Gaussian 09 GINC-KIMIK2030 CBGUSER 000226303 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2877999999998 0 1 AuxInfo=1/0/N:19,11,12,15,7,8,10,23,24,20,21,13,16,6,14,9,18,17,22,4,5,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,23.1/rA:57SO1NNNCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;;s7;s8;s4s10;s1;s10;s5s14;s4;;s15;s17;s17;s2s5s18;s18s20;s18s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s4;s5;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28257.inp" -scrdir="/scratch/" chk=000226303.chk nprocshared=4 mem=7500MB #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 000226303 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 24 9 14 22 6 7 8 13 17 49 16 22 50 9 25 26 11 27 28 12 29 30 31 32 13 15 33 34 37 38 39 40 41 42 35 36 16 43 44 19 45 46 47 48 20 21 22 23 24 51 52 53 23 54 24 55 56 57 1.8069 1.8187 1.2438 1.438 1.4712 1.4713 1.443 1.3862 1.0141 1.4453 1.3997 1.0143 1.5226 1.0973 1.0961 1.5194 1.0932 1.0972 1.5193 1.0947 1.0973 1.0896 1.0962 1.5263 1.5308 1.0969 1.0974 1.0962 1.0954 1.0943 1.0959 1.0955 1.0944 1.0966 1.0966 1.5226 1.0939 1.0961 1.5207 1.0963 1.0952 1.0944 1.0961 1.3948 1.3949 1.4543 1.3949 1.395 1.0947 1.0945 1.0947 1.3949 1.0871 1.3948 1.086 1.0868 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 9 6 6 7 13 13 17 16 16 22 3 3 3 9 9 25 3 3 3 11 11 27 3 3 3 12 12 29 1 1 1 6 6 31 13 13 13 15 15 33 7 7 7 37 37 38 8 8 8 40 40 41 4 4 4 10 10 35 1 1 1 16 16 43 10 10 10 19 19 45 5 5 5 14 14 47 4 4 20 22 22 23 15 15 15 51 51 52 17 17 23 17 17 24 2 2 5 18 18 20 18 18 21 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 7 8 8 17 49 49 22 50 50 9 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 6 31 32 31 32 32 15 33 34 33 34 34 37 38 39 38 39 39 40 41 42 41 42 42 10 35 36 35 36 36 16 43 44 43 44 44 19 45 46 45 46 46 14 47 48 47 48 48 20 21 21 23 24 24 51 52 53 52 53 53 23 54 54 24 55 55 5 18 18 20 56 56 21 57 57 98.2521 111.3575 111.3442 109.481 123.7368 118.9984 117.0935 123.5575 116.1777 120.1139 113.0191 110.1984 110.3479 110.3071 105.7834 106.9281 111.1801 110.9802 111.9628 104.5349 110.1499 107.7261 111.1855 110.5946 111.8035 105.6417 109.5959 107.7823 112.2154 107.1531 107.198 113.6228 109.4579 106.8618 112.6768 108.6695 109.6302 109.4211 109.3161 106.9623 109.537 111.8072 112.5145 107.2658 106.4101 109.0336 109.4847 111.8279 112.4849 107.2314 106.4251 109.1129 110.7668 110.4564 110.2301 109.1324 107.9268 108.2527 112.2165 110.9227 107.169 111.1271 109.0407 106.0795 111.4116 109.726 110.8963 109.0383 108.4794 107.1741 113.0195 107.78 106.3014 111.4321 110.3615 107.6705 120.0066 119.9865 120.0069 120.0082 119.9927 119.9991 110.9844 110.2723 111.017 108.0845 108.3214 108.0545 119.9975 120.7682 119.2343 119.9982 122.4203 117.5793 122.4929 120.4988 116.9988 119.9995 121.1444 118.8556 119.9988 122.3912 117.5809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 14 14 14 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 17 17 17 49 49 49 13 13 49 49 22 22 22 50 50 50 16 16 50 50 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 15 15 15 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 1 1 1 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 4 4 21 21 4 4 20 20 23 23 24 24 22 22 24 24 22 22 23 23 17 17 54 54 17 17 55 55 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 9 9 9 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 31 32 16 43 44 9 25 26 9 25 26 11 27 28 11 27 28 12 29 30 12 29 30 10 35 36 10 35 36 20 21 20 21 14 47 48 14 47 48 2 18 2 18 1 31 32 1 31 32 1 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 35 36 4 35 36 4 35 36 19 45 46 19 45 46 19 45 46 5 47 48 5 47 48 5 47 48 51 52 53 51 52 53 51 52 53 23 54 23 54 24 55 24 55 2 5 2 5 20 56 20 56 21 57 21 57 18 56 18 56 18 57 18 57 80.0045 -45.3792 -159.792 79.9994 -44.9586 -160.3293 57.356 -66.568 175.5703 179.8534 55.9294 -61.9323 -176.4337 -60.5309 59.8831 60.0023 175.9052 -63.6809 56.4266 173.4623 -66.4245 179.9984 -62.9659 57.1473 177.4548 -61.5099 58.0763 2.3547 123.3901 -117.0237 179.9947 0.0602 -4.819 175.2465 90.0057 -33.5794 -148.7871 -85.5215 150.8933 35.6856 -0.0092 -178.8904 175.3502 -3.531 178.5498 -59.6923 59.6672 -57.5859 64.172 -176.4685 57.7061 179.464 -61.1765 166.4345 47.6713 -75.4281 46.6235 -72.1396 164.761 -68.8552 172.3817 49.2823 167.157 48.4577 -74.7396 47.1387 -71.5607 165.2421 -68.7307 172.57 49.3727 61.9169 -59.8983 -177.3284 -176.6459 61.5389 -55.8913 -60.0647 178.1201 60.69 177.3071 56.4546 -61.7528 56.2979 -64.5545 177.2381 -60.5341 178.6135 60.4061 178.5458 -59.9063 59.6652 -56.6089 64.939 -175.4895 59.9729 -178.4792 -58.9077 60.4556 -179.8026 -60.0772 -178.2902 -58.5484 61.177 -61.8881 57.8537 177.579 -179.9449 0.102 -0.0104 -179.9635 179.9351 0.4903 0.0006 -179.4442 -25.8873 153.0175 154.0882 -27.007 179.9761 -0.2909 0.0006 179.7336 -179.9858 -1.9939 -0.0104 177.9816 0.0097 -179.7293 179.9636 0.2245 0.0097 -178.0773 179.481 1.394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 342 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 57 57 57 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= 23005 