Gaussian 09 GINC-KIMIK2023 CBGUSER 000189307 EM64L-G09RevD.01 24-Oct-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 298.1855999999998 0 1 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19065.inp" -scrdir="/scratch/" chk=000189307.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 000189307 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 23 23 10 19 13 39 19 21 23 22 23 7 14 16 8 9 24 11 12 25 10 15 26 13 27 13 28 29 14 30 31 32 33 34 17 18 35 36 37 19 20 21 38 22 40 22 41 42 1.4543 1.3985 1.4346 0.9901 1.2046 1.3805 1.4711 1.391 1.4634 1.5037 1.5127 1.491 1.5626 1.5369 1.1233 1.5259 1.5362 1.122 1.5486 1.5095 1.1264 1.5503 1.1124 1.5369 1.11 1.1045 1.5515 1.101 1.1021 1.1142 1.1097 1.1042 1.4083 1.4119 1.1026 1.1021 1.0998 1.4803 1.4185 1.3783 1.0952 1.3735 1.0913 1.4294 1.0981 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 21 22 7 7 14 6 6 6 8 8 9 7 7 7 11 11 12 7 7 7 10 10 15 1 1 1 9 9 13 8 8 8 13 13 28 8 8 8 14 14 30 2 2 2 10 10 11 6 6 6 12 12 33 9 9 17 6 6 6 35 35 36 15 15 19 15 15 21 1 1 3 17 17 22 4 4 18 5 5 20 4 4 4 5 5 41 1 2 4 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 39 23 23 14 16 16 8 9 24 9 24 24 11 12 25 12 25 25 10 15 26 15 26 26 9 13 27 13 27 27 13 28 29 28 29 29 14 30 31 30 31 31 10 11 32 11 32 32 12 33 34 33 34 34 17 18 18 35 36 37 36 37 37 19 20 20 21 38 38 3 17 17 22 40 40 18 22 22 20 21 21 5 41 42 41 42 42 118.7058 109.3662 106.2386 105.9098 103.3022 114.0449 111.4655 104.7369 119.2976 104.6849 109.1745 110.3104 108.4025 111.2862 102.6548 109.0851 117.6769 107.0678 108.8396 107.0715 117.8685 108.7931 106.8065 108.2622 107.7023 109.2648 102.8918 106.9756 114.827 111.3863 110.8666 108.9809 109.9468 112.0152 108.92 110.5038 106.4119 104.3804 111.6322 111.914 111.7235 111.0105 106.3028 109.9535 105.8463 107.7756 111.465 109.6904 111.9709 108.9996 106.4007 111.8766 110.8869 111.6543 106.892 116.2545 122.8744 120.8682 108.6443 109.3505 115.1295 106.698 108.2446 108.4472 120.5217 122.513 116.9652 116.3918 121.9916 121.6162 114.3377 117.1131 128.5491 115.8422 121.1198 123.0377 127.6295 109.8705 122.5 128.1432 109.9826 121.8741 107.9981 107.6757 107.6612 108.0944 108.0967 117.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 19 19 19 10 10 39 39 39 23 23 21 21 21 23 23 22 22 22 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 6 6 6 9 9 9 24 24 24 6 6 6 8 8 8 24 24 24 7 7 7 12 12 12 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 15 15 15 26 26 26 7 7 10 10 26 26 1 1 1 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 18 18 9 9 17 17 15 15 20 20 15 15 19 19 15 15 38 38 17 17 40 40 4 4 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 19 19 13 13 13 21 21 23 23 23 22 22 23 23 23 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 13 27 3 17 10 11 32 18 22 5 41 42 20 21 4 41 42 8 9 24 8 9 24 12 33 34 12 33 34 35 36 37 35 36 37 11 12 25 11 12 25 11 12 25 10 15 26 10 15 26 10 15 26 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 13 27 1 13 27 1 13 27 17 18 17 18 17 18 2 11 32 2 11 32 2 11 32 2 10 32 2 10 32 2 10 32 6 33 34 6 33 34 6 33 34 19 20 19 20 21 38 21 38 1 3 1 3 22 40 22 40 4 22 4 22 5 21 5 21 5 20 5 20 -43.7547 -166.1857 76.9474 -177.9563 1.9098 -52.1242 -172.637 67.4018 179.7481 -0.2271 0.216 -116.289 116.7161 179.825 -0.0159 -0.1218 116.1106 -116.3383 -36.8734 -159.3546 79.2282 84.2745 -38.2068 -159.624 20.2791 -99.3514 144.2523 -102.5993 137.7702 21.3739 -178.5939 65.3095 -57.0456 -62.0958 -178.1923 59.4525 166.6573 39.9032 -75.4309 -64.5006 168.7453 53.4113 54.5182 -72.2359 172.43 179.2002 -60.4996 62.4069 58.9388 179.239 -57.8544 -61.2594 59.0408 -178.0527 59.446 178.7605 -63.1433 177.47 -63.2156 54.8806 -59.6777 59.6367 177.7329 -26.1937 -147.0394 93.9457 -148.7346 90.4196 -28.5952 89.3179 -31.5279 -150.5428 -170.1627 -55.195 71.866 62.7118 177.6795 -55.2595 -53.0198 61.9479 -170.9911 -162.8533 17.7596 -42.4154 138.1975 73.6902 -105.697 54.3315 171.39 -64.02 -64.2769 52.7815 177.3715 168.3974 -74.5442 50.0458 67.0728 -52.4509 -175.7517 -52.8784 -172.4022 64.297 -169.4337 71.0425 -52.2583 4.3517 121.1608 -119.7529 125.1366 -118.0543 1.032 -116.3921 0.417 119.5033 1.9737 -178.0845 -178.626 1.3159 178.5236 -1.6873 -0.8361 178.9531 21.1352 -159.0208 -158.8097 21.0342 -0.9003 178.8808 179.0435 -1.1754 -179.9261 0.0463 0.2839 -179.7437 -179.7309 0.093 0.4926 -179.6835 0.1585 -179.6941 -179.8182 0.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13807 LenP2D= 44357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00469 0.00529 0.00649 0.00708 0.00830 0.01157 0.01256 0.01430 0.01472 0.01608 0.01750 0.01770 0.01833 0.02006 0.02035 0.02160 0.02214 0.02333 0.02690 0.02891 0.03729 0.03802 0.03916 0.04094 0.04254 0.04429 0.04451 0.04606 0.04755 0.05029 0.05232 0.05287 0.05677 0.05815 0.06209 0.06314 0.06467 0.06676 0.06811 0.06887 0.07339 0.07345 0.07443 0.07545 0.07841 0.08647 0.08693 0.09906 0.10171 0.11532 0.11802 0.12538 0.13030 0.13752 0.15340 0.15695 0.15976 0.15999 0.16010 0.16029 0.16242 0.16340 0.17599 0.18796 0.19457 0.19971 0.21128 0.23279 0.23704 0.23868 0.24126 0.24896 0.25009 0.25511 0.25925 0.26402 0.27031 0.27370 0.27972 0.29093 0.29288 0.29890 0.30732 0.31013 0.31307 0.31558 0.32121 0.32350 0.32508 0.32662 0.32874 0.32929 0.33205 0.33270 0.33399 0.33446 0.33460 0.33511 0.33598 0.33796 0.33865 0.33900 0.34181 0.34367 0.34693 0.35454 0.36390 0.38560 0.39848 0.40872 0.41829 0.43539 0.44700 0.45255 0.48015 0.48338 0.49378 0.50060 0.97370 RFO step: Lambda=-8.34163198D-08. 