Gaussian 09 GINC-KIMIK2064 CBGUSER 000155083 EM64L-G09RevD.01 31-Aug-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 308.20359999999977 0 1 AuxInfo=1/0/N:23,11,12,24,20,19,18,17,16,8,10,9,21,15,7,14,13,22,5,6,3,2,4,1/E:(2,3)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,21.1,23.1/rA:52OOO1O1NNCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s5;s1s7;s9;s9;s1;s13;s6;s14s15;s13;s15s17;;s19;s3s14;s4s6s19;s20;s21;s7;s8;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s19;s6;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9809.inp" -scrdir="/scratch/" chk=000155083.chk nprocshared=4 mem=3GB #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 000155083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 19 20 20 20 21 23 23 23 24 24 24 10 13 7 38 21 22 8 9 29 15 22 44 8 10 25 26 27 11 12 28 30 31 32 33 34 35 36 37 14 17 16 21 16 18 39 18 40 41 20 22 42 43 23 45 46 24 47 48 49 50 51 52 1.426 1.363 1.4304 0.9724 1.2461 1.2264 1.4566 1.4566 1.0199 1.4152 1.3922 1.0178 1.5305 1.5271 1.0965 1.0977 1.0947 1.5261 1.5255 1.0979 1.0971 1.0979 1.0961 1.094 1.0957 1.096 1.0958 1.0955 1.395 1.3949 1.3949 1.4563 1.3949 1.3949 1.0874 1.3948 1.086 1.0808 1.527 1.5239 1.0971 1.097 1.5223 1.0966 1.0967 1.5238 1.0946 1.0945 1.0946 1.0926 1.0934 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 8 8 9 15 15 22 2 2 2 8 8 10 5 5 5 7 7 26 5 5 5 11 11 12 1 1 1 7 7 30 9 9 9 32 32 33 9 9 9 35 35 36 1 1 14 13 13 16 6 6 16 14 14 15 13 13 18 15 15 17 20 20 20 22 22 42 19 19 19 23 23 45 3 3 14 4 4 6 20 20 20 47 47 48 21 21 21 50 50 51 1 2 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 38 9 29 29 22 44 44 8 10 25 10 25 25 7 26 27 26 27 27 11 12 28 12 28 28 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 17 17 16 21 21 16 18 18 15 39 39 18 40 40 17 41 41 22 42 43 42 43 43 23 45 46 45 46 46 14 24 24 6 19 19 47 48 49 48 49 49 50 51 52 51 52 52 116.9985 107.5442 110.9493 108.619 110.2504 127.5522 115.051 117.3965 108.1806 108.6829 108.1177 113.2913 108.9368 109.5 112.0833 109.112 111.3431 108.4847 108.2518 107.4184 110.2866 109.4403 110.5774 111.0474 108.881 106.5458 108.8403 109.1709 113.0105 109.3714 108.8487 107.5462 111.4588 112.1655 110.476 108.0252 107.5285 106.965 111.5124 111.186 110.6877 108.0211 107.7712 107.4953 120.8656 119.1265 120.0079 119.9893 120.8607 119.15 120.0191 119.9847 119.9961 120.0056 120.9383 119.0504 119.995 122.5039 117.4665 120.0061 124.2938 115.6973 113.9165 109.5448 109.5411 107.9838 107.9729 107.6865 112.5545 109.649 109.6563 109.1091 109.0928 106.5992 121.371 118.4225 120.2065 127.3148 122.1185 110.5552 110.9037 110.2862 110.9068 108.1523 108.3407 108.1534 109.6359 110.8267 108.9737 110.484 109.4865 107.3861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 38 38 38 9 9 9 29 29 29 8 8 8 29 29 29 22 22 44 44 15 15 44 44 2 2 2 10 10 10 25 25 25 2 2 2 8 8 8 25 25 25 5 5 5 12 12 12 28 28 28 5 5 5 11 11 11 28 28 28 1 1 17 17 1 1 14 14 13 13 21 21 13 13 16 16 6 6 18 18 6 6 16 16 13 13 40 40 22 22 22 42 42 42 43 43 43 20 20 42 42 43 43 19 19 19 45 45 45 46 46 46 3 3 3 14 14 14 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 13 13 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 22 22 22 22 8 8 8 8 8 8 8 8 8 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 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 7 30 31 14 17 8 10 25 7 26 27 7 26 27 11 12 28 11 12 28 16 18 16 18 4 19 4 19 5 26 27 5 26 27 5 26 27 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 21 16 21 18 40 18 40 15 39 15 39 3 24 3 24 14 39 14 39 17 41 17 41 15 41 15 41 23 45 46 23 45 46 23 45 46 4 6 4 6 4 6 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 149.3046 -91.3763 28.2551 -149.9601 29.9936 59.2458 -177.3607 -58.5841 177.5926 -62.2286 56.1658 -61.07 59.1087 177.5031 -79.5709 157.9831 40.9127 160.0554 37.6093 -79.4611 179.9635 -0.0062 -0.2495 179.7808 -1.2222 -179.9961 178.9951 0.2212 62.6533 -57.89 -174.1598 -57.9075 -178.4507 65.2795 179.9574 59.4142 -56.8556 178.3381 59.1442 -58.0947 -61.3862 179.4199 62.181 60.4345 -58.7595 -175.9983 -55.6738 65.6015 -175.1602 65.8226 -172.9021 -53.6637 -177.1702 -55.8949 63.3434 60.5229 -60.1016 -179.5083 -61.4677 177.9077 58.501 -179.8946 59.4808 -59.9259 179.9551 -0.0621 0.0019 179.9846 -179.9593 2.2348 -0.0052 -177.8111 0.0057 179.1251 -179.9774 -0.8579 -30.0042 150.019 149.9787 -29.9981 -179.9795 0.8844 -0.0099 -179.1459 179.9762 -0.6522 0.0065 179.3781 0.001 -179.4228 177.9156 -1.5083 179.9685 58.3211 -58.3997 -58.9783 179.3743 62.6535 58.9319 -62.7156 -179.4363 1.1506 179.9992 -120.7686 58.0801 123.0572 -58.0942 -60.2156 -179.9992 60.2138 61.7381 -58.0455 -177.8325 177.833 58.0493 -61.7377 -91.0466 146.7281 28.7683 88.9309 -33.2944 -151.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 16124 LenP2D= 48664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.00D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00114 0.00199 0.00294 0.00320 0.00403 0.00447 0.00525 0.00638 0.00670 0.00731 0.00835 0.01133 0.01286 0.01606 0.01684 0.01697 0.01923 0.02002 0.02027 0.02131 0.02155 0.02165 0.02269 0.02529 0.02720 0.03455 0.03629 0.03757 0.03918 0.04195 0.04411 0.04541 0.04843 0.04886 0.05151 0.05252 0.05463 0.05522 0.05540 0.05574 0.05593 0.05615 0.05669 0.05711 0.05799 0.06176 0.06909 0.06954 0.07321 0.07612 0.08270 0.09083 0.09102 0.10790 0.11925 0.12221 0.12786 0.12973 0.13631 0.14465 0.15332 0.15732 0.15877 0.15927 0.15980 0.15994 0.16003 0.16023 0.16029 0.16045 0.16064 0.16100 0.16135 0.16211 0.16239 0.16466 0.17021 0.17623 0.18230 0.20016 0.21218 0.21377 0.21887 0.22583 0.22987 0.23434 0.23640 0.24224 0.24549 0.24598 0.24950 0.25459 0.25812 0.28672 0.29324 0.29602 0.29753 0.30051 0.30375 0.30675 0.30996 0.31369 0.33093 0.33615 0.33813 0.33974 0.33997 0.34039 0.34058 0.34079 0.34111 0.34120 0.34142 0.34156 0.34189 0.34218 0.34261 0.34288 0.34302 0.34341 0.34353 0.34363 0.34426 0.34765 0.35050 0.35357 0.35459 0.35886 0.36157 0.37226 0.38951 0.39433 0.39484 0.41627 0.42605 0.43301 0.44205 0.44729 0.44822 0.46132 0.46695 0.47078 0.47841 0.52816 0.54043 0.58743 0.73835 0.82836 0.88926 RFO step: Lambda=-1.54451996D-08. 