NPrTT= 113177 LenC2= 16264 LenP2D= 48451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.16D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00199 0.00359 0.00379 0.00425 0.00492 0.00512 0.00516 0.00737 0.00868 0.00923 0.00961 0.01046 0.01168 0.01200 0.01314 0.01783 0.01830 0.01894 0.01968 0.02089 0.02148 0.02157 0.02160 0.02161 0.02169 0.02186 0.02235 0.02524 0.03399 0.03587 0.04273 0.04295 0.04414 0.04461 0.04755 0.04794 0.04867 0.04882 0.05168 0.05261 0.05531 0.05554 0.05558 0.05574 0.05592 0.05602 0.05618 0.05621 0.05702 0.05722 0.05779 0.05794 0.07554 0.08349 0.08647 0.09253 0.09323 0.09496 0.09514 0.09775 0.11294 0.11565 0.12205 0.12438 0.12790 0.12908 0.12967 0.13131 0.13363 0.14069 0.14107 0.15524 0.15828 0.15935 0.15965 0.15985 0.15999 0.16000 0.16001 0.16004 0.16007 0.16016 0.16040 0.16076 0.16127 0.16179 0.18648 0.19861 0.21012 0.21771 0.21883 0.21937 0.22000 0.22004 0.22019 0.22163 0.22351 0.22754 0.22954 0.23082 0.23816 0.24012 0.24116 0.24769 0.25127 0.25217 0.25441 0.27940 0.29385 0.30003 0.30124 0.30242 0.30344 0.30584 0.31363 0.33769 0.33964 0.33988 0.34022 0.34038 0.34051 0.34070 0.34087 0.34117 0.34126 0.34137 0.34169 0.34181 0.34203 0.34225 0.34239 0.34265 0.34276 0.34283 0.34301 0.34322 0.34347 0.34399 0.34417 0.34530 0.34911 0.35080 0.35165 0.35176 0.35288 0.35306 0.36461 0.37619 0.38731 0.39085 0.39184 0.40176 0.42224 0.42764 0.45270 0.45385 0.45464 0.45891 0.46443 0.46534 0.47240 0.49574 0.75379 0.85156 RFO step: Lambda=-8.33081421D-08. 1 2 3 0.00233661 0.00000408 0.00000000 0.00000261 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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0.00011 -0.00008 0.00002 -0.00020 -0.00038 -0.00028 0.00002 0.00000 0.00001 0.00012 0.00011 0.00011 0.00001 0.00000 0.00000 -0.00014 -0.00003 0.00013 0.00024 0.00027 0.00015 0.00000 -0.00012 -0.00137 -0.00147 -0.00154 -0.00165 -0.00012 -0.00008 0.00004 0.00009 0.00027 0.00018 0.00009 0.00001 -0.00015 -0.00020 -0.00026 -0.00031 -0.00011 -0.00002 0.00001 0.00010 3.59360 3.57589 2.41673 2.80344 2.81733 2.80560 2.77293 2.62306 1.92672 2.78384 2.62834 1.92691 2.91198 2.11008 2.08737 2.91164 2.08731 2.11607 2.91231 2.08903 2.11747 2.08308 2.08259 2.91421 2.92626 2.09268 2.09740 2.09012 2.08635 2.09053 2.09099 2.08633 2.08891 2.10174 2.09983 2.92104 2.08177 2.08494 2.91713 2.09475 2.09525 2.08498 2.08647 2.70527 2.70072 2.82516 2.68878 2.68356 2.09072 2.08794 2.09050 2.64453 2.07407 2.65838 2.06705 2.06935 2.07402 1.71959 1.97013 1.98935 1.98103 2.17232 2.05235 2.05849 2.10688 2.07868 2.08972 1.92237 1.95290 1.91310 1.91642 1.89937 1.85800 1.96871 1.89735 1.93289 1.89446 1.91468 1.85154 1.97224 1.87521 1.94763 1.89352 1.91433 1.85604 1.96992 1.88266 1.84906 1.93369 1.93351 1.89125 1.99749 1.88405 1.90873 1.89714 1.91557 1.85526 1.92288 1.91909 1.95938 1.89474 1.88243 1.88363 1.92978 1.92030 1.95147 1.89926 1.87806 1.88338 1.94289 1.92286 1.91489 1.90706 1.90854 1.86596 1.94983 1.88651 1.84888 1.91843 1.95576 1.90176 1.96001 1.90162 1.92739 1.91613 1.90556 1.84991 1.95974 1.87860 1.90603 1.90401 1.92799 1.88539 2.09566 2.12540 2.06211 2.05803 2.16701 2.05790 1.93962 1.94338 1.93713 1.88135 1.87840 1.88122 2.10781 2.08249 2.09288 2.10012 2.09754 2.08543 2.10368 2.13332 2.04617 2.11711 2.05652 2.10955 2.12105 2.10499 2.05636 1.41898 -0.72315 -2.74543 1.35642 -0.75639 -2.79256 1.49221 -0.64465 -2.70166 -2.49735 1.64898 -0.40803 -2.63476 -0.53272 1.49491 1.35068 -2.83047 -0.80284 1.28507 -2.91005 -0.88193 -2.70982 -0.62175 1.40637 3.11497 -1.04973 1.00001 -0.03410 2.08439 -2.14905 -3.14061 0.00785 0.00848 -3.12625 1.39261 -0.70317 -2.74587 -1.61384 2.57356 0.53086 -0.02522 3.12223 2.98039 -0.15534 -3.02253 -0.90916 1.19043 -0.86432 1.24905 -2.93455 1.16302 -3.00679 -0.90720 3.11745 1.02978 -1.06744 1.01375 -1.07391 3.11205 -1.00215 -3.08982 1.09615 3.12128 1.02286 -1.06968 1.04378 -1.05464 3.13600 -0.97678 -3.07520 1.11545 1.14682 -0.98086 -3.01770 -3.02171 1.13379 -0.90306 -1.01028 -3.13796 1.10838 3.09473 0.96804 -1.05702 0.98731 -1.13938 3.11874 -1.03502 3.12147 1.09641 -2.92156 -0.84060 1.22935 -0.82739 1.25358 -2.95966 1.28995 -2.91228 -0.84233 1.05027 -3.13526 -1.03946 -3.11451 -1.01686 1.07894 -1.09352 1.00414 3.09993 3.13933 -0.00462 -0.00888 3.13036 -3.13316 0.02316 0.01517 -3.11170 -0.28399 2.85163 2.83327 -0.31429 -3.14131 0.00422 0.02306 -3.11460 -3.13392 -0.03609 -0.01665 3.08117 -0.01048 3.12706 3.13348 -0.01216 -0.00234 -3.10135 3.12462 0.02562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.009958 0.002336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.034094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 23 24 9 14 22 6 7 8 13 17 49 16 22 50 9 25 26 11 27 28 12 29 30 31 32 13 15 33 34 37 38 39 40 41 42 35 36 16 43 44 19 45 46 47 48 20 21 22 23 24 51 52 53 23 54 24 55 56 57 1.9017 1.8925 1.2789 1.4835 1.4908 1.4847 1.4674 1.3881 1.0196 1.4732 1.3908 1.0197 1.5409 1.1166 1.1046 1.5407 1.1046 1.1198 1.5411 1.1055 1.1205 1.1023 1.1021 1.5421 1.5485 1.1074 1.1099 1.1061 1.1041 1.1063 1.1065 1.104 1.1054 1.1122 1.1112 1.5457 1.1016 1.1033 1.5437 1.1085 1.1087 1.1033 