1 2 3 0.00136480 0.00000221 0.00000000 0.00000182 0.00000052 0.00000052 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.82560 2.67927 2.77759 1.87692 2.36041 2.66483 2.81934 2.67661 2.80817 2.83586 2.84774 2.80835 2.94367 2.90956 2.10707 2.90504 2.92676 2.09267 2.92314 2.88455 2.09824 2.91288 2.09781 2.91525 2.08769 2.09592 2.98872 2.08513 2.09140 2.09788 2.08945 2.08499 2.70043 2.68586 2.08551 2.08723 2.10721 2.81620 2.69897 2.63840 2.07119 2.62503 2.06429 2.67266 2.08517 2.08437 2.05994 1.86890 1.84657 1.84363 1.78302 2.00200 1.97734 1.82192 2.07276 1.84806 1.94466 1.88480 1.88246 1.94623 1.77847 1.87705 2.07139 1.87114 1.91133 1.87006 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2.03971 2.09535 2.14812 2.21623 1.92730 2.13965 2.23176 1.92901 2.12240 1.87792 1.89888 1.89922 1.90582 1.90594 1.97369 -0.84860 -3.01669 1.23141 -2.97688 0.16900 -0.95107 -3.06358 1.12138 3.12303 -0.01813 0.02661 -2.03611 2.08966 -3.13352 0.01451 -0.02516 2.03307 -2.08387 -0.75749 -2.93599 1.22978 1.38873 -0.78978 -2.90719 0.47966 -1.60091 2.62896 -1.68311 2.51951 0.46619 -3.07500 1.16759 -0.96209 -1.03732 -3.07792 1.07559 2.97079 0.74346 -1.26589 -1.05440 3.00145 0.99211 1.00985 -1.21748 3.05636 3.10257 -1.08230 1.09221 0.98487 3.08319 -1.02549 -1.08078 1.01754 -3.09114 0.99248 3.08352 -1.11189 3.05078 -1.14137 0.94641 -1.05772 1.03332 3.12109 -0.42046 -2.53925 1.64663 -2.56455 1.59985 -0.49746 1.56370 -0.55508 -2.65239 -3.02317 -0.96124 1.19760 1.05802 3.11995 -1.00439 -0.99068 1.07125 -3.05310 -2.75870 0.40195 -0.66124 2.49941 1.35673 -1.76580 0.99068 3.06442 -1.10059 -1.11832 0.95542 3.07361 3.00604 -1.20340 0.91478 1.17356 -0.92800 -3.01998 -0.95377 -3.05533 1.13587 -2.99226 1.18936 -0.90262 -0.02561 2.03974 -2.14249 2.09261 -2.12522 -0.02426 -2.09846 -0.03311 2.06785 0.00671 -3.10756 3.12961 0.01534 3.11969 -0.02775 -0.00234 3.13340 0.27716 -2.85980 -2.89053 0.25569 -0.01593 3.12096 -3.13138 0.00552 3.13257 -0.00950 -0.00297 3.13814 -3.13036 0.00415 0.01608 -3.13259 0.00239 -3.13323 -3.13879 0.00877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.007804 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.952653e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 23 23 10 19 13 39 19 21 23 22 23 7 14 16 8 9 24 11 12 25 10 15 26 13 27 13 28 29 14 30 31 32 33 34 17 18 35 36 37 19 20 21 38 22 40 22 41 42 1.4952 1.4178 1.4698 0.9932 1.2491 1.4102 1.4919 1.4164 1.486 1.5007 1.507 1.4861 1.5577 1.5397 1.115 1.5373 1.5488 1.1074 1.5469 1.5264 1.1103 1.5414 1.1101 1.5427 1.1048 1.1091 1.5816 1.1034 1.1067 1.1101 1.1057 1.1033 1.429 1.4213 1.1036 1.1045 1.1151 1.4903 1.4282 1.3962 1.096 1.3891 1.0924 1.4143 1.1034 1.103 -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 = 0.0|-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 = 0.0001|-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 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 10 13 21 22 7 7 14 6 6 6 8 8 9 7 7 7 11 11 12 7 7 7 10 10 15 1 1 1 9 9 13 8 8 8 13 13 28 8 8 8 14 14 30 2 2 2 10 10 11 6 6 6 12 12 33 9 9 17 6 6 6 35 35 36 15 15 19 15 15 21 1 1 3 17 17 22 4 4 18 5 5 20 4 4 4 5 5 41 1 2 4 5 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 39 23 23 14 16 16 8 9 24 9 24 24 11 12 25 12 25 25 10 15 26 15 26 26 9 13 27 13 27 27 13 28 29 28 29 29 14 30 31 30 31 31 10 11 32 11 32 32 12 33 34 33 34 34 17 18 18 35 36 37 36 37 37 19 20 20 21 38 38 3 17 17 22 40 40 18 22 22 20 21 21 5 41 42 41 42 42 118.0257 107.0801 105.8006 105.6321 102.1596 114.7064 113.2933 104.3884 118.7605 105.886 111.4211 107.9908 107.8569 111.5107 101.8986 107.5469 118.6817 107.2085 109.5109 107.1467 116.8234 108.7713 107.2329 106.8667 109.5375 109.8288 104.965 107.8059 115.0559 109.4451 109.4464 109.5909 111.6073 110.5548 108.174 109.3298 107.5141 103.9203 112.1612 110.756 112.1926 110.2914 107.5474 110.0715 107.4 109.7677 111.0644 107.9975 110.5444 107.825 108.6672 109.7239 110.0244 112.7306 107.8065 117.5795 122.1297 120.2817 108.566 109.601 114.8547 107.3033 108.0572 108.1964 121.4459 121.6074 116.9291 117.0395 119.8986 123.0609 118.1128 116.7059 125.1808 116.8692 120.0524 123.0778 126.9814 110.4269 122.5917 127.8722 110.5247 121.6023 107.5998 108.7982 108.8152 109.1927 109.2033 113.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 19 19 19 10 10 39 39 39 23 23 21 21 21 23 23 22 22 22 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 6 6 6 9 9 9 24 24 24 6 6 6 8 8 8 24 24 24 7 7 7 12 12 12 25 25 25 7 7 7 11 11 11 25 25 25 7 7 7 15 15 15 26 26 26 7 7 10 10 26 26 1 1 1 9 9 9 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 18 18 9 9 17 17 15 15 20 20 15 15 19 19 15 15 38 38 17 17 40 40 4 4 18 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 10 19 19 13 13 13 21 21 23 23 23 22 22 23 23 23 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 13 27 3 17 10 11 32 18 22 5 41 42 20 21 4 41 42 8 9 24 8 9 24 12 33 34 12 33 34 35 36 37 35 36 37 11 12 25 11 12 25 11 12 25 10 15 26 10 15 26 10 15 26 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 1 13 27 1 13 27 1 13 27 17 18 17 18 17 18 2 11 32 2 11 32 2 11 32 2 10 32 2 10 32 2 10 32 6 33 34 6 33 34 6 33 34 19 20 19 20 21 38 21 38 1 3 1 3 22 40 22 40 4 22 4 22 5 21 5 21 5 20 5 -48.6612 -172.882 70.5154 -170.5128 9.7382 -54.5419 -175.5736 64.2002 179.0591 -0.881 1.2638 -116.9199 119.4693 -179.6663 0.6569 -1.1757 116.7532 -119.1307 -43.3809 -168.1945 70.4812 79.6032 -45.2104 -166.5347 27.3963 -91.832 150.5209 -96.5398 144.2319 26.5847 -176.184 66.9011 -55.1232 -59.4073 -176.3223 61.6535 170.256 42.6486 -72.4769 -60.3807 172.0119 56.8864 57.896 -69.7114 175.1632 177.7239 -62.049 62.5377 56.4034 176.6305 -58.7828 -61.9537 58.2734 -177.1399 56.8522 176.6578 -63.7244 174.7714 -65.423 54.1949 -60.6195 59.1861 178.804 -24.195 -145.6038 94.2307 -147.0428 91.5484 -28.6171 89.4793 -31.9296 -152.0951 -173.2126 -55.0747 68.6212 60.6213 178.7592 -57.5449 -56.761 61.3769 -174.9272 -158.0513 23.0449 -37.8701 143.2262 77.7507 -101.153 56.7823 175.5922 -63.0396 -64.0518 54.7581 176.1263 172.253 -68.9371 52.4311 67.2268 -53.1779 -173.0412 -54.6592 -175.0639 65.0728 -171.4554 68.1399 -51.7234 -1.3462 117.0151 -122.6157 120.0417 -121.597 -1.2279 -120.091 -1.7297 118.6394 0.3862 -178.0454 179.3112 0.8796 178.7435 -1.5986 -0.1313 179.5266 15.8412 -163.888 -165.657 14.6139 -0.916 178.8124 -179.4153 0.3132 179.5186 -0.548 -0.1276 179.8059 -179.4045 0.2402 0.876 -179.4793 0.1473 -179.5532 -179.