Gaussian 09 GINC-KIMIK2026 CBGUSER 000145968 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,13,14,18,21,19,23,22,16,17,15,11,10,12,20,3,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56O1ONCCCCC3CCCCC3CC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;;s10;s10;s8;s13;s11;;s15s16;s14;;s1s3s12;s18s19;s16;s19s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s18;s19;s19;s21;s22;s23;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4741.inp" -scrdir="/scratch/" chk=000145968.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145968 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 16 17 18 18 19 19 19 19 21 22 22 23 20 3 56 20 55 5 6 24 25 7 26 27 8 28 29 9 30 31 13 32 33 34 35 11 12 36 37 15 38 39 20 40 41 14 42 18 43 44 17 45 17 22 46 47 48 21 49 21 23 50 51 52 23 53 54 1.2292 1.401 0.9722 1.3714 1.0135 1.5317 1.5317 1.097 1.0973 1.5292 1.096 1.0964 1.5009 1.0966 1.0971 1.5204 1.0962 1.0962 1.3415 1.0873 1.0947 1.0947 1.0944 1.5349 1.5302 1.0973 1.0973 1.5007 1.0969 1.0962 1.5137 1.0968 1.0961 1.5005 1.0878 1.5009 1.0968 1.0968 1.3414 1.0871 1.5001 1.501 1.0964 1.0969 1.0875 1.3415 1.0874 1.5004 1.4998 1.0964 1.097 1.0881 1.3418 1.0878 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 20 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 13 7 7 7 33 33 34 11 11 11 12 12 36 10 10 10 15 15 38 10 10 10 20 20 40 8 8 14 13 13 13 18 18 43 11 11 17 17 17 17 22 22 46 15 15 16 14 14 21 21 21 21 23 23 50 1 1 3 18 18 19 16 16 23 19 19 22 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 14 14 14 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 56 20 55 55 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 13 32 32 33 34 35 34 35 35 12 36 37 36 37 37 15 38 39 38 39 39 20 40 41 40 41 41 14 42 42 18 43 44 43 44 44 17 45 45 22 46 47 46 47 47 16 48 48 21 49 49 23 50 51 50 51 51 3 12 12 19 52 52 23 53 53 22 54 54 100.1937 115.9432 117.0324 126.5141 113.0579 109.3941 109.4605 108.5114 109.484 106.7325 111.2074 110.3932 109.4544 108.8015 109.7109 107.1847 112.8903 108.9716 109.1939 108.3305 110.7537 106.4809 111.4933 109.853 109.868 109.047 109.2283 107.2501 123.9024 116.6073 119.4901 110.9865 111.0078 110.2686 108.2816 108.0953 108.0953 114.9758 107.9958 109.4385 108.9412 108.637 106.5237 112.8027 108.4449 110.0908 107.9077 111.2543 106.0492 112.8708 109.2266 110.9646 109.3192 108.0702 106.1583 123.538 119.3678 117.088 111.7613 110.9256 108.2722 108.2615 110.9692 106.5342 123.5995 116.8192 119.5812 110.9914 108.6065 111.0027 108.582 110.9723 106.5253 123.4418 119.4383 117.1136 123.4072 117.1712 119.4216 111.3823 108.6483 110.7548 108.621 110.8464 106.4139 125.4241 121.6614 112.9131 124.2521 119.0928 116.6549 123.5359 117.1211 119.3418 123.7633 116.9434 119.2897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 2 2 55 55 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 28 28 29 29 5 5 5 30 30 30 31 31 31 6 6 32 32 12 12 12 36 36 36 37 37 37 11 11 11 36 36 36 37 37 37 10 10 38 38 39 39 10 10 40 40 41 41 8 8 8 42 42 42 13 13 43 43 44 44 11 11 45 45 22 22 46 46 47 47 17 17 46 46 47 47 14 14 49 49 23 23 50 50 51 51 21 21 50 50 51 51 16 16 53 53 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 3 3 20 20 20 20 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 9 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 20 20 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 20 55 1 12 1 12 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 13 32 13 32 13 32 33 34 35 33 34 35 33 34 35 14 42 14 42 15 38 39 15 38 39 15 38 39 20 40 41 20 40 41 20 40 41 17 45 17 45 17 45 1 3 1 3 1 3 18 43 44 18 43 44 21 49 21 49 21 49 16 48 16 48 15 48 15 48 15 48 23 53 23 53 23 53 19 52 19 52 18 52 18 52 18 52 22 54 22 54 22 54 19 54 19 54 -95.2012 92.4518 0.0082 -179.5768 171.5207 -8.0643 -178.7839 60.3476 -57.4021 -57.7416 -178.6101 63.6402 58.8806 -61.9879 -179.7376 -60.9968 178.5963 62.6632 177.4623 57.0554 -58.8778 61.3256 -59.0813 -175.0145 178.7937 57.7913 -59.965 -59.4069 179.5907 61.8344 57.562 -63.4405 178.8033 116.4816 -63.6941 -122.7455 57.0788 -6.3129 173.5114 60.3288 -60.149 -179.917 -178.1995 61.3227 -58.4453 -61.2843 178.2379 58.47 179.4721 0.4044 -0.3474 -179.415 -61.6561 178.8824 63.2682 176.4863 57.0249 -58.5893 60.9072 -58.5542 -174.1684 -57.9564 -179.785 63.5192 63.3879 -58.4407 -175.1365 179.0507 57.2221 -59.4736 119.8616 -60.0432 -120.3667 59.7285 -4.4266 175.6687 90.406 -89.9913 -147.8176 31.7851 -32.6936 146.9091 120.0862 -0.8354 -117.3941 -60.8265 178.252 61.6933 119.9405 -59.9627 -117.6017 62.4951 -1.0249 179.0718 179.9976 0.9412 -0.1001 -179.1565 119.9178 -61.0054 -120.7869 58.2899 -3.996 175.0807 -119.7113 59.8852 120.9787 -59.4248 4.2199 -176.1836 -179.0082 0.8318 0.893 -179.267 118.6463 -61.1973 -121.7469 58.4096 -5.2071 174.9494 -117.1034 62.1995 123.2736 -57.4235 6.6981 -173.9991 178.3563 -0.9312 -1.2318 179.4808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 336 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 56 56 56 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= 20910 NPrTT= 103867 LenC2= 17940 LenP2D= 53247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.19D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00248 0.00363 0.00383 0.00401 0.00436 0.00499 0.00560 0.00610 0.00675 0.00756 0.00760 0.00767 0.00779 0.01142 0.01305 0.01505 0.01625 0.01627 0.01631 0.01633 0.01674 0.01717 0.01977 0.02458 0.02769 0.02891 0.03370 0.03485 0.03540 0.03584 0.03813 0.04127 0.04185 0.04338 0.04472 0.04715 0.04843 0.04870 0.04923 0.04963 0.05116 