1.1041 1.4316 1.4291 1.495 1.4228 1.4201 1.1064 1.1049 1.1063 1.3994 1.0976 1.4068 1.0938 1.0951 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 9 6 6 7 13 13 17 16 16 22 3 3 3 9 9 25 3 3 3 11 11 27 3 3 3 12 12 29 1 1 1 6 6 31 13 13 13 15 15 33 7 7 7 37 37 38 8 8 8 40 40 41 4 4 4 10 10 35 1 1 1 16 16 43 10 10 10 19 19 45 5 5 5 14 14 47 4 4 20 22 22 23 15 15 15 51 51 52 17 17 23 17 17 24 2 2 5 18 18 20 18 18 21 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 7 8 8 17 49 49 22 50 50 9 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 6 31 32 31 32 32 15 33 34 33 34 34 37 38 39 38 39 39 40 41 42 41 42 42 10 35 36 35 36 36 16 43 44 43 44 44 19 45 46 45 46 46 14 47 48 47 48 48 20 21 21 23 24 24 51 52 53 52 53 53 23 54 54 24 55 55 5 18 18 20 56 56 21 57 57 98.5144 112.8769 113.9741 113.5029 124.4585 117.5981 117.9435 120.7162 119.0929 119.7437 110.1488 111.8942 109.6151 109.8074 108.8212 106.4461 112.8033 108.7118 110.7493 108.5331 109.7038 106.0869 113.0002 107.4481 111.5883 108.4911 109.6816 106.341 112.8593 107.8579 105.9546 110.8034 110.7786 108.3605 114.4462 107.949 109.3664 108.6956 109.7518 106.3003 110.1732 109.9609 112.2709 108.5535 107.853 107.9202 110.5722 110.0295 111.8037 108.8195 107.6071 107.9055 111.3192 110.1603 109.7228 109.2613 109.3581 106.9136 111.7032 108.0814 105.9315 109.9319 112.062 108.9658 112.2959 108.9526 110.4294 109.7855 109.1878 105.9941 112.2895 107.639 109.2045 109.0969 110.4595 108.0209 120.0738 121.7748 118.1502 117.9174 124.161 117.9078 111.1328 111.3488 110.9889 107.7931 107.6239 107.7852 120.7687 119.3207 119.9104 120.328 120.1865 119.4801 120.5313 122.2308 117.237 121.3025 117.8288 120.8682 121.5277 120.6134 117.8135 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 14 14 14 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 17 17 17 49 49 49 13 13 49 49 22 22 22 50 50 50 16 16 50 50 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 15 15 15 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 1 1 1 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 4 4 21 21 4 4 20 20 23 23 24 24 22 22 24 24 22 22 23 23 17 17 54 54 17 17 55 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 9 9 9 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 17 17 17 17 16 16 16 16 16 16 22 22 22 22 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 31 32 16 43 44 9 25 26 9 25 26 11 27 28 11 27 28 12 29 30 12 29 30 10 35 36 10 35 36 20 21 20 21 14 47 48 14 47 48 2 18 2 18 1 31 32 1 31 32 1 31 32 37 38 39 37 38 39 37 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-167.3895 -48.1486 70.4447 -47.4118 71.829 -169.5776 73.9199 -166.8393 -48.2459 60.1751 -179.6375 -59.5574 -178.4549 -58.2676 61.8125 -62.6545 57.5328 177.6129 179.8785 -0.263 -0.516 179.3426 -179.5325 1.3185 0.8691 -178.28 -16.1931 163.4711 162.4229 -17.9129 -179.9768 0.246 1.319 -178.4581 -179.5757 -2.0783 -0.9595 176.5378 -0.5918 179.1786 179.5505 -0.6791 -0.128 -177.6928 179.0271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:19,11,12,15,7,8,10,23,24,20,21,13,16,6,14,9,18,17,22,4,5,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,23.1/rA:57SO1NNNCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;;s7;s8;s4s10;s1;s10;s5s14;s4;;s15;s17;s17;s2s5s18;s18s20;s18s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s4;s5;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4523792 0.0542922 0.0506630 -9.98302 -9.94595 -9.93407 -9.92499 -9.90931 -9.90580 -9.90496 -9.90219 -9.90069 -9.89975 -9.89947 -9.89941 -9.89812 -9.89680 -9.89660 -9.89451 -9.88653 -9.86841 -9.86439 -7.66474 -5.68791 -5.68282 -5.67339 -0.94473 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0.12072 0.02718 0.81626 0.65740 -0.53435 0.89747 0.65899 0.45772 0.17908 0.40011 1.58644 -0.50252 0.46583 -0.35233 0.52936 -0.40449 0.49675 -1.23930 0.88691 -1.27785 0.55632 0.02003 -0.03248 0.52793 0.09870 -0.26681 -0.24058 0.30841 0.07700 -0.07976 -0.13772 0.53621 0.45728 -0.09093 -0.47320 -0.03687 -0.16186 0.31265 0.30162 -0.82675 -0.10359 -0.06410 -1.56975 -0.37005 -0.10754 0.15606 -0.37123 0.29635 0.44321 -2.04443 1.92265 -0.66443 0.69234 -0.61063 -0.52483 -1.02329 -1.25068 -0.05437 -0.08167 -0.56504 0.30440 0.61425 -0.28754 0.25237 -0.09771 -0.38889 -0.46993 0.28373 0.72767 -0.04918 -0.47746 0.13565 0.14550 -0.15999 -0.13041 0.51832 -0.87973 -0.29237 -0.41207 0.18951 0.60120 0.19324 -1.18453 -0.80987 1.52953 -0.48750 0.64279 -0.51269 -0.14917 -0.14555 -0.08819 0.09370 0.47251 -0.28569 -0.77867 0.68847 -0.81618 1.34961 -0.02952 -0.08380 0.25531 -0.65146 -0.35581 -0.82805 -0.09142 -0.86681 0.36628 1.57238 -1.60800 -0.25666 -0.07034 -0.31121 -1.60270 -1.30353 -0.23122 0.20549 -2.27019 1.37499 -0.76349 -0.03112 0.66075 -0.00753 -0.01116 0.00339 -0.03135 -0.06179 -0.00409 -0.00840 -0.06603 -0.11982 -0.01874 -0.00138 -0.11802 0.02358 -0.01128 0.01187 0.00058 -0.00213 0.00025 -0.00074 -0.00097 -0.00702 -0.02428 -0.08194 -0.00971 -0.05072 0.00093 0.04624 -0.00645 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -6.9632 0.2552 -1.7739 7.1901 -135.4005 -148.2702 -158.9488 -7.7686 2.2597 5.4029 12.1393 -0.7304 -11.4090 -7.7686 2.2597 5.4029 -448.3903 -49.8934 18.6328 -87.8839 -75.2676 -15.3180 -33.1151 -15.0161 2.8122 4.9742 -24126.8078 -2609.0505 -843.9384 -477.9509 51.6839 -368.5480 45.5539 79.2254 23.8808 -4616.4255 -4325.6877 -581.7955 140.0583 28.3674 -77.4026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:19,11,12,15,7,8,10,23,24,20,21,13,16,6,14,9,18,17,22,4,5,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,23.1/rA:57SO1NNNCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;;s7;s8;s4s10;s1;s10;s5s14;s4;;s15;s17;s17;s2s5s18;s18s20;s18s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s4;s5;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119932 0.0582108 0.0521768 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 284 287 287 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23005 NPrTT= 113177 LenC2= 16565 LenP2D= 48988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 286 286 286 286 286 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1379.35661873053 -1379.39918258622 -0.042563855688 -1379.73488240956 -0.335699823344 -1376.43678352338 3.298098886177 -1379.52850145934 -3.091717935956 -1379.91190355182 -0.383402092481 -1379.92801145234 -0.016107900522 -1379.93024649678 -0.002235044437 -1379.93156523982 -0.001318743041 -1379.93159183604 -0.000026596217 -1379.93175654716 -0.000164711124 -1379.93175996543 -0.000003418270 -1379.93175965879 0.000000306646 -1379.93176272580 -0.000003067017 -1379.93176325647 -0.000000530664 -1379.93176326224 -0.000000005775 -1379.93176326241 -0.000000000171 -1379.93176326242 -0.000000000002 -1379.93176326248 -0.000000000066 -1379.93176326 19 1.375457002218e+03 -7.422407691959e+03 2.571055563509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 983040000 MDV= 982837331 LenX= 982837331 LenY= 982738294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73952910e+00 1.00386895e-01 -6.97914213e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011747580 0.031537126 -0.012421019 0.035831039 -0.026562064 0.011794902 0.006795473 -0.015510565 0.013928231 0.007953409 -0.007545619 -0.001504486 -0.011395754 -0.007944676 -0.000948063 0.000938054 0.018418882 -0.004418915 0.011286770 -0.003379615 0.013975329 0.018938028 0.005687653 -0.001458365 0.010072053 -0.011518499 0.012898555 0.002206334 -0.002145340 0.004523704 -0.004121941 -0.011511527 0.005887353 0.003268346 -0.002652690 -0.012668496 -0.006368247 0.000201556 -0.005943228 -0.017928727 -0.000765650 -0.009231775 -0.003694655 0.002193180 -0.001923961 -0.001408595 0.002248342 0.010778371 -0.031675951 -0.001989512 -0.005178257 0.003566990 0.014614368 -0.000388044 -0.003511897 -0.004015595 0.001910610 0.017291781 -0.013910596 -0.001480490 0.006626736 0.023271347 0.007572128 0.000156216 0.023491035 -0.007983221 -0.008128078 -0.015650657 -0.003944398 -0.015292508 0.003748495 -0.001864240 -0.014841259 -0.000058617 -0.009440496 0.003388204 -0.000082939 -0.004058448 -0.002098964 0.008825488 -0.000050729 -0.012892500 -0.002389043 -0.005466804 -0.001457987 -0.003483998 0.007509568 -0.013142710 -0.005474104 -0.005701825 -0.004159571 -0.004306154 0.004107451 0.004410127 0.001026401 0.002388098 -0.004370812 0.004415869 0.000049246 -0.000092276 -0.001505503 -0.007717920 0.000127084 0.004789909 0.008132506 0.003432765 0.009478530 -0.003467527 -0.003869491 -0.001946862 0.005455149 0.005550333 0.002734134 -0.000384733 0.001971858 -0.005838746 -0.002861794 0.002631494 -0.005238124 -0.004282954 0.002968591 0.003339881 0.004066264 -0.001247198 0.005149865 -0.003819872 0.001302421 -0.006552413 0.000417807 -0.000410009 0.004437565 -0.004834992 0.002452136 0.002307518 0.007049594 0.006311054 -0.004976692 0.001186300 0.004244241 -0.004006179 0.003642425 0.005991810 0.006704753 0.002087867 -0.003186798 -0.003618011 -0.000822014 -0.005470324 -0.000302202 -0.003460643 -0.001446965 -0.002507475 -0.006955546 -0.004221531 -0.005564126 0.003016892 -0.005593034 0.004594105 -0.000161593 -0.003457683 -0.005487398 -0.001987138 -0.006356805 0.001137321 -0.000115662 0.006583236 -0.000776752 0.001680566 0.003798109 0.004864622 0.002888732 0.035831039 0.008611315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1379.96286016978 -1379.96290843274 -0.000048262959 -1379.96290837851 0.000000054226 -1379.96290853292 -0.000000154403 -1379.96290857402 -0.000000041101 -1379.96290858266 -0.000000008641 -1379.96290858303 -0.000000000368 -1379.96290858314 -0.000000000116 -1379.96290858315 -0.000000000010 -1379.96290858 9 1.373714744875e+03 -7.414042561590e+03 2.568163649258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 983040000 MDV= 982837331 LenX= 982837331 LenY= 982738294 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 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 -88.057586 -18.721199 -14.022590 -14.020129 -13.966771 -9.991713 -9.956278 -9.944536 -9.930818 -9.915154 -9.913510 -9.912496 -9.908535 -9.907216 -9.905671 -9.904844 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74100 1.22741 0.97702 1.00840 1.06674 0.85054 1.79168 1.79784 1.80798 0.21194 0.21137 0.20950 0.61470 0.68826 0.82144 0.37004 0.56936 0.81536 1.13244 