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.681256 0.000000 2.189796 4.534823 0.000000 6.394070 8.051959 6.375385 0.000000 6.115108 8.321772 5.337372 2.374007 0.000000 5.050104 4.760997 6.519003 5.135968 6.701839 0.000000 3.763777 3.584987 5.492337 5.392973 6.545144 1.503735 0.000000 4.145169 2.883638 6.126742 6.946993 8.016636 2.428679 1.562623 0.000000 2.449316 3.063563 3.979277 5.030182 5.656488 2.623926 1.536870 2.526127 0.000000 1.454303 2.445351 3.515053 6.030992 6.277527 3.902776 2.481405 2.896338 1.548569 0.000000 3.742312 2.371535 5.911837 7.710589 8.488425 3.795474 2.549783 1.525906 3.036960 2.551339 0.000000 5.647519 4.313671 7.600323 7.461831 8.884467 2.494654 2.419394 1.536194 3.794817 4.331851 2.620280 0.000000 2.350460 1.434621 4.518916 7.465844 7.820033 4.386138 2.967256 2.493161 2.611085 1.550349 1.536865 3.926454 0.000000 6.068720 5.227262 7.769221 6.448461 8.142826 1.512661 2.365607 2.439428 3.799470 4.786574 3.804575 1.551471 4.847719 0.000000 2.868684 4.383327 3.629506 3.698125 4.147638 3.263040 2.609493 3.935967 1.509510 2.455293 4.434165 5.019639 3.883243 4.671913 0.000000 5.292234 4.901049 6.454679 5.317026 6.742769 1.490956 2.512207 3.165572 2.996785 4.453407 4.600422 3.396473 4.937633 2.482280 3.523886 0.000000 2.456436 4.662431 2.421729 4.111779 3.707787 4.642375 3.853270 4.986971 2.478408 2.772312 5.194420 6.234596 4.259937 6.032388 1.408253 4.751937 0.000000 4.265633 5.615391 4.851882 2.475663 3.619052 3.108495 3.024784 4.554859 2.566318 3.693646 5.297544 5.284991 5.051600 4.545712 1.411944 3.435163 2.452976 0.000000 1.398484 3.897906 1.204567 5.589616 4.951234 5.380896 4.327209 5.067048 2.829253 2.454485 4.942541 6.502874 3.674109 6.628231 2.508379 5.449046 1.480317 3.808565 0.000000 3.702071 6.053420 2.919530 3.599896 2.486222 5.666370 5.071679 6.326319 3.815404 4.135641 6.567925 7.486563 5.642356 7.115163 2.478464 5.713264 1.418517 2.895288 2.471414 0.000000 5.020229 6.751718 5.067557 1.380450 2.310219 4.420417 4.394157 5.921187 3.788081 4.727803 6.582055 6.650227 6.194605 5.841108 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|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 1.13235 0.85929 0.94501 0.90002 1.07045 1.14902 1.22220 0.24290 0.34311 0.39357 1.13228 0.85953 0.93931 0.91359 1.21385 1.19635 1.05226 0.44400 0.40160 0.29864 1.13244 0.85921 0.97287 0.84371 1.25239 1.12346 1.03494 0.40358 0.23924 0.33326 1.13235 0.85929 0.95193 0.89822 0.96568 1.14662 1.31910 0.15020 0.35567 0.45955 1.13235 0.85929 0.95103 0.89971 1.07387 1.02689 1.33091 0.29230 0.21444 0.46169 1.15952 0.83066 0.83653 0.80167 1.07600 0.96282 0.93407 0.28623 0.17204 0.04744 1.17439 0.81394 0.72451 0.61540 0.88387 0.80464 0.89197 0.11037 0.03463 0.14408 1.17430 0.81403 0.72054 0.56281 0.84704 0.87171 0.90793 0.03513 -0.00665 0.14915 1.17423 0.81388 0.71789 0.60616 0.87395 0.87582 0.90765 0.01300 0.08101 0.13529 1.17444 0.81389 0.74181 0.58641 0.88306 0.76256 0.90351 0.08501 0.03205 0.20573 1.17425 0.81414 0.72354 0.64353 0.91027 0.86688 0.90252 0.18746 0.09252 0.21021 1.17427 0.81416 0.72237 0.64207 0.89948 0.85338 0.92141 0.17784 0.08288 0.26077 1.17442 0.81401 0.73975 0.59581 0.86809 0.92284 0.76250 0.08588 0.17017 -0.01074 1.17437 0.81414 0.73310 0.63061 0.79150 0.89058 0.93724 0.09443 0.13405 0.20221 1.17434 0.81371 0.74914 0.43067 0.91240 0.92032 0.76895 -0.09641 -0.23132 0.20086 1.17426 0.81426 0.73192 0.71241 0.94464 0.94781 0.79349 0.22155 0.25310 0.09893 1.17422 0.81387 0.74238 0.46539 0.91621 0.89696 0.83954 -0.10530 -0.05963 0.24281 1.17425 0.81394 0.74280 0.58876 0.91145 0.95896 0.79639 0.02062 0.27515 0.22503 1.17449 0.81376 0.80045 0.21132 0.80370 0.92562 0.76879 0.13818 0.12655 0.12949 1.17427 0.81400 0.74366 0.58672 0.92372 0.94246 0.78679 0.16240 0.16766 0.22204 1.17436 0.81379 0.77347 0.32759 0.94030 0.79981 0.83427 -0.05153 0.01069 0.20997 1.17433 0.81386 0.77109 0.31995 0.75120 0.97243 0.86020 0.00193 -0.04016 0.20386 1.17458 0.81394 0.77968 0.61236 0.77698 0.70113 1.03364 0.05368 0.05361 0.22064 0.51223 0.26255 0.50859 0.21132 0.50213 0.21375 0.51382 0.21985 0.50958 0.25718 0.51370 0.26609 0.51700 0.25062 0.51699 0.25278 0.51576 0.25850 0.51560 0.25401 0.51642 0.27389 0.51393 0.25192 0.51651 0.23383 0.51740 0.27354 0.50122 0.16465 0.47852 0.15052 0.50640 0.19776 0.51609 0.23994 0.51620 0.24009 -0.0914 -4.7662 1.4658 4.9874 -122.1878 -150.3356 -129.8476 -4.7722 -1.0980 6.3240 11.9359 -16.2119 4.2761 -4.7722 -1.0980 6.3240 137.1526 -33.4446 1.6567 5.4847 -67.2039 19.0153 14.0260 4.4524 6.2548 -3.6810 -5846.2975 -3177.9926 -492.3847 -181.1395 73.0852 -34.2799 38.7990 89.1738 -27.0508 -1412.2140 -1074.6699 -541.8248 21.2046 54.9871 -16.8691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778881 0.000000 2.288962 4.844145 0.000000 6.487914 8.125226 6.406385 0.000000 6.206391 8.448933 5.311045 2.403089 0.000000 5.087280 4.750411 6.663815 5.109341 6.713357 0.000000 3.813515 3.602546 5.632003 5.411211 6.579563 1.500673 0.000000 4.247147 2.954757 6.367196 6.962318 8.076018 2.416670 1.557722 0.000000 2.489511 3.077634 4.134545 5.083961 5.731771 2.616495 1.539673 2.559094 0.000000 1.495244 2.468108 3.628068 6.127474 6.376175 3.897136 2.483481 2.914249 1.546857 0.000000 3.803458 2.428261 6.078221 7.756984 8.545018 3.804996 2.558488 1.537283 3.045646 2.542682 0.000000 5.742181 4.416898 7.816409 7.403401 8.873766 2.496276 2.412478 1.548775 3.821499 4.342504 2.654683 0.000000 2.408756 1.469840 4.694217 7.539158 7.910056 4.374735 2.967084 2.516642 2.605447 1.541431 1.542685 3.964805 0.000000 6.127407 5.313929 7.928604 6.298132 8.050868 1.506959 2.340006 2.465480 3.799022 4.775310 3.842267 1.581561 4.873278 0.000000 2.893679 4.422636 3.695222 3.752225 4.205600 3.257585 2.611825 3.965800 1.526435 2.474227 4.445429 5.021879 3.895950 4.626678 0.000000 5.374644 4.824329 6.755253 5.445111 6.950503 1.486113 2.514923 3.107852 3.044931 4.469126 4.551278 3.353842 4.889545 2.500126 3.650566 0.000000 2.475928 4.759428 2.434357 4.173226 3.762458 4.668248 3.877007 5.056041 2.528208 2.799201 5.219804 6.270364 4.294833 6.020416 1.429004 4.937117 0.000000 4.309077 5.641897 4.892695 2.511303 3.654513 3.077054 3.025906 4.561342 2.580263 3.740471 5.320002 5.250405 5.079788 4.441156 1.421298 3.535932 2.471932 0.000000 1.417807 4.060914 1.249077 5.659850 5.004042 5.452516 4.394875 5.200496 2.914332 2.497628 5.011152 6.613833 3.746145 6.696927 2.546558 5.650906 1.490270 3.845580 0.000000 3.747974 6.168254 2.882526 3.634966 2.520227 5.670695 5.082895 6.383353 3.862449 4.184245 6.595026 7.493910 5.695443 7.059227 2.494235 5.904739 1.428232 2.894309 2.487700 0.000000 5.082541 6.815877 5.075083 1.410167 2.326193 4.404615 4.407794 5.945123 3.828327 4.797838 6.617528 6.617238 6.248003 5.729809 2.402840 4.753914 2.776604 1.396182 4.266538 2.447222 0.000000 4.866718 7.039976 4.262348 2.319697 1.416401 5.525485 5.256948 6.719724 4.329394 4.980372 7.162155 7.604402 6.508137 6.899018 2.805138 5.792816 2.400581 2.465131 3.748560 1.389105 1.414310 0.000000 7.107052 9.071746 6.548920 1.491933 1.486021 6.519225 6.681493 8.231494 6.133293 7.006297 8.897544 8.791051 8.498827 7.753174 4.665671 6.783886 4.654336 3.682714 6.053465 3.676331 2.315202 2.312740 