Gaussian 09 GINC-KIMIK2033 CBGUSER 000198129 EM64L-G09RevD.01 6-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 352.26099999999974 0 1 AuxInfo=1/0/N:28,27,25,19,20,21,16,17,14,15,12,13,22,18,8,10,9,23,7,11,24,26,6,3,5,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,21.3,22.3,26.2,27.1/rA:52OO1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s3s4;s9;s9;s10;s10;s12;s13;s11;s16s17;s14;s15;s18;s5s22;s4s6s23;s20s21;s1s2s5;s1;s27;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s5;s6;s6;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27155.inp" -scrdir="/scratch/" chk=000198129.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 000198129 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 27 27 27 28 28 28 26 27 26 7 11 32 11 24 23 26 45 24 46 47 8 9 29 10 30 31 12 13 14 15 18 16 33 17 34 20 35 21 36 19 37 19 38 22 39 40 25 41 25 42 23 43 24 44 28 48 49 50 51 52 1.3831 1.4652 1.2171 1.4916 1.3979 1.0186 1.3712 1.3776 1.4382 1.3995 1.0249 1.3909 1.0132 1.0192 1.5464 1.5216 1.1303 1.5055 1.1093 1.1112 1.4018 1.4025 1.4035 1.4031 1.4259 1.3979 1.0877 1.3974 1.0918 1.3966 1.0898 1.3979 1.0877 1.3984 1.0885 1.3985 1.0889 1.3855 1.0827 1.0882 1.399 1.0888 1.3979 1.0885 1.4045 1.0923 1.435 1.0875 1.5132 1.1042 1.1059 1.096 1.1023 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 7 7 11 11 23 23 26 24 24 46 3 3 3 8 8 9 7 7 7 10 10 30 7 7 12 8 8 14 3 3 4 9 9 16 9 9 17 10 10 20 10 10 21 12 12 19 13 13 19 11 11 22 16 16 17 14 14 25 15 15 25 18 18 23 5 5 22 4 4 6 20 20 21 1 1 2 1 1 1 28 28 48 27 27 27 50 50 51 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 11 32 32 24 26 45 45 46 47 47 8 9 29 9 29 29 10 30 31 30 31 31 12 13 13 14 15 15 4 18 18 16 33 33 17 34 34 20 35 35 21 36 36 19 37 37 19 38 38 22 39 39 17 40 40 25 41 41 25 42 42 23 43 43 22 24 24 6 23 23 21 44 44 2 5 5 28 48 49 48 49 49 50 51 52 51 52 52 117.0657 121.5376 115.1849 116.7683 118.7262 120.4724 114.9066 116.9116 116.9799 117.8827 114.2025 109.3246 109.0953 108.3932 112.1682 108.2025 109.5819 112.0211 111.201 108.7686 109.3315 110.2326 105.0577 121.7172 118.6713 119.591 120.4844 119.9649 119.5479 118.3121 119.3929 122.245 120.102 120.4001 119.4978 120.1641 119.7809 120.0491 120.1094 119.8556 120.0284 120.0996 120.2341 119.666 120.1811 119.8673 119.9516 120.1224 119.8509 120.0263 118.3745 120.8279 120.7962 119.834 120.0864 120.0794 120.2521 119.7987 119.9489 120.2375 119.7894 119.9729 120.9277 119.4401 119.6306 119.6942 122.0229 118.1836 115.067 121.4147 123.4715 119.7529 120.0972 120.1496 123.7206 107.9729 127.9132 110.0573 108.4362 100.2656 112.756 113.4608 111.0606 111.5696 110.9597 111.7247 107.4597 107.877 107.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 26 26 26 11 11 11 32 32 32 7 7 32 32 24 24 11 11 26 26 45 45 23 23 45 45 46 46 47 47 3 3 3 9 9 9 29 29 29 3 3 8 8 29 29 7 7 30 30 31 31 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 3 3 4 4 9 9 33 33 9 9 34 34 10 10 35 35 10 10 36 36 12 12 37 37 13 13 38 38 11 11 39 39 14 14 41 41 15 15 42 42 18 18 43 43 5 5 22 22 1 1 1 48 48 48 49 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 27 27 27 7 7 7 7 7 7 11 11 11 11 11 11 24 24 23 23 23 23 26 26 26 26 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 2 5 28 48 49 8 9 29 8 9 29 4 18 4 18 3 18 6 23 22 24 22 24 1 2 1 2 4 23 4 23 10 30 31 10 30 31 10 30 31 12 13 12 13 12 13 14 15 14 15 14 15 16 33 16 33 17 34 17 34 20 35 20 35 21 36 21 36 22 39 22 39 19 37 19 37 19 38 19 38 25 41 25 41 25 42 25 42 17 40 17 40 16 40 16 40 23 43 23 43 21 44 21 44 20 44 20 44 5 24 5 24 4 6 4 6 50 51 52 50 51 52 50 51 52 -2.366 170.9352 75.266 -48.4978 -164.9425 148.0983 -88.9086 30.3585 -61.1472 61.846 -178.887 -10.9816 171.5314 -161.3002 21.2128 -173.132 4.2792 174.5201 -3.073 -119.6064 64.0824 28.8465 -147.4648 153.502 -33.562 5.6543 178.5902 11.4287 -171.0338 153.5954 -28.867 -87.5616 35.1146 150.3357 151.292 -86.0317 29.1894 30.2978 152.9741 -91.8048 -78.5577 99.7893 42.7205 -138.9325 162.9163 -18.7367 66.4936 -114.112 -57.2375 122.1569 -172.2438 7.1506 179.1429 -0.9763 0.8108 -179.3084 -179.1845 -0.0665 -0.8016 178.3164 179.299 -1.637 -0.0979 178.966 -179.175 1.0169 0.2251 -179.583 174.9385 -4.6393 -2.4456 177.9766 -0.2882 179.7691 179.8299 -0.1127 0.2688 -179.9639 -178.8468 0.9205 -0.1344 179.6516 -179.1967 0.5893 -0.1208 -179.9981 179.6883 -0.189 -0.2487 179.9365 179.6939 -0.1209 0.2583 -179.9268 -179.5086 0.3063 -0.6627 179.803 178.9152 -0.6191 0.2393 -179.9672 -179.5463 0.2471 -0.1116 -179.9049 179.7655 -0.0279 -174.6884 1.7637 4.8451 -178.7029 176.4775 -0.9087 0.1128 -177.2734 172.7163 -67.4875 51.8632 -66.07 53.7262 173.0769 61.2922 -178.9116 -59.561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 312 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 18513 LenP2D= 55525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.59D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00214 0.00376 0.00560 0.00688 0.00768 0.00923 0.01039 0.01140 0.01336 0.01422 0.01597 0.01693 0.01727 0.01781 0.01875 0.01903 0.01946 0.02019 0.02057 0.02066 0.02078 0.02093 0.02100 0.02101 0.02109 0.02110 0.02111 0.02115 0.02116 0.02119 0.02133 0.02137 0.02150 0.02170 0.02228 0.02434 0.02794 0.03525 0.04075 0.04651 0.05113 0.05283 0.05407 0.05676 0.05733 0.05832 0.06032 0.06763 0.07615 0.10033 0.11666 0.12805 0.13823 0.15386 0.15497 0.15885 0.15948 0.15969 0.15991 0.15997 0.15999 0.16001 0.16003 0.16005 0.16013 0.16020 0.16037 0.16064 0.16070 0.16082 0.16132 0.16198 0.18533 0.21130 0.21700 0.21901 0.22001 0.22034 0.22046 0.22193 0.22315 0.22620 0.23330 0.23430 0.23972 0.24617 0.24712 0.25021 0.25109 0.25801 0.27254 0.27737 0.29328 0.29916 0.30752 0.31221 0.31267 0.32375 0.32864 0.33049 0.33225 0.33500 0.33924 0.34015 0.34129 0.34511 0.34567 0.34644 0.34931 0.34952 0.34970 0.34989 0.35008 0.35049 0.35101 0.35148 0.35683 0.36268 0.38135 0.38893 0.39456 0.40312 0.40899 0.41450 0.41727 0.42768 0.43515 0.43732 0.43911 0.44197 0.44777 0.45072 0.45325 0.45483 0.45698 0.45809 0.45977 0.46145 0.46151 0.46699 0.47245 0.47697 0.49153 0.50694 0.50968 0.53063 0.66002 0.87737 0.94409 RFO could not converge Lambda in 999 iterations. 