0.85926 0.96697 0.85124 1.21972 1.14449 1.03951 0.35891 0.32645 0.37191 1.15938 0.83084 0.83495 0.74006 1.13117 0.92415 0.97466 0.28514 0.04927 0.11272 1.15902 0.83124 0.81132 0.72753 0.95919 0.98896 1.19603 0.11002 0.17028 0.45952 1.15913 0.83118 0.82183 0.70066 0.97493 0.98380 1.16346 0.16118 0.13720 0.45430 1.17426 0.81416 0.73414 0.58657 0.92942 0.84279 0.89581 0.16817 0.01025 0.12715 1.17427 0.81421 0.73429 0.59882 0.87814 0.90454 0.87686 0.13054 0.09522 0.11209 1.17428 0.81421 0.73427 0.59249 0.92238 0.87202 0.86144 0.14880 0.12939 0.07075 1.17422 0.81413 0.71199 0.82052 0.94717 0.84195 0.90532 0.26791 0.12526 0.18215 1.17425 0.81418 0.72330 0.62583 0.88056 0.89602 0.90336 0.10978 0.14289 0.16694 1.17420 0.81431 0.72559 0.68026 0.92016 0.89764 0.91113 0.22616 0.17558 0.21987 1.17420 0.81431 0.72531 0.68364 0.90530 0.91985 0.90466 0.19888 0.22670 0.19387 1.17425 0.81426 0.73203 0.61839 0.84206 0.86973 0.95270 0.06167 0.11107 0.19420 1.17427 0.81415 0.71896 0.76769 0.82503 0.95163 0.90642 0.10259 0.26969 0.16670 1.17425 0.81429 0.72686 0.57918 0.88260 0.89223 0.90208 0.09161 0.12757 0.16310 1.17428 0.81425 0.73487 0.58675 0.78603 0.95140 0.92010 0.05853 0.18797 0.12399 1.17437 0.81404 0.77392 0.23833 0.85499 0.94956 0.79501 -0.07853 -0.18747 0.15763 1.17421 0.81389 0.75269 0.40724 0.90984 0.92456 0.83445 -0.08606 -0.24776 0.19093 1.17421 0.81434 0.72632 0.67234 0.88200 0.92131 0.92110 0.14146 0.21727 0.21621 1.17427 0.81410 0.74413 0.53444 0.92300 0.91687 0.82097 0.09911 0.15390 0.26526 1.17425 0.81407 0.74419 0.52205 0.93547 0.91188 0.81988 0.06835 0.13863 0.26244 1.17446 0.81392 0.79117 0.21082 0.92527 0.83952 0.75833 0.09987 0.08216 0.17022 1.17437 0.81398 0.75463 0.54730 0.93745 0.93091 0.75493 0.10770 0.14990 0.20899 1.17434 0.81393 0.74883 0.56522 0.93217 0.92657 0.77341 0.08240 0.14891 0.24440 0.52177 0.29135 0.52014 0.23435 0.52420 0.26264 0.51866 0.27930 0.52268 0.24812 0.52049 0.29859 0.51872 0.20543 0.51089 0.21728 0.51673 0.27310 0.51719 0.27473 0.51927 0.26589 0.52106 0.25510 0.51443 0.26586 0.51201 0.25711 0.51832 0.26086 0.51483 0.26894 0.51181 0.25489 0.51777 0.25538 0.51235 0.20226 0.51402 0.23663 0.51822 0.27149 0.52157 0.28257 0.51473 0.23344 0.51785 0.25408 0.50230 0.20602 0.50187 0.19510 0.51531 0.27373 0.51537 0.26094 0.51517 0.27328 0.51958 0.25370 0.52159 0.22796 0.51532 0.21620 0.52289 0.25369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.219415 -0.270911 -0.042331 -0.413111 -0.387656 -0.282737 -0.318970 -0.320012 -0.790623 -0.437107 -0.744906 -0.746728 -0.370346 -0.697115 -0.353778 -0.338176 0.508159 0.325994 -0.686566 -0.446050 -0.391220 0.134252 -0.380161 -0.410178 0.186878 0.245508 0.213164 0.202035 0.229205 0.180920 0.275849 0.271826 0.210166 0.208086 0.214841 0.223838 0.219707 0.230874 0.220815 0.216228 0.233297 0.226847 0.285389 0.249346 0.210287 0.195859 0.251829 0.228073 0.291683 0.303036 0.210958 0.223688 0.211550 0.226722 0.250452 0.268476 0.223428 0.00000 -9.99171 -9.95628 -9.94454 -9.93082 -9.91515 -9.91351 -9.91250 -9.90853 -9.90722 -9.90567 -9.90484 -9.90448 -9.90361 -9.90284 -9.90173 -9.89461 -9.89109 -9.86913 -9.86081 -7.65822 -5.68154 -5.67690 -5.66726 -0.93317 -0.86711 -0.83482 -0.81488 -0.77334 -0.73336 -0.71935 -0.69085 -0.67954 -0.67439 -0.66636 -0.65379 -0.63316 -0.60383 -0.59133 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74104 1.22735 0.97780 1.00840 1.06860 0.87143 1.79105 1.79504 1.80894 0.21253 0.21206 0.20970 0.59920 0.64784 0.82864 0.42906 0.55862 0.88140 1.13248 0.85923 0.96539 0.87261 1.16865 1.16739 1.04877 0.33369 0.35376 0.40444 1.15938 0.83094 0.82637 0.75388 0.95281 0.89387 1.16520 0.10114 0.05212 0.36607 1.15905 0.83124 0.81134 0.73736 0.94779 0.98380 1.19680 0.09935 0.17946 0.46978 1.15916 0.83115 0.82261 0.71265 0.96856 0.96925 1.17054 0.16463 0.11113 0.47891 1.17437 0.81422 0.73497 0.60691 0.94811 0.79622 0.87791 0.19713 0.00938 0.14098 1.17434 0.81422 0.73134 0.64071 0.81359 0.91406 0.89869 0.09798 0.14247 0.13757 1.17436 0.81427 0.73446 0.61121 0.84524 0.87947 0.89547 0.04722 0.15581 0.16989 1.17440 0.81411 0.72144 0.78641 0.94821 0.77723 0.89504 0.27519 0.11154 0.17974 1.17429 0.81421 0.72191 0.64075 0.87729 0.88416 0.89718 0.12172 0.12692 0.16698 1.17427 0.81434 0.72787 0.67076 0.91515 0.89799 0.88810 0.21755 0.18769 0.17652 1.17427 0.81434 0.72746 0.67610 0.86696 0.91251 0.92269 0.13138 0.21487 0.23240 1.17431 0.81427 0.73055 0.63690 0.81187 0.87751 0.94495 0.05473 0.12400 0.18666 1.17437 0.81419 0.71838 0.77799 0.78373 0.95613 0.89172 0.11535 0.26015 0.16657 1.17431 0.81432 0.72536 0.59821 0.87708 0.88102 0.89227 0.10833 0.11598 0.15731 1.17435 0.81426 0.73535 0.60197 0.76612 0.95115 0.90988 0.05544 0.19740 0.12394 1.17443 0.81411 0.77105 0.29167 0.85246 0.92727 0.78413 -0.08687 -0.16124 0.15857 1.17429 0.81395 0.74642 0.46835 0.88754 0.90894 0.82985 -0.09997 -0.21055 0.20032 1.17426 0.81438 0.72488 0.68588 0.87439 0.91066 0.91632 0.14872 0.20970 0.22021 1.17431 0.81413 0.74315 0.55109 0.91093 0.90796 0.81679 0.08467 0.16179 0.26728 1.17430 0.81412 0.74368 0.53477 0.92864 0.89296 0.81864 0.08557 0.12077 