27 27 27 10 10 10 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 15 15 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 24 24 24 24 25 25 25 25 25 25 26 26 26 26 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 28 28 28 7 35 36 3 18 10 29 30 10 29 30 12 31 32 12 31 32 13 33 34 13 33 34 19 20 19 20 6 25 6 25 2 14 2 14 5 25 14 26 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 21 43 21 43 22 44 22 44 2 5 2 5 6 26 6 26 27 47 27 47 48 49 50 48 49 50 28 51 28 51 19 45 19 45 20 46 20 46 1 3 1 3 18 45 18 45 18 46 18 46 28 52 28 52 27 53 27 53 26 53 26 86.2674 -154.0065 -35.875 1.6693 -178.9245 87.6289 -33.8389 -153.0734 -140.8463 97.6859 -21.5486 -151.9074 -31.6543 84.1609 76.3829 -163.3639 -47.5487 73.3425 -167.0484 -50.7923 -155.6431 -36.034 80.2221 80.9206 -99.5993 -99.5636 79.9165 -179.7096 0.8934 0.8029 -178.5941 -0.3705 179.4427 179.1364 -1.0504 0.0736 179.4649 -0.6031 179.6561 -176.9006 67.2076 -55.9714 -53.6322 -169.5241 67.297 63.2097 -52.6822 -175.8612 -61.8127 58.3106 178.3852 178.5643 -61.3124 58.7622 62.7808 -177.0959 -57.0213 -61.4112 58.7345 178.8632 179.5313 -60.323 59.8057 63.6453 -176.2089 -56.0803 -179.5036 1.3644 1.0226 -178.1094 179.6422 -1.1295 -0.8826 178.3458 -179.6742 0.5233 0.3145 -179.4879 0.2764 -179.9843 -179.7123 0.027 179.9597 0.0025 -0.0516 179.9912 54.9639 -64.8682 175.3421 -124.4578 115.7101 -4.0796 179.7643 -0.1995 0.0156 -179.9482 -0.5264 179.1641 179.8587 -0.4507 0.6674 -179.2649 -179.7338 0.334 179.9237 -0.6807 0.3177 179.7134 -0.3126 -179.9951 178.8105 -0.8721 0.0319 179.9632 -179.1875 0.7438 0.0335 -179.9618 179.989 -0.0062 -0.0339 179.9862 179.9284 -0.0514 0.0093 179.9892 -179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25369999999975 AuxInfo=1/0/N:12,13,25,8,9,27,28,24,26,21,22,19,20,7,10,15,18,11,14,17,16,23,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:53OO1O1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s5;s8;s9;;s5s6;s2s5s14;s6s14;;s11;s11;s18s19;s18s20;s1s3s18;s14;s15;s17;s24;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s19;s20;s21;s22;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5661749 0.0503351 0.0481533 -13.98961 -10.02904 -10.01296 -9.99536 -9.96855 -9.95201 -9.94966 -9.93418 -9.92681 -9.92611 -9.92574 -9.92493 -9.92480 -9.91993 -9.91751 -9.91742 -9.91625 -9.91527 -9.91319 -9.91156 -9.90598 -9.87899 -9.87689 -1.03014 -0.99023 -0.94754 -0.91296 -0.84808 -0.83317 -0.80209 -0.78802 -0.72440 -0.71702 -0.70530 -0.70042 -0.68863 -0.68715 -0.66410 -0.64802 -0.61696 -0.59110 -0.58077 -0.57388 -0.56410 -0.55693 -0.54856 -0.51495 -0.51293 -0.51109 -0.50455 -0.48262 -0.45948 -0.44804 -0.43670 -0.43243 -0.42300 -0.42039 -0.41563 -0.41256 -0.40951 -0.40227 -0.39724 -0.39548 -0.39494 -0.39157 -0.38881 -0.38375 -0.38169 -0.37036 -0.36487 -0.35721 -0.35401 -0.34447 -0.34368 -0.33922 -0.33295 -0.33004 -0.32604 -0.32201 -0.31964 -0.31414 -0.31217 -0.30951 -0.30132 -0.28692 -0.28623 -0.26209 -0.25929 -0.25148 -0.24940 -0.24110 -0.23488 -0.22358 -0.21537 -0.20803 -0.16650 -0.09164 -0.07635 -0.06837 -0.05606 -0.01183 -0.00272 0.02292 0.05235 0.06881 0.08240 0.08566 0.08961 0.09515 0.10007 0.10068 0.10562 0.11196 0.11739 0.12207 0.12420 0.12449 0.12714 0.12906 0.13134 0.13532 0.14041 0.14190 0.14717 0.15346 0.15608 0.15674 0.16312 0.16553 0.16723 0.16951 0.17869 0.18400 0.18642 0.18842 0.19177 0.19640 0.20139 0.20292 0.20396 0.20427 0.20976 0.21338 0.21501 0.22066 0.22423 0.22927 0.23783 0.24077 0.24820 0.25158 0.25356 0.25649 0.26258 0.26915 0.27509 0.27730 0.28056 0.28421 0.28928 0.29753 0.30234 0.30705 0.30933 0.31053 0.31600 0.32057 0.32342 0.32590 0.33232 0.33680 0.33984 0.34334 0.34812 0.35184 0.35219 0.35903 0.36177 0.36649 0.37496 0.37664 0.38635 0.38691 0.39446 0.39500 0.39798 0.40267 0.40714 0.41328 0.41486 0.41928 0.42680 0.42727 0.43344 0.43902 0.44590 0.44956 0.45294 0.46425 0.46610 0.47170 0.48167 0.48554 0.49109 0.49433 0.50275 0.50593 0.51906 0.52807 0.53597 0.54872 0.55957 0.57052 0.58167 0.59328 0.60015 0.61972 0.62528 0.62623 0.63550 0.64018 0.65556 0.65675 0.68421 0.68567 0.70162 0.70352 0.72384 0.72533 0.73483 0.74650 0.75082 0.76828 0.79031 