1 2 0.00076193 0.00000038 0.00000035 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.65923 2.81680 2.39384 2.78817 2.62488 1.92764 2.57837 2.58796 2.71595 2.59886 1.93394 2.61381 1.92681 1.94569 2.92782 2.91453 2.08869 2.88427 2.09568 2.09759 2.67802 2.68622 2.68192 2.68138 2.69882 2.67485 2.06894 2.66430 2.07166 2.66992 2.07454 2.66991 2.07042 2.66775 2.07146 2.67602 2.07116 2.65209 2.06716 2.07085 2.67150 2.07147 2.67205 2.07128 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0.97636 -1.10896 0.97307 3.08777 1.05152 3.13355 -1.03493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000058 0.004362 0.000762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.877622e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 27 27 27 28 28 28 26 27 26 7 11 32 11 24 23 26 45 24 46 47 8 9 29 10 30 31 12 13 14 15 18 16 33 17 34 20 35 21 36 19 37 19 38 22 39 40 25 41 25 42 23 43 24 44 28 48 49 50 51 52 1.4072 1.4906 1.2668 1.4754 1.389 1.0201 1.3644 1.3695 1.4372 1.3753 1.0234 1.3832 1.0196 1.0296 1.5493 1.5423 1.1053 1.5263 1.109 1.11 1.4171 1.4215 1.4192 1.4189 1.4282 1.4155 1.0948 1.4099 1.0963 1.4129 1.0978 1.4129 1.0956 1.4117 1.0962 1.4161 1.096 1.4034 1.0939 1.0958 1.4137 1.0962 1.414 1.0961 1.4159 1.097 1.4375 1.0959 1.5312 1.1042 1.102 1.1061 1.1029 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 7 7 11 11 23 23 26 24 24 46 3 3 3 8 8 9 7 7 7 10 10 30 7 7 12 8 8 14 3 3 4 9 9 16 9 9 17 10 10 20 10 10 21 12 12 19 13 13 19 11 11 22 16 16 17 14 14 25 15 15 25 18 18 23 5 5 22 4 4 6 20 20 21 1 1 2 1 1 1 28 28 48 27 27 27 50 50 51 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 11 32 32 24 26 45 45 46 47 47 8 9 29 9 29 29 10 30 31 30 31 31 12 13 13 14 15 15 4 18 18 16 33 33 17 34 34 20 35 35 21 36 36 19 37 37 19 38 38 22 39 39 17 40 40 25 41 41 25 42 42 23 43 43 22 24 24 6 23 23 21 44 44 2 5 5 28 48 49 48 49 49 50 51 52 51 52 52 115.6348 124.417 117.7671 117.7495 120.4572 129.3751 116.3782 114.0848 115.45 118.4642 119.6169 111.1778 110.7459 104.3579 113.5699 109.2445 107.2457 115.689 109.7084 107.2885 108.7777 108.918 106.0221 123.7178 117.8991 118.3825 119.2367 122.493 118.2119 117.599 120.6386 121.7615 120.771 120.4705 118.7583 120.9795 118.8933 120.1272 121.2452 119.2714 119.4831 120.7315 120.1579 119.0948 120.3174 119.7025 119.98 120.1635 119.8288 120.0077 117.6235 121.1582 121.2153 119.3854 120.3136 120.3009 119.997 119.8758 120.1271 120.51 119.5094 119.9795 121.5738 119.487 118.9369 117.5464 124.948 117.2749 116.065 121.2607 122.6649 119.3007 120.3452 120.3529 123.7475 108.5913 127.647 111.0629 108.5364 103.4806 111.1874 112.1425 110.1231 109.7389 110.6182 110.9587 108.1833 108.2201 109.0447 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 26 26 26 11 11 11 32 32 32 7 7 32 32 24 24 11 11 26 26 45 45 23 23 45 45 46 46 47 47 3 3 3 9 9 9 29 29 29 3 3 8 8 29 29 7 7 30 30 31 31 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 3 3 4 4 9 9 33 33 9 9 34 34 10 10 35 35 10 10 36 36 12 12 37 37 13 13 38 38 11 11 39 39 14 14 41 41 15 15 42 42 18 18 43 43 5 5 22 22 1 1 1 48 48 48 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 26 26 27 27 27 7 7 7 7 7 7 11 11 11 11 11 11 24 24 23 23 23 23 26 26 26 26 24 24 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 25 25 25 25 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 2 5 28 48 49 8 9 29 8 9 29 4 18 4 18 3 18 6 23 22 24 22 24 1 2 1 2 4 23 4 23 10 30 31 10 30 31 10 30 31 12 13 12 13 12 13 14 15 14 15 14 15 16 33 16 33 17 34 17 34 20 35 20 35 21 36 21 36 22 39 22 39 19 37 19 37 19 38 19 38 25 41 25 41 25 42 25 42 17 40 17 40 16 40 16 40 23 43 23 43 21 44 21 44 20 44 20 44 5 24 5 24 4 6 4 6 50 51 52 50 51 52 50 51 2.7485 -178.5289 84.3525 -38.1693 -155.1392 125.2208 -107.5278 7.5726 -57.8143 69.4371 -175.4625 0.3789 180.0271 -176.5865 3.0617 -178.1344 2.2217 178.2862 -0.6301 -143.9526 41.733 31.1001 -143.2143 176.5044 -4.837 1.359 -179.9824 2.3671 -178.7333 154.0792 -27.0212 -56.3816 67.105 -178.152 177.9229 -58.5905 56.1525 58.2595 -178.2538 -63.5108 -119.3895 60.3152 6.5354 -173.7599 127.3296 -52.9657 147.363 -35.4687 23.3897 -159.442 -91.7417 85.4266 179.4398 -0.7053 -0.2636 179.5913 -179.6524 0.4525 0.0684 -179.8267 176.6536 -3.1368 -0.6361 179.5735 -176.6653 4.7923 0.5307 -178.0117 178.5687 -0.8156 -1.798 178.8177 0.2236 -179.9055 -179.6338 0.2372 0.1685 -179.7116 -179.9377 0.1822 0.2309 -179.8802 -179.9791 -0.0903 -0.0232 -179.6393 178.5345 -1.0816 0.0169 179.8897 -179.8537 0.0191 -0.2107 179.9164 179.6692 -0.2036 -0.1976 -179.6358 179.1863 -0.2518 0.2898 179.9047 -179.5987 0.0162 -0.393 179.9921 179.2213 -0.3935 -173.0958 1.6622 6.3454 -178.8966 173.0488 -5.7948 -1.2796 179.8768 175.4954 -65.2147 55.9467 -63.5307 55.7592 176.9206 60.2553 179.5452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.26099999999974 AuxInfo=1/0/N:28,27,25,19,20,21,16,17,14,15,12,13,22,18,8,10,9,23,7,11,24,26,6,3,5,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,21.3,22.3,26.2,27.1/rA:52OO1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s3s4;s9;s9;s10;s10;s12;s13;s11;s16s17;s14;s15;s18;s5s22;s4s6s23;s20s21;s1s2s5;s1;s27;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s5;s6;s6;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2319391 0.0875331 0.0705380 -13.97655 -10.04804 -9.96905 -9.96496 -9.95676 -9.93412 -9.93347 -9.91038 -9.90349 -9.90098 -9.89948 -9.89825 -9.89727 -9.89652 -9.89523 -9.89308 -9.89211 -9.89192 -9.89159 -9.89146 -9.89113 -9.88692 -9.88678 -1.02984 -0.94735 -0.88633 -0.86309 -0.84040 -0.79445 -0.77592 -0.77459 -0.72430 -0.71756 -0.69845 -0.68390 -0.67392 -0.66793 -0.65775 -0.63278 -0.60230 -0.58464 -0.56782 -0.56148 -0.54381 -0.53883 -0.53306 -0.52173 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0.34537 0.34663 0.35284 0.35648 0.36095 0.36369 0.36661 0.37336 0.37445 0.37750 0.38225 0.38577 0.38714 0.39002 0.39543 0.40305 0.40753 0.40859 0.41231 0.41772 0.42052 0.42318 0.42623 0.43292 0.43726 0.43863 0.44163 0.44934 0.45207 0.45299 0.46820 0.47341 0.47998 0.48284 0.48762 0.49625 0.50546 0.51455 0.52043 0.52288 0.52984 0.54340 0.55326 0.56198 0.57239 0.58634 0.59066 0.60009 0.61368 0.61992 0.62461 0.63474 0.63888 0.64225 0.65049 0.65267 0.65965 0.67011 0.67568 0.68028 0.69760 0.70665 0.72310 0.72817 0.73490 0.74437 0.75729 0.76341 0.77342 0.78195 0.79995 0.81256 0.82537 0.83076 0.84994 0.85971 0.87193 0.87568 0.89340 0.90411 0.90943 0.91838 0.91941 0.92466 0.93516 0.94306 0.94431 0.96349 0.96942 0.97881 0.99389 0.99545 1.00599 1.02041 1.02382 1.03622 1.04763 1.06176 1.07523 1.07915 1.09375 1.10606 1.11017 1.11398 1.13294 1.14027 1.15081 1.15754 1.16716 1.18003 1.19172 1.19457 1.20254 1.21401 1.26151 1.28096 1.28561 1.33659 1.35343 1.38165 1.40303 1.42014 1.45597 1.47390 1.50955 1.53690 1.57180 1.64422 1.66674 1.71658 22.30036 22.33302 22.38862 22.40531 22.48689 22.52299 22.54339 22.56282 22.56783 22.57214 22.59188 22.62224 22.64137 22.65617 22.66348 22.68964 22.69951 22.70990 22.72227 22.76421 22.80692 22.81150 31.49260 31.51071 31.56706 31.61445 41.52184 41.53538 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 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-0.30915 -0.05909 -0.07285 0.04020 -0.02957 -0.05606 -0.04619 0.03017 -0.06769 0.09307 0.00645 0.02313 -0.02229 0.07322 -0.20277 0.06437 0.00518 0.00276 0.00153 0.01572 -0.12836 -0.01987 0.00168 0.00172 -0.00095 -0.00001 -0.00472 -0.13857 -0.00210 -0.00182 0.00185 0.00002 -0.00009 -0.00086 -0.00054 0.00379 0.00003 0.00005 0.00884 -0.00276 -0.00140 -0.00392 -0.00838 -0.01603 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 N 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 1 1.8594 -0.1444 -1.7663 2.5686 -140.5638 -159.1127 -150.8878 7.1438 1.8749 -1.5563 9.6243 -8.9246 -0.6997 7.1438 1.8749 -1.5563 184.4892 -49.3107 -30.6133 -12.7725 -7.6800 22.2293 -21.9830 -10.4072 -9.4933 -31.6246 -12406.5442 -4322.5686 -1375.7078 146.0512 -146.5966 18.8872 -371.0154 -210.2392 -462.5617 -3188.0987 -2419.5908 -1014.9925 -15.8241 -117.1950 25.0473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.26099999999974 AuxInfo=1/0/N:28,27,25,19,20,21,16,17,14,15,12,13,22,18,8,10,9,23,7,11,24,26,6,3,5,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,21.3,22.3,26.2,27.1/rA:52OO1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s3s4;s9;s9;s10;s10;s12;s13;s11;s16s17;s14;s15;s18;s5s22;s4s6s23;s20s21;s1s2s5;s1;s27;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s5;s6;s6;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2210834 0.0886403 0.0681139 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= 308 309 310 311 311 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 119976 LenC2= 18378 LenP2D= 55236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 308 308 309 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1220.11870957964 -1220.18980342322 -0.071093843581 -1220.48055599649 -0.290752573273 -1219.31407977611 1.166476220385 -1220.49452474115 -1.180444965038 -1220.61788368495 -0.123358943805 -1220.61936735569 -0.001483670739 -1220.61972451176 -0.000357156071 -1220.61979968306 -0.000075171294 -1220.61981304616 -0.000013363106 -1220.61992820550 -0.000115159342 -1220.61993887685 -0.000010671342 -1220.61993450496 0.000004371886 -1220.61993960201 -0.000005097047 -1220.61993974329 -0.000000141285 -1220.61993974439 -0.000000001103 -1220.61993974442 -0.000000000027 -1220.61993974451 -0.000000000087 -1220.61993974 18 1.215459286056e+03 -7.712731315195e+03 2.842311934407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. 7.31541640e-01 -5.68007037e-02 -6.94907084e-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 8 8 7 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 0.000979270 0.013571749 -0.011524203 -0.016962051 -0.049433796 0.034826107 0.003509962 -0.000295325 0.016348018 0.001790353 0.003882389 -0.007045897 -0.002043847 -0.014557013 -0.007137191 0.008446576 -0.001277564 -0.004221530 0.002843052 0.003516999 0.002426083 -0.008393050 -0.005737028 -0.002084160 0.002236068 0.010967360 0.008010272 -0.002786946 -0.008134456 -0.007135358 0.000602176 0.000737574 0.002563072 -0.002956447 0.001024658 -0.004447448 0.004365441 0.000902847 0.006893842 0.005174179 0.002530099 -0.004482309 -0.002045186 -0.002367869 0.001732542 -0.004790102 -0.003410917 -0.008335531 0.005842392 -0.005285949 0.006399407 -0.011899696 -0.004141379 0.000188245 0.000993066 -0.010817142 -0.000638559 0.005559308 0.008066510 -0.001933503 -0.007004018 0.000269178 0.008534724 0.009164741 0.002268655 0.000655561 -0.003433393 0.002301925 0.013963387 -0.010155129 -0.000715233 0.001325981 -0.001798521 0.008525723 0.005155935 0.007500577 0.058019083 -0.026608471 0.005602255 0.007891142 0.000104332 -0.001022906 -0.012062215 -0.001107185 -0.000272703 -0.003838534 -0.018116615 0.003163853 -0.001176984 -0.001047490 0.002501505 0.003170407 0.001643372 -0.000486134 0.000830846 -0.003755728 -0.004183354 0.003244740 -0.003641468 0.000445914 0.002463828 0.001091274 0.002067707 -0.001006140 -0.003040102 -0.002742726 -0.005475390 