0.26896 1.17452 0.81398 0.78841 0.24505 0.91421 0.83801 0.73887 0.06984 0.06986 0.18407 1.17441 0.81400 0.75512 0.55908 0.94200 0.91674 0.74475 0.09802 0.13339 0.21475 1.17439 0.81397 0.74866 0.57366 0.92100 0.91515 0.77073 0.04703 0.15303 0.24021 0.51333 0.27693 0.51659 0.26987 0.51343 0.20984 0.51329 0.30641 0.51795 0.27617 0.51294 0.30239 0.51072 0.21964 0.50985 0.22692 0.51225 0.28068 0.51168 0.28286 0.51284 0.27695 0.51422 0.26261 0.50941 0.28215 0.50953 0.26642 0.51290 0.28999 0.50973 0.28811 0.50917 0.26420 0.51249 0.27857 0.50896 0.20371 0.51107 0.24485 0.51313 0.28191 0.51561 0.29294 0.51008 0.23651 0.51396 0.25724 0.49888 0.20521 0.49802 0.20093 0.51051 0.27915 0.51074 0.26683 0.51044 0.27922 0.51516 0.26718 0.51788 0.24075 0.51045 0.22186 0.51825 0.27559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.131305 -0.306405 -0.101780 -0.415980 -0.388601 -0.300198 -0.364973 -0.327405 -0.683304 -0.425419 -0.670242 -0.672986 -0.355752 -0.658572 -0.344192 -0.329859 0.474418 0.280862 -0.679408 -0.432098 -0.382409 0.163169 -0.352262 -0.357836 0.209739 0.213537 0.276733 0.180294 0.205873 0.184664 0.269636 0.263228 0.207065 0.205458 0.210211 0.223172 0.208443 0.224048 0.197113 0.202152 0.226632 0.208937 0.287323 0.244078 0.204959 0.191452 0.253416 0.228806 0.295908 0.301053 0.210336 0.222432 0.210342 0.217659 0.241371 0.267695 0.206165 0.00000 -3.22942417e+00 3.15419048e-02 -4.64397679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2084 0.0802 -1.1804 8.2932 -134.9836 -146.1255 -160.1607 -6.5461 -1.0257 4.9570 12.1063 0.9644 -13.0708 -6.5461 -1.0257 4.9570 -476.0532 -59.0636 34.1933 -105.8898 -104.4563 -3.0502 -46.2382 -24.7530 10.1023 5.3574 -22276.1581 -3212.1621 -551.9185 -813.1294 302.0535 -686.9079 25.3232 381.6019 10.2677 -4597.0287 -4076.7955 -653.0544 123.2111 125.4132 -177.0505 0 -1379.9629086 4.034E-9 1.734E-5 9.0007637,0.7170408,-9.7178046,-4.866868,-0.7625544,3.6854353 C01 [X(C19H33N3O1S1)] -3.2294242 0.0315419 -0.4643977 @ -0.000003792 -0.000001919 0.000018799 -0.000011762 0.000010690 -0.000002689 0.000001334 -0.000025635 -0.000023090 0.000038795 0.000054157 -0.000145478 0.000022404 0.000000617 0.000006458 0.000005214 -0.000019055 -0.000000567 0.000023490 0.000012137 -0.000014147 -0.000036372 0.000027550 0.000036630 -0.000001444 0.000000290 -0.000000980 0.000014350 0.000001314 0.000010689 -0.000005026 0.000002317 -0.000006376 -0.000001097 0.000010655 -0.000002870 -0.000021132 -0.000018310 0.000041993 0.000025471 0.000004907 -0.000013126 -0.000020903 0.000015516 -0.000020141 -0.000004989 0.000019738 0.000038401 -0.000018930 -0.000024662 0.000037650 0.000004030 0.000008381 0.000016933 0.000008329 0.000002556 -0.000004189 0.000016421 0.000003717 0.000003513 0.000019041 0.000016038 0.000004111 -0.000007295 -0.000006880 -0.000001103 -0.000017518 -0.000012569 -0.000007940 -0.000004757 -0.000014053 -0.000008863 0.000001694 0.000004902 0.000011350 -0.000008964 0.000004409 0.000001338 -0.000007083 -0.000007432 0.000008774 0.000002200 0.000007222 -0.000001337 0.000006664 -0.000000277 -0.000010711 0.000002851 0.000002746 -0.000007576 0.000000748 -0.000006741 -0.000003019 -0.000001167 0.000009565 0.000000562 0.000002166 -0.000001287 -0.000005844 -0.000001262 0.000005799 -0.000005248 0.000001231 0.000001453 0.000006450 0.000003049 -0.000007682 0.000010912 0.000004000 -0.000000943 -0.000012280 -0.000001667 -0.000008230 -0.000013965 -0.000002968 -0.000008382 -0.000005516 -0.000004533 0.000003402 0.000000163 -0.000003950 -0.000000426 -0.000006504 0.000001851 -0.000003129 -0.000006102 -0.000001388 -0.000000532 0.000007511 -0.000000844 -0.000003368 0.000016374 -0.000001091 -0.000006779 -0.000002249 -0.000000893 -0.000006275 -0.000003625 0.000002628 -0.000013389 -0.000007712 -0.000002609 -0.000017018 0.000010349 -0.000010151 -0.000012343 0.000055489 0.000003439 -0.000010162 0.000004927 -0.000000100 0.000005686 -0.000003633 0.000001044 0.000001045 -0.000010434 0.000003725 -0.000002778 -0.000004100 -0.000006067 0.000005852 -0.000004106 -0.000001714 -0.000006726 0.000004928 0.000004645 0.000008678 0.000001897 -0.000009348 -0.000004357 0.000009319 318.2877999999998 AuxInfo=1/0/N:19,11,12,15,7,8,10,23,24,20,21,13,16,6,14,9,18,17,22,4,5,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,23.1/rA:57SO1NNNCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;;s7;s8;s4s10;s1;s10;s5s14;s4;;s15;s17;s17;s2s5s18;s18s20;s18s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s4;s5;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000226303 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H33N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2877999999998 0 1 AuxInfo=1/0/N:19,11,12,15,7,8,10,23,24,20,21,13,16,6,14,9,18,17,22,4,5,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,23.1/rA:57SO1NNNCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;;s7;s8;s4s10;s1;s10;s5s14;s4;;s15;s17;s17;s2s5s18;s18s20;s18s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s4;s5;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29422.inp" -scrdir="/scratch/" chk=000226303-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 