0.79456 0.81288 0.84184 0.84738 0.85052 0.86409 0.86572 0.87713 0.88998 0.89222 0.90353 0.90630 0.91288 0.92364 0.92921 0.93882 0.96024 0.96739 0.96991 0.97541 0.97783 0.98389 0.99807 1.00934 1.01906 1.02365 1.03961 1.04173 1.05161 1.06424 1.08453 1.08766 1.09754 1.10094 1.11018 1.12685 1.12889 1.13688 1.13864 1.14731 1.16112 1.17242 1.19867 1.20093 1.20938 1.21276 1.23303 1.27141 1.28194 1.29745 1.30744 1.31695 1.36396 1.38964 1.39758 1.44030 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0.00163 0.00135 0.00021 -0.00001 0.00001 0.00003 0.00423 0.00005 -0.00035 0.00425 -0.00015 -0.00175 -0.00300 0.00144 -0.00337 0.00119 -0.00341 -0.00343 0.00057 -0.00685 -0.00215 0.00685 -0.00400 -0.00050 0.00241 0.00108 0.00009 0.00490 -0.00103 0.01825 0.00454 0.01697 0.01138 -0.02083 -0.00294 0.00649 -0.07066 -0.03499 0.02832 -0.06969 -0.01065 -0.03263 -0.00034 0.00563 -0.01517 0.02053 -0.00238 -0.03248 0.00153 -0.00439 0.05039 -0.00388 -0.02894 0.04930 0.01340 -0.05015 -0.02063 0.02650 -0.00420 -0.10828 -0.12901 0.00470 0.00851 -0.00028 -0.00222 0.00007 0.00087 -0.00102 0.00393 -0.00242 -0.01004 -0.00547 0.00003 -0.00052 0.01091 0.01914 0.00000 -0.00064 0.00087 0.00038 0.00040 0.00228 0.00046 -0.00507 -0.00035 0.01881 -0.10960 0.10212 -0.00785 0.12903 0.09324 0.64997 -0.36073 -0.15725 0.00084 -0.02381 0.02113 0.13778 0.15157 -0.42468 -0.26556 0.26560 -0.28708 0.00152 0.00651 0.00839 -0.02352 0.05488 0.25884 0.08236 -0.06939 -0.05838 -0.03784 -0.03415 -0.00418 0.47896 -0.65104 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0.00542 0.45843 0.02440 -0.14846 -0.45849 -0.75574 -0.31355 0.14122 -0.00114 0.02724 -0.21672 -0.05302 0.00346 -0.40679 -0.46245 0.36091 -0.94362 0.44573 -0.66680 2.13337 0.18747 -0.17524 -0.52098 -0.69172 -0.12114 -1.94061 1.90637 0.74802 -0.35548 0.45202 0.96086 -0.14944 1.21856 -0.12725 -0.12589 -0.08009 -1.35636 -2.05865 -0.31829 0.08282 0.18271 0.02363 0.00564 -0.00016 -0.04731 0.01858 -0.03357 -0.00266 0.00315 0.09912 0.00199 -0.00270 -0.00196 -0.04470 -0.02242 -0.06209 -0.00029 0.01084 0.00112 -0.00038 -0.00536 0.00988 0.06773 -0.00727 0.01298 -0.01992 -0.02182 0.01003 -0.03282 -0.00008 0.00074 0.00047 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.4669 -0.1672 -1.0493 1.1606 -140.9004 -163.1150 -164.9963 -3.1425 0.4889 0.0996 15.4369 -6.7778 -8.6591 -3.1425 0.4889 0.0996 -167.0582 73.3314 18.0895 -42.8478 -65.9154 78.7632 -30.4904 26.2345 9.8397 0.6245 -23779.5454 -1849.5420 -942.5531 356.8142 -30.4418 -26.3607 187.0940 -131.9594 204.9591 -4606.0117 -4628.7063 -439.7461 -123.6885 -90.3737 15.3845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:12,13,25,8,9,27,28,24,26,21,22,19,20,7,10,15,18,11,14,17,16,23,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:53OO1O1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s5;s8;s9;;s5s6;s2s5s14;s6s14;;s11;s11;s18s19;s18s20;s1s3s18;s14;s15;s17;s24;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s19;s20;s21;s22;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5539763 0.0493059 0.0473299 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= 302 302 302 302 302 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 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= 23871 NPrTT= 121941 LenC2= 16651 LenP2D= 50545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.48D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 302 302 302 302 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.09033796405 -1241.25000528940 -0.159667325347 -1241.37853088244 -0.128525593042 -1240.66830243513 0.710228447310 -1241.60675590331 -0.938453468184 -1241.65414525260 -0.047389349289 -1241.65756953070 -0.003424278095 -1241.65776369036 -0.000194159657 -1241.65781690531 -0.000053214956 -1241.65782972671 -0.000012821393 -1241.65782394897 0.000005777733 -1241.65783501068 -0.000011061705 -1241.65782916844 0.000005842241 -1241.65783580071 -0.000006632274 -1241.65783606910 -0.000000268391 -1241.65783607085 -0.000000001748 -1241.65783607101 -0.000000000157 -1241.65783607102 -0.000000000015 -1241.65783607098 0.000000000045 -1241.65783607 19 1.236515101373e+03 -7.668798642071e+03 