0.000196644 -0.002485834 -0.002677268 -0.003842513 0.002529620 -0.002842957 0.003069577 -0.003252355 0.000652035 -0.007467358 0.000214291 -0.005271684 -0.000523918 0.002397924 0.004320845 -0.001066402 -0.003661084 0.000315884 0.003943491 0.002802803 0.001151510 -0.001353768 -0.001232954 0.004904751 0.002987750 0.004364593 -0.001704883 0.004013147 -0.009753151 0.000101804 -0.000033553 0.005111193 0.001101302 -0.001967343 0.002542683 -0.001537432 0.001147404 0.003310337 -0.005632630 0.004912345 0.005794563 -0.001128470 0.002897796 -0.000526880 0.000636489 0.001856449 0.002032068 0.003157927 -0.004329155 0.058019083 0.008855272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.64023841306 -1220.64016983132 0.000068581746 -1220.64005127704 0.000118554278 -1220.64020352903 -0.000152251990 -1220.64008971398 0.000113815049 -1220.64009999932 -0.000010285345 -1220.64009860776 0.000001391568 -1220.64010023538 -0.000001627625 -1220.64010028124 -0.000000045861 -1220.64010028305 -0.000000001807 -1220.64010028319 -0.000000000145 -1220.64010028324 -0.000000000045 -1220.64010028326 -0.000000000016 -1220.64010028 13 1.214532813295e+03 -7.687213230904e+03 2.830010190678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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41.511660 41.534055 29.116460 29.117647 22.045192 22.044863 22.045446 22.045053 15.959319 15.956894 15.957167 15.959915 15.956641 15.957823 15.955174 15.954931 15.955436 15.955516 15.955912 15.955770 15.954606 15.955822 15.955848 15.955991 15.955730 15.954884 15.954276 15.954578 15.954021 15.956852 2.402642 2.753210 1.842807 2.010975 1.905818 1.847631 1.564578 1.483194 1.718248 1.543011 1.587261 1.595252 1.603460 1.601773 1.753775 1.644954 1.730397 1.492420 1.603166 1.519162 1.456034 1.441563 1.595184 1.518288 1.512203 1.581527 1.388586 1.538765 1.233338 1.337403 1.035892 1.410480 1.486884 1.328514 1.436315 1.352220 1.356435 1.452325 1.312740 2.010800 1.268527 1.325945 1.333006 1.292808 1.314641 1.211100 1.356713 1.377680 1.373058 1.330337 1.362292 1.406781 1.183701 1.128607 1.112586 1.257692 1.701075 1.428592 1.360488 1.417054 1.425785 1.484082 2.326433 2.399706 1.662876 1.258316 1.208216 1.142166 1.186946 1.752914 1.765269 1.674014 1.646452 1.423188 1.416820 1.389203 1.430090 2.033478 2.045726 2.206467 1.554932 1.275929 1.400259 1.233099 1.577985 1.279344 1.475804 1.270116 1.287157 1.517784 1.271456 1.681685 1.267755 1.721162 1.264901 1.145523 1.236452 1.178177 1.249322 1.544803 0.993831 1.328703 1.644959 1.268025 1.256251 1.599607 1.533989 1.658201 1.557696 1.465327 1.524493 1.629552 1.531476 1.065161 1.611579 1.251701 1.255871 1.622975 1.619451 1.200254 1.374240 1.376091 1.223775 1.363090 1.570253 1.298568 1.382604 1.459605 1.405890 1.295435 1.792915 1.343268 1.536813 1.697542 1.396663 1.607471 1.631923 1.560810 1.649139 1.586236 1.518485 1.638978 1.827301 1.677046 1.584901 1.704902 1.966881 1.832096 1.807631 1.779477 1.706587 1.823581 1.883702 1.960120 1.544579 1.767635 1.774371 1.741920 1.963299 1.933334 1.983234 2.107758 1.820699 1.926483 1.731249 2.092995 1.828449 1.868289 2.333189 2.070058 2.349454 2.105323 1.939874 2.073159 2.097425 2.043817 2.503470 1.912623 1.920889 2.129583 2.110720 1.930304 1.914729 2.354630 2.050922 2.054487 2.061863 2.229612 2.831394 2.498405 2.033965 2.370213 2.578775 2.254233 2.507578 2.590513 2.718451 2.775860 2.757320 2.129496 1.996109 2.012650 2.469781 2.257695 2.649128 2.583805 2.586686 2.433265 2.501721 2.399712 2.432923 2.528733 2.614373 2.731151 2.678153 2.856229 2.527794 2.879669 2.545363 2.868363 2.786373 2.903304 2.899773 2.890536 2.739337 2.908798 3.054584 2.827082 2.825174 2.860864 2.846047 2.957821 2.883013 2.912997 2.846687 2.915120 2.881133 2.870035 2.763980 2.934565 2.817980 2.542641 2.793276 2.621613 2.673016 2.764463 2.729208 2.740582 2.599343 2.692143 2.803978 2.600234 2.898553 2.663619 2.855965 2.793819 3.014930 2.685059 2.897612 2.819443 2.920074 2.917971 2.882893 3.363465 3.342010 3.088491 3.319238 2.973408 3.897928 4.199667 5.123531 5.200427 57.409401 57.406428 57.396441 57.407114 57.406674 57.409656 57.412714 57.409947 57.407044 57.405770 57.401928 57.380709 57.404521 57.397697 57.394005 57.393745 57.396896 57.395159 57.388051 57.387477 57.381053 57.380744 80.072799 80.070358 80.071086 80.070991 105.847319 105.845385 1.214532813295D+03 PT30702.800S Mon Nov 6 02:10:55 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 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 N 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 1.13232 0.85938 0.94587 0.87583 0.98085 1.23338 1.23272 0.15425 0.43570 0.43709 1.13241 0.85929 0.96670 0.84115 1.28581 1.08108 1.05918 0.42503 0.28229 0.32785 1.15918 0.83103 0.81989 0.77211 0.97078 1.16991 0.95758 0.13596 0.45917 0.12030 1.15962 0.83043 0.87003 0.75573 0.99876 0.94659 1.01692 0.11225 0.32322 0.09666 1.15915 0.83114 0.82113 0.76684 0.96539 1.01993 1.12767 0.15064 0.24906 0.37188 1.15914 0.83119 0.82600 0.76629 1.01441 1.16773 0.95372 0.18899 0.50708 0.19821 1.17435 0.81396 0.72557 0.66955 0.83726 0.86389 0.89269 0.01947 0.02716 0.21760 1.17423 0.81406 0.71853 0.71934 0.88013 0.89790 0.91059 0.15185 0.15478 0.20771 1.17438 0.81385 0.75703 0.37860 0.82296 0.90460 0.86888 0.07361 -0.16805 -0.13729 1.17438 0.81388 0.75683 0.38129 0.84598 0.90182 0.84736 -0.02183 -0.16282 -0.04112 1.17440 0.81420 0.77569 0.26823 0.85773 0.80008 0.89408 -0.04073 0.17226 0.03244 1.17433 0.81400 0.74950 0.53801 0.83178 0.92951 0.87874 0.22562 0.06017 0.19801 1.17437 0.81398 0.75477 0.54387 0.82004 0.92952 0.87815 0.20287 0.07092 0.23015 1.17435 0.81400 0.75327 0.53296 0.85512 0.91009 0.86845 0.20799 0.01381 0.23548 1.17437 0.81400 0.75215 0.54199 0.84687 