000226303 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000393 0.000064 0.090312 0.022926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.500819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.2012896922 314 720 314 96 96 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 57 57 57 1.00e+00 60 F C19H33N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2877999999998 AuxInfo=1/0/N:19,11,12,15,7,8,10,23,24,20,21,13,16,6,14,9,18,17,22,4,5,3,2,1/E:(2,3)(5,6)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,19.3,23.1/rA:57SO1NNNCCCCCCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;;s7;s8;s4s10;s1;s10;s5s14;s4;;s15;s17;s17;s2s5s18;s18s20;s18s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s4;s5;s19;s19;s19;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119932 0.0582108 0.0521768 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= 23005 NPrTT= 113177 LenC2= 16565 LenP2D= 48988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.47D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 286 286 286 286 286 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1379.41586475944 -1379.39496423780 0.020900521642 -1379.74490043656 -0.349936198761 -1376.47154494235 3.273355494202 -1379.56933078199 -3.097785839637 -1379.93174591426 -0.362415132270 -1379.95804841688 -0.026302502614 -1379.96086795418 -0.002819537300 -1379.96261630707 -0.001748352895 -1379.96265608526 -0.000039778186 -1379.96287297197 -0.000216886714 -1379.96287574991 -0.000002777943 -1379.96287578555 -0.000000035638 -1379.96287762980 -0.000001844250 -1379.96287800001 -0.000000370212 -1379.96287800982 -0.000000009811 -1379.96287801002 -0.000000000195 -1379.96287801006 -0.000000000047 -1379.96287801010 -0.000000000030 -1379.96287801 19 1.373714806552e+03 -7.414042933066e+03 2.568163958812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 590000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.68D+02 1.78D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.16D+02 2.97D+00. 171 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 6.30D-01 7.10D-02. 170 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.86D-04 9.51D-04. 79 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.46D-08 1.19D-05. 5 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.33D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 8.61D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 769 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.409 11.895 255.826 -9.003 -4.319 165.442 590.990 8.479 466.946 -32.199 -15.384 277.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7228.700S 2018-01-12T04:49:39.000+01:00 -88.05757 -18.72119 -14.02260 -14.02012 -13.96677 -9.99171 -9.95628 -9.94454 -9.93081 -9.91516 -9.91351 -9.91249 -9.90853 -9.90722 -9.90568 -9.90485 -9.90448 -9.90361 -9.90285 -9.90173 -9.89461 -9.89109 -9.86913 -9.86081 -7.65821 -5.68153 -5.67689 -5.66724 -0.93316 -0.86711 -0.83482 -0.81488 -0.77334 -0.73336 -0.71934 -0.69085 -0.67954 -0.67439 -0.66636 -0.65379 -0.63316 -0.60383 -0.59133 -0.57150 -0.55825 -0.54628 -0.53871 -0.53087 -0.52460 -0.50882 -0.49129 -0.48532 -0.47869 -0.45051 -0.42766 -0.41980 -0.41600 -0.40824 -0.40649 -0.40342 -0.39865 -0.39183 -0.38137 -0.37900 -0.37686 -0.37437 -0.36701 -0.36238 -0.35913 -0.35164 -0.34506 -0.34250 -0.33717 -0.32988 -0.32557 -0.32098 -0.31898 -0.31425 -0.31056 -0.30583 -0.30166 -0.29967 -0.29653 -0.29321 -0.29096 -0.28543 -0.27619 -0.26534 -0.26124 -0.25261 -0.22973 -0.21261 -0.19590 -0.17627 -0.17342 -0.14096 -0.05627 -0.03849 0.01900 0.03098 0.03797 0.04672 0.05915 0.07255 0.07931 0.08831 0.09212 0.09432 0.10278 0.10565 0.10938 0.11267 0.11750 0.12126 0.12210 0.13369 0.13754 0.13886 0.14192 0.14388 0.14521 0.14736 0.14985 0.15410 0.15969 0.16444 0.16761 0.17105 0.17369 0.17660 0.18046 0.18168 0.18837 0.19476 0.19609 0.19879 0.20041 0.20236 0.20419 0.20815 0.21110 0.21368 0.21552 0.22009 0.22373 0.22551 0.22967 0.23708 0.24381 0.24551 0.25197 0.25798 0.26574 0.26742 0.27540 0.28064 0.28309 0.28567 0.28849 0.29275 0.29554 0.30009 0.30340 0.30935 0.31190 0.31681 0.32280 0.32625 0.33013 0.33178 0.33948 0.34211 0.35166 0.35500 0.36043 0.36357 0.36669 0.37229 0.37487 0.38077 0.38905 0.39237 0.39356 0.40346 0.40928 0.41090 0.41792 0.42425 0.42523 0.43176 0.43946 0.44074 0.45412 0.45585 0.46142 0.46312 0.46911 0.47682 0.47800 0.48308 0.49324 0.50769 0.51160 0.52736 0.53682 0.54172 0.55392 0.56142 0.56836 0.58737 0.61921 0.62744 0.63456 0.64322 0.65890 0.67198 0.67579 0.68830 0.70373 0.74143 0.74359 0.74904 0.79744 0.80912 0.81374 0.82790 0.83495 0.83903 0.84840 0.87730 0.88156 0.88710 0.89351 0.90698 0.91141 0.93053 0.93444 0.93810 0.95803 0.96107 0.96690 0.96994 0.97582 0.98769 0.99544 1.00531 1.01043 1.02565 1.03625 1.04368 1.04913 1.06745 1.07291 1.07648 1.08218 1.08668 1.09530 1.09800 1.10338 1.11175 1.11927 1.13001 1.13785 1.15082 1.15640 1.18050 1.19054 1.20084 1.20304 1.22583 1.24410 1.24615 1.28648 1.29793 1.30017 1.31368 1.35679 1.38479 1.39603 1.40593 1.46515 1.47325 1.50593 1.52243 1.56907 1.75768 5.17594 5.18143 5.26864 7.46201 22.28841 