2.802726786204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83691075e-01 -6.57692200e-02 -4.12817155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 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 -0.012426631 -0.011415457 -0.012691691 0.038711737 -0.045482585 0.047749262 0.026046383 0.052421545 0.038594607 -0.002235500 0.000098459 0.020318685 -0.009431142 0.008895133 -0.009507411 -0.009253979 0.002889807 -0.004157989 0.005821615 -0.002459755 -0.005520354 -0.003248985 0.001374297 -0.010946841 0.006032709 0.004785295 -0.008760468 -0.001759588 -0.006441202 -0.003565006 -0.016401040 -0.002693901 0.001000420 0.002578085 0.002557566 -0.001698198 0.001513639 -0.002461341 -0.002143561 0.000298186 -0.003898379 0.003810410 0.000270959 -0.009848390 0.009587655 -0.024168760 0.041423616 -0.042370875 0.007481594 0.010756126 -0.009149989 0.005707963 0.004546502 0.003773138 -0.004113564 0.000834467 0.002452748 -0.003073129 -0.003461330 -0.000872634 0.004009682 0.008588557 0.006098792 0.005572175 -0.009306960 -0.008319365 -0.024394186 -0.037713953 -0.028487533 0.012677248 -0.004354117 0.005692506 0.001781164 0.011967676 -0.011433750 0.003634611 0.008070151 -0.007212679 -0.009784101 -0.005219185 0.003724904 -0.013018555 -0.005129226 0.003212305 0.003181311 0.001204258 -0.000750424 0.003200462 0.003612368 -0.003512651 0.001649776 -0.004887147 0.000242053 -0.001012928 -0.001855348 0.003589001 -0.006014434 -0.000553827 -0.000630884 -0.001963039 0.000968746 0.003728808 0.007578121 0.001471143 0.004701898 0.003092369 0.000508445 0.001392695 0.004297475 -0.003202139 0.002664445 -0.002850131 0.000310669 -0.003362096 0.003466868 0.005854243 0.003097408 -0.005693108 -0.001972720 0.001222888 0.002485098 0.002488445 -0.002732428 0.002709600 -0.006410471 0.002919104 -0.003096713 0.001025799 0.001063533 -0.002471431 -0.001329240 -0.001173017 0.001334811 -0.000534523 -0.000636110 -0.000316258 0.001696976 0.001165278 0.001209361 -0.000138673 0.000284340 0.003467539 -0.001467879 0.000777683 0.002997782 0.000005892 0.001536690 -0.001898422 -0.005016696 0.004753017 0.000526707 0.001777634 -0.001653271 -0.001820518 -0.002995524 0.002609862 -0.002888889 0.000116154 -0.000474908 0.052421545 0.011788101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.67385623761 -1241.67387328853 -0.000017050912 -1241.67387321146 0.000000077065 -1241.67387335115 -0.000000139692 -1241.67387336822 -0.000000017070 -1241.67387337489 -0.000000006669 -1241.67387337490 -0.000000000004 -1241.67387337497 -0.000000000074 -1241.67387337499 -0.000000000023 -1241.67387337 9 1.235568746752e+03 -7.628431413232e+03 2.783066493222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809435 -18.763677 -18.744799 -14.070571 -14.003579 -13.988945 -10.034279 -10.015153 -10.000024 -9.972445 -9.955160 -9.951799 -9.940029 -9.930880 -9.930129 -9.929326 -9.929178 -9.929121 -9.923860 -9.922326 -9.919802 -9.918675 -9.918216 -9.917431 -9.915210 -9.909113 -9.883764 -9.881059 -1.010005 -0.966083 -0.932751 -0.912717 -0.850937 -0.836655 -0.797986 -0.784088 -0.722645 -0.715626 -0.702579 -0.698288 -0.688904 -0.686179 -0.662898 -0.646857 -0.618257 -0.592765 -0.584472 -0.573684 -0.563673 -0.559104 -0.549870 -0.515766 -0.511806 -0.507978 -0.505747 -0.480430 -0.460019 -0.447587 -0.436940 -0.430688 -0.424230 -0.420205 -0.414595 -0.412121 -0.405535 -0.401251 -0.396047 -0.394404 -0.393261 -0.391086 -0.385791 -0.379987 -0.378276 -0.370374 -0.362032 -0.358389 -0.355190 -0.343388 -0.340919 -0.338242 -0.333433 -0.328371 -0.326582 -0.322163 -0.320949 -0.314321 -0.312615 -0.310817 -0.303263 -0.289928 -0.289338 -0.263990 -0.260441 -0.251233 -0.249304 -0.238642 -0.234766 -0.222434 -0.217766 -0.209216 -0.162526 -0.097889 -0.080936 -0.073050 -0.059074 -0.017852 -0.011303 0.016167 0.043480 0.068346 0.078982 0.085064 0.086182 0.089568 0.095984 0.098742 0.102312 0.114654 0.117451 0.117608 0.121219 0.123928 0.125172 0.126939 0.129565 0.132043 0.135116 0.138478 0.145707 0.151234 0.152240 0.154114 0.159300 0.162310 0.163923 0.166618 0.171540 0.178346 0.182845 0.184115 0.185885 0.190686 0.191403 0.194942 0.199790 0.201202 0.204994 