1 2 3 0.00125022 0.00000127 0.00000000 0.00000060 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.78643 2.61607 2.79997 1.87121 2.39291 2.39663 2.78158 2.80712 1.94506 2.69624 2.63867 1.93216 2.90763 2.89600 2.09820 2.12176 2.08776 2.92095 2.91460 2.11912 2.09166 2.08870 2.08901 2.08664 2.09098 2.08981 2.09290 2.08701 2.71495 2.68001 2.68106 2.83847 2.67204 2.68429 2.07205 2.65648 2.06610 2.06267 2.92566 2.89804 2.09598 2.09511 2.91458 2.09292 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0.00020 0.00007 0.00006 0.00015 0.00024 0.00032 0.00022 0.00022 0.00030 0.00019 0.00027 0.00035 0.00024 -0.00003 0.00001 -0.00006 -0.00006 -0.00002 -0.00008 -0.00004 0.00001 -0.00006 -0.00026 -0.00027 -0.00029 -0.00028 -0.00029 -0.00031 -0.00031 -0.00031 -0.00033 -0.00021 -0.00038 -0.00015 -0.00032 0.00023 0.00024 0.00016 0.00017 0.00001 -0.00008 0.00017 0.00009 -0.00007 -0.00009 -0.00024 -0.00026 0.00014 0.00023 0.00013 0.00021 -0.00014 -0.00025 -0.00012 -0.00023 -0.00002 0.00010 -0.00004 0.00008 -0.00054 -0.00052 -0.00055 -0.00054 -0.00051 -0.00055 -0.00051 -0.00048 -0.00052 0.00081 0.00088 0.00086 0.00092 0.00072 0.00079 0.00014 0.00012 0.00010 0.00009 0.00008 0.00006 0.00009 0.00007 0.00005 -0.00060 -0.00070 -0.00060 -0.00058 -0.00068 -0.00058 2.78651 2.61610 2.79998 1.87120 2.39290 2.39664 2.78149 2.80715 1.94501 2.69623 2.63866 1.93216 2.90765 2.89597 2.09821 2.12176 2.08776 2.92095 2.91458 2.11908 2.09165 2.08869 2.08900 2.08664 2.09099 2.08982 2.09290 2.08701 2.71494 2.68002 2.68102 2.83846 2.67204 2.68428 2.07207 2.65650 2.06610 2.06267 2.92570 2.89801 2.09596 2.09511 2.91460 2.09291 2.08823 2.89939 2.09136 2.08811 2.09101 2.08675 2.09251 2.08023 2.08365 1.89408 2.02728 1.93409 1.96017 2.24647 2.01511 2.02156 1.95435 1.82067 1.92850 1.95617 1.89828 1.90483 1.93197 1.97515 1.91403 1.89451 1.87110 1.87333 1.93179 1.89838 1.93120 1.93597 1.88243 1.88368 1.82263 1.93417 1.92323 1.93128 1.91134 1.93796 1.91334 1.95635 1.92658 1.87934 1.90011 1.88668 1.92048 1.94517 1.93182 1.88941 1.89163 1.88380 2.04753 2.14695 2.08781 2.05598 2.14250 2.08388 2.05706 2.15048 2.07564 2.13747 2.06962 2.07567 2.12027 2.09239 2.07047 2.08835 2.08109 2.11372 1.95513 1.89432 1.92417 1.87491 1.94758 1.86397 1.95903 1.90900 1.88461 1.92004 1.92851 1.85966 2.14691 2.07736 2.05851 2.15447 2.12937 1.99927 1.94715 1.93709 1.93734 1.87932 1.88013 1.87999 1.95824 1.93372 1.88817 1.88469 1.91494 1.88274 2.98000 -1.22317 0.92886 -2.97435 0.21269 1.23038 -2.93359 -0.88860 3.01360 -1.13842 0.95262 -1.00541 1.12576 -3.06639 -1.30496 2.84711 0.78081 2.72661 0.59550 -1.47080 3.12435 -0.01159 -0.00560 -3.14154 0.02456 -3.10324 -3.12871 0.02667 0.99372 -1.18399 3.08071 -1.04549 3.05999 1.04150 3.13001 0.95230 -1.06619 3.10189 1.01993 -1.12199 -1.06328 3.13794 0.99602 1.04061 -1.04135 3.09992 -1.10389 0.98207 3.08629 1.00505 3.09101 -1.08796 3.06441 -1.13281 0.97140 1.02838 -1.06777 3.11874 -1.10019 3.08684 0.99016 3.12440 1.02824 -1.06844 -3.05372 0.13186 0.04403 -3.05357 3.07410 -0.05562 -0.02105 3.13242 -0.03964 3.13351 3.05949 -0.05054 0.36058 -2.81201 -2.73635 0.37424 -3.12536 -0.01543 0.01083 3.12077 -3.13337 0.00013 0.01392 -3.13576 -0.00862 3.14122 3.12125 -0.01210 -3.00487 1.14212 -0.87496 -0.93763 -3.07382 1.19228 1.09832 -1.03787 -3.05495 0.78080 -2.37436 -1.29791 1.83011 2.94778 -0.20738 -1.04469 -3.14059 1.05240 1.08522 -1.01068 -3.10087 3.13377 1.03787 -1.05233 -2.35742 1.81782 -0.24259 0.81390 -1.29404 2.92873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.006202 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.623624e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 19 20 20 20 21 23 23 23 24 24 24 10 13 7 38 21 22 8 9 29 15 22 44 8 10 25 26 27 11 12 28 30 31 32 33 34 35 36 37 14 17 16 21 16 18 39 18 40 41 20 22 42 43 23 45 46 24 47 48 49 50 51 52 1.4745 1.3844 1.4817 0.9902 1.2663 1.2682 1.472 1.4855 1.0293 1.4268 1.3963 1.0225 1.5387 1.5325 1.1103 1.1228 1.1048 1.5457 1.5423 1.1214 1.1069 1.1053 1.1055 1.1042 1.1065 1.1059 1.1075 1.1044 1.4367 1.4182 1.4188 1.5021 1.414 1.4205 1.0965 1.4057 1.0933 1.0915 1.5482 1.5336 1.1091 1.1087 1.5423 1.1075 1.105 1.5343 1.1067 1.105 1.1065 1.1043 1.1073 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 8 8 9 15 15 22 2 2 2 8 8 10 5 5 5 7 7 26 5 5 5 11 11 12 1 1 1 7 7 30 9 9 9 32 32 33 9 9 9 35 35 36 1 1 14 13 13 16 6 6 16 14 14 15 13 13 18 15 15 17 20 20 20 22 22 42 19 19 19 23 23 45 3 3 14 4 4 6 20 20 20 47 47 48 21 21 21 50 50 51 1 2 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 38 9 29 29 22 44 44 8 10 25 10 25 25 7 26 27 26 27 27 11 12 28 12 28 28 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 17 17 16 21 21 16 18 18 15 39 39 18 40 40 17 41 41 22 42 43 42 43 43 23 45 46 45 46 46 14 24 24 6 19 19 47 48 49 48 49 49 50 51 52 51 52 52 119.3865 108.5253 116.1509 110.8069 112.3049 128.7136 115.4566 115.8266 111.9785 104.32 110.4943 112.0739 108.7638 109.1396 110.6871 113.1668 109.6666 108.554 107.2033 107.3371 110.6816 108.7719 110.6506 110.922 107.8548 107.9262 104.4299 110.8229 110.1945 110.6538 109.5097 111.0333 109.6248 112.0918 110.3844 107.6764 108.8684 108.1014 110.0369 111.4497 110.6837 108.2545 108.3836 107.9337 117.3149 123.0097 119.6245 117.7955 122.7581 119.3987 117.8594 123.2148 118.925 122.47 118.5805 118.9252 121.4834 119.882 118.6312 119.6527 119.2359 121.1098 112.0254 108.5379 110.2499 107.4217 111.5853 106.7941 112.2468 109.3782 107.9755 110.0096 110.4969 106.5507 123.0093 119.0214 117.946 123.4417 122.0062 114.5472 111.566 110.986 111.0024 107.6756 107.7228 107.7146 112.1942 110.7963 108.1844 107.9816 109.7201 107.