22.48587 22.51279 22.51617 22.51837 22.55713 22.57344 22.57423 22.58301 22.59407 22.62782 22.62908 22.65141 22.65187 22.66414 22.67354 22.68155 22.72876 22.78627 31.50325 31.53537 31.56213 41.59290 191.70441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.131318 -0.306431 -0.101803 -0.416032 -0.388610 -0.300152 -0.365045 -0.327387 -0.683300 -0.425262 -0.670116 -0.673011 -0.355905 -0.658505 -0.344077 -0.329847 0.474542 0.280694 -0.679557 -0.432153 -0.382445 0.163256 -0.352284 -0.357685 0.209725 0.213531 0.276734 0.180321 0.205869 0.184666 0.269626 0.263218 0.207023 0.205429 0.210262 0.223190 0.208421 0.224026 0.197077 0.202159 0.226627 0.208950 0.287291 0.244053 0.204937 0.191423 0.253394 0.228804 0.295927 0.301039 0.210365 0.222459 0.210373 0.217655 0.241392 0.267678 0.206150 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 S O N N N C C C C C C C C C C C C C C C C C C C 0.131318 -0.306431 -0.101803 -0.120105 -0.087571 0.123105 0.092010 0.063148 -0.150455 -0.012810 -0.040592 -0.035274 0.077547 -0.127160 0.052282 0.152351 0.474542 0.280694 -0.036360 -0.214498 -0.141052 0.163256 -0.084606 -0.151535 0.00000 3.20819877e+00 -1.87985808e-01 -5.63845299e-01 3.97409269e+02 1.18952224e+01 2.55825983e+02 -9.00326446e+00 -4.31927437e+00 1.65441794e+02 -4.0222 -0.0014 0.0008 0.0013 3.7391 7.6620 15.7868 16.1127 22.2319 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5276 15.9688 21.8062 27.8955 41.8071 43.4498 49.9735 58.3754 63.0025 69.0117 79.1284 89.3930 97.8627 102.9238 134.4572 152.3640 155.4247 178.6591 195.8304 210.6301 219.2165 233.4217 250.1875 257.7342 262.6685 276.6559 277.2574 293.4462 313.8637 320.3323 329.6400 363.4928 393.4616 405.9273 414.6422 430.5676 444.7286 478.2599 481.1521 501.7813 511.1503 523.2519 630.5062 641.9054 667.6725 684.3351 698.4160 730.5618 732.7578 743.5535 755.3527 762.6160 791.6400 800.4165 806.2835 807.4504 822.7498 835.3699 840.7487 869.2833 909.2526 938.1055 959.9695 975.2643 979.8734 982.5376 989.2341 992.9556 1003.4762 1035.7880 1040.4853 1047.0939 1048.2282 1074.0983 1076.4770 1083.9547 1102.7457 1107.3998 1117.7456 1130.0383 1141.7903 1144.2827 1160.5063 1184.3855 1196.0087 1206.3538 1220.8180 1223.7938 1237.4998 1251.5423 1252.8486 1274.0595 1281.0075 1283.5697 1291.3931 1298.0973 1300.6330 1304.6814 1306.2217 1319.7029 1354.3605 1357.0081 1361.8291 1364.6914 1368.3553 1369.8402 1380.8097 1382.5585 1390.2922 1391.9775 1426.7944 1435.7654 1442.5615 1445.3330 1457.7628 1460.4502 1462.4885 1468.4290 1472.9009 1473.4881 1478.8203 1479.1698 1480.5158 1483.0134 1486.9809 1487.4733 1494.2097 1498.0942 1528.5663 1557.3128 1588.8609 1632.7892 2845.8419 2858.3681 2893.3953 2928.8896 2962.0268 2971.4307 2975.3661 2976.2836 2979.1706 2982.8977 3012.1812 3021.9121 3027.2727 3032.2929 3036.7810 3042.0278 3044.7020 3048.2315 3070.4817 3071.7027 3072.1329 3077.6380 3082.4821 3087.7329 3088.8913 3111.8593 3112.9800 3114.9735 3116.4264 3158.3445 3163.3799 3566.7643 3568.9467 3.9661 4.3793 3.4044 3.7159 4.4271 3.9641 4.1909 2.6536 2.2636 2.8458 3.1553 2.4768 4.0322 3.5591 2.3182 3.7212 2.7541 2.3261 1.6156 1.8009 1.9789 1.4750 2.0807 1.8968 2.3329 3.0579 2.8644 2.2148 3.9375 3.5385 2.7878 1.2129 2.9271 5.2553 3.0660 4.0520 2.7444 2.6810 2.8290 3.4105 1.7889 2.0293 6.2356 4.2168 4.6734 3.9955 2.4991 1.6813 1.1985 2.1045 4.4122 1.5839 1.1355 2.0205 1.1952 1.4795 2.3206 1.8015 2.0593 1.9115 1.9204 1.3892 1.2517 2.6987 1.3560 2.3412 2.0249 1.8060 2.8040 3.5037 2.5538 2.7351 2.3470 2.9278 1.8754 2.1753 1.7014 2.4320 1.5278 1.8882 1.8913 1.7959 2.0596 1.3335 1.1962 2.1682 1.3995 1.2700 1.3268 1.3036 1.2326 1.3791 1.7960 1.1844 1.1843 1.2425 1.3244 1.1932 1.2525 1.4958 1.3166 1.6836 1.2565 1.5588 1.3310 2.8259 1.2299 1.2329 1.3115 1.2124 1.1152 3.5729 1.1218 1.1744 1.1959 1.0612 1.0551 1.4596 1.0543 1.0678 1.0461 1.0553 1.0674 1.7324 1.0938 1.0699 1.1240 1.0844 3.5812 4.3995 5.6412 6.4143 1.0719 1.0717 1.0702 1.0579 1.0819 1.0625 1.0383 1.0361 1.0355 1.0783 1.0975 1.0595 1.0871 1.0580 1.0593 1.1018 1.0886 1.0896 1.0977 1.1008 1.0975 1.0994 1.1034 1.1000 1.1002 1.1073 1.1072 1.0886 1.0888 1.0941 1.0939 1.0768 1.0776 0.0006 0.0007 0.0010 0.0017 0.0046 0.0044 0.0062 0.0053 0.0053 0.0080 0.0116 0.0117 0.0228 0.0222 0.0247 0.0509 0.0392 0.0437 0.0365 0.0471 0.0560 0.0473 0.0767 0.0742 0.0948 0.1379 0.1297 0.1124 0.2285 0.2139 0.1785 0.0944 0.2670 0.5102 0.3106 0.4426 0.3198 0.3613 0.3859 0.5059 0.2754 0.3274 1.4605 1.0237 1.2275 1.1024 0.7182 0.5287 0.3792 0.6855 1.4832 0.5428 0.4193 0.7627 0.4578 0.5683 0.9255 0.7407 0.8576 0.8510 0.9354 0.7203 0.6796 1.5123 0.7671 1.3316 1.1675 1.0491 1.6636 2.2147 1.6290 1.7668 1.5194 1.9902 1.2804 1.5059 1.2190 1.7572 1.1246 1.4206 1.4527 1.3855 1.6343 1.1021 1.0082 1.8591 1.2289 1.1207 1.1972 1.2030 1.1399 1.3190 1.7364 1.1497 1.1637 1.2336 1.3200 1.1966 1.2591 1.5349 1.4229 1.8266 1.3730 1.7104 1.4684 3.1243 1.3816 1.3885 1.4936 1.3841 1.3376 4.3395 1.3754 1.4454 1.4973 1.3336 1.3297 1.8543 1.3476 1.3659 1.3479 1.3603 1.3785 2.2449 1.4250 1.3947 1.4786 1.4339 4.9300 6.2865 8.3906 10.0754 5.1150 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