0.208091 0.213536 0.215952 0.220478 0.226217 0.234158 0.237979 0.244349 0.249053 0.252974 0.254634 0.256193 0.267065 0.270954 0.272210 0.275462 0.282477 0.286179 0.293920 0.297797 0.303081 0.305913 0.306387 0.312347 0.316695 0.319867 0.326351 0.327362 0.334354 0.334870 0.341275 0.346886 0.351180 0.352654 0.354627 0.356428 0.363667 0.370781 0.372634 0.381782 0.383740 0.387887 0.391885 0.393314 0.399094 0.404128 0.405584 0.408877 0.410330 0.415725 0.422987 0.424717 0.433600 0.437555 0.440262 0.443826 0.454929 0.458456 0.462847 0.475145 0.477872 0.484238 0.490171 0.494753 0.496305 0.506016 0.518226 0.523577 0.534226 0.536801 0.554340 0.566827 0.584833 0.591697 0.608797 0.610996 0.615498 0.622084 0.630984 0.649265 0.649917 0.674823 0.680257 0.693088 0.696972 0.716022 0.720396 0.725033 0.739981 0.748637 0.763820 0.783350 0.787984 0.803377 0.831028 0.840962 0.848758 0.859299 0.861316 0.879773 0.884245 0.897283 0.900330 0.906371 0.912056 0.918802 0.926573 0.935254 0.949586 0.962615 0.968785 0.969173 0.972979 0.977800 0.993049 1.007402 1.011684 1.018695 1.033862 1.044134 1.054140 1.058552 1.073438 1.075767 1.094777 1.096196 1.109834 1.116661 1.123537 1.127723 1.135475 1.139525 1.160975 1.176533 1.184757 1.198782 1.201279 1.208132 1.227886 1.248509 1.274911 1.291114 1.292070 1.306827 1.364861 1.386624 1.388627 1.433446 1.471329 1.482310 1.507447 1.527497 1.699238 1.727155 1.766034 22.264933 22.343306 22.438467 22.473783 22.488398 22.499356 22.523982 22.555390 22.561615 22.567274 22.571267 22.598764 22.620410 22.621843 22.640695 22.646709 22.654169 22.669664 22.685586 22.702928 22.765244 22.769386 31.527823 31.537253 31.549723 41.516948 41.554540 41.571081 29.115658 29.117078 29.117090 22.044063 22.044993 22.049788 15.956055 15.955538 15.957423 15.955663 15.953934 15.958183 15.953502 15.953952 15.953932 15.954252 15.954336 15.951833 15.957762 15.955916 15.959355 15.954273 15.955822 15.959211 15.954166 15.954600 15.957122 15.957128 2.480623 2.296682 2.807527 2.137010 1.941810 1.725189 1.582221 1.634375 1.672126 1.617016 1.606314 1.619320 1.621660 1.396793 1.607001 1.582523 1.648534 1.709841 1.598171 1.547778 1.595875 1.395675 1.596529 1.607024 1.290013 1.328589 1.452401 1.543787 1.543822 1.342213 1.171387 1.378394 1.279964 1.409716 1.393913 1.348309 1.285583 1.456491 1.225974 1.675045 1.419900 1.157294 1.390382 1.132561 1.130937 1.448072 1.587477 1.344275 1.699487 1.213977 1.270357 1.230709 1.343488 1.441672 1.500873 1.472675 1.286845 1.402569 1.248770 1.296577 1.496100 1.382028 1.365338 1.523480 2.147695 1.442578 1.282262 1.327657 2.439681 1.911442 2.398030 1.674589 1.708754 1.806023 1.738711 1.614053 1.410415 1.796016 1.981633 1.875559 2.137454 1.328733 1.479733 1.022637 1.254085 1.284941 1.516795 1.710046 1.090381 1.191898 1.581356 1.577150 1.604831 1.525329 1.691994 1.278266 1.327304 1.265438 1.486403 1.328785 1.191554 1.218889 1.435894 1.423009 1.281331 1.337393 1.205848 1.287650 0.906780 1.110142 1.293477 1.619777 1.257437 1.291762 1.354730 1.818246 1.536124 1.250310 1.328205 1.333100 1.423943 1.754401 1.395330 1.441648 1.391467 1.896135 1.480647 1.316626 1.450048 1.531700 1.497678 1.513999 1.594821 1.602665 1.411776 1.555158 1.589423 1.470213 1.685296 1.634899 1.437619 1.529323 1.502041 1.389589 1.506410 1.542356 1.792981 1.825412 2.036889 1.836142 1.672164 1.752972 1.510392 1.548570 1.564712 1.925437 2.079635 1.890072 2.227631 1.680196 2.011774 2.006293 2.028135 1.945329 1.955300 2.217499 1.948563 2.245175 2.223602 2.208797 1.802421 2.028299 2.184249 1.889302 2.188385 2.096321 2.052056 1.729572 2.099634 2.200492 1.994976 2.143789 2.220967 2.110303 2.108990 2.573273 2.312500 2.049265 2.311353 2.099491 2.185502 2.262804 2.110071 3.283425 2.711217 2.782896 2.546522 2.223798 2.219403 2.236730 2.488632 2.036078 2.167507 2.259351 2.497662 2.487020 2.560005 2.458677 2.196385 2.355579 2.467769 2.429798 2.520959 2.625319 2.622540 2.731919 2.650460 2.621414 2.747679 2.622598 2.917912 2.831686 2.971317 2.931369 2.864908 2.912364 2.883770 2.846001 2.944906 2.904075 2.941293 2.908419 2.843396 2.960873 2.943730 2.812260 2.951974 2.828500 3.054626 2.609064 