0.05421 0.05481 0.05504 0.05555 0.05608 0.05718 0.06212 0.06523 0.06578 0.07342 0.07950 0.08434 0.08467 0.08495 0.08601 0.09229 0.09409 0.09502 0.09712 0.09943 0.10017 0.12242 0.12378 0.12457 0.12516 0.12767 0.12985 0.12996 0.13210 0.13390 0.14737 0.15674 0.15919 0.15969 0.15982 0.15993 0.15997 0.16000 0.16001 0.16008 0.16023 0.16089 0.16243 0.18428 0.20578 0.21352 0.21784 0.21920 0.21943 0.21963 0.21988 0.22003 0.22013 0.22013 0.22128 0.22149 0.22321 0.22928 0.23643 0.23878 0.25210 0.27348 0.28454 0.29019 0.29469 0.29554 0.29839 0.30176 0.30536 0.31445 0.32027 0.32136 0.32302 0.32303 0.32343 0.32407 0.32761 0.33043 0.33590 0.33885 0.33967 0.33990 0.34005 0.34013 0.34021 0.34026 0.34034 0.34042 0.34050 0.34076 0.34082 0.34092 0.34113 0.34120 0.34157 0.34166 0.34270 0.34333 0.34363 0.34520 0.34602 0.34866 0.35048 0.35074 0.35094 0.35098 0.35118 0.35135 0.35224 0.38219 0.44320 0.46270 0.50136 0.52414 0.56862 0.56876 0.56951 0.60700 0.87580 2.13113 RFO step: Lambda=-5.97027961D-08. 1 2 0.00101524 0.00000072 0.00000030 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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2.08244 2.56519 2.08200 2.08195 1.74791 2.05712 1.96029 2.26519 1.98101 1.90245 1.91327 1.89252 1.90953 1.86113 1.97562 1.91505 1.90480 1.91387 1.90018 1.85001 1.97973 1.89346 1.90022 1.91190 1.90815 1.86698 1.96790 1.90002 1.90997 1.91378 1.91572 1.85284 2.18219 2.02674 2.07397 1.93514 1.93412 1.94656 1.87763 1.87993 1.88793 1.98185 1.91345 1.90588 1.91209 1.88331 1.86334 1.96384 1.88233 1.90586 1.91061 1.92217 1.87662 1.96736 1.91647 1.89979 1.91683 1.88444 1.87641 2.18904 2.07745 2.01539 1.93021 1.90626 1.92454 1.92286 1.90623 1.87293 2.18168 2.02792 2.07355 1.96222 1.89564 1.92046 1.89556 1.92345 1.86346 2.17953 2.07253 2.03113 2.18701 2.01603 2.07891 1.95537 1.90613 1.91355 1.90347 1.91504 1.86818 2.04892 2.19971 2.03454 2.17187 2.07951 2.03148 2.18503 2.02336 2.07472 2.17384 2.03001 2.07917 0.02509 3.13325 -0.01781 3.11722 -3.11915 0.01588 -3.02508 1.11402 -0.90606 -0.91392 -3.05800 1.20510 1.11718 -1.02691 -3.04698 -1.08503 3.06956 1.04367 3.08142 0.95282 -1.07307 1.05796 -1.07064 -3.09653 3.11625 0.98843 -1.02954 -1.02220 3.13317 1.11520 0.99462 -1.13319 3.13202 2.03071 -1.08464 -2.13418 1.03365 -0.09356 3.07427 1.06480 -1.01904 -3.12343 -3.09836 1.10098 -1.00341 -1.06937 3.12998 1.02559 -3.08421 0.00001 0.03049 3.11471 -1.18978 2.98441 0.95015 2.94843 0.83944 -1.19483 0.91262 -1.19637 3.05255 -1.27053 2.86948 0.81972 0.87519 -1.26798 2.96544 2.89756 0.75439 -1.29538 2.04868 -1.08378 -2.14181 1.00892 -0.08205 3.06868 1.09642 -2.03797 -3.04379 0.10500 -1.00267 2.14613 1.95795 -0.16100 -2.21505 -1.12807 3.03616 0.98211 1.96143 -1.12591 -2.21264 0.98320 -0.15959 3.03625 3.13506 -0.00576 -0.01589 3.12648 2.22387 -0.91848 -1.96117 1.17966 0.07285 -3.06950 -2.09240 1.03658 2.09260 -1.06161 0.05694 -3.09726 -3.08110 0.03200 0.00445 3.11755 2.02425 -1.08956 -2.14815 1.02123 -0.10630 3.06307 -2.00773 1.11366 2.16313 -0.99866 0.12197 -3.03982 3.12717 0.00631 -0.00146 -3.12233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000012 0.006048 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.237172e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 16 17 18 18 19 19 19 19 21 22 22 23 20 3 56 20 55 5 6 24 25 7 26 27 8 28 29 9 30 31 13 32 33 34 35 11 12 36 37 15 38 39 20 40 41 14 42 18 43 44 17 45 17 22 46 47 48 21 49 21 23 50 51 52 23 53 54 1.2858 1.4392 1.0153 1.374 1.0179 1.5445 1.5566 1.1091 1.1101 1.545 1.1086 1.1088 1.515 1.1103 1.1091 1.5451 1.11 1.1098 1.3589 1.1029 1.1068 1.1063 1.1061 1.5553 1.5564 1.1076 1.1084 1.5159 1.1095 1.1044 1.5167 1.1077 1.1067 1.5219 1.1017 1.5219 1.1083 1.1084 1.3587 1.1033 1.5216 1.5207 1.1124 1.1067 1.1013 1.3582 1.1011 1.522 1.5225 1.1111 1.1063 1.102 1.3574 1.1017 1.1017 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 20 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 13 7 7 7 33 33 34 11 11 11 12 12 36 10 10 10 15 15 38 10 10 10 20 20 40 8 8 14 13 13 13 18 18 43 11 11 17 17 17 17 22 22 46 15 15 16 14 14 21 21 21 21 23 23 50 1 1 3 18 18 19 16 16 23 19 19 22 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 14 14 14 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 56 20 55 55 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 13 32 32 33 34 35 34 35 35 12 36 37 36 37 37 15 38 39 38 39 39 20 40 41 40 41 41 14 42 42 18 43 44 43 44 44 17 45 45 22 46 47 46 47 47 16 48 48 21 49 49 23 50 51 50 51 51 3 12 12 19 52 52 23 53 53 22 54 54 100.1406 117.8561 112.3178 129.7878 113.5089 109.0011 109.6206 108.4366 109.4052 106.6319 113.1928 109.7214 109.1364 109.6584 108.8741 105.9996 113.4301 108.4854 108.8798 109.5412 109.3307 106.968 112.7566 108.8626 109.4311 109.6519 109.7578 106.1628 125.0304 116.1236 118.8295 110.8753 110.8202 111.5294 107.5797 107.711 108.1684 113.5443 109.638 109.2034 109.5582 107.8997 106.761 112.513 107.8571 109.1981 109.4734 110.1306 107.5193 112.733 109.8066 108.8447 109.8213 107.9691 107.5088 125.4221 119.0274 115.4756 110.5877 109.2226 110.2696 110.1709 109.2211 107.3113 124.9973 116.1924 118.8083 112.4245 108.6167 110.0319 108.6121 110.2057 106.7644 124.8799 118.7454 116.3746 125.3126 115.5053 119.1108 112.0305 109.2182 109.6356 109.0616 109.7236 107.0396 117.3831 126.0426 116.5732 124.4327 119.1507 116.3977 125.1927 115.9318 118.8717 124.553 116.3099 119.1272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 2 2 55 55 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 28 28 29 29 5 5 5 30 30 30 31 31 