0.92687 0.85542 0.20292 0.19430 0.15994 1.17438 0.81409 0.75417 0.51805 0.81960 0.92526 0.87826 0.18752 0.02391 0.15721 1.17439 0.81410 0.75548 0.51500 0.81905 0.93004 0.87253 0.20062 0.02920 0.12537 1.17423 0.81420 0.74164 0.49983 0.90238 0.84796 0.91895 0.05280 0.25465 0.17132 1.17438 0.81414 0.75506 0.52187 0.81626 0.94107 0.86494 0.15313 0.14802 0.05949 1.17439 0.81410 0.75521 0.51452 0.84328 0.92943 0.84901 0.14211 0.13206 0.09048 1.17439 0.81411 0.75581 0.50524 0.84908 0.91146 0.86071 0.18920 -0.02798 0.19519 1.17438 0.81407 0.75497 0.50938 0.92811 0.78218 0.91641 0.10026 0.24695 0.06784 1.17420 0.81420 0.74370 0.33716 0.80955 0.89215 0.91938 -0.06711 0.18967 -0.09958 1.17442 0.81400 0.77453 0.30592 0.87733 0.80585 0.85657 0.16604 0.20010 0.01734 1.17438 0.81415 0.75465 0.52014 0.84210 0.92481 0.85619 0.11092 0.11418 0.13948 1.17447 0.81424 0.80135 0.14407 0.82811 0.83579 0.83036 0.07454 0.12309 0.12110 1.17443 0.81420 0.75356 0.58933 0.77714 0.89689 0.90944 0.10092 0.09634 0.14186 1.17419 0.81439 0.72792 0.66937 0.93784 0.87897 0.91964 0.22681 0.13336 0.20179 0.49888 0.23305 0.51226 0.28359 0.51096 0.26788 0.50141 0.21701 0.52221 0.24122 0.51561 0.22769 0.51687 0.22516 0.52101 0.23950 0.52020 0.25366 0.51967 0.25176 0.51969 0.25205 0.51968 0.24908 0.52013 0.25292 0.52028 0.25363 0.51708 0.24977 0.52021 0.25015 0.49007 0.19283 0.49654 0.20091 0.48621 0.17763 0.51258 0.26340 0.51511 0.26572 0.51107 0.26895 0.50702 0.22630 0.51079 0.26192 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 O O N 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 -0.287392 -0.260792 -0.395926 -0.110229 -0.462837 -0.612754 -0.241482 -0.629125 0.511422 0.504230 0.251621 -0.399673 -0.418618 -0.365524 -0.468829 -0.252445 -0.235768 -0.377959 -0.248366 -0.244566 -0.227203 -0.294539 0.286669 0.007897 -0.250984 0.252896 -0.254111 -0.684287 0.268071 0.204142 0.221152 0.281589 0.236569 0.256700 0.257966 0.239484 0.226140 0.228569 0.228262 0.231237 0.226954 0.226091 0.233144 0.229643 0.317101 0.302556 0.336159 0.224022 0.219167 0.219980 0.266684 0.227288 0.00000 -13.97829 -10.05024 -9.97283 -9.96907 -9.95654 -9.94014 -9.93764 -9.91415 -9.91036 -9.90891 -9.90294 -9.90183 -9.90181 -9.90154 -9.90117 -9.89936 -9.89767 -9.89706 -9.89694 -9.89633 -9.89519 -9.89224 -9.89212 -1.00921 -0.92810 -0.88985 -0.86656 -0.84314 -0.79371 -0.76996 -0.76870 -0.72486 -0.71605 -0.69485 -0.68196 -0.66940 -0.66508 -0.66027 -0.63434 -0.60269 -0.58897 -0.56884 -0.56296 -0.54136 -0.53842 -0.53435 -0.52152 -0.50888 -0.49587 -0.49176 -0.47684 -0.46457 -0.45992 -0.44966 -0.43174 -0.42382 -0.41773 -0.40883 -0.40691 -0.40376 -0.39957 -0.39674 -0.39016 -0.38385 -0.37927 -0.37394 -0.37038 -0.36620 -0.36181 -0.35648 -0.35343 -0.34961 -0.34692 -0.34433 -0.32832 -0.32371 -0.31418 -0.30744 -0.30506 -0.29780 -0.29589 -0.29385 -0.28670 -0.28048 -0.27476 -0.25172 -0.23745 -0.23269 -0.22397 -0.22129 -0.21709 -0.21013 -0.20587 -0.19266 -0.15551 -0.04191 -0.03597 -0.03312 -0.02955 -0.02718 -0.01988 0.00432 0.04762 0.06664 0.07026 0.08639 0.09160 0.09283 0.09624 0.10017 0.10190 0.10355 0.10883 0.11214 0.11594 0.12348 0.13430 0.13616 0.13744 0.14184 0.14297 0.15135 0.15454 0.15599 0.15817 0.16466 0.16609 0.16864 0.17317 0.17676 0.18244 0.19181 0.19386 0.19902 0.20266 0.20507 0.21330 0.21607 0.22146 0.22595 0.23390 0.23862 0.24099 0.24987 0.25338 0.25485 0.25795 0.26186 0.26450 0.27128 0.27601 0.28066 0.28583 0.29077 0.29272 0.29452 0.29939 0.30592 0.30985 0.31328 0.31627 0.32101 0.32528 0.32597 0.33946 0.34146 0.34632 0.35218 0.35643 0.35976 0.36466 0.36551 0.36754 0.37507 0.37651 0.38157 0.38383 0.38832 0.39132 0.39536 0.40234 0.40494 0.40730 0.41040 0.41181 0.41399 0.41842 0.42164 0.42395 0.42600 0.42862 0.43314 0.44004 0.44554 0.45512 0.45974 0.46655 0.46993 0.47369 0.48097 0.48711 0.49221 0.50049 0.51112 0.51377 0.51887 0.53077 0.54220 0.55282 0.56156 0.57187 0.58401 0.58978 0.59669 0.61465 0.61941 0.62075 0.62691 0.63467 0.63905 0.64499 0.64681 0.66158 0.67384 0.68787 0.70435 0.71084 0.72270 0.72393 0.74149 0.74942 0.75519 0.76458 0.78246 0.79435 0.79588 0.80758 0.83447 0.84739 0.84969 0.86056 0.88094 0.88454 0.90359 0.91426 0.91556 0.92170 0.92294 0.92691 0.94245 0.94701 0.95864 0.96844 0.97262 0.98942 0.99328 1.00684 1.01714 1.03252 1.04199 1.04955 1.05378 1.05999 1.06539 1.07795 1.08778 1.09471 1.10286 1.11785 1.12011 1.13446 1.15135 1.16428 1.18163 1.19284 1.20295 1.20845 1.21919 1.24208 1.27653 1.28110 1.32130 1.34066 1.36128 1.38085 1.40403 1.43892 1.45182 1.48910 1.52423 1.53008 1.59996 1.62204 1.66125 1.70987 22.29993 22.33869 22.38271 22.39644 22.48824 22.51052 22.54762 22.55340 22.56451 22.56673 22.58672 22.61414 22.63506 22.64236 22.65685 22.68515 22.69787 22.71084 22.72678 22.75336 22.78994 22.79189 31.48828 31.51676 31.58069 31.61503 41.51166 41.53405 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 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0.03636 0.02588 0.16801 1.17424 0.81409 0.71773 0.71003 0.88709 0.87630 0.91836 0.17016 0.11090 0.22329 1.17442 0.81389 0.75343 0.42719 0.91405 0.88938 0.76987 -0.24048 -0.12780 0.17037 1.17441 0.81392 0.75426 0.41324 0.85563 0.89265 0.82542 -0.10278 -0.14636 -0.00948 1.17439 0.81419 0.77671 0.24804 0.85698 0.81098 0.88706 -0.04137 0.15889 0.01008 1.17437 0.81401 0.74882 0.57046 0.92366 0.91859 0.77617 0.18509 0.06553 0.24168 1.17438 0.81400 0.75217 0.56571 0.93332 0.91343 0.76728 0.19935 0.02810 0.23297 1.17439 0.81404 0.75027 0.55911 0.85755 0.91313 0.84254 0.21844 0.06827 0.25066 1.17437 0.81396 0.75136 0.57171 0.86485 0.92546 0.82691 0.17582 0.10299 0.18263 1.17441 0.81411 0.75338 0.53091 0.92616 0.90832 0.77027 0.11032 0.01848 0.24008 1.17441 0.81412 0.75417 0.52988 0.92094 0.91839 