2.843780 2.663106 2.629066 2.754283 2.627240 2.629648 2.626279 2.709426 2.689197 2.626826 2.691473 2.863445 2.801211 2.698691 2.719634 2.752025 2.677962 2.892088 2.740803 2.833083 2.869717 2.948161 2.719656 2.723400 2.876615 2.886828 3.785421 3.157684 3.109063 3.985065 4.263043 5.009058 5.210202 5.275508 57.408673 57.408986 57.408434 57.406908 57.404377 57.409138 57.405899 57.411005 57.408179 57.402473 57.402011 57.405756 57.381959 57.389134 57.382219 57.383619 57.389368 57.398314 57.395845 57.398575 57.382851 57.382602 80.072624 80.072148 80.068485 105.848234 105.840057 105.842911 1.235568746752D+03 PT10751.800S Sat Nov 4 21:55:21 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13231 0.85935 0.94375 0.88882 1.03839 1.20060 1.21012 0.22622 0.37156 0.40151 1.13242 0.85924 0.97012 0.83950 1.22825 1.10943 1.08039 0.33606 0.32897 0.31187 1.13243 0.85923 0.97057 0.83834 1.25227 1.08949 1.07376 0.36659 0.30210 0.33650 1.15953 0.83075 0.83788 0.78678 0.88963 0.89312 1.19105 0.06714 0.04673 0.41423 1.15926 0.83085 0.81987 0.79799 0.95551 1.05223 1.05943 0.15329 0.26606 0.28180 1.15968 0.83034 0.88183 0.73493 0.97937 0.98000 0.99301 -0.01476 0.22912 0.26866 1.17433 0.81420 0.73370 0.64040 0.79632 0.94201 0.89830 0.04349 0.18425 0.14174 1.17436 0.81423 0.73467 0.61836 0.88298 0.83280 0.90416 0.08495 0.11464 0.16954 1.17436 0.81425 0.73434 0.61539 0.91407 0.81018 0.89690 0.17808 0.03447 0.15188 1.17448 0.81402 0.75696 0.60259 0.65430 0.97858 0.94009 0.05370 0.19631 0.14397 1.17438 0.81393 0.76504 0.34958 0.80339 0.89787 0.86945 -0.16557 -0.03255 0.04184 1.17423 0.81433 0.72796 0.66710 0.88086 0.92101 0.91937 0.14174 0.22567 0.21901 1.17423 0.81432 0.72811 0.67106 0.91980 0.89319 0.90820 0.21584 0.16470 0.19899 1.17426 0.81379 0.75039 0.45363 0.89836 0.87814 0.87036 -0.04918 0.02650 0.03867 1.17450 0.81415 0.78311 0.28893 0.88614 0.82597 0.80900 0.09535 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13239 0.85929 0.94770 0.90519 1.02772 1.18071 1.20945 0.23780 0.36607 0.41304 1.13252 0.85916 0.97384 0.86270 1.22491 1.08349 1.06735 0.35909 0.34277 0.32787 1.13253 0.85916 0.97426 0.85921 1.25277 1.07131 1.05206 0.39127 0.30656 0.35585 1.15937 0.83096 0.82587 0.75241 0.90650 0.90576 1.20187 0.06981 0.04708 0.41079 1.15924 0.83088 0.82008 0.78805 0.96108 1.05835 1.05563 0.14871 0.26927 0.26099 1.15973 0.83029 0.88525 0.74499 0.97604 0.97130 0.99292 -0.01191 0.23766 0.25760 1.17433 0.81422 0.73520 0.62697 0.79809 0.93821 0.90123 0.04257 0.18844 0.15235 1.17436 0.81426 0.73401 0.62134 0.90367 0.82752 0.88999 0.10766 0.09757 0.16586 1.17436 0.81427 0.73450 0.61408 0.90427 0.82360 0.89340 0.17126 0.04974 0.14842 1.17449 0.81403 0.75482 0.61356 0.64334 0.97939 0.94218 0.05104 0.17614 0.15725 1.17439 0.81395 0.76383 0.35885 0.79920 0.90792 0.85674 -0.16742 -0.05905 0.07628 1.17426 0.81435 0.72726 0.67436 0.87861 0.90837 0.91742 0.14708 0.20876 0.21853 1.17426 0.81434 0.72726 0.67782 0.91735 0.89200 0.89465 0.22553 0.16953 0.17861 1.17429 0.81381 0.74963 0.46848 0.89446 0.86784 0.86815 -0.06299 0.03594 0.02618 1.17450 0.81416 0.78255 0.29595 0.88528 0.81839 0.81226 0.09207 0.10382 0.11488 1.17451 0.81384 0.78690 0.24199 0.92020 0.78611 0.78845 0.09088 0.14099 0.13831 1.17438 0.81385 0.76397 0.40349 0.93430 0.82039 0.82487 -0.05437 0.13471 0.13532 1.17435 0.81389 0.75386 0.48263 0.88665 0.88542 0.83781 -0.06428 -0.08232 0.08034 1.17438 0.81401 0.75332 0.54294 0.93051 0.87294 0.81589 0.07906 0.17690 0.19244 1.17438 0.81399 0.75385 0.54476 0.92456 0.87795 0.81338 0.03327 0.16985 0.21428 1.17440 0.81399 0.75443 0.57354 0.92345 0.87907 0.80364 0.06361 0.16920 0.19125 1.17440 0.81397 0.75402 0.57856 0.93061 0.87355 0.80218 0.06424 0.15318 0.18954 1.17460 0.81384 0.80340 0.23639 0.91223 0.78472 0.75542 0.07211 0.11869 0.14394 1.17439 0.81400 0.75542 0.56027 0.93141 0.83523 0.84112 0.04044 0.18183 0.18704 1.17416 0.81426 0.72560 0.71896 0.94246 0.90145 0.90293 0.20677 0.18680 0.19341 1.17439 0.81402 0.75497 0.54785 0.91192 0.84797 0.85261 0.10097 0.16832 0.17619 1.17440 0.81414 0.75424 0.54151 0.92102 0.84265 0.84308 0.01118 0.17699 0.16441 1.17444 0.81413 0.75882 