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 38 38 38 9 9 9 29 29 29 8 8 8 29 29 29 22 22 44 44 15 15 44 44 2 2 2 10 10 10 25 25 25 2 2 2 8 8 8 25 25 25 5 5 5 12 12 12 28 28 28 5 5 5 11 11 11 28 28 28 1 1 17 17 1 1 14 14 13 13 21 21 13 13 16 16 6 6 18 18 6 6 16 16 13 13 40 40 22 22 22 42 42 42 43 43 43 20 20 42 42 43 43 19 19 19 45 45 45 46 46 46 3 3 3 14 14 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 10 10 10 13 13 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 22 22 22 22 8 8 8 8 8 8 8 8 8 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 14 14 14 14 17 17 17 17 16 16 16 16 21 21 21 21 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 7 30 31 14 17 8 10 25 7 26 27 7 26 27 11 12 28 11 12 28 16 18 16 18 4 19 4 19 5 26 27 5 26 27 5 26 27 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 21 16 21 18 40 18 40 15 39 15 39 3 24 3 24 14 39 14 39 17 41 17 41 15 41 15 41 23 45 46 23 45 46 23 45 46 4 6 4 6 4 6 47 48 49 47 48 49 47 48 49 50 51 52 50 51 170.7176 -70.1045 53.1963 -170.4002 12.2075 70.5077 -168.0746 -50.9028 172.6927 -65.1972 54.6139 -57.5977 64.5124 -175.6765 -74.7529 163.1441 44.7523 156.2593 34.1563 -84.2355 178.9332 -0.7443 -0.3853 -180.0627 1.4343 -177.7717 -179.2494 1.5446 56.9304 -67.8422 176.5015 -59.9086 175.3188 59.6625 179.3323 54.5596 -61.0967 177.7115 58.4191 -64.2974 -60.9341 179.7736 57.057 59.6073 -59.6851 177.5984 -63.2464 56.2678 176.8347 57.5885 177.1027 -62.3304 175.5798 -64.906 55.6609 58.9372 -61.1634 178.7069 -63.0199 176.8795 56.7498 179.0322 58.9316 -61.1981 -174.9532 7.5769 2.5313 -174.9386 176.1198 -3.201 -1.2148 179.4644 -2.2715 179.5413 175.2863 -2.9009 20.6634 -161.1117 -156.7675 21.4574 -179.0781 -0.897 0.6136 178.7947 -179.5212 0.0219 0.8046 -179.6523 -0.4925 179.9731 178.8365 -0.6978 -172.1356 65.4681 -50.1001 -53.6914 -176.0876 68.3442 62.9581 -59.4381 -175.0063 44.6899 -136.0914 -74.414 104.8047 168.8545 -11.9269 -59.8643 -179.9494 60.2919 62.1733 -57.9118 -177.6705 179.5466 59.4615 -60.2971 -135.036 104.1938 -13.8649 46.6663 -74.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:23,11,12,24,20,19,18,17,16,8,10,9,21,15,7,14,13,22,5,6,3,2,4,1/E:(2,3)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,21.1,23.1/rA:52OOO1O1NNCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s5;s1s7;s9;s9;s1;s13;s6;s14s15;s13;s15s17;;s19;s3s14;s4s6s19;s20;s21;s7;s8;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s19;s6;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3604371 0.0927706 0.0914027 -13.97086 -10.00652 -9.97766 -9.96578 -9.95323 -9.94869 -9.94101 -9.91879 -9.91819 -9.91509 -9.90910 -9.90556 -9.90390 -9.90296 -9.89115 -9.88953 -9.88055 -9.87821 -9.87160 -0.99150 -0.97578 -0.95316 -0.94721 -0.87608 -0.83515 -0.79440 -0.73111 -0.71647 -0.71284 -0.69564 -0.67568 -0.66254 -0.64076 -0.62215 -0.61110 -0.59552 -0.57376 -0.55412 -0.53431 -0.52339 -0.51946 -0.51221 -0.48608 -0.46333 -0.45174 -0.44439 -0.44171 -0.43671 -0.43597 -0.42303 -0.41390 -0.40624 -0.40374 -0.40129 -0.39210 -0.38763 -0.38581 -0.37963 -0.37007 -0.36327 -0.35727 -0.35400 -0.34944 -0.34274 -0.34190 -0.33868 -0.32936 -0.32867 -0.32628 -0.31338 -0.31037 -0.30728 -0.29875 -0.29864 -0.29608 -0.28865 -0.28787 -0.28124 -0.26895 -0.24447 -0.23710 -0.22428 -0.20971 -0.18823 -0.18206 -0.16910 -0.08077 -0.04374 -0.01742 0.01536 0.03268 0.04130 0.06850 0.07194 0.08125 0.08421 0.09594 0.10649 0.10849 0.11230 0.11404 0.11968 0.12664 0.12704 0.13312 0.13798 0.14459 0.14586 0.14914 0.15233 0.15486 0.15960 0.16266 0.16372 0.17203 0.17291 0.17603 0.18076 0.18570 0.18850 0.19060 0.19208 0.19624 0.20048 0.20459 0.21427 0.21653 0.22039 0.22715 0.23064 0.23272 0.23460 0.23995 0.24296 0.24968 0.25201 0.25971 0.26121 0.26732 0.27157 0.27889 0.28491 0.29043 0.29238 0.29529 0.29824 0.30267 0.30950 0.31274 0.31515 0.32184 0.32628 0.33543 0.33975 0.34282 0.35457 0.35535 0.35886 0.36555 0.36880 0.37731 0.38298 0.38539 0.39358 0.39687 0.39978 0.40585 0.41184 0.41673 0.42798 0.43395 0.44210 0.44509 0.45673 0.46377 0.46699 0.47760 0.48264 0.49225 0.49630 0.50073 0.50910 0.51644 0.52398 0.53047 0.54403 0.55424 0.56083 0.58644 0.59416 0.59747 0.60306 0.61905 0.63428 0.64518 0.65565 0.66223 0.67305 0.68149 0.70914 0.73218 0.74455 0.75167 0.77903 0.78158 0.79448 0.80146 0.82059 0.82790 0.83522 0.84412 0.84939 0.88742 0.88870 0.89997 0.90493 0.91646 0.92206 0.93922 0.95042 0.95559 0.96539 0.98178 0.98651 0.99641 0.99851 1.00817 1.02929 1.03901 1.04967 1.05252 1.05535 1.06428 1.07144 1.08411 1.09403 1.10444 1.10764 1.11124 1.12181 1.13257 1.13713 1.14328 1.15902 1.16423 1.16829 1.18561 1.19099 1.20339 1.23036 1.24337 1.25939 1.27072 1.30956 1.32571 1.33419 1.34761 1.36422 1.38053 1.40704 1.45466 1.49231 1.55768 1.69808 1.71623 1.72622 1.84409 22.30120 22.44293 22.49223 22.53177 22.53540 22.55629 22.58447 22.60358 22.62054 22.63355 22.64142 22.64501 22.65289 22.67469 22.67723 22.70200 22.74275 22.81710 31.50786 31.53548 41.50843 41.55300 41.56144 41.59073 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 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0.62118 0.17852 0.51929 0.22748 