0.76522 0.08127 0.06102 0.22576 1.17425 0.81421 0.73924 0.51833 0.89152 0.85291 0.91127 0.05924 0.23770 0.17330 1.17442 0.81416 0.75519 0.53290 0.90437 0.92755 0.77081 -0.01734 0.14790 0.23172 1.17442 0.81414 0.75466 0.52230 0.85561 0.91799 0.82982 0.15111 0.07531 0.13746 1.17441 0.81411 0.75425 0.53252 0.85779 0.91143 0.83465 0.17171 0.00352 0.20289 1.17440 0.81410 0.75432 0.52884 0.91773 0.79446 0.89936 0.10684 0.24796 0.06173 1.17421 0.81426 0.74554 0.30893 0.80311 0.89721 0.91575 -0.03687 0.16826 -0.08874 1.17441 0.81404 0.77604 0.26635 0.87459 0.81997 0.85274 0.19334 0.19811 0.01592 1.17442 0.81417 0.75431 0.53441 0.84692 0.92827 0.82856 0.09170 0.14013 0.13751 1.17451 0.81434 0.79801 0.15104 0.81387 0.82430 0.82959 0.08898 0.10142 0.13716 1.17445 0.81420 0.75147 0.60064 0.77239 0.93722 0.86128 0.06679 0.14538 0.12570 1.17423 0.81440 0.72821 0.67251 0.90346 0.90546 0.90891 0.18218 0.18395 0.18960 0.50814 0.23175 0.51374 0.28755 0.50894 0.25889 0.49803 0.22455 0.51985 0.23727 0.51434 0.22053 0.51734 0.25608 0.51473 0.23247 0.51658 0.26126 0.51625 0.25830 0.51418 0.26275 0.51612 0.25640 0.51667 0.26095 0.51644 0.25687 0.51529 0.25284 0.51626 0.25784 0.48949 0.18275 0.49256 0.20247 0.47143 0.16822 0.51048 0.25518 0.51623 0.26172 0.50709 0.27739 0.50784 0.23948 0.50878 0.26670 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 O O N 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 -0.308471 -0.318434 -0.397675 -0.144295 -0.462272 -0.642392 -0.200223 -0.602188 0.455677 0.529093 0.304053 -0.418386 -0.380707 -0.448384 -0.390059 -0.246431 -0.245192 -0.371977 -0.241689 -0.232826 -0.257294 -0.299749 0.298358 0.014491 -0.250392 0.266777 -0.249516 -0.662929 0.260110 0.198710 0.232172 0.277423 0.242888 0.265136 0.226585 0.252803 0.222156 0.225450 0.223074 0.227479 0.222388 0.226693 0.231877 0.225899 0.327760 0.304974 0.360351 0.234342 0.222043 0.215526 0.252672 0.224519 0.00000 4.24620488e-01 4.37315329e-01 -5.96635831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0793 1.1115 -1.5165 2.1680 -136.8863 -158.0422 -157.5791 8.5749 9.2473 -0.2600 13.9496 -7.2063 -6.7432 8.5749 9.2473 -0.2600 125.3981 -16.2750 -5.1535 -25.0644 32.9451 -6.9436 12.3577 12.4574 -14.6285 1.7974 -11673.0925 -5051.5250 -1537.6554 -279.4902 -435.8424 -648.4884 -481.3821 -1055.1200 -736.6694 -3069.9630 -2416.2199 -1217.8679 -164.1615 -309.2345 -161.0303 0 -1220.6401003 3.987E-9 7.688E-5 10.3711694,-5.3577449,-5.0134245,6.3752638,6.87513,-0.193336 C01 [X(C22H24N4O2)] 0.4246205 0.4373153 -0.5966358 @ -0.000009291 -0.000050724 -0.000085479 0.000000768 -0.000045043 0.000041300 0.000069629 0.000299517 0.000106491 0.000099324 0.000056464 0.000106224 -0.000029155 0.000024318 0.000017518 -0.000016310 -0.000103247 -0.000064939 0.000047615 -0.000070635 0.000192254 -0.000065691 -0.000005305 -0.000007336 -0.000064783 0.000003400 0.000054399 -0.000201016 0.000214500 -0.000156780 -0.000122461 -0.000149625 -0.000244059 0.000018215 0.000030819 -0.000084213 0.000024606 -0.000070418 0.000039242 -0.000078684 -0.000220841 0.000258949 0.000373997 0.000109627 -0.000057166 0.000028963 -0.000060805 -0.000031389 0.000020115 -0.000000868 -0.000013698 0.000014964 0.000024090 0.000011031 -0.000035183 0.000031519 0.000007916 0.000029518 0.000086974 0.000032653 -0.000019319 -0.000045146 0.000010172 -0.000010489 0.000005641 0.000026140 -0.000029560 -0.000064335 -0.000016176 0.000033998 0.000033623 0.000010976 -0.000015501 -0.000039201 -0.000095472 0.000081134 0.000096712 -0.000006463 -0.000031891 0.000013257 0.000013039 -0.000013538 0.000034215 0.000028462 -0.000059045 -0.000019158 -0.000003669 0.000193927 0.000075414 -0.000017166 -0.000179953 -0.000006095 -0.000166479 0.000039157 -0.000075202 0.000019871 0.000003406 -0.000007999 0.000068386 0.000018424 0.000021880 0.000023636 -0.000053989 -0.000036149 -0.000046309 -0.000003519 -0.000090309 -0.000021484 -0.000012373 -0.000021423 0.000004985 0.000000394 0.000001095 0.000009899 0.000004633 -0.000030504 0.000000517 -0.000016315 -0.000009055 0.000003609 0.000002657 0.000025600 -0.000007527 -0.000006887 0.000006449 0.000006406 0.000002322 0.000000414 -0.000009998 -0.000015277 0.000015725 0.000008169 0.000004192 -0.000008729 -0.000010725 -0.000019798 0.000021085 0.000035285 -0.000007545 0.000028495 0.000014666 0.000007790 0.000001153 0.000013302 -0.000006962 -0.000002714 0.000005492 0.000008185 -0.000008380 -0.000002586 -0.000005099 -0.000024136 -0.000008935 0.000001701 0.000004060 -0.000012941 352.26099999999974 AuxInfo=1/0/N:28,27,25,19,20,21,16,17,14,15,12,13,22,18,8,10,9,23,7,11,24,26,6,3,5,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,21.3,22.3,26.2,27.1/rA:52OO1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s3s4;s9;s9;s10;s10;s12;s13;s11;s16s17;s14;s15;s18;s5s22;s4s6s23;s20s21;s1s2s5;s1;s27;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s5;s6;s6;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000198129 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H24N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.26099999999974 0 1 AuxInfo=1/0/N:28,27,25,19,20,21,16,17,14,15,12,13,22,18,8,10,9,23,7,11,24,26,6,3,5,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,21.3,22.3,26.2,27.1/rA:52OO1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s3s4;s9;s9;s10;s10;s12;s13;s11;s16s17;s14;s15;s18;s5s22;s4s6s23;s20s21;s1s2s5;s1;s27;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s5;s6;s6;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6587.inp" -scrdir="/scratch/" chk=000198129-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 000198129 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000392 0.000099 0.096844 