31 6 6 32 32 12 12 12 36 36 36 37 37 37 11 11 11 36 36 36 37 37 37 10 10 38 38 39 39 10 10 40 40 41 41 8 8 8 42 42 42 13 13 43 43 44 44 11 11 45 45 22 22 46 46 47 47 17 17 46 46 47 47 14 14 49 49 23 23 50 50 51 51 21 21 50 50 51 51 16 16 53 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 3 3 20 20 20 20 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 9 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 20 20 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 20 55 1 12 1 12 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 13 32 13 32 13 32 33 34 35 33 34 35 33 34 35 14 42 14 42 15 38 39 15 38 39 15 38 39 20 40 41 20 40 41 20 40 41 17 45 17 45 17 45 1 3 1 3 1 3 18 43 44 18 43 44 21 49 21 49 21 49 16 48 16 48 15 48 15 48 15 48 23 53 23 53 23 53 19 52 19 52 18 52 18 52 18 52 22 54 22 54 22 54 19 54 19 1.4716 179.4417 -1.0521 178.5902 -178.6082 1.0341 -173.3447 63.8092 -51.9329 -52.3776 -175.2236 69.0343 63.9903 -58.8557 -174.5978 -62.1813 175.8638 59.7892 176.5348 54.5798 -61.4947 60.6025 -61.3525 -177.427 178.5674 56.6498 -58.9736 -58.5516 179.5307 63.9073 57.008 -64.9096 179.467 116.3491 -62.146 -122.286 59.219 -5.3699 176.135 61.004 -58.3928 -178.9656 -177.5249 63.0783 -57.4945 -61.2715 179.3317 58.7589 -176.6956 0.006 1.762 178.4637 -68.2094 170.949 54.3934 168.889 48.0474 -68.5082 52.2404 -68.6012 174.8433 -72.7615 164.4414 47.0027 50.184 -72.613 169.9483 166.0552 43.2582 -74.1805 117.3547 -62.1193 -122.7353 57.7907 -4.7219 175.8042 62.8341 -116.7731 -174.3771 6.0157 -57.4345 122.9583 112.1386 -9.2654 -126.9566 -64.6669 173.9291 56.2379 112.415 -64.4712 -126.7433 56.3706 -9.1109 174.0029 179.627 -0.3243 -0.9117 179.137 127.4609 -52.5867 -112.3176 67.6347 4.2196 -175.828 -119.9172 59.3566 119.8588 -60.8674 3.2268 -177.4995 -176.5222 1.8337 0.261 178.6169 115.9791 -62.4179 -123.0797 58.5233 -6.0882 175.5148 -115.0485 63.7893 123.9198 -57.2424 6.9685 -174.1938 179.174 0.3667 -0.0802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 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6PZ 23 C 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 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 1 0.6554 3.3277 3.2148 4.6731 -143.4588 -120.7204 -138.4559 0.8043 1.8836 6.7851 -9.2471 13.4913 -4.2442 0.8043 1.8836 6.7851 19.2560 110.0296 8.7157 7.6930 -18.8123 19.5144 23.2186 9.6152 20.5569 -12.1971 -7607.8047 -4399.6799 -1709.7807 54.8529 -14.2798 -13.3738 -30.1931 -56.3571 36.4162 -2073.3044 -1534.3984 -1042.8100 10.0530 1.8254 -6.0529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:9,7,5,4,6,8,13,14,18,21,19,23,22,16,17,15,11,10,12,20,3,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56O1ONCCCCC3CCCCC3CC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;;s10;s10;s8;s13;s11;;s15s16;s14;;s1s3s12;s18s19;s16;s19s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s18;s19;s19;s21;s22;s23;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1957017 0.1765500 0.1163107 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= 279 279 279 280 280 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20910 NPrTT= 103867 LenC2= 18000 LenP2D= 53543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.39D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 285 285 285 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -985.016610888374 -984.908501981699 0.108108906676 -985.391724950893 -0.483222969194 -985.216630681098 0.175094269795 -985.574400846747 -0.357770165650 -985.639412743382 -0.065011896635 -985.641400952709 -0.001988209327 -985.642254538921 -0.000853586212 -985.642366090352 -0.000111551431 -985.642377760235 -0.000011669883 -985.642338943470 0.000038816765 -985.642342855720 -0.000003912250 -985.642341700962 0.000001154758 -985.642344631217 -0.000002930255 -985.642344716048 -0.000000084831 -985.642344721794 -0.000000005746 -985.642344722031 -0.000000000237 -985.642344722088 -0.000000000057 -985.642344722115 -0.000000000027 -985.642344722 19 9.818646629336e+02 -6.135032424588e+03 2.247566662777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 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. 2.57845846e-01 1.30919884e+00 1.26478461e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003565322 -0.010879048 -0.047165606 -0.024991184 0.005261858 -0.003386111 0.005247568 -0.004436552 0.004448366 0.002591383 -0.000733094 -0.000768848 -0.009464014 0.002015785 0.000926985 -0.002803515 -0.002749782 0.002725853 0.005243448 0.000190456 0.000962020 -0.005083290 0.010394273 0.003585356 -0.000209837 0.003302390 -0.005991375 0.002997692 0.006223390 0.001661312 0.003641974 -0.000652517 0.001948918 -0.005316228 -0.003701833 0.008794105 0.000930480 -0.007119144 0.000882321 0.000012632 -0.000585941 -0.000466845 -0.003437007 0.008914656 0.000110141 0.001107942 0.000609732 -0.004839885 0.006073956 -0.003873059 -0.003566234 -0.002720646 -0.001510930 0.004132074 0.001229785 -0.004742874 -0.000621230 0.009169748 -0.009225625 0.042675022 0.005520092 -0.002649309 -0.003432575 0.005363110 0.001698388 -0.000849645 -0.002415050 -0.004464663 -0.001518495 -0.003857572 0.007093300 0.000826007 -0.006390251 -0.004359459 -0.002477361 0.003738502 -0.006339274 -0.000155730 0.006758953 0.004178296 0.001002004 -0.006802128 0.000856369 0.006884647 0.006625172 0.002775187 0.001825105 -0.004409350 0.006407865 0.003053040 -0.007395869 -0.004554371 -0.000907225 -0.006313221 -0.006496275 -0.003285499 0.003867923 -0.005814984 -0.002534037 0.005908923 0.003177699 0.002073187 -0.001709364 0.003159843 -0.008024721 -0.001766422 0.007740679 0.002955496 0.002994175 -0.002473695 0.005617616 0.005232021 0.007421247 0.003649608 -0.002881595 -0.000846175 -0.006161916 -0.003194269 0.001265316 0.008587711 0.002181292 -0.003878913 -0.003790487 0.006774976 0.005271340 0.000750452 -0.009102223 -0.002269407 0.000510774 0.006804332 -0.004921933 0.004189105 0.004017982 -0.004154477 0.008009752 0.007194533 0.000153941 -0.007811471 0.001526247 -0.001927482 0.005333817 -0.006055740 0.002045734 -0.004878405 -0.003911904 0.003771274 -0.006526859 0.003443411 -0.009862427 -0.001664304 -0.002627799 0.002974223 -0.003928819 0.003580382 -0.001774819 0.008128099 -0.004960434 0.003305293 -0.005970685 0.004073707 -0.001930652 0.007942180 -0.003235733 -0.000123731 0.007169631 0.003636981 0.018843911 -0.020636337 0.047165606 0.007349709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.673582209662 -985.673603773694 -0.000021564032 -985.673603697359 0.000000076335 -985.673603876574 -0.000000179215 -985.673603883761 -0.000000007186 -985.673603887702 -0.000000003941 -985.673603888427 -0.000000000725 -985.673603888437 -0.000000000010 -985.673603888 8 9.803843684801e+02 -6.124809990798e+03 2.242835110984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 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 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 -18.813980 -18.748716 -14.085954 -10.013412 -9.919267 -9.908466 -9.898170 -9.897950 -9.896497 -9.896299 -9.895960 -9.895605 -9.894793 -9.894528 -9.893274 -9.892729 -9.891745 -9.891174 -9.889982 -9.880922 -9.875969 -9.871406 -9.864364 -1.018116 -0.936342 -0.800170 -0.740374 -0.735216 -0.726532 -0.714826 -0.700894 -0.684683 -0.669105 -0.648828 -0.628518 -0.607577 -0.589512 -0.579467 -0.560209 -0.534652 -0.521378 -0.499204 -0.493529 -0.490800 -0.488377 -0.485224 -0.480993 -0.452775 -0.416840 -0.412596 -0.410425 -0.406408 -0.400189 -0.393279 -0.389838 -0.387168 -0.381491 -0.374576 -0.369239 -0.361788 -0.357496 -0.353342 -0.346966 -0.345982 -0.341120 -0.334750 -0.328159 -0.324786 -0.314598 -0.311435 -0.308144 -0.301320 -0.298047 -0.296090 -0.293343 -0.292058 -0.290401 -0.284444 -0.276817 -0.267711 -0.265128 -0.260671 -0.224421 -0.214289 -0.210349 -0.208485 -0.201490 -0.198258 -0.034314 -0.030263 -0.015644 -0.001072 0.000510 0.012842 0.043269 0.075528 0.083779 0.092612 0.098707 0.101362 0.104184 0.109800 0.111113 0.115610 0.119083 0.120799 0.127680 0.129563 0.132727 0.135919 0.138334 0.145677 0.146941 0.149332 0.150990 0.156977 0.157280 0.161587 0.164493 0.166128 0.167427 0.175277 0.175680 0.178959 0.181028 0.185173 0.188648 0.191385 0.197460 0.198096 0.202202 0.204786 0.205170 0.212089 0.220283 0.224740 0.235089 0.245598 0.253214 0.254122 0.257875 0.262028 0.265791 0.266595 0.274637 0.280575 0.284708 0.292543 0.297420 0.298027 0.306618 0.308329 0.313006 0.315300 0.319225 0.326850 0.332399 0.337403 0.339727 0.346363 0.348904 0.352353 0.358353 0.359929 0.362961 0.369686 0.374868 0.378319 0.384183 0.385843 0.391986 0.395929 0.406950 0.412186 0.417920 0.419340 0.429688 0.432621 0.433663 0.441204 0.444139 0.451460 0.461257 0.463940 0.469068 0.474670 0.481173 0.489944 0.500231 0.504523 0.509026 0.519496 0.524536 0.535529 0.542586 0.543702 0.555739 0.560880 0.570923 0.573200 0.584569 0.592488 0.615671 0.620207 0.630182 0.635719 0.640936 0.646874 0.650194 0.666273 0.685373 0.692517 0.717384 0.722535 0.757110 0.769959 0.791373 0.796497 0.813992 0.830260 0.847544 0.859497 0.884570 0.896132 0.908742 0.924864 0.933702 0.938190 0.946127 0.963815 0.970197 0.976075 0.987126 1.001968 1.014616 1.021982 1.027718 1.033904 1.055803 1.066959 1.086018 1.088262 1.094493 1.107815 1.111807 1.119906 1.127673 1.139055 1.146531 1.158641 1.165091 1.174514 1.195196 1.206042 1.213926 1.225242 1.237828 1.248782 1.284793 1.319480 1.323551 1.329461 1.338775 1.351488 1.370356 1.375126 1.376489 1.391359 1.408908 1.425517 1.461297 1.597336 1.729137 22.367034 22.396692 22.416418 22.452501 22.474304 22.536603 22.566012 22.604419 22.618138 22.635686 22.646110 22.655040 22.659429 22.664714 22.681687 22.699422 22.704021 22.726296 22.738310 22.758791 31.416569 41.443648 41.561231 29.118622 29.117959 22.045866 15.957458 15.956313 15.958797 15.957212 15.957323 15.957282 15.956036 15.956534 15.957466 15.956351 15.956901 15.956935 15.956011 15.957133 15.957417 15.957784 15.958486 15.958931 15.957766 15.957517 2.351382 2.704819 2.282066 1.435282 1.432037 1.424521 1.421264 1.440632 1.494704 1.452473 1.520012 1.531762 1.542790 1.617593 1.549942 1.518100 1.463588 1.449925 1.235644 1.086003 1.738245 1.185151 1.264068 1.204914 1.403740 1.179917 1.020865 1.080485 1.103273 1.086003 1.136089 1.054050 1.200395 1.160073 1.072943 1.410994 1.196191 1.889773 1.454995 1.365471 1.430750 1.196125 1.340900 1.180599 1.239175 1.323101 1.171455 1.257323 1.427374 1.131347 1.194703 1.208377 1.350106 1.335578 1.541738 1.143907 1.253879 1.323098 1.063450 2.304717 1.180355 1.207617 1.279310 2.244439 1.272491 2.126087 1.413354 1.383717 2.272239 1.946417 1.507505 1.359578 1.623506 0.998650 0.997315 1.006347 1.043152 1.065787 1.102579 1.077224 0.994408 1.092051 1.102187 1.046991 1.126930 1.147804 1.214430 1.284892 1.107666 1.174837 1.283719 1.189409 1.170994 1.137488 1.141833 1.174980 1.265315 1.254933 1.330540 1.194176 1.318672 1.334297 1.206106 1.197088 0.984797 1.196169 1.262326 1.253035 1.317968 1.272077 1.361321 1.263465 1.331951 1.307703 1.171240 1.328179 1.170100 1.365259 1.270852 1.164927 1.275069 1.352661 1.219871 1.230069 1.304476 1.329760 1.610304 