0.000000 4.114524 4.273439 5.882459 5.270114 6.468295 2.100312 1.115016 2.177770 2.160257 2.701939 2.763719 2.691022 3.291293 2.602492 2.840469 3.417515 4.034459 3.082196 4.639814 5.121056 4.348917 5.210607 6.523280 0.000000 4.301043 2.559910 6.344292 7.310648 8.350500 2.726079 2.166321 1.107392 2.745424 3.229143 2.144027 2.184185 2.719835 2.950062 4.207616 2.846108 5.224738 4.884804 5.255888 6.577613 6.259647 6.980170 8.552574 3.077434 0.000000 2.667490 2.728380 4.188333 5.596627 6.176867 2.901642 2.168800 2.776395 1.110340 2.149952 3.390392 4.091411 2.831418 4.105989 2.167133 2.775526 2.947408 3.173771 3.109553 4.259336 4.358633 4.794152 6.610161 3.077792 2.498337 0.000000 2.117375 3.420539 3.930779 5.961976 6.190563 4.211035 2.784964 3.376067 2.183674 1.110114 2.857207 4.593554 2.178931 4.978086 2.682116 5.062898 2.945735 3.761121 2.838221 4.152634 4.697877 4.863952 6.798369 2.534406 3.970228 3.074404 0.000000 4.562124 2.603813 6.848144 8.827836 9.619542 4.609273 3.529008 2.198755 4.033837 3.484130 1.104758 2.993747 2.159519 4.421464 5.485856 5.211763 6.214873 6.377085 5.865957 7.612602 7.691254 8.227339 9.981839 3.796149 2.494307 4.189690 3.855873 0.000000 4.188303 3.388998 6.391812 7.718732 8.531819 4.107080 2.843519 2.188755 3.473289 2.848470 1.109115 2.898732 2.177779 4.009924 4.657842 5.129428 5.418852 5.416181 5.310310 6.704204 6.644766 7.202164 8.843987 2.590400 3.078318 4.091007 2.716628 1.785529 0.000000 6.440487 4.694979 8.548764 8.322179 9.816469 3.258721 3.341362 2.214827 4.626621 5.126529 3.200430 1.103402 4.520622 2.244359 5.909819 3.746244 7.136210 6.170806 7.385640 8.395629 7.548789 8.537413 9.724312 3.767019 2.403074 4.682870 5.502906 3.182952 3.614642 0.000000 6.110172 4.934605 8.227234 7.772124 9.232520 3.243090 2.957101 2.199642 4.377118 4.644510 2.759598 1.106721 4.217198 2.222654 5.498919 4.330697 6.695956 5.708032 7.022164 7.888198 7.022002 7.992021 9.140267 2.819443 3.067531 4.843920 4.658159 3.048723 2.591084 1.782883 0.000000 2.640817 2.120517 4.785269 8.241072 8.405722 5.398321 3.943271 3.486905 3.532693 2.160067 2.194158 4.817665 1.110148 5.823751 4.634034 5.988426 4.789509 5.864620 4.016125 6.114900 6.929021 7.040181 9.101054 4.060181 3.762374 3.832474 2.437912 2.539034 2.472916 5.356033 4.880662 0.000000 6.615220 6.089713 8.356579 6.135633 8.008662 2.135440 2.843728 3.193680 4.321623 5.210097 4.348681 2.218441 5.427842 1.105691 4.929123 3.357989 6.317159 4.548977 7.109504 7.239476 5.722137 6.949749 7.595797 2.662733 3.893226 4.840251 5.182257 4.988255 4.235423 2.980781 2.344186 6.279084 0.000000 6.975410 5.965565 8.718700 6.791785 8.669206 2.147214 3.271601 3.257494 4.611117 5.695965 4.704075 2.251041 5.731776 1.103330 5.404171 2.548001 6.809855 5.114111 7.511982 7.807422 6.347766 7.572646 8.267235 3.673821 3.451166 4.719500 5.999854 5.139974 4.984832 2.424764 2.974205 6.723153 1.784940 0.000000 6.456850 5.879503 7.740378 5.638535 7.381314 2.114444 3.445889 3.989111 4.098731 5.544330 5.494126 3.872154 5.956379 2.730908 4.529123 1.103605 5.828634 4.131381 6.655201 6.656786 5.204191 6.357499 7.011368 4.205685 3.752453 3.858087 6.075325 6.097129 6.015004 4.129489 4.819991 7.053217 3.469766 2.368767 0.000000 4.960867 4.872118 6.026666 4.802354 6.101538 2.128329 2.828051 3.705288 2.797568 4.307569 4.979166 4.257521 4.989080 3.447892 3.055312 1.104514 4.209968 2.951376 4.999798 5.067888 4.039338 4.963115 6.029597 3.714920 3.405786 2.412682 4.944096 5.731394 5.567456 4.736006 5.183331 6.060679 4.182221 3.607981 1.778483 0.000000 5.348247 4.265122 6.880068 6.460556 7.788358 2.201140 2.823431 2.867588 3.278816 4.500615 4.261965 3.227136 4.603805 2.848827 4.209535 1.115090 5.379067 4.400560 5.824682 6.482711 5.655979 6.564702 7.749480 3.864225 2.244619 2.739402 5.255218 4.729492 5.028244 3.350398 4.308286 5.711172 3.886557 2.800381 1.795626 1.797942 0.000000 4.956621 5.807020 5.845594 2.849985 4.520927 2.282287 2.674372 4.187297 2.800639 4.117011 5.177417 4.585156 5.248735 3.555482 2.185030 2.892495 3.463671 1.096024 4.728728 3.990289 2.195493 3.471002 4.246357 2.735998 4.559071 3.365012 4.155868 6.193068 5.261691 5.484074 5.063287 6.123828 3.607620 4.159047 3.331289 2.574245 3.884924 0.000000 2.314290 0.993224 4.116321 8.135818 8.187127 5.327998 4.174275 3.802816 3.296083 2.578651 3.285815 5.312094 2.001120 6.075964 4.408880 5.299631 4.455176 5.733240 3.522754 5.800355 6.775086 6.807632 8.947399 4.828950 3.395557 2.863478 3.562565 3.534653 4.138330 5.637814 5.838803 2.386694 6.835783 6.731822 6.372802 5.147444 4.797452 6.068246 0.000000 4.063890 6.667047 2.574292 4.505644 2.862062 6.706109 6.029932 7.240681 4.717655 4.798772 7.304605 8.433438 6.249983 8.089148 3.478144 6.893270 2.189922 3.986415 2.677770 1.092373 3.453595 2.186148 4.245538 6.067206 7.395773 5.036002 4.759534 8.279461 7.416866 9.318858 8.809379 6.529401 8.286817 8.849523 7.669731 6.026271 7.397705 5.082314 6.163560 0.000000 7.791609 9.665385 7.121493 2.122348 2.122240 7.023584 7.334647 8.865681 6.768724 7.752687 9.634316 9.403887 9.223535 8.284698 5.332920 7.085940 5.326921 4.331984 6.697058 4.333802 3.032345 3.033317 1.103426 7.296399 9.084321 7.103346 7.658379 10.696782 9.667026 10.275423 9.840640 9.884146 8.191541 8.681776 7.201740 6.271266 8.045032 4.819393 9.514589 4.829320 0.000000 7.742419 9.769923 7.215064 2.122248 2.122055 7.115967 7.244119 8.798976 6.805882 7.574524 9.398967 9.276030 9.065658 8.236981 5.359137 7.548277 5.347524 4.357202 6.722251 4.352958 3.050460 3.050221 1.102999 6.929372 9.228972 7.401657 7.219115 10.497901 9.222763 10.254727 9.511017 9.601299 7.941712 8.793936 7.756629 6.884789 8.546259 4.843927 9.678777 4.849256 1.840807 0.000000 0.3947400 0.1987661 0.1412254 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13766 LenP2D= 44111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 260 260 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1088.30335010526 -1088.27793356381 0.025416541445 -1088.54288370472 -0.264950140905 -1088.51961402937 0.023269675352 -1088.65104274465 -0.131428715280 -1088.66424887564 -0.013206130991 -1088.66505445373 -0.000805578098 -1088.66539598176 -0.000341528027 -1088.66541049187 -0.000014510110 -1088.66554530219 -0.000134810321 -1088.66554423933 0.000001062866 -1088.66554608519 -0.000001845865 -1088.66554618780 -0.000000102605 -1088.66554625364 -0.000000065841 -1088.66554625993 -0.000000006288 -1088.66554626031 -0.000000000382 -1088.66554626035 -0.000000000041 -1088.66554626031 0.000000000034 -1088.66554626 18 1.084404109257e+03 -6.633689625436e+03 2.415143938078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59455330e-02 -1.87518279e+00 5.76673446e-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 8 8 8 8 8 7 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 -0.007110375 0.004985489 -0.000189915 -0.006772982 0.003559575 -0.021842006 0.041490618 0.055698832 -0.027229769 0.000119012 -0.017315220 0.002099594 0.012441667 0.008090754 -0.000631813 -0.002809142 0.001730946 -0.012591478 -0.002474391 -0.002833039 0.001086273 0.002169557 -0.001344745 -0.002473427 -0.006648343 -0.003171089 -0.004834210 -0.011126709 -0.002546557 0.005222543 -0.008424418 0.004212320 0.002325411 -0.007440683 0.001645682 0.000176686 -0.000729839 -0.002494825 0.013399838 0.008431517 -0.012494417 0.008810215 -0.005401395 -0.004470532 0.002626279 0.007966928 -0.004325652 0.004556421 0.002435301 0.010019778 0.000168980 -0.006540593 -0.007921120 0.000606903 -0.022460446 -0.037509801 0.016119248 0.001479101 0.007273951 -0.001595823 0.006571063 0.020610160 -0.001840644 -0.011313253 -0.011760803 0.000638725 0.006340160 -0.004391066 0.000604500 -0.004670818 0.004129234 -0.003608676 0.004923371 -0.002451144 0.007601425 -0.001352866 0.000036121 0.010128959 -0.003263654 -0.005248197 -0.001163330 0.002975526 0.002160535 0.000429123 0.002589252 -0.001851845 0.001786965 -0.001667720 0.000176683 -0.001469976 0.001305904 0.000991594 0.003552138 0.004001405 -0.004959346 0.003978407 -0.003667697 0.000349881 -0.000784655 0.004068903 0.001083719 -0.002226442 -0.000643735 -0.000928921 0.000024401 0.000961882 0.000886793 -0.000838672 -0.006940289 0.004512652 -0.004000445 -0.002680256 0.001707520 -0.000830991 0.001758390 0.001380043 0.001255891 -0.000369522 0.000902540 -0.000063902 0.006191332 -0.003915006 0.001659855 0.006288235 -0.004211479 -0.000642606 0.055698832 0.009685716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.68010673261 -1088.68012594090 -0.000019208282 -1088.68012593531 0.000000005591 -1088.68012603729 -0.000000101987 -1088.68012606132 -0.000000024032 -1088.68012607162 -0.000000010297 -1088.68012607189 -0.000000000264 -1088.68012607191 -0.000000000021 -1088.68012607193 -0.000000000024 -1088.68012607 9 1.083606511332e+03 -6.595846612622e+03 2.396724541201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.826597 -18.822288 -18.805348 -18.761472 -18.755630 -13.999436 -10.029588 -10.029325 -9.987592 -9.983110 -9.974126 -9.962843 -9.939644 -9.937824 -9.934863 -9.930131 -9.928095 -9.924510 -9.920107 -9.916990 -9.906920 -9.905087 -9.899796 -1.042764 -1.001879 -0.959620 -0.941024 -0.924197 -0.857184 -0.808826 -0.763779 -0.732358 -0.714567 -0.698852 -0.677279 -0.661324 -0.644032 -0.620465 -0.596518 -0.588470 -0.563286 -0.548587 -0.524438 -0.520302 -0.515666 -0.495637 -0.475141 -0.473370 -0.468564 -0.460644 -0.442015 -0.435127 -0.422522 -0.417769 -0.406479 -0.403146 -0.401682 -0.394204 -0.380919 -0.374463 -0.372280 -0.366009 -0.364318 -0.362059 -0.353833 -0.343947 -0.333532 -0.330782 -0.329853 -0.328589 -0.322957 -0.315431 -0.304006 -0.294610 -0.289009 -0.285427 -0.280719 -0.274829 -0.254861 -0.236042 -0.227067 -0.223573 -0.198217 -0.174817 -0.087673 -0.048592 0.002738 0.014074 0.028882 0.040007 0.056516 0.062675 0.068796 0.073372 0.085808 0.089190 0.091409 0.095918 0.097456 0.104324 0.114866 0.119409 0.127853 0.131427 0.136417 0.140705 0.145292 0.150912 0.153244 0.158751 0.164842 0.167071 0.168400 0.169778 0.176318 0.177536 0.191275 0.195015 0.203785 0.211831 0.214213 0.217458 0.220734 0.222249 0.234422 0.235681 0.245264 0.246654 0.251360 0.264210 0.265331 0.269785 0.272419 0.281172 0.283157 0.293090 0.296429 0.304417 0.313335 0.321671 0.327477 0.332925 0.337803 0.342338 0.350948 0.354664 0.358599 0.363825 0.375482 0.382562 0.387860 0.391636 0.394221 0.403601 0.406616 0.411920 0.416316 0.426940 0.434954 0.439574 0.447038 0.448335 0.459142 0.464744 0.473776 0.476764 0.492631 0.503942 0.512245 0.518414 0.524280 0.537723 0.548136 0.557342 0.577788 0.581936 0.594471 0.610363 0.612964 0.644329 0.653978 0.673867 0.695849 0.715363 0.735663 0.752066 0.752416 0.759493 0.788008 0.792374 0.797360 0.806324 0.813496 0.823257 0.831686 0.847000 0.860567 0.871690 0.880405 0.889410 0.906589 0.914483 0.928847 0.946976 0.950148 0.963392 0.973256 0.982857 0.994286 1.006027 1.010017 1.023777 1.045155 1.049219 1.063668 1.066349 1.070579 1.078096 1.096100 1.113378 1.122121 1.135007 1.149778 1.156179 1.167344 1.183521 1.193556 1.205603 1.232175 1.248249 1.282180 1.301922 1.340168 1.341476 1.376877 1.428506 1.483218 1.521793 1.568294 1.652024 1.699687 1.739048 1.758380 1.781467 1.810960 22.291319 22.440836 22.463941 22.498268 22.541103 22.559553 22.568785 22.575162 22.599269 22.625855 22.655272 22.668095 22.695638 22.705124 22.716129 22.737682 22.788213 31.576210 41.515857 41.521131 41.524733 41.542949 41.572867 29.116194 29.116253 29.115446 29.118235 29.116842 22.048875 15.955947 15.959556 15.953061 15.953230 15.957656 15.959073 15.954063 15.957334 15.953017 15.954964 15.953514 15.958389 15.952621 15.957118 15.956410 15.956704 15.957382 2.309453 2.468058 2.816986 2.549175 2.694308 1.622761 1.575554 1.595461 1.590724 1.684793 1.652016 1.614321 1.572892 1.726563 1.502615 1.653358 1.829428 1.616399 1.690072 1.684069 1.381243 1.393137 1.580341 1.447070 1.212082 1.468357 1.471794 1.212642 1.437639 1.292753 1.556559 1.335281 1.501148 1.540730 1.340354 1.266486 1.365828 1.893058 1.233325 1.484826 1.757618 1.387626 1.452053 1.356842 1.735727 2.003121 2.275630 1.704563 1.444095 1.536840 1.935541 1.613992 1.326424 1.593055 1.724854 2.289138 1.674947 2.229966 2.265447 1.985605 1.764631 1.926321 1.595920 2.112562 2.167050 2.308456 2.398618 1.562090 1.445898 2.145823 1.253200 1.238354 1.296009 1.283442 1.379071 1.822858 1.548991 1.474840 1.284436 1.447632 1.880375 1.399724 1.292643 1.621688 1.377362 1.451954 1.404714 2.014027 1.461403 1.664655 1.520296 1.743712 1.535586 1.639889 2.371428 1.453706 1.437687 1.781399 1.829872 1.422703 1.062616 1.764300 1.820023 1.907751 1.701961 1.881084 1.740315 1.673514 1.588971 1.572766 1.494307 1.575010 1.641502 1.698262 1.603951 1.626167 1.572320 1.665924 1.889883 1.820876 1.609731 1.633471 1.982542 1.861109 2.143443 2.212059 2.322870 