0.52713 0.94493 0.82466 0.82676 0.14534 0.09732 0.09140 0.51279 0.25018 0.51634 0.26525 0.51668 0.25664 0.51281 0.29397 0.51777 0.27452 0.51301 0.29474 0.51459 0.24437 0.51090 0.25636 0.51242 0.28103 0.50916 0.26567 0.50927 0.28112 0.51251 0.27875 0.50909 0.26346 0.50930 0.28183 0.51276 0.22854 0.51230 0.23261 0.50933 0.21669 0.51073 0.21466 0.50987 0.21861 0.50563 0.24579 0.50640 0.24230 0.50605 0.22520 0.51198 0.22702 0.51511 0.25068 0.51524 0.25084 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 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 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 -0.279355 -0.233682 -0.254981 -0.110409 -0.352274 -0.043864 -0.371594 -0.336237 -0.327897 -0.306229 0.475312 -0.668987 -0.671349 0.164217 0.106149 0.117816 0.049089 0.231664 -0.352386 -0.320265 -0.346580 -0.334237 0.184672 -0.321152 -0.766808 -0.349200 -0.243632 -0.204924 0.237039 0.218412 0.226681 0.193218 0.207717 0.192251 0.241039 0.232737 0.206553 0.225161 0.209611 0.208734 0.227448 0.208870 0.258701 0.255090 0.273973 0.274617 0.271518 0.248576 0.251305 0.268750 0.260996 0.234210 0.233918 0.00000 1.66894380e-01 -1.23956947e-01 -4.88836766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4242 -0.3151 -1.2425 1.3502 -138.6648 -163.3769 -165.6538 -5.3428 0.6050 0.6656 17.2337 -7.4784 -9.7553 -5.3428 0.6050 0.6656 -157.5350 72.7581 21.6496 -36.1512 -72.5242 84.7053 -28.3873 25.2013 11.7013 5.9703 -24095.5906 -1833.6657 -1023.4944 424.2503 -47.4466 144.9502 193.5950 -79.1340 194.7756 -4718.4376 -4703.7366 -450.4167 -117.3200 -61.5143 94.4298 0 -1241.6738734 3.779E-9 1.266E-5 12.8128386,-5.5600106,-7.252828,-3.9722342,0.4498233,0.4948808 C01 [X(C22H25N3O3)] 0.1668944 -0.1239569 -0.4888368 @ -0.000026109 -0.000013100 -0.000032755 -0.000018423 0.000016657 -0.000024530 -0.000000412 0.000019206 0.000004174 -0.000047101 -0.000001937 -0.000004706 0.000009850 -0.000005381 -0.000003902 0.000012592 0.000004274 0.000006916 0.000024453 -0.000004061 -0.000012304 0.000037297 0.000051522 -0.000002027 0.000020501 -0.000020506 0.000004919 0.000004675 -0.000003935 0.000032259 -0.000014683 0.000004424 0.000002974 -0.000021490 0.000002953 0.000004854 0.000012910 0.000004135 0.000008092 -0.000025360 0.000014060 -0.000020630 -0.000032062 -0.000000868 -0.000035292 0.000045905 -0.000022600 0.000039591 0.000002455 -0.000005538 0.000006466 -0.000023848 -0.000006401 -0.000003914 0.000003637 -0.000000583 0.000000795 0.000005117 0.000000569 0.000003127 0.000008149 0.000005456 -0.000001071 0.000005714 -0.000001199 -0.000004299 0.000027751 -0.000011097 0.000015773 0.000011103 -0.000000945 0.000001432 0.000008786 -0.000012559 0.000006339 0.000006082 -0.000000198 -0.000002506 -0.000001547 -0.000001293 0.000000360 -0.000009929 -0.000001608 -0.000002230 -0.000003501 0.000005508 0.000006175 0.000004358 -0.000008253 0.000001503 -0.000006324 -0.000008981 0.000000478 -0.000009650 -0.000003570 0.000004940 -0.000004661 0.000000855 0.000005636 -0.000002383 0.000005470 0.000003516 -0.000000807 0.000003897 -0.000000944 0.000010912 0.000003847 -0.000004796 0.000003256 -0.000011872 0.000002832 0.000000805 -0.000000753 -0.000004267 0.000001467 0.000001218 0.000001890 -0.000011776 0.000001432 0.000001615 -0.000001705 0.000004536 0.000000075 -0.000000320 -0.000002396 0.000007304 -0.000001913 0.000001909 -0.000001710 -0.000000373 -0.000002971 -0.000002505 -0.000002285 0.000002039 -0.000000982 0.000001635 -0.000004052 0.000001241 -0.000000943 0.000000783 -0.000000158 0.000003398 -0.000000208 0.000003185 0.000000183 0.000004544 -0.000003898 -0.000003154 -0.000001838 -0.000003342 0.000001636 0.000000396 -0.000004859 -0.000002682 -0.000000084 0.000000752 -0.000001189 -0.000000901 -0.000001581 354.25369999999975 AuxInfo=1/0/N:12,13,25,8,9,27,28,24,26,21,22,19,20,7,10,15,18,11,14,17,16,23,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:53OO1O1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s5;s8;s9;;s5s6;s2s5s14;s6s14;;s11;s11;s18s19;s18s20;s1s3s18;s14;s15;s17;s24;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s19;s20;s21;s22;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000200697 