1.373536 1.523102 1.395979 1.497712 1.853845 1.657368 1.445815 1.465506 1.436936 1.726334 1.611432 1.401357 1.713673 1.474588 1.940041 1.610684 1.492181 1.771863 1.893562 1.712659 1.765258 1.582872 2.132392 1.914983 1.825133 1.911469 1.947712 2.156933 2.060729 1.936861 2.248869 1.957661 1.910723 2.273466 2.669167 2.183495 2.004994 1.962254 2.029049 2.237187 1.940087 1.909908 2.047005 1.999945 1.888997 1.659262 2.001651 1.890916 2.182520 2.409194 2.122242 2.158779 2.286285 2.724522 2.598407 2.463450 2.021724 2.241794 2.105423 1.892550 2.324502 2.069905 2.183179 2.589582 2.444221 2.610016 2.698964 2.624957 3.022600 2.871928 2.915965 2.903348 2.808627 2.850204 2.869533 2.985890 2.810626 2.984406 2.913110 2.819041 2.912825 3.040348 2.940029 2.984636 2.987927 3.012031 3.056419 2.962346 2.849799 2.633802 2.709606 2.661226 2.624578 2.679829 2.639111 2.762330 2.685616 2.681117 2.642482 2.777888 2.705171 2.711469 2.708257 2.829226 2.745420 2.756722 2.884554 2.735609 2.662733 2.749379 2.753321 2.744927 2.690336 2.775618 2.855914 2.840725 2.761277 2.822251 2.815842 3.218763 2.842657 4.755416 5.156628 57.405035 57.408644 57.402773 57.400152 57.397167 57.411735 57.411202 57.414934 57.409997 57.397822 57.390999 57.387457 57.389097 57.380610 57.380542 57.374536 57.379081 57.388930 57.397944 57.403684 80.072210 105.850143 105.843548 9.803843684801D+02 PT19185.900S 2017-07-21T10:19:52.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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|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 1.13247 0.85921 0.97344 0.83824 1.17144 1.11210 1.11764 0.40674 0.35925 0.24200 1.13249 0.85922 0.96605 0.93242 1.18162 1.16578 1.05057 0.42699 0.33919 0.29610 1.15922 0.83107 0.83925 0.68595 1.05121 1.12185 0.89780 0.27744 0.35010 0.13194 1.17428 0.81421 0.72675 0.60349 0.88889 0.90991 0.86909 0.15659 0.18475 0.05615 1.17426 0.81420 0.72588 0.60860 0.88848 0.92034 0.86859 0.11622 0.17411 0.05240 1.17425 0.81417 0.72633 0.64178 0.91713 0.87889 0.89129 0.18697 0.11501 0.14464 1.17426 0.81425 0.72651 0.58662 0.88734 0.91229 0.87418 0.13872 0.17381 0.06455 1.17445 0.81407 0.75771 0.46229 0.93164 0.89465 0.76790 0.05660 0.09495 0.24064 1.17422 0.81433 0.72616 0.67515 0.90601 0.92295 0.89490 0.18404 0.23614 0.17561 1.17429 0.81422 0.72834 0.60344 0.86215 0.90256 0.89994 0.08216 0.16882 0.16941 1.17424 0.81419 0.72651 0.63712 0.89536 0.89267 0.90227 0.14259 0.13518 0.14608 1.17421 0.81417 0.72528 0.65427 0.88698 0.93511 0.88303 0.12008 0.22513 0.09783 1.17444 0.81404 0.75756 0.46034 0.93268 0.89011 0.77133 0.04461 0.07817 0.24611 1.17421 0.81417 0.72958 0.65879 0.92315 0.88815 0.89704 0.19064 0.13533 0.14485 1.17442 0.81408 0.75480 0.45726 0.80926 0.87823 0.91551 0.24771 0.06128 0.10509 1.17421 0.81416 0.72804 0.67495 0.89445 0.88274 0.93229 0.14598 0.10335 0.20981 1.17445 0.81407 0.76099 0.45989 0.79428 0.87374 0.92172 0.15965 0.05685 0.10221 1.17445 0.81405 0.75751 0.45998 0.91468 0.77972 0.89894 0.02296 0.22015 0.13198 1.17421 0.81417 0.72844 0.66959 0.89110 0.91576 0.90224 0.12157 0.18364 0.13996 1.17448 0.81405 0.79398 0.21416 0.81342 0.79010 0.90868 0.08044 0.09257 0.07532 1.17445 0.81409 0.75860 0.45414 0.91420 0.78094 0.89785 0.03889 0.23045 0.11037 1.17445 0.81409 0.75890 0.45325 0.84784 0.86784 0.87671 0.10815 0.08691 0.16182 1.17444 0.81410 0.75757 0.45048 0.84396 0.87559 0.87594 0.14585 0.07791 0.16093 0.51977 0.27956 0.51941 0.28853 0.51814 0.27449 0.51768 0.26998 0.51774 0.27848 0.51839 0.28314 0.51979 0.28820 0.52016 0.29129 0.52244 0.24353 0.51575 0.27741 0.51334 0.24880 0.51732 0.27841 0.51974 0.27981 0.51828 0.26356 0.51697 0.28049 0.51760 0.25488 0.51793 0.28944 0.50939 0.22313 0.52091 0.23710 0.51556 0.27760 0.51570 0.27912 0.52260 0.24773 0.51440 0.27765 0.51734 0.28068 0.51914 0.23677 0.52063 0.23212 0.51471 0.27965 0.51639 0.27335 0.52241 0.24961 0.52062 0.24480 0.52238 0.25142 0.49365 0.18424 0.49685 0.13711 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212505 -0.350433 -0.345816 -0.384103 -0.343073 -0.490459 -0.352525 -0.194905 -0.709486 -0.405343 -0.466229 -0.516074 -0.169383 -0.555907 -0.217631 -0.559975 -0.117857 -0.174429 -0.540673 0.242790 -0.173998 -0.149962 -0.176774 0.200665 0.192063 0.207369 0.212335 0.203782 0.198477 0.192011 0.188549 0.234030 0.206838 0.237855 0.204272 0.200442 0.218160 0.202532 0.227518 0.192629 0.267484 0.241984 0.206835 0.205183 0.229667 0.207945 0.201982 0.244091 0.247251 0.205640 0.210265 0.227975 0.234580 0.226197 0.322112 0.366032 0.00000 -9.90847 -9.89817 -9.89795 -9.89650 -9.89630 -9.89596 -9.89560 -9.89479 -9.89453 -9.89327 -9.89273 -9.89174 -9.89117 -9.88998 -9.88092 -9.87597 -9.87141 -9.86436 -1.01812 -0.93634 -0.80017 -0.74037 -0.73522 -0.72653 -0.71483 -0.70089 -0.68468 -0.66910 -0.64883 -0.62852 -0.60758 -0.58951 -0.57947 -0.56021 -0.53465 -0.52138 -0.49920 -0.49353 -0.49080 -0.48838 -0.48522 -0.48099 -0.45278 -0.41684 -0.41260 -0.41043 -0.40641 -0.40019 -0.39328 -0.38984 -0.38717 -0.38149 -0.37458 -0.36924 -0.36179 -0.35750 -0.35334 -0.34697 -0.34598 -0.34112 -0.33475 -0.32816 -0.32479 -0.31460 -0.31144 -0.30814 -0.30132 -0.29805 -0.29609 -0.29334 -0.29206 -0.29040 -0.28444 -0.27682 -0.26771 -0.26513 -0.26067 -0.22442 -0.21429 -0.21035 -0.20848 -0.20149 -0.19826 -0.03431 -0.03026 -0.01564 -0.00107 0.00051 0.01284 0.04327 0.07553 0.08378 0.09261 0.09871 0.10136 0.10418 0.10980 0.11111 0.11561 0.11908 0.12080 0.12768 0.12956 0.13273 0.13592 0.13833 0.14568 0.14694 0.14933 0.15099 0.15698 0.15728 0.16159 0.16449 0.16613 