1.832141 2.263326 2.250501 2.045154 2.174930 1.847806 2.050894 1.843784 2.054697 2.445903 2.217116 2.075683 1.756956 2.135731 2.215792 2.202568 2.073366 1.884672 2.186025 2.205038 2.014353 1.996597 1.957725 2.020244 2.161713 2.195161 2.505523 3.094394 2.571616 2.234572 2.565248 2.253391 2.229246 2.279305 2.382366 2.501384 2.320470 2.463147 2.483138 2.543522 2.610656 2.498857 2.611977 2.796601 2.696699 2.532759 2.701342 2.747402 2.786571 2.637082 2.597210 2.725863 2.837445 2.880998 2.916715 2.881804 2.907941 2.963492 2.795853 2.702664 2.860836 2.978234 2.970270 2.798320 2.720201 2.759328 2.705621 2.966880 2.708109 2.765384 2.910728 2.708255 2.925608 2.818916 2.797365 2.774516 2.790761 2.788984 3.146247 3.209343 2.958304 3.159313 2.864341 2.889889 2.982345 3.313967 3.126479 3.199767 3.501005 4.113088 5.033556 5.321148 5.303001 4.915520 5.224708 57.408213 57.398175 57.402554 57.412513 57.406715 57.404870 57.402706 57.402030 57.411082 57.396646 57.399157 57.388398 57.404854 57.382617 57.396583 57.395648 57.385936 80.069633 105.845354 105.846221 105.846470 105.840825 105.838850 1.083606511332D+03 PT5074S 2017-10-24T15:15:39.000+02:00 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 O O O O O N 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 -0.257916 -0.451410 -0.195091 -0.238619 -0.242479 -0.106981 -0.197788 -0.075996 -0.198868 -0.188479 -0.525322 -0.548645 -0.122729 -0.402219 0.357344 -0.692374 0.073548 -0.507334 0.107633 -0.523720 0.167274 0.171317 -0.220258 0.225221 0.280088 0.284123 0.266332 0.233245 0.220206 0.232382 0.230228 0.225746 0.230391 0.209687 0.234141 0.249659 0.209061 0.334123 0.370963 0.295837 0.243970 0.243710 0.00000 -13.99944 -10.02959 -10.02933 -9.98759 -9.98311 -9.97413 -9.96284 -9.93964 -9.93782 -9.93486 -9.93013 -9.92810 -9.92451 -9.92011 -9.91699 -9.90692 -9.90509 -9.89980 -1.04276 -1.00188 -0.95962 -0.94102 -0.92420 -0.85718 -0.80883 -0.76378 -0.73236 -0.71457 -0.69885 -0.67728 -0.66132 -0.64403 -0.62046 -0.59652 -0.58847 -0.56329 -0.54859 -0.52444 -0.52030 -0.51567 -0.49564 -0.47514 -0.47337 -0.46856 -0.46064 -0.44201 -0.43513 -0.42252 -0.41777 -0.40648 -0.40315 -0.40168 -0.39420 -0.38092 -0.37446 -0.37228 -0.36601 -0.36432 -0.36206 -0.35383 -0.34395 -0.33353 -0.33078 -0.32985 -0.32859 -0.32296 -0.31543 -0.30401 -0.29461 -0.28901 -0.28543 -0.28072 -0.27483 -0.25486 -0.23604 -0.22707 -0.22357 -0.19822 -0.17482 -0.08767 -0.04859 0.00274 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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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 1.13241 0.85926 0.94738 0.91226 1.03917 1.14160 1.23178 0.22900 0.35044 0.42164 1.13234 0.85947 0.94302 0.92603 1.21857 1.18207 1.03854 0.45138 0.39230 0.31261 1.13253 0.85914 0.97659 0.86416 1.22790 1.12428 1.02072 0.39580 0.26675 0.35857 1.13242 0.85924 0.95527 0.90955 0.95612 1.12779 1.32020 0.16733 0.35973 0.46757 1.13241 0.85924 0.95420 0.91013 1.06311 1.00963 1.33334 0.30341 0.22200 0.47102 1.15948 0.83072 0.83285 0.79597 1.12137 0.94573 0.91690 0.32599 0.15400 0.02314 1.17439 0.81395 0.72483 0.60766 0.88342 0.80711 0.89434 0.10675 0.02417 0.14406 1.17430 0.81403 0.72030 0.56091 0.84992 0.86429 0.91288 0.03143 -0.00423 0.15344 1.17423 0.81389 0.71849 0.60411 0.86780 0.87281 0.91682 0.01316 0.06564 0.14593 1.17448 0.81388 0.74108 0.59105 0.87329 0.75367 0.90907 0.06454 0.02480 0.22197 1.17426 0.81415 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-0.000004680 0.000006083 -0.000009911 -0.000005887 0.000000153 -0.000000245 0.000004040 -0.000014401 0.000000381 -0.000016551 0.000007911 -0.000032041 -0.000012061 0.000002649 -0.000019100 298.1855999999998 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000189307 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19793.inp" -scrdir="/scratch/" chk=000189307-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 000189307 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000043 0.129848 0.026130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.625114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2026.8354393223 268 628 268 84 84 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778881 0.000000 2.288962 4.844145 0.000000 6.487915 8.125225 6.406385 0.000000 6.206390 8.448932 5.311045 2.403089 0.000000 5.087280 4.750411 6.663815 5.109341 6.713357 0.000000 3.813515 3.602546 5.632003 5.411211 6.579563 1.500673 0.000000 4.247148 2.954757 6.367197 6.962318 8.076018 2.416670 1.557723 0.000000 2.489511 3.077634 4.134545 5.083961 5.731771 2.616495 1.539673 2.559094 0.000000 1.495244 2.468107 3.628068 6.127474 6.376175 3.897136 2.483481 2.914250 1.546856 0.000000 3.803459 2.428262 6.078222 7.756984 8.545019 3.804995 2.558489 1.537282 3.045646 2.542683 0.000000 5.742181 4.416898 7.816409 7.403401 8.873766 2.496276 2.412478 1.548775 3.821499 4.342504 2.654682 0.000000 2.408757 1.469840 4.694217 7.539158 7.910056 4.374734 2.967084 2.516642 2.605447 1.541431 1.542686 3.964805 0.000000 6.127407 5.313930 7.928605 6.298133 8.050868 1.506960 2.340007 2.465480 3.799022 4.775311 3.842267 1.581560 4.873278 0.000000 2.893679 4.422636 3.695222 3.752225 4.205599 3.257585 2.611825 3.965800 1.526436 2.474227 4.445429 5.021879 3.895950 4.626679 0.000000 5.374644 4.824328 6.755253 5.445112 6.950503 1.486113 2.514922 3.107852 3.044931 4.469125 4.551277 3.353842 4.889544 2.500126 3.650567 0.000000 2.475928 4.759428 2.434358 4.173225 3.762458 4.668248 3.877007 5.056041 2.528208 2.799201 5.219805 6.270364 4.294833 6.020416 1.429004 4.937117 0.000000 4.309077 5.641896 4.892695 2.511303 3.654513 3.077054 3.025905 4.561342 2.580262 3.740471 5.320001 5.250405 5.079788 4.441156 1.421297 3.535932 2.471932 0.000000 1.417807 4.060913 1.249078 5.659850 5.004042 5.452515 4.394874 5.200496 2.914332 2.497627 5.011152 6.613833 3.746145 6.696928 2.546558 5.650906 1.490270 3.845580 0.000000 3.747974 6.168253 2.882527 3.634965 2.520227 5.670695 5.082895 6.383354 3.862450 4.184245 6.595027 7.493910 5.695443 7.059228 2.494235 5.904739 1.428232 2.894309 2.487701 0.000000 5.082541 6.815877 5.075083 1.410167 2.326194 4.404614 4.407793 5.945123 3.828327 4.797838 6.617528 6.617238 6.248003 5.729809 2.402839 4.753914 2.776604 1.396182 4.266538 2.447222 0.000000 4.866718 7.039976 4.262348 2.319697 1.416401 5.525484 5.256947 6.719724 4.329394 4.980372 7.162155 7.604401 6.508137 6.899018 2.805137 