0.024085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.634840e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2422.0301193261 328 768 328 100 100 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 52 52 52 1.00e+00 60 F C22H24N4O2 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 0 352.26099999999974 AuxInfo=1/0/N:28,27,25,19,20,21,16,17,14,15,12,13,22,18,8,10,9,23,7,11,24,26,6,3,5,4,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,20.3,21.3,22.3,26.2,27.1/rA:52OO1NN2NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s7;s8;s3s4;s9;s9;s10;s10;s12;s13;s11;s16s17;s14;s15;s18;s5s22;s4s6s23;s20s21;s1s2s5;s1;s27;s7;s8;s8;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s5;s6;s6;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2210834 0.0886403 0.0681139 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= 23436 NPrTT= 119976 LenC2= 18378 LenP2D= 55236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.44D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 308 308 308 308 308 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1220.16006863211 -1220.18433801665 -0.024269384540 -1220.46426071327 -0.279922696618 -1219.46223007728 1.002030635994 -1220.54528842756 -1.083058350288 -1220.63686241029 -0.091573982725 -1220.63948674261 -0.002624332316 -1220.63967497851 -0.000188235905 -1220.63978000166 -0.000105023154 -1220.63978676483 -0.000006763162 -1220.64005461803 -0.000267853201 -1220.64006606563 -0.000011447598 -1220.64006130035 0.000004765274 -1220.64006674570 -0.000005445344 -1220.64006693776 -0.000000192060 -1220.64006694059 -0.000000002836 -1220.64006694081 -0.000000000218 -1220.64006694093 -0.000000000118 -1220.64006694094 -0.000000000010 -1220.64006694 19 1.214532858091e+03 -7.687213533589e+03 2.830010489231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523244 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= 640000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 7.90D+02 1.60D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.02D+02 2.87D+00. 156 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.84D-01 4.70D-02. 156 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.29D-04 9.37D-04. 110 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 4.10D-08 1.82D-05. 12 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 4.41D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.05D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 749 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.881 -19.034 276.564 28.535 13.822 192.586 672.112 -35.251 465.301 95.909 46.810 400.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9231.200S Mon Nov 6 02:49:38 2017 -18.80079 -18.75230 -14.04521 -14.00931 -13.98781 -13.97827 -10.05024 -9.97282 -9.96905 -9.95654 -9.94013 -9.93764 -9.91412 -9.91037 -9.90891 -9.90294 -9.90184 -9.90180 -9.90155 -9.90119 -9.89936 -9.89767 -9.89706 -9.89694 -9.89635 -9.89517 -9.89225 -9.89212 -1.00921 -0.92810 -0.88984 -0.86655 -0.84313 -0.79370 -0.76997 -0.76871 -0.72485 -0.71605 -0.69485 -0.68196 -0.66940 -0.66508 -0.66027 -0.63434 -0.60268 -0.58897 -0.56884 -0.56295 -0.54136 -0.53842 -0.53435 -0.52152 -0.50887 -0.49586 -0.49175 -0.47684 -0.46457 -0.45992 -0.44966 -0.43174 -0.42382 -0.41773 -0.40883 -0.40691 -0.40376 -0.39957 -0.39674 -0.39016 -0.38385 -0.37927 -0.37394 -0.37038 -0.36620 -0.36181 -0.35647 -0.35342 -0.34961 -0.34692 -0.34433 -0.32832 -0.32371 -0.31419 -0.30744 -0.30506 -0.29781 -0.29589 -0.29385 -0.28670 -0.28048 -0.27475 -0.25172 -0.23747 -0.23268 -0.22396 -0.22128 -0.21710 -0.21014 -0.20586 -0.19266 -0.15551 -0.04190 -0.03597 -0.03312 -0.02955 -0.02719 -0.01988 0.00433 0.04762 0.06665 0.07027 0.08640 0.09158 0.09283 0.09625 0.10017 0.10191 0.10357 0.10885 0.11214 0.11595 0.12347 0.13430 0.13615 0.13742 0.14184 0.14297 0.15135 0.15454 0.15598 0.15817 0.16467 0.16609 0.16864 0.17315 0.17676 0.18246 0.19182 0.19386 0.19902 0.20265 0.20508 0.21327 0.21607 0.22144 0.22592 0.23390 0.23860 0.24099 0.24987 0.25340 0.25485 0.25796 0.26189 0.26453 0.27126 0.27600 0.28067 0.28579 0.29076 0.29272 0.29452 0.29942 0.30591 0.30986 0.31327 0.31627 0.32102 0.32530 0.32598 0.33942 0.34146 0.34634 0.35218 0.35642 0.35977 0.36468 0.36551 0.36759 0.37506 0.37651 0.38157 0.38381 0.38834 0.39132 0.39536 0.40228 0.40494 0.40731 0.41042 0.41182 0.41396 0.41844 0.42166 0.42393 0.42598 0.42863 0.43315 0.44002 0.44553 0.45515 0.45982 0.46653 0.46993 0.47369 0.48096 0.48710 0.49222 0.50051 0.51111 0.51376 0.51888 0.53075 0.54223 0.55283 0.56160 0.57189 0.58401 0.58977 0.59671 0.61464 0.61941 0.62079 0.62693 0.63467 0.63904 0.64499 0.64680 0.66157 0.67387 0.68792 0.70431 0.71090 0.72271 0.72395 0.74146 0.74944 0.75519 0.76460 0.78247 0.79437 0.79589 0.80762 0.83446 0.84740 0.84968 0.86056 0.88094 0.88455 0.90362 0.91426 0.91556 0.92170 0.92294 0.92693 0.94245 0.94695 0.95865 0.96845 0.97262 0.98941 0.99326 1.00683 1.01714 1.03250 1.04198 1.04952 1.05377 1.05993 1.06538 1.07794 1.08776 1.09472 1.10286 1.11787 1.12013 1.13447 1.15134 1.16428 1.18164 1.19286 1.20295 1.20845 1.21921 1.24211 1.27655 1.28108 1.32129 1.34065 1.36129 1.38084 1.40409 1.43891 1.45180 1.48911 1.52425 1.53007 1.59993 1.62197 1.66125 1.70990 22.29993 22.33869 22.38271 22.39644 22.48824 22.51054 22.54762 22.55339 22.56450 22.56673 22.58674 22.61415 22.63506 22.64236 22.65685 22.68515 22.69787 22.71084 22.72678 22.75338 22.78994 22.79189 31.48828 31.51678 31.58070 31.61505 41.51166 41.53404 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 O O N 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 -0.308490 -0.318437 -0.397742 -0.144627 -0.462151 -0.642529 -0.200279 -0.601884 0.455564 0.529073 0.304224 -0.418297 -0.380681 -0.448396 -0.390390 -0.246385 -0.245186 -0.372040 -0.241696 -0.232865 -0.257204 -0.299657 0.298279 0.014946 -0.250404 0.266730 -0.249450 -0.663002 0.260117 0.198676 0.232120 0.277420 0.242873 0.265068 0.226558 0.252995 0.222155 0.225444 0.222998 0.227500 0.222402 0.226696 0.231843 0.225910 0.327746 0.304982 0.360360 0.234322 0.222020 0.215531 0.252705 0.224535 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 N 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 -0.308490 -0.318437 -0.120322 -0.144627 -0.134405 0.022813 0.059838 -0.171088 0.455564 0.529073 0.304224 -0.175424 -0.115613 -0.221838 -0.137395 -0.024230 -0.019742 -0.149042 -0.014196 -0.010462 -0.030508 -0.067814 0.298279 0.014946 -0.024494 0.266730 0.206892 0.029769 0.00000 -3.69993374e-01 2.13558404e-01 7.38288554e-01 3.90881067e+02 -1.90342750e+01 2.76563578e+02 2.85347335e+01 1.38222231e+01 1.92585602e+02 -6.3566 -0.0006 -0.0005 0.0005 1.3474 3.4519 6.7051 16.9026 23.3167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9671 16.7921 23.2906 26.1407 38.9433 46.0069 48.0078 54.6376 67.2839 79.0076 99.7211 130.6939 139.7006 160.4253 186.6067 203.1990 214.3727 229.0433 245.1252 268.5727 292.3427 311.6139 316.7206 318.9077 350.4501 376.3270 401.3069 403.1785 422.1525 443.3183 449.1313 468.3461 479.1452 515.0382 535.1607 559.5209 560.7789 566.4689 610.5809 615.9772 618.4713 622.3249 637.3062 656.2938 660.7651 677.0417 703.1277 705.6627 722.8033 727.4681 740.0229 752.6802 759.6920 770.5775 789.2144 799.3595 802.7185 852.0013 855.6574 857.5115 862.3100 887.8607 921.1177 922.3707 928.2356 949.3172 960.1077 975.5422 979.7100 990.2011 990.2923 994.7693 996.3577 1023.0029 1029.8707 1036.8764 1040.3938 1077.7595 1086.9513 1095.0640 1101.3892 1117.4176 1156.0066 1167.0406 1171.3977 1172.4426 1177.4518 1186.8037 1193.7683 1198.7977 1212.0774 1218.5413 1250.3834 1271.4526 1276.9382 1280.5752 1281.4887 1316.1684 1325.4222 1332.4873 1356.7124 1362.1748 1380.4540 1383.2186 1384.4968 1388.8939 1436.9021 1438.3348 1440.4905 1453.8647 1458.6768 1462.6761 1466.2956 1484.3705 1484.5656 1489.1139 1497.8422 1513.3648 1570.8999 1591.3814 1592.7713 1607.2077 1613.2391 1617.1781 1622.6694 1664.1376 2958.4083 2991.5360 3005.0965 3028.3679 3029.1288 3086.6953 3091.4421 3108.8734 3117.5999 3120.6780 3122.6191 3123.8397 3128.1107 3134.3709 3141.2576 3145.1565 3151.0966 3155.8981 3160.9913 3163.7060 3362.0019 3523.2575 3565.0742 3614.4113 4.4502 4.7073 3.8079 4.0110 4.6887 4.5174 3.7582 4.3567 6.0733 4.3709 4.5326 5.5221 4.3334 3.1925 4.2320 4.2155 5.6763 1.4468 3.7801 4.5438 4.6707 3.2183 2.6401 4.5833 3.9461 3.7284 2.8077 2.8126 3.0430 1.7131 3.1545 2.4032 3.3918 3.1862 3.9624 1.3796 4.6936 3.7830 3.9784 5.6755 1.6954 3.9425 5.2210 3.4147 4.5572 3.0733 2.0355 1.8131 1.7649 3.3195 1.6363 3.9498 2.1605 1.8076 3.6696 3.3661 1.2647 1.3000 1.3004 2.6713 3.1870 1.9791 1.3640 1.7940 1.5319 3.3439 2.6751 1.4242 1.3816 4.5673 4.3992 1.5044 1.3305 2.7073 2.2361 4.2852 2.2987 1.8085 1.8875 2.1552 1.9737 2.4626 1.6882 1.4052 1.0709 1.0521 3.0649 1.5452 1.1743 1.4504 1.8213 1.7249 1.6716 1.8044 1.7568 1.7443 1.1126 1.5320 1.5700 1.2815 1.2471 1.4745 5.4628 5.2602 5.8941 1.2367 2.2039 3.4852 2.1432 1.2111 1.3074 1.0501 1.3527 1.0794 2.1301 2.2723 3.9167 1.9620 2.9879 5.9718 5.8259 6.8725 5.7426 5.9380 2.4508 2.4521 1.0595 1.0361 1.0959 1.0597 1.0861 1.0974 1.1033 1.0871 1.1057 1.0844 1.0860 1.0889 1.0878 1.0915 1.0930 1.0957 1.0949 1.0968 1.1015 1.1009 1.0590 1.0755 1.0768 1.0914 0.0001 0.0008 0.0012 0.0016 0.0042 0.0056 0.0051 0.0077 0.0162 0.0161 0.0266 0.0556 0.0498 0.0484 0.0868 0.1026 0.1537 0.0447 0.1338 0.1931 0.2352 0.1841 0.1560 0.2746 0.2855 0.3111 0.2664 0.2694 0.3195 0.1984 0.3749 0.3106 0.4588 0.4980 0.6686 0.2545 0.8696 0.7152 0.8739 1.2688 0.3821 0.8996 1.2494 0.8666 1.1723 0.8300 0.5929 0.5319 0.5433 1.0350 0.5280 1.3184 0.7346 0.6324 1.3467 1.2672 0.4802 0.5560 0.5609 1.1573 1.3963 0.9192 0.6819 0.8993 0.7777 1.7755 1.4529 0.7986 0.7813 2.6385 2.5418 0.8771 0.7782 1.6693 1.3974 2.7144 1.4660 1.2377 1.3139 1.5227 1.4107 1.8116 1.3292 1.1276 0.8658 0.8521 2.5035 1.2823 0.9860 1.2281 1.5765 1.5090 1.5398 1.7186 1.6878 1.6853 1.0766 1.5636 1.6250 1.3406 1.3525 1.6119 6.1336 5.9297 6.6566 1.4056 2.6810 4.2482 2.6202 1.5083 1.6390 1.3237 1.7136 1.4013 2.7660 2.9688 5.1773 2.6475 4.3442 8.9106 8.7081 10.4595 8.8056 9.1497 3.8021 4.0010 5.4633 5.4630 5.8309 5.7258 5.8717 6.1604 6.2126 6.1906 6.3320 6.2221 6.2389 6.2606 6.2716 6.3182 6.3542 6.3861 6.4055 6.4362 6.4845 6.4919 7.0523 7.8659 8.0637 8.4003 0.4638 0.2567 0.0775 1.4738 1.5200 0.4478 0.3186 0.1072 2.0016 0.4223 1.7491 1.6656 1.5069 1.1611 0.8793 4.4207 8.0662 3.7548 3.5182 2.9530 5.9097 5.9217 2.7886 8.8189 13.6772 11.8616 1.1980 0.0419 11.4786 66.7563 20.1839 31.4867 16.7375 22.9735 11.5807 14.6846 22.3325 22.8469 38.4555 0.7250 65.9903 2.5766 17.5744 7.3550 23.7538 10.8347 35.7051 48.9035 182.9637 29.3275 53.2476 37.7996 36.5414 93.1423 9.6790 4.1718 7.3016 0.8507 0.2911 9.0340 6.7362 1.1723 2.0848 1.6441 7.7938 11.1364 53.1651 0.5256 0.1695 0.1288 0.0475 0.6949 1.0369 10.8409 15.5961 293.9473 18.5134 12.4439 16.8412 55.8440 41.9287 33.6861 68.3221 6.1062 1.3457 0.0626 302.3521 6.4823 3.3012 4.5795 1.4673 2.1612 33.9482 25.6094 20.9165 131.9006 2.5041 9.3948 93.0100 7.4466 0.4656 1.5706 13.5801 0.7710 1.7637 30.9144 2.6035 31.4857 0.8695 10.3787 26.7402 14.7404 4.2204 6.7805 8.0508 44.2949 883.9993 35.7220 135.2758 1.0847 1.2894 323.2439 10.0120 24.3964 449.1633 71.5448 42.8917 23.1179 12.7912 40.9412 20.8317 40.8023 1.5912 9.9788 37.9109 1.8023 0.2187 16.1321 3.0211 19.8723 19.5573 31.9318 42.8897 10.9262 25.9226 24.4717 254.7794 32.1422 42.5589 61.2885 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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