0.07322 -0.35315 -0.39664 0.72445 -0.24828 -0.12028 -0.02285 -0.14445 0.02609 0.33900 0.17148 0.18691 0.08370 -0.20269 0.10311 0.06330 -0.34696 0.17245 0.17826 -0.05986 -0.00950 0.04981 -0.18879 0.24246 -0.29628 -0.36534 0.40080 -0.25340 -0.81402 -0.15411 -0.19271 -0.85193 0.29124 -0.20395 0.36161 -0.41068 0.04765 0.17560 -0.47105 0.33249 0.12367 0.09654 -0.04376 0.13372 -0.07967 0.27954 -0.49087 -0.08637 0.56270 0.29074 -0.34765 1.32505 0.08121 -0.69562 0.59145 0.49504 0.89540 1.03022 0.04855 -0.67710 0.23270 -0.22980 0.43911 -0.01021 -0.07655 -0.46652 -0.11691 1.61240 0.60897 -0.17562 0.17430 0.15566 0.19472 -0.07830 0.17316 0.17109 0.15807 0.01927 0.03977 0.11495 0.01239 0.00245 -0.04317 -0.01158 0.00574 0.03576 0.00372 0.00901 0.04441 -0.07305 -0.05976 -0.07255 -0.00857 -0.02066 0.00841 -0.01940 -0.00043 0.06661 0.03775 -0.04861 0.00367 0.00255 0.00126 0.00851 -0.00603 -0.00074 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 0.3349 -1.0896 -3.9343 4.0961 -118.5306 -152.9292 -144.3879 -20.1334 -3.0290 5.9900 20.0853 -14.3133 -5.7720 -20.1334 -3.0290 5.9900 -91.3045 -18.0889 34.3038 24.1500 -1.8374 -19.6608 -4.9002 0.5150 -18.7523 -7.5839 -11538.9170 -2108.5288 -1949.3943 -326.7199 -200.8868 -64.2898 11.4597 -2.5478 -14.8144 -2565.3711 -2457.8271 -704.6117 -49.4837 46.5958 18.2870 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:23,11,12,24,20,19,18,17,16,8,10,9,21,15,7,14,13,22,5,6,3,2,4,1/E:(2,3)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,21.1,23.1/rA:52OOO1O1NNCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s5;s1s7;s9;s9;s1;s13;s6;s14s15;s13;s15s17;;s19;s3s14;s4s6s19;s20;s21;s7;s8;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s19;s6;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947820 0.0829910 0.0798558 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= 277 277 277 277 277 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 15656 LenP2D= 47066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.38D-04 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= 276 277 277 277 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.05560985256 -1111.02684794639 0.028761906171 -1111.43841008082 -0.411562134435 -1111.47119388346 -0.032783802639 -1111.63868650599 -0.167492622533 -1111.64383604506 -0.005149539067 -1111.64497911845 -0.001143073390 -1111.64530895215 -0.000329833701 -1111.64533016531 -0.000021213158 -1111.64545765774 -0.000127492434 -1111.64546257916 -0.000004921415 -1111.64546015470 0.000002424457 -1111.64546329282 -0.000003138118 -1111.64546338340 -0.000000090579 -1111.64546338597 -0.000000002576 -1111.64546338623 -0.000000000261 -1111.64546338630 -0.000000000063 -1111.64546338622 0.000000000076 -1111.64546339 18 1.107822262890e+03 -6.783728962742e+03 2.469700355025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31743984e-01 -4.28689694e-01 -1.54785743e+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 8 8 8 8 7 7 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 -0.018927378 -0.021625977 -0.006644599 0.010467616 0.031981353 0.009892413 -0.024258292 -0.010130862 0.017490768 -0.012249767 0.042472370 0.029460100 0.006134519 0.000509721 0.006356131 -0.008773394 -0.002486615 0.002803126 0.000095690 -0.021152318 -0.007915279 0.008881290 -0.007005099 0.010496144 0.010561327 0.005381308 -0.013135866 -0.011609544 0.025128008 0.010424560 0.001193373 -0.006061936 -0.005764221 0.001341895 0.002026486 -0.005020758 -0.000973805 0.015946098 0.013387662 0.002744953 -0.012976316 -0.008575406 0.019106593 0.004478440 -0.003889379 0.010036301 0.002422499 -0.003417726 0.014390431 0.005009556 -0.000939244 -0.013536443 0.016457683 0.014646487 0.003771511 0.001412358 0.000485946 -0.001624589 0.002836685 0.002138979 -0.003895607 -0.013127748 -0.012885195 0.017205575 -0.038341044 -0.030454381 0.001167090 -0.000604088 -0.000803539 -0.000101815 0.009966301 -0.003048916 0.000049898 -0.011333222 0.004222674 -0.016576648 -0.005646642 0.003005134 0.003505131 -0.004270138 -0.002367918 -0.013189031 -0.007602861 -0.001296418 0.000571391 0.010798404 0.003032798 -0.001272803 0.003506072 0.007760747 0.002015791 0.000939194 -0.006613109 0.004303623 0.004355026 0.002450660 -0.000481581 -0.005485489 0.004850309 -0.002001104 -0.002446908 -0.006860406 0.005981238 0.001818287 0.001437364 -0.004782373 0.005766456 0.001793668 -0.001435307 -0.001715580 -0.005696279 -0.015778163 0.001638173 0.000075021 -0.000601622 -0.005266497 -0.003638231 -0.004375177 0.002234379 0.001931029 0.011255333 0.000776960 -0.003232105 0.000416516 -0.002792958 -0.008164164 0.003489344 -0.008145101 0.000455827 0.004504326 -0.001493104 -0.002127709 -0.001435015 0.001752073 0.005928087 -0.003495720 0.005322058 -0.000075537 0.003867774 -0.006881388 0.001503927 0.005881494 0.003547184 0.000142439 0.000684406 -0.001338594 -0.007793725 0.005255530 -0.007037847 -0.001731276 0.006252773 0.001355369 -0.006061891 -0.003757555 -0.004870170 0.001981281 0.042472370 0.010060085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.67639299136 -1111.67640621470 -0.000013223336 -1111.67640586406 0.000000350631 -1111.67640627742 -0.000000413353 -1111.67640629300 -0.000000015578 -1111.67640629569 -0.000000002694 -1111.67640629580 -0.000000000107 -1111.67640629580 -0.000000000005 -1111.67640630 8 1.106201005273e+03 -6.674758724367e+03 2.416472525348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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 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 -18.791640 -18.764629 -18.747663 -18.740374 -14.050390 -13.962478 -10.009561 -9.989731 -9.975631 -9.959908 -9.952002 -9.945471 -9.925870 -9.924760 -9.914596 -9.914518 -9.913514 -9.912606 -9.904473 -9.899292 -9.898870 -9.887899 -9.874038 -9.859327 -0.974840 -0.954277 -0.941074 -0.930219 -0.869195 -0.807842 -0.785045 -0.726946 -0.711882 -0.708516 -0.685309 -0.669516 -0.659314 -0.636984 -0.607676 -0.599388 -0.591358 -0.568213 -0.548529 -0.530587 -0.522332 -0.508417 -0.503151 -0.481547 -0.465714 -0.445248 -0.442619 -0.428073 -0.426890 -0.420555 -0.417803 -0.407063 -0.405543 -0.397301 -0.392429 -0.389951 -0.381279 -0.380706 -0.373532 -0.364888 -0.357668 -0.354907 -0.349159 -0.345028 -0.338925 -0.333838 -0.327540 -0.325818 -0.321755 -0.317663 -0.316186 -0.308464 -0.301972 -0.297474 -0.292572 -0.290487 -0.286432 -0.283932 -0.275553 -0.269908 -0.247049 -0.238561 -0.224821 -0.208202 -0.192977 -0.185465 -0.154944 -0.089817 -0.051652 -0.023009 0.007669 0.022027 0.037165 0.067649 0.079179 0.085757 0.087111 0.099235 0.104058 0.108293 0.114027 0.115832 0.117318 0.121274 0.126250 0.127453 0.130746 0.133356 0.134524 0.141456 0.144270 0.153437 0.156255 0.159654 0.168417 0.169481 0.170680 0.175478 0.177156 0.180830 0.183907 0.185615 0.191364 0.193967 0.199347 0.200086 0.203737 0.206892 0.210580 0.213225 0.222383 0.226271 0.231393 0.233328 0.236529 0.246238 0.247934 0.254534 0.257250 0.261851 0.264723 0.273439 0.277232 0.281129 0.288082 0.293442 0.294943 0.296944 0.300160 0.306836 0.310677 0.317793 0.327980 0.331226 0.334879 0.336298 0.340667 0.348487 0.349997 0.354644 0.360726 0.365616 0.369436 0.380129 0.386544 0.390038 0.396174 0.399324 0.405304 0.409542 0.414812 0.422997 0.427980 0.435489 0.437726 0.444506 0.450393 0.455117 0.461549 0.467904 0.474437 0.476581 0.484713 0.502981 0.506732 0.512384 0.526691 0.532622 0.558177 0.561622 0.573409 0.593374 0.604172 0.615072 0.620853 0.637516 0.650870 0.659898 0.676476 0.688927 0.716338 0.729722 0.734001 0.759419 0.769636 0.773165 0.788703 0.799689 0.804429 0.820350 0.825944 0.826607 0.846871 0.868129 0.877153 0.883149 0.887158 0.912401 0.928202 0.937378 0.947561 0.955797 0.965978 0.969884 0.979481 0.987724 0.991291 1.012324 1.022028 1.032023 1.039180 1.050517 1.053455 1.063152 1.063378 1.073632 1.086272 1.094782 1.105114 1.107986 1.113640 1.123199 1.128883 1.143242 1.151480 1.163072 1.168344 1.184540 1.196638 1.212481 1.227226 1.239960 1.285129 1.295926 1.297638 1.336642 1.344928 1.350861 1.359989 1.364498 1.400062 1.420590 1.470237 1.550354 1.697118 1.708773 1.724990 1.832122 22.289965 22.423014 22.488470 22.514898 22.534038 22.550649 22.577003 22.594150 22.616499 22.621095 22.628011 22.642381 22.652668 22.654533 22.675020 22.682894 22.725984 22.784159 31.492954 31.533101 41.500247 41.551671 41.560311 41.580142 29.115342 29.118803 29.116842 29.117252 22.044697 22.048936 15.957867 15.957018 15.955594 15.955971 15.959093 15.957450 15.953309 15.953231 15.956292 15.961308 15.953850 15.953495 15.957386 15.954710 15.958916 15.957727 15.956630 15.956564 2.514196 2.439159 2.637191 2.528458 2.112370 1.750581 1.614044 1.466893 1.601830 1.591841 1.618441 1.549038 1.548698 1.576287 1.512421 1.416009 1.537851 1.632741 1.563226 1.443840 1.608623 1.485185 1.370726 1.472055 1.580018 1.444529 1.412936 1.248924 1.336492 1.177736 1.291247 1.380133 1.224641 1.090193 1.320595 1.200288 1.225054 1.455643 1.353259 1.366579 1.328062 1.461532 1.761441 1.342529 1.679503 1.436411 1.324634 1.127067 1.337196 1.164817 1.445622 1.448610 1.421527 1.384562 1.262899 2.063972 1.455241 1.351008 1.546860 1.624001 1.854823 1.342982 2.188702 2.375296 2.344300 1.899465 1.649186 1.794507 1.873053 1.776700 1.971713 1.790830 1.271336 1.655543 1.349724 1.088735 1.188219 1.406202 1.852905 1.123345 1.312105 1.389828 1.156005 1.247953 1.558302 1.321250 1.232678 1.159851 1.209178 1.306256 1.150234 1.612939 1.403317 1.294191 1.347230 1.466411 1.186500 1.142004 1.283608 1.263501 1.447282 1.338853 1.634102 1.545027 1.129781 1.140301 1.379854 1.553435 1.357400 1.601580 1.676911 1.480030 1.606529 1.378574 1.473871 1.294786 1.519208 1.308690 1.347412 1.539717 1.378425 1.327947 1.532095 1.763824 1.548957 1.559158 1.397709 1.319828 1.592280 1.523751 1.601343 1.475437 1.640210 1.667136 1.677050 2.092578 1.512228 1.601592 1.304271 1.589631 1.642415 2.055566 1.738127 1.702184 2.017930 2.302768 2.003484 2.059408 1.924753 2.078682 1.835594 2.089008 2.243912 2.662886 2.191677 2.350043 1.975774 2.322629 2.384481 2.147340 2.443591 2.251379 2.065458 2.293241 2.802315 1.873447 2.287366 2.102953 2.173674 1.715315 2.365016 2.237519 2.787290 2.441318 2.296818 2.310064 2.455637 2.212181 2.326750 2.237673 2.293064 2.249786 2.476167 2.514425 2.640299 2.607518 2.402825 2.461712 2.595877 2.598973 2.707318 2.862447 2.722580 2.747851 2.993923 2.902875 3.069879 2.834271 2.719273 2.843666 2.872972 2.864330 3.035718 3.021432 2.996194 2.973360 2.879391 2.928002 2.776510 2.696636 2.895078 2.691768 2.725126 2.704381 2.599790 2.668301 2.800561 2.658150 2.622851 2.639812 2.742994 2.700049 2.784086 2.713376 2.809929 2.732248 2.746001 2.795048 2.814378 2.981283 2.660355 2.723852 2.761605 2.733511 2.844213 2.807111 2.908542 2.852073 3.108414 3.033645 2.976535 3.418930 3.305825 3.725964 5.073561 4.867239 5.011828 5.410796 57.411604 57.409009 57.410974 57.410830 57.413672 57.408209 57.407090 57.406755 57.397911 57.385477 57.392595 57.379626 57.389365 57.372673 57.384555 57.397890 57.398676 57.383865 80.072187 80.072828 105.849511 105.843941 105.844760 105.842454 1.106201005273D+03 PT35827.500S Fri Sep 1 01:36:17 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13220 0.85945 0.93751 0.89436 1.07309 1.12323 1.28028 0.24379 0.26019 0.42034 1.13227 0.85955 0.93967 