5.792816 2.400581 2.465131 3.748560 1.389105 1.414310 0.000000 7.107052 9.071745 6.548920 1.491932 1.486021 6.519225 6.681492 8.231494 6.133292 7.006297 8.897544 8.791051 8.498826 7.753174 4.665670 6.783886 4.654336 3.682714 6.053465 3.676331 2.315202 2.312740 0.000000 4.114524 4.273440 5.882459 5.270114 6.468294 2.100311 1.115016 2.177771 2.160257 2.701939 2.763719 2.691022 3.291294 2.602493 2.840469 3.417515 4.034459 3.082195 4.639814 5.121056 4.348916 5.210606 6.523279 0.000000 4.301044 2.559910 6.344293 7.310648 8.350500 2.726079 2.166321 1.107392 2.745424 3.229144 2.144027 2.184185 2.719835 2.950062 4.207617 2.846108 5.224738 4.884803 5.255888 6.577614 6.259647 6.980170 8.552574 3.077434 0.000000 2.667491 2.728380 4.188333 5.596628 6.176867 2.901642 2.168799 2.776395 1.110340 2.149952 3.390392 4.091411 2.831418 4.105990 2.167133 2.775526 2.947409 3.173771 3.109554 4.259337 4.358633 4.794152 6.610161 3.077792 2.498337 0.000000 2.117375 3.420539 3.930779 5.961976 6.190563 4.211035 2.784964 3.376067 2.183673 1.110114 2.857208 4.593554 2.178930 4.978086 2.682116 5.062898 2.945736 3.761120 2.838220 4.152634 4.697876 4.863952 6.798369 2.534406 3.970228 3.074403 0.000000 4.562124 2.603813 6.848144 8.827837 9.619542 4.609272 3.529008 2.198755 4.033837 3.484130 1.104758 2.993747 2.159519 4.421464 5.485856 5.211762 6.214873 6.377084 5.865957 7.612602 7.691253 8.227339 9.981838 3.796150 2.494307 4.189690 3.855872 0.000000 4.188303 3.388998 6.391812 7.718732 8.531819 4.107081 2.843520 2.188756 3.473289 2.848471 1.109115 2.898732 2.177779 4.009924 4.657843 5.129427 5.418853 5.416181 5.310310 6.704204 6.644767 7.202165 8.843987 2.590401 3.078319 4.091007 2.716628 1.785529 0.000000 6.440488 4.694980 8.548764 8.322179 9.816469 3.258722 3.341362 2.214827 4.626621 5.126530 3.200430 1.103402 4.520622 2.244359 5.909820 3.746244 7.136211 6.170806 7.385640 8.395630 7.548789 8.537413 9.724312 3.767019 2.403075 4.682870 5.502906 3.182952 3.614643 0.000000 6.110172 4.934605 8.227234 7.772125 9.232519 3.243090 2.957101 2.199642 4.377118 4.644510 2.759597 1.106721 4.217198 2.222654 5.498919 4.330696 6.695956 5.708032 7.022164 7.888198 7.022001 7.992021 9.140267 2.819443 3.067531 4.843920 4.658158 3.048723 2.591084 1.782883 0.000000 2.640817 2.120517 4.785269 8.241073 8.405722 5.398321 3.943272 3.486906 3.532694 2.160067 2.194159 4.817665 1.110149 5.823752 4.634035 5.988426 4.789510 5.864620 4.016125 6.114900 6.929021 7.040181 9.101055 4.060181 3.762375 3.832475 2.437912 2.539034 2.472916 5.356033 4.880662 0.000000 6.615220 6.089713 8.356579 6.135633 8.008662 2.135440 2.843728 3.193680 4.321623 5.210097 4.348681 2.218440 5.427843 1.105691 4.929123 3.357989 6.317159 4.548977 7.109504 7.239476 5.722136 6.949749 7.595796 2.662733 3.893226 4.840251 5.182257 4.988255 4.235424 2.980781 2.344187 6.279085 0.000000 6.975410 5.965565 8.718700 6.791785 8.669205 2.147214 3.271601 3.257494 4.611117 5.695965 4.704075 2.251041 5.731776 1.103329 5.404171 2.548001 6.809855 5.114111 7.511982 7.807422 6.347765 7.572646 8.267234 3.673821 3.451165 4.719500 5.999854 5.139974 4.984832 2.424765 2.974206 6.723154 1.784940 0.000000 6.456851 5.879503 7.740379 5.638536 7.381314 2.114444 3.445889 3.989111 4.098731 5.544330 5.494126 3.872154 5.956379 2.730908 4.529124 1.103606 5.828635 4.131381 6.655201 6.656787 5.204191 6.357500 7.011368 4.205686 3.752453 3.858087 6.075325 6.097129 6.015004 4.129489 4.819991 7.053217 3.469766 2.368767 0.000000 4.960867 4.872118 6.026667 4.802354 6.101538 2.128329 2.828050 3.705288 2.797569 4.307570 4.979166 4.257521 4.989081 3.447892 3.055313 1.104514 4.209969 2.951376 4.999799 5.067888 4.039338 4.963115 6.029597 3.714920 3.405786 2.412682 4.944097 5.731395 5.567457 4.736006 5.183331 6.060679 4.182221 3.607980 1.778483 0.000000 5.348247 4.265122 6.880068 6.460556 7.788359 2.201141 2.823432 2.867588 3.278817 4.500616 4.261965 3.227136 4.603806 2.848828 4.209536 1.115090 5.379068 4.400560 5.824682 6.482711 5.655978 6.564702 7.749479 3.864225 2.244619 2.739402 5.255218 4.729493 5.028245 3.350399 4.308286 5.711173 3.886557 2.800381 1.795625 1.797942 0.000000 4.956622 5.807020 5.845594 2.849986 4.520927 2.282287 2.674372 4.187298 2.800640 4.117012 5.177418 4.585156 5.248735 3.555482 2.185031 2.892496 3.463671 1.096025 4.728728 3.990289 2.195493 3.471002 4.246356 2.735998 4.559072 3.365012 4.155869 6.193069 5.261692 5.484074 5.063287 6.123829 3.607620 4.159047 3.331290 2.574245 3.884925 0.000000 2.314290 0.993223 4.116321 8.135817 8.187126 5.327997 4.174274 3.802815 3.296083 2.578651 3.285815 5.312094 2.001120 6.075964 4.408880 5.299630 4.455176 5.733240 3.522754 5.800355 6.775086 6.807632 8.947399 4.828950 3.395557 2.863478 3.562565 3.534652 4.138330 5.637814 5.838803 2.386695 6.835783 6.731822 6.372802 5.147444 4.797452 6.068246 0.000000 4.063891 6.667047 2.574293 4.505643 2.862061 6.706108 6.029932 7.240682 4.717655 4.798772 7.304606 8.433438 6.249983 8.089148 3.478144 6.893270 2.189922 3.986415 2.677770 1.092373 3.453595 2.186147 4.245537 6.067205 7.395773 5.036003 4.759535 8.279461 7.416866 9.318858 8.809379 6.529402 8.286816 8.849523 7.669732 6.026272 7.397706 5.082314 6.163560 0.000000 7.791610 9.665385 7.121493 2.122348 2.122241 7.023584 7.334647 8.865682 6.768725 7.752688 9.634317 9.403887 9.223536 8.284698 5.332920 7.085940 5.326921 4.331985 6.697058 4.333802 3.032346 3.033318 1.103426 7.296399 9.084321 7.103346 7.658379 10.696782 9.667027 10.275424 9.840641 9.884146 8.191541 8.681775 7.201741 6.271266 8.045032 4.819393 9.514589 4.829320 0.000000 7.742420 9.769923 7.215064 2.122248 2.122056 7.115967 7.244119 8.798977 6.805882 7.574525 9.398968 9.276030 9.065658 8.236982 5.359137 7.548278 5.347525 4.357203 6.722252 4.352959 3.050460 3.050221 1.103000 6.929372 9.228972 7.401658 7.219115 10.497901 9.222764 10.254728 9.511017 9.601300 7.941712 8.793936 7.756630 6.884790 8.546260 4.843927 9.678777 4.849256 1.840808 0.000000 C17H19NO5 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 0 298.1855999999998 AuxInfo=1/0/N:16,12,14,11,18,20,23,8,15,17,13,21,22,9,7,10,19,6,2,3,4,5,1/CRV:5.3,6.3,9.3,10.3,12.3,13.3,17.3,20.1/rA:42OOO1OONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s1s9;s8;s8;s2s10s11;s6s12;s9;s6;s15;s15;s1s3s17;s17;s4s18;s5s20s21;s4s5;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s18;s2;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947400 