0.16743 0.17528 0.17568 0.17896 0.18103 0.18517 0.18865 0.19138 0.19746 0.19810 0.20220 0.20479 0.20517 0.21209 0.22028 0.22474 0.23509 0.24560 0.25321 0.25412 0.25787 0.26203 0.26579 0.26660 0.27464 0.28057 0.28471 0.29254 0.29742 0.29803 0.30662 0.30833 0.31301 0.31530 0.31922 0.32685 0.33240 0.33740 0.33973 0.34636 0.34890 0.35235 0.35835 0.35993 0.36296 0.36969 0.37487 0.37832 0.38418 0.38584 0.39199 0.39593 0.40695 0.41219 0.41792 0.41934 0.42969 0.43262 0.43366 0.44120 0.44414 0.45146 0.46126 0.46394 0.46907 0.47467 0.48117 0.48994 0.50023 0.50452 0.50903 0.51950 0.52454 0.53553 0.54259 0.54370 0.55574 0.56088 0.57092 0.57320 0.58457 0.59249 0.61567 0.62021 0.63018 0.63572 0.64094 0.64687 0.65019 0.66627 0.68537 0.69252 0.71738 0.72254 0.75711 0.76996 0.79137 0.79650 0.81399 0.83026 0.84754 0.85950 0.88457 0.89613 0.90874 0.92486 0.93370 0.93819 0.94613 0.96381 0.97020 0.97607 0.98713 1.00197 1.01462 1.02198 1.02772 1.03390 1.05580 1.06696 1.08602 1.08826 1.09449 1.10782 1.11181 1.11991 1.12767 1.13905 1.14653 1.15864 1.16509 1.17451 1.19520 1.20604 1.21393 1.22524 1.23783 1.24878 1.28479 1.31948 1.32355 1.32946 1.33878 1.35149 1.37036 1.37513 1.37649 1.39136 1.40891 1.42552 1.46130 1.59734 1.72914 22.36703 22.39669 22.41642 22.45250 22.47430 22.53660 22.56601 22.60442 22.61814 22.63569 22.64611 22.65504 22.65943 22.66471 22.68169 22.69942 22.70402 22.72630 22.73831 22.75879 31.41657 41.44365 41.56123 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 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 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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 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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 1.13252 0.85919 0.96765 0.87847 1.24626 1.11077 1.01759 0.47878 0.42182 0.22767 1.13255 0.85919 0.96777 0.93019 1.08161 1.28320 1.00325 0.39162 0.49397 0.23523 1.15929 0.83101 0.84268 0.71147 0.94974 1.13533 0.95581 0.16411 0.39428 0.19157 1.17433 0.81423 0.72505 0.62361 0.88286 0.90688 0.85548 0.15584 0.17673 0.05890 1.17430 0.81420 0.72452 0.62251 0.88109 0.90623 0.86744 0.12704 0.16240 0.06203 1.17430 0.81419 0.72480 0.66074 0.91629 0.86492 0.88007 0.19098 0.10523 0.14333 1.17431 0.81428 0.72424 0.60858 0.88075 0.90005 0.86730 0.13649 0.17199 0.07876 1.17449 0.81410 0.75740 0.47488 0.91475 0.88963 0.76734 0.07168 0.07427 0.23560 1.17425 0.81435 0.72310 0.69552 0.89351 0.91436 0.89345 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0.75758 0.47002 0.84193 0.86230 0.86685 0.12808 0.08316 0.15788 1.17449 0.81412 0.75695 0.47189 0.83579 0.86697 0.86750 0.15056 0.07173 0.16038 0.51317 0.28063 0.51388 0.29801 0.51364 0.28236 0.51583 0.28152 0.51162 0.28569 0.51337 0.30138 0.51381 0.29745 0.51437 0.29622 0.51543 0.26356 0.51114 0.28572 0.50873 0.25028 0.51173 0.28016 0.51336 0.27655 0.51395 0.27778 0.51130 0.28638 0.50900 0.23494 0.51253 0.28945 0.50332 0.23625 0.51552 0.25738 0.51066 0.28334 0.51090 0.28528 0.51610 0.26464 0.50702 0.28185 0.51271 0.28345 0.51394 0.24469 0.51523 0.25310 0.50853 0.28440 0.51255 0.28228 0.51574 0.26386 0.51532 0.26264 0.51590 0.26472 0.48801 0.18346 0.45843 0.16001 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340732 -0.378580 -0.335295 -0.373913 -0.341764 -0.474838 -0.356741 -0.174145 -0.709857 -0.378631 -0.471603 -0.491562 -0.167772 -0.549666 -0.196767 -0.531999 -0.160898 -0.159904 -0.530568 0.316752 -0.168541 -0.156406 -0.170389 0.206201 0.188107 0.204000 0.202647 0.202687 0.185242 0.188741 0.189410 0.221008 0.203145 0.240991 0.208113 0.210094 0.208271 0.202320 0.256062 0.198020 0.260432 0.227105 0.205996 0.203819 0.219257 0.211125 0.203848 0.241371 0.231666 0.207066 0.205172 0.220401 0.222035 0.219381 0.328526 0.381559 0.00000 3.88177977e-01 -1.33957447e-01 1.19787691e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9866 -0.3405 3.0447 3.2186 -141.2871 -145.8637 -135.6185 2.3343 4.1279 8.5243 -0.3640 -4.9406 5.3046 2.3343 4.1279 8.5243 56.4712 -33.6027 3.1560 36.3725 -25.0533 8.7006 22.0106 10.8851 21.1151 -3.3030 -6413.3397 -5783.1718 -1747.5199 164.8281 242.8655 152.4797 -19.9285 166.6590 55.7177 -2024.9033 -1369.1404 -1170.2920 -2.5448 123.0382 -10.9535 0 -985.6736039 9.136E-9 1.755E-5 -0.2706316,-3.6732068,3.9438384,1.7354977,3.0689954,6.3376455 C01 [X(C20H33N1O2)] 0.388178 -0.1339574 1.1978769 @ 0.000000840 -0.000027061 0.000109458 -0.000004848 0.000006694 -0.000057469 0.000023908 0.000006510 0.000014897 -0.000010576 -0.000001462 -0.000006691 -0.000004120 0.000008743 0.000001706 -0.000001623 -0.000001273 0.000002518 0.000009475 -0.000011165 0.000003824 -0.000003103 -0.000000255 0.000002524 -0.000000162 0.000000302 -0.000009366 -0.000015233 0.000008776 -0.000010640 -0.000004982 -0.000017450 0.000002870 0.000017668 -0.000044842 0.000044126 -0.000004855 -0.000004426 -0.000001102 0.000013689 0.000007141 0.000002040 -0.000008942 0.000019887 -0.000007394 0.000003246 0.000004156 0.000019034 0.000014933 0.000000967 -0.000005097 -0.000016253 0.000003732 0.000002642 -0.000005852 0.000003807 0.000008625 -0.000016364 0.000048656 -0.000138373 0.000003433 0.000010104 -0.000010349 -0.000003133 -0.000007476 -0.000003348 0.000006747 -0.000001189 0.000014527 0.000003088 0.000002375 0.000002849 0.000002101 0.000001310 -0.000001572 0.000002913 -0.000002741 -0.000006944 0.000001193 -0.000003338 0.000000075 -0.000000786 -0.000000889 0.000000271 0.000004097 0.000007549 -0.000006733 -0.000004239 0.000001661 0.000000403 -0.000003891 0.000003516 -0.000003926 -0.000000703 -0.000000259 -0.000005768 0.000002712 -0.000002318 -0.000001485 0.000001424 0.000002154 0.000008628 0.000003732 -0.000002673 0.000001721 -0.000003500 0.000007078 -0.000005013 0.000007423 0.000007582 -0.000002510 0.000011193 -0.000000557 0.000008091 0.000001318 -0.000000895 0.000008595 0.000000884 0.000003870 -0.000004651 -0.000004105 0.000000603 0.000000083 0.000005914 0.000003360 -0.000004122 -0.000003375 0.000004560 -0.000004401 -0.000003777 -0.000007308 0.000005330 0.000000284 -0.000004365 0.000006766 -0.000012065 0.000005953 -0.000004103 0.000001533 -0.000000002 -0.000002625 0.000002451 0.000000421 -0.000003096 0.000001336 -0.000010318 -0.000003294 -0.000000539 -0.000000031 0.000008188 0.000002913 -0.000003376 -0.000003962 0.000000022 -0.000006806 0.000004937 0.000006487 -0.000003128 -0.000006909 0.000004425 -0.000002434 -0.000004414 -0.000003277 -0.000014648 -0.000007603 -0.000021080 0.000001217 0.000048234 286.2194999999998 AuxInfo=1/0/N:9,7,5,4,6,8,13,14,18,21,19,23,22,16,17,15,11,10,12,20,3,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56O1ONCCCCC3CCCCC3CC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;;s10;s10;s8;s13;s11;;s15s16;s14;;s1s3s12;s18s19;s16;s19s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s18;s19;s19;s21;s22;s23;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145968 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,13,14,18,21,19,23,22,16,17,15,11,10,12,20,3,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56O1ONCCCCC3CCCCC3CC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;;s10;s10;s8;s13;s11;;s15s16;s14;;s1s3s12;s18s19;s16;s19s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s18;s19;s19;s21;s22;s23;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9411.inp" -scrdir="/scratch/" chk=000145968-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 000145968 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000379 0.000059 0.073461 0.023149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.251805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1915.9168832325 296 684 296 88 88 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 56 56 56 1.00e+00 60 F C20H33NO2 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 0 286.2194999999998 AuxInfo=1/0/N:9,7,5,4,6,8,13,14,18,21,19,23,22,16,17,15,11,10,12,20,3,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,20.3,22.1/rA:56O1ONCCCCC3CCCCC3CC3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s7;;s10;s10;s8;s13;s11;;s15s16;s14;;s1s3s12;s18s19;s16;s19s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s18;s19;s19;s21;s22;s23;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1957016 0.1765500 0.1163107 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= 20910 NPrTT= 103867 LenC2= 18000 LenP2D= 53543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.39D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 285 285 285 285 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -985.112342109118 -985.063393537581 0.048948571537 -985.438504191909 -0.375110654327 -985.225720282626 0.212783909282 -985.618571818259 -0.392851535632 -985.671248296031 -0.052676477772 -985.672764093636 -0.001515797604 -985.673462314971 -0.000698221336 -985.673547585326 -0.000085270355 -985.673559513346 -0.000011928020 -985.673465701546 0.000093811801 -985.673469169614 -0.000003468068 -985.673467682959 0.000001486655 -985.673470660295 -0.000002977336 -985.673470719507 -0.000000059213 -985.673470723054 -0.000000003547 -985.673470723205 -0.000000000151 -985.673470723206 -0.000000000001 -985.673470723 18 9.803848666296e+02 -6.124810583403e+03 2.242835362818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285562 IEndB= 285562 NGot= 939524096 MDV= 939343087 LenX= 939343087 LenY= 939255030 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523236 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= 740000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.76D+02 8.73D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.10D+02 2.03D+00. 168 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 3.50D-01 5.40D-02. 168 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 8.54D-05 5.21D-04. 71 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.03D-09 6.58D-06. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.14D-13 8.30D-08. 1 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.41D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 748 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.739 4.548 229.230 3.028 -1.964 204.836 451.317 13.121 351.349 -3.205 -1.716 371.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8810.700S 2017-07-21T10:56:51.000+02:00 -18.81397 -18.74871 -14.08594 -10.01341 -9.91927 -9.90847 -9.89817 -9.89795 -9.89649 -9.89631 -9.89596 -9.89561 -9.89479 -9.89452 -9.89327 -9.89273 -9.89175 -9.89117 -9.88998 -9.88091 -9.87596 -9.87140 -9.86435 -1.01811 -0.93634 -0.80017 -0.74037 -0.73522 -0.72653 -0.71482 -0.70089 -0.68468 -0.66910 -0.64883 -0.62852 -0.60757 -0.58951 -0.57947 -0.56021 -0.53465 -0.52138 -0.49920 -0.49353 -0.49080 -0.48838 -0.48523 -0.48099 -0.45278 -0.41684 -0.41259 -0.41042 -0.40641 -0.40019 -0.39327 -0.38983 -0.38717 -0.38149 -0.37457 -0.36924 -0.36179 -0.35749 -0.35334 -0.34696 -0.34597 -0.34111 -0.33475 -0.32816 -0.32479 -0.31460 -0.31144 -0.30814 -0.30132 -0.29805 -0.29609 -0.29335 -0.29206 -0.29040 -0.28444 -0.27682 -0.26771 -0.26513 -0.26067 -0.22442 -0.21429 -0.21035 -0.20848 -0.20148 -0.19826 -0.03431 -0.03027 -0.01565 -0.00107 0.00051 0.01284 