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25369999999975 0 1 AuxInfo=1/0/N:12,13,25,8,9,27,28,24,26,21,22,19,20,7,10,15,18,11,14,17,16,23,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:53OO1O1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s5;s8;s9;;s5s6;s2s5s14;s6s14;;s11;s11;s18s19;s18s20;s1s3s18;s14;s15;s17;s24;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s19;s20;s21;s22;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30746.inp" -scrdir="/scratch/" chk=000200697-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 000200697 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000041 0.067690 0.023746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.600469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2368.1222626349 330 772 330 101 101 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 C22H25N3O3 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 0 354.25369999999975 AuxInfo=1/0/N:12,13,25,8,9,27,28,24,26,21,22,19,20,7,10,15,18,11,14,17,16,23,6,4,5,2,3,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,26.1,27.1/rA:53OO1O1NNN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s1s7;s5;s8;s9;;s5s6;s2s5s14;s6s14;;s11;s11;s18s19;s18s20;s1s3s18;s14;s15;s17;s24;s26s27;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s19;s20;s21;s22;s24;s25;s25;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5539762 0.0493059 0.0473299 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= 23871 NPrTT= 121941 LenC2= 16651 LenP2D= 50545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.48D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 301 301 301 302 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.10596080468 -1241.13645300774 -0.030492203053 -1239.44680510320 1.689647904538 -1241.24995233233 -1.803147229131 -1241.25520821452 -0.005255882194 -1241.62079677611 -0.365588561582 -1241.66859997050 -0.047803194396 -1241.66862365072 -0.000023680223 -1241.67208737537 -0.003463724645 -1241.67312752400 -0.001040148631 -1241.67355651223 -0.000428988226 -1241.67364925517 -0.000092742947 -1241.67367290104 -0.000023645871 -1241.67383149517 -0.000158594128 -1241.67383957192 -0.000008076751 -1241.67383471432 0.000004857606 -1241.67384279727 -0.000008082952 -1241.67384340834 -0.000000611073 -1241.67384342475 -0.000000016410 -1241.67384342601 -0.000000001263 -1241.67384342608 -0.000000000062 -1241.67384342619 -0.000000000113 -1241.67384343 22 1.235568936838e+03 -7.628431658301e+03 2.783066615403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 939523232 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= 570000000 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= 2.31D-14 1.00D-09 XBig12= 8.24D+02 1.37D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.72D+02 3.46D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 6.98D-01 8.72D-02. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.24D-04 1.84D-03. 105 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.57D-07 2.81D-05. 14 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.66D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.82D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 758 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.326 -22.852 237.279 0.081 -2.486 187.202 699.281 -21.710 464.983 -18.191 -2.490 367.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7981.700S Sat Nov 4 22:28:59 2017 -18.80943 -18.76368 -18.74480 -14.07057 -14.00358 -13.98890 -10.03428 -10.01516 -10.00003 -9.97245 -9.95516 -9.95179 -9.94003 -9.93089 -9.93013 -9.92933 -9.92918 -9.92912 -9.92385 -9.92233 -9.91980 -9.91868 -9.91821 -9.91742 -9.91521 -9.90912 -9.88376 -9.88106 -1.01000 -0.96608 -0.93275 -0.91272 -0.85094 -0.83664 -0.79799 -0.78409 -0.72265 -0.71563 -0.70258 -0.69829 -0.68890 -0.68618 -0.66290 -0.64686 -0.61826 -0.59276 -0.58447 -0.57369 -0.56367 -0.55910 -0.54987 -0.51577 -0.51181 -0.50797 -0.50575 -0.48043 -0.46002 -0.44759 -0.43693 -0.43069 -0.42423 -0.42020 -0.41460 -0.41212 -0.40553 -0.40125 -0.39605 -0.39440 -0.39326 -0.39108 -0.38580 -0.37998 -0.37828 -0.37038 -0.36203 -0.35839 -0.35519 -0.34339 -0.34092 -0.33824 -0.33343 -0.32837 -0.32658 -0.32216 -0.32095 -0.31432 -0.31262 -0.31082 -0.30326 -0.28992 -0.28933 -0.26399 -0.26044 -0.25123 -0.24931 -0.23865 -0.23477 -0.22244 -0.21777 -0.20922 -0.16250 -0.09789 -0.08094 -0.07305 -0.05908 -0.01785 -0.01130 0.01616 0.04349 0.06834 0.07898 0.08507 0.08620 0.08957 0.09599 0.09875 0.10231 0.11464 0.11746 0.11762 0.12122 0.12393 0.12517 0.12695 0.12956 0.13203 0.13512 0.13848 0.14571 0.15124 0.15223 0.15410 0.15929 0.16231 0.16392 0.16662 0.17154 0.17836 0.18285 0.18411 0.18589 0.19069 0.19140 0.19494 0.19978 0.20120 0.20500 0.20809 0.21353 0.21595 0.22047 0.22623 0.23415 0.23798 0.24435 0.24905 0.25297 0.25462 0.25618 0.26706 0.27095 0.27221 0.27548 0.28248 0.28617 0.29391 0.29781 0.30309 0.30590 0.30639 0.31235 0.31666 0.31984 0.32634 0.32736 0.33435 0.33486 0.34129 0.34689 0.35116 0.35265 0.35461 0.35644 0.36367 0.37079 0.37264 0.38180 0.38373 0.38792 0.39188 0.39332 0.39909 0.40413 0.40559 0.40888 0.41036 0.41573 0.42299 0.42469 0.43361 0.43756 0.44027 0.44382 0.45492 0.45845 0.46285 0.47518 0.47787 0.48423 0.49018 0.49475 0.49631 0.50600 0.51822 0.52356 0.53420 0.53679 0.55434 0.56683 0.58484 0.59170 0.60879 0.61098 0.61549 0.62205 0.63095 0.64926 0.64990 0.67479 0.68025 0.69308 0.69696 0.71601 0.72041 0.72502 0.73997 0.74866 0.76386 0.78336 0.78801 0.80340 0.83103 0.84098 0.84876 0.85930 0.86132 0.87978 0.88424 0.89729 0.90033 0.90637 0.91206 0.91882 0.92657 0.93527 0.94960 0.96262 0.96880 0.96916 0.97298 0.97781 0.99304 1.00741 1.01170 1.01870 1.03387 1.04411 1.05415 1.05854 1.07344 1.07577 1.09477 1.09620 1.10983 1.11666 1.12352 1.12772 1.13547 1.13951 1.16095 1.17654 1.18476 1.19879 1.20126 1.20812 1.22790 1.24853 1.27490 1.29111 1.29209 1.30683 1.36487 1.38661 1.38864 1.43344 1.47133 1.48230 1.50748 1.52749 1.69925 1.72716 1.76605 22.26493 22.34330 22.43846 22.47378 22.48841 22.49935 22.52399 22.55540 22.56161 22.56727 22.57126 22.59876 22.62042 22.62184 22.64070 22.64671 22.65417 22.66966 22.68558 22.70292 22.76524 22.76938 31.52782 31.53729 31.54972 41.51695 41.55454 41.57108 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 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 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 -0.279379 -0.233673 -0.255016 -0.110310 -0.352106 -0.043811 -0.371636 -0.336199 -0.328074 -0.306152 0.475208 -0.668975 -0.671268 0.164183 0.106033 0.117796 0.048991 0.231662 -0.352343 -0.320226 -0.346541 -0.334243 0.184738 -0.321065 -0.766811 -0.349128 -0.243637 -0.204952 0.237030 0.218422 0.226661 0.193200 0.207736 0.192264 0.240997 0.232737 0.206550 0.225150 0.209609 0.208727 0.227425 0.208865 0.258665 0.255102 0.273964 0.274606 0.271474 0.248573 0.251321 0.268756 0.260957 0.234208 0.233933 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 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 C C -0.279379 -0.233673 -0.255016 -0.110310 -0.352106 -0.043811 0.083815 0.083662 0.071927 0.167582 0.475208 -0.027666 -0.026251 0.164183 0.106033 0.117796 0.048991 0.231662 -0.093677 -0.065124 -0.072576 -0.059637 0.184738 -0.049591 0.001839 -0.088171 -0.009429 0.028980 0.00000 1.65864038e-01 -7.95619681e-02 4.98381564e-01 4.48325760e+02 -2.28516561e+01 2.37278852e+02 8.09081054e-02 -2.48598713e+00 1.87202018e+02 -9.0588 -0.8828 -0.0005 0.0002 0.0013 2.9577 9.6544 14.7419 17.2727 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 6.9485 14.6597 17.2210 27.8773 33.0545 45.8290 57.5120 69.8647 75.8816 87.5778 99.8907 101.6857 138.3263 144.0461 154.1092 174.2040 179.0061 191.9561 207.0546 251.9039 255.9406 269.8696 289.2327 297.7756 315.8738 320.0879 327.1732 348.7561 391.3254 402.3322 410.4295 418.7912 443.4445 445.2321 456.7719 477.4185 496.5278 519.0606 532.6021 538.1875 570.9950 614.6197 622.0285 637.5202 650.8060 680.0201 691.0855 693.1276 746.4017 749.4397 761.2583 784.1993 794.6625 795.5238 795.6901 810.5069 833.5568 847.1314 856.3487 873.0956 897.1711 900.8333 918.0815 979.7202 981.8110 989.4135 989.7102 994.8984 1003.1453 1005.8688 1014.3871 1026.0036 1046.5865 1047.0193 1059.8713 1070.1004 1076.7110 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