0.1987661 0.1412254 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= 15576 NPrTT= 79941 LenC2= 13766 LenP2D= 44111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 260 260 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1088.32906397873 -1088.25251800380 0.076545974927 -1088.52189725553 -0.269379251729 -1088.53546042267 -0.013563167144 -1088.67362584698 -0.138165424303 -1088.67877052566 -0.005144678687 -1088.67981796122 -0.001047435558 -1088.68010008038 -0.000282119162 -1088.68011625397 -0.000016173582 -1088.68010421312 0.000012040849 -1088.68010397062 0.000000242493 -1088.68010469402 -0.000000723399 -1088.68010492342 -0.000000229395 -1088.68010500527 -0.000000081847 -1088.68010501029 -0.000000005022 -1088.68010501074 -0.000000000447 -1088.68010501074 -0.000000000002 -1088.68010501078 -0.000000000046 -1088.68010501 18 1.083606583979e+03 -6.595846741246e+03 2.396724612934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419918. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.89D+02 1.51D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 2.35D+02 2.84D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.06D+00 9.65D-02. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 8.52D-04 2.84D-03. 89 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.31D-07 4.75D-05. 11 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.27D-11 2.28D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 3.43D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.77D-15 Solved reduced A of dimension 606 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.201 10.097 222.155 -2.836 4.624 129.339 425.988 22.767 454.816 4.065 25.217 229.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5054.700S 2017-10-24T15:36:54.000+02:00 -18.82659 -18.82228 -18.80535 -18.76147 -18.75563 -13.99943 -10.02959 -10.02932 -9.98759 -9.98311 -9.97413 -9.96285 -9.93964 -9.93782 -9.93486 -9.93014 -9.92810 -9.92451 -9.92010 -9.91699 -9.90692 -9.90509 -9.89980 -1.04276 -1.00188 -0.95962 -0.94103 -0.92420 -0.85718 -0.80882 -0.76378 -0.73236 -0.71457 -0.69885 -0.67728 -0.66132 -0.64403 -0.62046 -0.59652 -0.58847 -0.56329 -0.54859 -0.52444 -0.52030 -0.51566 -0.49564 -0.47514 -0.47336 -0.46856 -0.46064 -0.44201 -0.43513 -0.42252 -0.41777 -0.40648 -0.40314 -0.40168 -0.39420 -0.38092 -0.37446 -0.37228 -0.36601 -0.36432 -0.36206 -0.35383 -0.34395 -0.33353 -0.33078 -0.32985 -0.32859 -0.32296 -0.31543 -0.30401 -0.29461 -0.28901 -0.28543 -0.28072 -0.27483 -0.25486 -0.23604 -0.22707 -0.22358 -0.19821 -0.17482 -0.08767 -0.04859 0.00274 0.01408 0.02888 0.04002 0.05651 0.06268 0.06880 0.07337 0.08581 0.08919 0.09141 0.09592 0.09745 0.10432 0.11487 0.11941 0.12786 0.13143 0.13642 0.14071 0.14529 0.15091 0.15325 0.15875 0.16484 0.16707 0.16840 0.16978 0.17632 0.17754 0.19127 0.19502 0.20379 0.21183 0.21422 0.21746 0.22074 0.22228 0.23443 0.23568 0.24526 0.24666 0.25136 0.26421 0.26533 0.26979 0.27242 0.28118 0.28315 0.29309 0.29644 0.30442 0.31333 0.32168 0.32747 0.33292 0.33780 0.34234 0.35095 0.35466 0.35860 0.36383 0.37548 0.38256 0.38786 0.39164 0.39422 0.40361 0.40661 0.41193 0.41631 0.42694 0.43496 0.43958 0.44704 0.44833 0.45914 0.46474 0.47379 0.47677 0.49263 0.50394 0.51224 0.51842 0.52428 0.53772 0.54813 0.55736 0.57780 0.58193 0.59446 0.61036 0.61296 0.64433 0.65398 0.67388 0.69585 0.71536 0.73567 0.75208 0.75242 0.75949 0.78801 0.79238 0.79736 0.80634 0.81350 0.82326 0.83169 0.84700 0.86057 0.87169 0.88041 0.88941 0.90658 0.91449 0.92885 0.94697 0.95015 0.96339 0.97326 0.98285 0.99429 1.00602 1.01001 1.02378 1.04516 1.04922 1.06367 1.06636 1.07058 1.07810 1.09610 1.11338 1.12212 1.13500 1.14980 1.15619 1.16735 1.18352 1.19356 1.20561 1.23216 1.24825 1.28218 1.30192 1.34017 1.34148 1.37688 1.42850 1.48322 1.52179 1.56829 1.65200 1.69968 1.73905 1.75838 1.78147 1.81097 22.29132 22.44084 22.46394 22.49827 22.54110 22.55956 22.56879 22.57516 22.59927 22.62585 22.65527 22.66809 22.69564 22.70513 22.71613 22.73768 22.78822 31.57621 41.51586 41.52113 41.52473 41.54295 41.57286 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 O O O O O N 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 -0.264965 -0.456336 -0.226446 -0.255241 -0.258515 -0.106208 -0.180586 -0.077086 -0.192928 -0.167890 -0.523187 -0.538332 -0.123260 -0.410075 0.358787 -0.675807 0.060082 -0.501857 0.110161 -0.503556 0.174530 0.177820 -0.203921 0.221099 0.281837 0.286389 0.252653 0.236183 0.214842 0.231587 0.226628 0.225652 0.233165 0.210276 0.231662 0.245291 0.206140 0.334819 0.366317 0.296459 0.241793 0.242023 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 O O O O O N C C C C C C C C C C C C C C C C C -0.264965 -0.090018 -0.226446 -0.255241 -0.258515 -0.106208 0.040513 0.204751 0.093461 0.084763 -0.072162 -0.080117 0.102392 0.033365 0.358787 0.007287 0.060082 -0.167039 0.110161 -0.207097 0.174530 0.177820 0.279895 0.00000 2.74022578e-01 -2.03083787e+00 -5.94068488e-01 2.59200982e+02 1.00972832e+01 2.22154538e+02 -2.83644234e+00 4.62362343e+00 1.29338533e+02 -12.4029 -7.8315 -0.0005 0.0002 0.0007 1.7879 5.4569 43.5349 61.7257 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9630 43.4967 61.6958 83.4884 104.7353 109.3765 122.2924 132.5458 153.5060 195.9184 216.9707 219.7289 239.1987 254.2595 282.2210 300.0740 312.1792 343.5827 358.9142 361.3661 393.8579 415.1200 436.7875 454.9159 456.6886 494.6717 531.4095 565.1664 572.3256 601.2660 630.4722 649.8105 668.8042 681.5400 703.6747 707.7459 735.5198 751.8215 777.7302 790.2311 805.3629 830.1915 839.7119 856.4420 870.7713 906.0276 913.9497 924.3393 942.2775 959.8831 970.1679 980.1978 987.6268 993.8554 1008.5849 1051.1567 1055.1828 1065.1146 1067.9779 1085.1707 1110.4751 1119.5951 1124.6588 1131.7441 1138.1217 1152.5398 1174.7888 1178.7947 1188.2691 1192.1113 1215.7326 1224.6934 1238.3235 1254.3623 1263.3381 1268.8846 1279.2161 1295.0716 1303.6275 1310.0409 1316.5606 1321.4725 1344.8043 1352.7970 1359.2373 1362.3908 1378.0724 1381.0766 1406.9392 1423.7010 1433.1579 1451.3577 1468.6657 1470.5847 1477.0037 1479.4511 1483.3011 1487.5223 1605.1198 1613.5828 1645.9918 2901.5909 2915.0507 2966.2838 2971.5484 2981.6671 2991.6887 2992.4148 3005.4204 3010.0791 3018.0499 3031.3156 3056.7907 3060.0946 3079.3047 3084.9220 3097.9833 3116.1699 3185.5591 3534.8900 2.2556 5.9721 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