0.04327 0.07553 0.08380 0.09262 0.09870 0.10136 0.10418 0.10980 0.11112 0.11562 0.11909 0.12080 0.12769 0.12957 0.13273 0.13592 0.13833 0.14568 0.14695 0.14933 0.15100 0.15698 0.15727 0.16160 0.16450 0.16613 0.16743 0.17528 0.17569 0.17896 0.18103 0.18517 0.18864 0.19139 0.19746 0.19810 0.20221 0.20479 0.20517 0.21209 0.22029 0.22474 0.23508 0.24561 0.25322 0.25413 0.25787 0.26203 0.26579 0.26660 0.27464 0.28060 0.28470 0.29257 0.29742 0.29803 0.30663 0.30834 0.31302 0.31530 0.31924 0.32684 0.33240 0.33741 0.33973 0.34635 0.34891 0.35234 0.35836 0.35992 0.36296 0.36968 0.37486 0.37832 0.38419 0.38585 0.39199 0.39594 0.40696 0.41221 0.41791 0.41934 0.42970 0.43264 0.43367 0.44122 0.44415 0.45145 0.46126 0.46393 0.46907 0.47468 0.48118 0.48996 0.50024 0.50455 0.50902 0.51947 0.52454 0.53553 0.54258 0.54370 0.55573 0.56087 0.57093 0.57321 0.58457 0.59249 0.61566 0.62021 0.63019 0.63572 0.64095 0.64687 0.65019 0.66627 0.68537 0.69248 0.71738 0.72254 0.75711 0.76998 0.79137 0.79650 0.81399 0.83025 0.84754 0.85950 0.88459 0.89614 0.90874 0.92487 0.93371 0.93820 0.94612 0.96382 0.97020 0.97607 0.98713 1.00197 1.01461 1.02199 1.02772 1.03391 1.05581 1.06696 1.08602 1.08826 1.09449 1.10782 1.11181 1.11992 1.12767 1.13907 1.14653 1.15864 1.16509 1.17452 1.19521 1.20605 1.21393 1.22524 1.23783 1.24878 1.28479 1.31949 1.32357 1.32946 1.33878 1.35149 1.37035 1.37513 1.37650 1.39137 1.40890 1.42552 1.46131 1.59735 1.72915 22.36703 22.39670 22.41642 22.45250 22.47430 22.53661 22.56601 22.60442 22.61814 22.63569 22.64611 22.65505 22.65943 22.66472 22.68169 22.69943 22.70402 22.72630 22.73831 22.75879 31.41658 41.44366 41.56123 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.340727 -0.378584 -0.335345 -0.373659 -0.341708 -0.474883 -0.356612 -0.174247 -0.709873 -0.378854 -0.471531 -0.491482 -0.167692 -0.549519 -0.196846 -0.531926 -0.160839 -0.159895 -0.530504 0.316804 -0.168603 -0.156438 -0.170435 0.206130 0.188053 0.203948 0.202579 0.202703 0.185234 0.188687 0.189364 0.221012 0.203131 0.240985 0.208116 0.210147 0.208298 0.202324 0.256076 0.198030 0.260411 0.227045 0.205976 0.203782 0.219291 0.211102 0.203827 0.241352 0.231641 0.207062 0.205163 0.220421 0.222064 0.219381 0.328514 0.381547 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 N C C C C C C C C C C C C C C C C C C C C -0.340727 0.002963 -0.006831 0.020525 0.064820 -0.086945 0.021439 0.046765 -0.057641 0.039591 -0.013131 -0.033041 0.059354 -0.139761 0.022445 -0.116996 0.080513 0.071745 -0.118279 0.316804 0.051818 0.065626 0.048946 0.00000 3.25721878e-01 3.02016572e-02 -1.22337234e+00 2.71739198e+02 4.54840826e+00 2.29230191e+02 3.02796157e+00 -1.96365255e+00 2.04835781e+02 -11.3509 -9.4392 -6.4977 0.0004 0.0005 0.0008 6.0640 7.2409 18.7347 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3074 4.9925 18.4003 19.3123 29.5543 41.0643 46.8499 49.4581 59.0164 74.1411 81.2437 86.2348 103.9137 120.9153 131.1198 148.9751 150.0202 157.7513 173.8545 187.4256 202.0390 224.9183 244.0348 249.5408 255.5758 264.2189 279.3834 293.7787 313.6380 324.6144 362.6878 380.2716 390.4214 407.9136 414.1734 443.4016 463.1463 486.5056 496.7468 510.9266 513.0168 538.2364 595.9887 699.4316 722.4650 764.8514 772.1178 782.1500 792.9632 822.6595 824.4559 843.3064 852.6851 867.5025 890.8877 898.7131 909.5015 916.0649 926.2575 932.8610 962.7055 967.5007 973.5281 974.6260 980.3324 991.2215 998.8686 1013.4153 1014.9739 1036.7230 1044.4418 1055.9903 1064.6673 1071.5744 1083.9928 1090.7332 1098.8641 1101.2005 1111.4158 1128.2345 1145.3128 1155.8594 1177.9736 1191.6062 1202.1416 1208.6655 1212.6481 1223.5413 1244.1445 1251.5319 1262.3353 1267.6465 1269.8654 1273.4825 1282.8846 1283.9893 1286.6185 1288.8624 1292.3968 1296.5992 1298.5565 1311.8969 1320.4006 1326.0676 1331.1967 1334.3915 1335.2676 1351.1249 1353.2922 1371.3919 1393.6735 1450.4770 1453.0870 1454.9244 1455.1929 1456.4837 1460.6420 1463.0977 1464.1462 1466.4964 1477.0120 1480.6324 1486.8592 1493.2201 1564.3282 1670.4722 1678.4895 1683.4960 1687.7061 2939.2239 2951.4986 2951.8382 2956.5809 2962.1817 2967.1597 2968.4637 2969.1498 2974.8512 2977.5609 2988.5428 2996.7165 3007.4662 3015.9100 3023.9641 3027.5151 3032.9489 3034.1703 3041.9590 3048.6735 3049.7111 3062.7440 3064.5294 3067.1638 3069.7883 3071.1542 3075.8742 3077.5437 3082.0106 3086.8777 3089.4983 3213.9995 3618.6668 3.7362 5.4466 4.0589 5.1161 3.9935 5.0876 4.1675 4.8258 3.5662 3.5341 2.2507 2.5139 2.3148 2.1778 2.1950 3.2473 2.4202 3.0400 3.0771 2.4440 3.2043 2.9375 2.7944 1.1485 2.6290 2.7662 2.6943 3.7988 2.6393 2.4608 3.1873 1.7216 2.7331 2.2660 1.9247 2.2484 2.6694 2.1687 2.2745 1.5240 1.6155 2.8107 3.2011 3.1666 1.1028 1.3009 1.5896 1.5855 1.5332 1.8121 1.8786 1.9323 2.4357 1.7558 2.2083 1.8605 1.6274 1.7527 3.6824 1.9251 1.5224 1.3264 1.1325 1.2371 1.2188 2.0471 1.6340 1.8818 3.4992 3.0877 2.9072 2.0800 2.5963 2.4948 2.3472 2.4394 2.4037 1.8275 2.0268 1.4485 1.2892 1.6924 1.5643 1.4128 1.3077 1.2558 1.4024 1.3370 1.2656 1.2663 1.2505 1.2030 1.2572 1.2518 1.0746 1.2712 1.2644 1.2432 1.2836 1.2374 1.2661 1.3484 1.3248 1.3709 1.4651 1.4210 1.3868 1.3923 1.5968 1.8675 1.2105 1.0911 1.1316 1.0881 1.0892 1.0953 1.1000 1.1060 1.0894 1.0781 1.1074 1.0854 1.7568 1.0704 3.2431 6.7037 6.3999 6.4046 6.6022 1.0649 1.0640 1.0588 1.0586 1.0607 1.0585 1.0629 1.0371 1.0593 1.0614 1.0613 1.0976 1.0983 1.1016 1.1001 1.0934 1.1013 1.0943 1.1037 1.1008 1.0924 1.0933 1.0995 1.0963 1.1006 1.0927 1.0937 1.0888 1.0893 1.0885 1.0887 1.0630 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