0.90816 1.02153 1.10177 1.34630 0.23673 0.36001 0.52656 1.13251 0.85916 0.97546 0.86698 1.04128 1.15706 1.17748 0.26583 0.38182 0.33870 1.13244 0.85924 0.97136 0.84400 1.30679 1.05665 1.04633 0.42345 0.24884 0.32868 1.15936 0.83092 0.83564 0.78477 1.20773 0.93772 0.91211 0.44406 0.09453 0.06993 1.15912 0.83110 0.82162 0.75028 0.98842 1.03080 1.11326 0.14466 0.23375 0.39649 1.17438 0.81397 0.74248 0.57044 0.88021 0.76700 0.92278 0.14860 0.04718 0.11553 1.17426 0.81415 0.73225 0.62262 0.90379 0.91236 0.85014 0.18304 0.20638 0.03470 1.17432 0.81416 0.73580 0.51139 0.91640 0.88243 0.80964 0.14372 0.03849 -0.01837 1.17430 0.81411 0.74634 0.61415 0.88100 0.76410 0.98318 0.08176 0.08039 0.17914 1.17423 0.81427 0.72876 0.66832 0.90394 0.90291 0.91778 0.18790 0.18030 0.20607 1.17422 0.81427 0.72601 0.68967 0.92866 0.89188 0.90577 0.22990 0.17186 0.20483 1.17434 0.81377 0.77580 0.27359 0.79665 0.94580 0.83489 0.03360 0.04093 0.08220 1.17421 0.81380 0.75278 0.40761 0.92264 0.89741 0.84922 -0.20737 -0.00943 0.13472 1.17430 0.81399 0.76292 0.27017 0.82412 0.92986 0.85827 -0.07675 -0.14918 0.05685 1.17426 0.81392 0.74242 0.58576 0.92110 0.89604 0.84227 0.19141 0.19778 0.24546 1.17428 0.81398 0.74745 0.55029 0.91896 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0.25453 0.25725 0.26185 0.26472 0.27344 0.27723 0.28113 0.28808 0.29344 0.29494 0.29694 0.30016 0.30684 0.31068 0.31779 0.32798 0.33123 0.33488 0.33630 0.34067 0.34849 0.35000 0.35464 0.36073 0.36562 0.36944 0.38013 0.38654 0.39004 0.39617 0.39932 0.40530 0.40954 0.41481 0.42300 0.42798 0.43549 0.43773 0.44451 0.45039 0.45512 0.46155 0.46790 0.47444 0.47658 0.48471 0.50298 0.50673 0.51238 0.52669 0.53262 0.55818 0.56162 0.57341 0.59337 0.60417 0.61507 0.62085 0.63752 0.65087 0.65990 0.67648 0.68893 0.71634 0.72972 0.73400 0.75942 0.76964 0.77317 0.78870 0.79969 0.80443 0.82035 0.82594 0.82661 0.84687 0.86813 0.87715 0.88315 0.88716 0.91240 0.92820 0.93738 0.94756 0.95580 0.96598 0.96988 0.97948 0.98772 0.99129 1.01232 1.02203 1.03202 1.03918 1.05052 1.05346 1.06315 1.06338 1.07363 1.08627 1.09478 1.10511 1.10799 1.11364 1.12320 1.12888 1.14324 1.15148 1.16307 1.16834 1.18454 1.19664 1.21248 1.22723 1.23996 1.28513 1.29593 1.29764 1.33664 1.34493 1.35086 1.35999 1.36450 1.40006 1.42059 1.47024 1.55035 1.69712 1.70877 1.72499 1.83212 22.28997 22.42301 22.48847 22.51490 22.53404 22.55065 22.57700 22.59415 22.61650 22.62110 22.62801 22.64238 22.65267 22.65453 22.67502 22.68289 22.72598 22.78416 31.49295 31.53310 41.50025 41.55167 41.56031 41.58014 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13230 0.85936 0.94349 0.90623 1.04749 1.13205 1.25912 0.24325 0.30460 0.41728 1.13236 0.85948 0.94382 0.92457 1.03755 1.09670 1.29878 0.27221 0.39195 0.50137 1.13254 0.85914 0.97509 0.87676 1.05327 1.33856 0.97083 0.21250 0.44087 0.35838 1.13251 0.85920 0.97227 0.86110 1.30281 1.04260 1.03571 0.44192 0.24570 0.36336 1.15933 0.83105 0.82796 0.77989 1.21229 0.93861 0.89966 0.45552 0.13601 0.07926 1.15916 0.83109 0.82484 0.74930 0.97649 1.00662 1.13242 0.15403 0.19752 0.43877 1.17447 0.81395 0.74217 0.59143 0.84258 0.78521 0.90609 0.10221 0.07878 0.13886 1.17430 0.81421 0.72945 0.63493 0.92367 0.88280 0.83783 0.22553 0.14129 0.02673 1.17441 0.81422 0.73493 0.52704 0.89771 0.88209 0.78860 0.14525 0.03852 0.00389 1.17440 0.81407 0.74964 0.62631 0.85327 0.77522 0.96009 0.08120 0.09511 0.17810 1.17426 0.81430 0.72691 0.68038 0.88586 0.91446 0.90455 0.15999 0.21724 0.19937 1.17426 0.81430 0.72518 0.69731 0.91954 0.88017 0.90526 0.22550 0.16529 0.21626 1.17443 0.81384 0.77429 0.33059 0.77887 0.93458 0.81899 0.01056 0.01925 0.11532 1.17431 0.81389 0.74641 0.48040 0.90474 0.88393 0.82846 -0.21169 -0.00978 0.14874 1.17433 0.81405 0.75977 0.30656 0.80962 0.93733 0.84087 -0.09215 -0.20162 0.13263 1.17432 0.81391 0.74263 0.61550 0.91301 0.90692 0.80992 0.20857 0.15073 0.27061 1.17430 0.81405 0.74585 0.55511 0.91362 0.91066 0.81784 0.00962 0.13539 0.26259 1.17437 0.81397 0.75165 0.58916 0.92808 0.91953 0.76919 0.06824 0.15300 0.19580 1.17427 0.81416 0.72488 0.66343 0.86234 0.90986 0.90297 0.08770 0.20219 0.18485 1.17429 0.81433 0.72552 0.60445 0.83881 0.93561 0.88024 0.03291 0.20460 0.13624 1.17465 0.81382 0.79013 0.35766 0.85580 0.90669 0.68645 0.05507 0.07715 0.17205 1.17457 0.81406 0.79008 0.26701 0.88648 0.82629 0.75632 0.08131 0.05604 0.13574 1.17426 0.81438 0.72500 0.68423 0.87786 0.91457 0.90953 0.15210 0.21677 0.21377 1.17421 0.81424 0.72712 0.71600 0.93330 0.88116 0.91759 0.23897 0.18443 0.20108 0.51550 0.27088 0.51261 0.30617 0.50690 0.21027 0.51563 0.31032 0.50350 0.24163 0.51352 0.26519 0.50736 0.23998 0.50872 0.28018 0.51023 0.23608 0.51055 0.29841 0.50843 0.26796 0.51145 0.28386 0.51048 0.27637 0.48871 0.16475 0.51723 0.25070 0.51494 0.22544 0.50374 0.18325 0.50684 0.25959 0.51441 0.28263 0.49759 0.20056 0.51354 0.28167 0.51034 0.24462 0.51123 0.28294 0.51073 0.26476 0.51031 0.27888 0.50694 0.25457 0.50499 0.26338 0.50566 0.23179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O N N 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 -0.245167 -0.458803 -0.217938 -0.257171 -0.319584 -0.470244 -0.175755 -0.390750 -0.006656 -0.307417 -0.677315 -0.723056 0.229279 0.240585 0.518606 -0.606113 -0.339037 -0.362974 -0.526655 -0.346999 0.110534 0.212111 -0.682467 -0.788103 0.213613 0.181212 0.282824 0.174046 0.254869 0.221296 0.252666 0.211102 0.253693 0.191034 0.223603 0.204687 0.213146 0.346545 0.232074 0.259618 0.313006 0.233571 0.202967 0.301844 0.204791 0.245046 0.205838 0.224509 0.210817 0.238489 0.231631 0.262549 0.00000 5.41009359e-01 -1.18905960e+00 -1.96138692e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3751 -3.0223 -0.4985 3.3576 -119.3752 -147.6158 -142.9264 -19.2260 -12.7534 0.6091 17.2639 -10.9766 -6.2873 -19.2260 -12.7534 0.6091 -49.7978 -75.3648 101.4678 9.7873 -37.7331 37.7676 -15.4237 -14.7994 23.7003 9.8677 -13387.5813 -2103.5469 -1656.8915 -61.5727 -616.4049 228.1358 -44.6832 -266.0355 -46.5947 -2994.8638 -2634.0084 -652.3268 -40.3874 -84.1908 105.8733 0 -1111.6764063 8.86E-9 8.72E-6 12.8352852,-8.1608652,-4.6744201,-14.294066,-9.4818366,0.4528681 C01 [X(C18H28N2O4)] 0.5410094 -1.1890596 -0.1961387 @ -0.000015325 -0.000007875 -0.000008542 -0.000000273 -0.000000596 0.000004354 0.000012831 0.000015656 0.000004324 -0.000002145 0.000007668 -0.000000794 -0.000022358 -0.000011086 0.000018657 -0.000002795 0.000007870 -0.000003978 -0.000002302 -0.000008550 0.000006874 0.000005489 0.000027063 -0.000024240 -0.000001250 -0.000007328 -0.000005872 -0.000000518 0.000012717 0.000007212 0.000001970 0.000013085 0.000000294 -0.000001369 -0.000002910 0.000005090 0.000015171 -0.000023386 -0.000002301 0.000024785 0.000037471 0.000007342 -0.000001446 -0.000003606 0.000007898 -0.000012816 -0.000014343 0.000004008 -0.000010013 0.000004442 0.000001436 0.000007844 0.000000366 -0.000014455 -0.000004881 -0.000003286 -0.000010534 -0.000008820 0.000001508 0.000002691 -0.000029978 -0.000022658 -0.000012464 0.000007161 -0.000011749 0.000014935 0.000004560 -0.000002068 0.000000607 0.000022802 0.000017610 0.000005247 0.000001406 -0.000002476 -0.000000299 0.000000864 -0.000003473 0.000001979 -0.000003887 -0.000004669 -0.000001193 0.000006718 0.000004524 -0.000001584 0.000009546 -0.000005444 -0.000003884 0.000000472 -0.000008453 -0.000001681 -0.000001565 -0.000004324 0.000002394 0.000000206 0.000001175 -0.000001210 -0.000002575 -0.000003859 -0.000003734 0.000001462 -0.000000823 -0.000002817 0.000002898 0.000001426 0.000002158 -0.000000907 0.000000843 0.000000413 0.000000266 0.000003045 -0.000001436 0.000001649 -0.000001969 -0.000004929 0.000000594 -0.000007029 -0.000000409 0.000003417 -0.000000416 0.000004270 -0.000001632 0.000000749 0.000007324 0.000001092 0.000003567 0.000005347 0.000002982 -0.000000428 0.000001943 -0.000002141 0.000003356 -0.000012162 -0.000002272 0.000002276 0.000003555 0.000005607 0.000001220 0.000006813 -0.000002225 0.000000674 0.000001841 0.000000528 0.000001542 0.000002435 0.000000170 0.000002236 -0.000000220 -0.000001733 -0.000005696 -0.000003067 -0.000006106 0.000001102 -0.000007572 -0.000001161 -0.000004691 -0.000002061 308.20359999999977 AuxInfo=1/0/N:23,11,12,24,20,19,18,17,16,8,10,9,21,15,7,14,13,22,5,6,3,2,4,1/E:(2,3)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,21.1,23.1/rA:52OOO1O1NNCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s5;s1s7;s9;s9;s1;s13;s6;s14s15;s13;s15s17;;s19;s3s14;s4s6s19;s20;s21;s7;s8;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s19;s6;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000155083 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:23,11,12,24,20,19,18,17,16,8,10,9,21,15,7,14,13,22,5,6,3,2,4,1/E:(2,3)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,21.1,23.1/rA:52OOO1O1NNCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s5;s1s7;s9;s9;s1;s13;s6;s14s15;s13;s15s17;;s19;s3s14;s4s6s19;s20;s21;s7;s8;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s19;s6;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29429.inp" -scrdir="/scratch/" chk=000155083-Freq.chk nprocshared=12 mem=21GB #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 000155083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000046 0.103291 0.023911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.536639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.4088117252 296 688 296 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C18H28N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:23,11,12,24,20,19,18,17,16,8,10,9,21,15,7,14,13,22,5,6,3,2,4,1/E:(2,3)/CRV:7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,21.1,23.1/rA:52OOO1O1NNCCCCCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s5s7;s5;s1s7;s9;s9;s1;s13;s6;s14s15;s13;s15s17;;s19;s3s14;s4s6s19;s20;s21;s7;s8;s8;s9;s5;s10;s10;s11;s11;s11;s12;s12;s12;s2;s16;s17;s18;s19;s19;s6;s20;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3947821 0.0829910 0.0798558 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= 20100 NPrTT= 101164 LenC2= 15656 LenP2D= 47066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.38D-04 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= 274 276 276 277 277 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1111.10714914666 -1110.99448575943 0.112663387230 -1111.45642008331 -0.461934323883 -1111.41382190341 0.042598179904 -1111.60166661116 -0.187844707756 -1111.67474548146 -0.073078870294 -1111.67531768016 -0.000572198703 -1111.67641367370 -0.001095993542 -1111.67648813545 -0.000074461751 -1111.67649332953 -0.000005194079 -1111.67642370433 0.000069625197 -1111.67642405834 -0.000000354007 -1111.67642423713 -0.000000178785 -1111.67642442924 -0.000000192111 -1111.67642449251 -0.000000063273 -1111.67642449488 -0.000000002369 -1111.67642449512 -0.000000000237 -1111.67642449517 -0.000000000050 -1111.67642449518 -0.000000000018 -1111.67642450 19 1.106201092123e+03 -6.674758963339e+03 2.416472634995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979473160. IVT= 287326 IEndB= 287326 NGot= 2818572288 MDV= 1852198017 LenX= 1852198017 LenY= 1852109960 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= 43956 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979201189. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 5.49D+02 1.42D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.35D+02 3.23D+00. 156 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 5.39D-01 5.39D-02. 156 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.88D-04 9.95D-04. 84 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 2.25D-08 9.98D-06. 7 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 1.75D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.05D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 717 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.766 -9.176 227.344 22.597 6.685 166.506 517.223 -40.385 451.862 51.962 15.288 257.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4857.700S Fri Sep 1 01:43:04 2017 -18.79163 -18.76461 -18.74768 -18.74039 -14.05039 -13.96246 -10.00958 -9.98974 -9.97563 -9.95990 -9.95200 -9.94547 -9.92587 -9.92475 -9.91460 -9.91451 -9.91351 -9.91260 -9.90447 -9.89929 -9.89888 -9.88790 -9.87403 -9.85932 -0.97484 -0.95429 -0.94108 -0.93021 -0.86920 -0.80784 -0.78505 -0.72695 -0.71188 -0.70852 -0.68531 -0.66951 -0.65931 -0.63699 -0.60767 -0.59939 -0.59136 -0.56821 -0.54853 -0.53059 -0.52233 -0.50842 -0.50315 -0.48154 -0.46572 -0.44525 -0.44262 -0.42807 -0.42688 -0.42055 -0.41781 -0.40706 -0.40554 -0.39730 -0.39243 -0.38996 -0.38127 -0.38070 -0.37353 -0.36489 -0.35766 -0.35491 -0.34916 -0.34503 -0.33893 -0.33384 -0.32754 -0.32582 -0.32175 -0.31766 -0.31619 -0.30847 -0.30197 -0.29747 -0.29257 -0.29048 -0.28643 -0.28393 -0.27555 -0.26991 -0.24705 -0.23856 -0.22481 -0.20822 -0.19299 -0.18547 -0.15493 -0.08982 -0.05165 -0.02301 0.00767 0.02203 0.03716 0.06766 0.07918 0.08575 0.08711 0.09924 0.10406 0.10828 0.11403 0.11583 0.11731 0.12127 0.12625 0.12745 0.13074 0.13336 0.13453 0.14146 0.14426 0.15343 0.15626 0.15965 0.16841 0.16948 0.17067 0.17548 0.17716 0.18083 0.18390 0.18561 0.19136 0.19396 0.19935 0.20008 0.20373 0.20689 0.21058 0.21319 0.22238 0.22627 0.23138 0.23331 0.23650 0.24625 0.24795 0.25453 0.25724 0.26184 0.26469 0.27345 0.27722 0.28113 0.28808 0.29348 0.29495 0.29695 0.30017 0.30684 0.31065 0.31779 0.32799 0.33122 0.33489 0.33631 0.34066 0.34851 0.34999 0.35463 0.36073 0.36559 0.36941 0.38011 0.38655 0.39005 0.39617 0.39933 0.40540 0.40954 0.41482 0.42299 0.42801 0.43550 0.43769 0.44450 0.45040 0.45512 0.46155 0.46792 0.47442 0.47657 0.48473 0.50300 0.50671 0.51242 0.52669 0.53263 0.55815 0.56163 0.57341 0.59335 0.60416 0.61508 0.62085 0.63750 0.65088 0.65985 0.67646 0.68890 0.71634 0.72974 0.73401 0.75940 0.76965 0.77315 0.78872 0.79969 0.80443 0.82036 0.82593 0.82662 0.84686 0.86816 0.87715 0.88316 0.88717 0.91240 0.92820 0.93739 0.94756 0.95579 0.96597 0.96989 0.97951 0.98773 0.99129 1.01231 1.02202 1.03201 1.03918 1.05052 1.05343 1.06315 1.06336 1.07363 1.08629 1.09477 1.10509 1.10798 1.11365 1.12322 1.12886 1.14324 1.15149 1.16306 1.16835 1.18453 1.19663 1.21245 1.22721 1.23994 1.28512 1.29592 1.29763 1.33663 1.34494 1.35086 1.35998 1.36450 1.40004 1.42062 1.47023 1.55036 1.69711 1.70875 1.72497 1.83213 22.28997 22.42300 22.48848 22.51489 22.53405 22.55064 22.57701 22.59415 22.61651 22.62109 22.62800 22.64239 22.65268 22.65453 22.67503 22.68290 22.72599 22.78416 31.49295 31.53312 41.50026 41.55166 41.56029 41.58014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O N N 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 -0.245178 -0.458785 -0.217887 -0.257015 -0.319503 -0.470059 -0.175772 -0.390846 -0.006617 -0.307450 -0.677194 -0.723117 0.229289 0.240690 0.518594 -0.606130 -0.339043 -0.362959 -0.526709 -0.347015 0.110485 0.211745 -0.682454 -0.788134 0.213628 0.181245 0.282872 0.174043 0.254846 0.221310 0.252658 0.211062 0.253679 0.190996 0.223585 0.204693 0.213122 0.346528 0.232087 0.259567 0.312995 0.233600 0.202988 0.301834 0.204801 0.245048 0.205837 0.224511 0.210820 0.238498 0.231654 0.262557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.245178 -0.112256 -0.217887 -0.257015 -0.064658 -0.168225 0.037856 0.073271 0.167426 0.166518 -0.021457 -0.081718 0.229289 0.240690 0.518594 -0.374043 -0.079475 -0.049964 -0.090121 0.102834 0.110485 0.211745 -0.041286 -0.055425 0.00000 5.87376437e-01 1.17897014e+00 -1.02870592e-01 3.35765527e+02 -9.17627000e+00 2.27343556e+02 2.25970121e+01 6.68479629e+00 1.66505673e+02 -7.1194 -1.5763 -0.0005 -0.0003 0.0009 3.8867 10.1265 19.5622 27.3352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5022 19.4301 27.2412 32.1596 37.9267 48.2286 55.5568 59.5781 68.5599 78.8409 112.6916 120.3211 123.6152 129.8307 161.5736 166.0048 180.6692 190.8978 203.2789 214.7462 219.2440 230.8342 236.6576 247.5849 265.1108 280.7003 300.1339 334.2907 357.4195 362.4593 369.9310 379.5712 403.3064 420.4582 432.9026 458.7555 467.8030 513.5766 533.8170 539.0240 604.0479 609.6938 617.7805 622.7440 645.6090 684.9323 690.0817 738.4994 742.4077 754.7125 784.2496 824.2443 842.0630 854.6303 861.5146 881.0417 887.1389 895.2787 908.3485 920.0303 941.3227 946.2298 958.4048 965.3075 976.0917 986.3605 1017.0277 1018.0286 1049.3883 1058.6642 1060.0375 1067.7652 1084.7229 1104.7965 1114.7459 1150.6881 1155.4059 1160.4631 1179.3173 1182.5131 1195.3196 1213.7560 1223.3056 1234.7407 1245.6726 1254.4968 1271.2997 1276.9188 1298.2338 1307.3816 1312.4855 1328.3401 1338.8715 1345.9482 1347.1938 1365.3555 1368.3014 1370.2098 1379.1005 1392.2144 1394.2210 1398.9452 1413.6352 1444.4803 1445.6522 1451.2616 1452.7071 1463.0804 1465.2142 1467.7952 1475.5604 1476.1346 1478.5987 1478.8878 1486.5277 1490.3895 1491.8798 1502.4884 1567.1094 1593.1548 1619.5235 1624.9752 2821.7741 2837.7387 2967.8882 2971.1323 2973.1074 2978.2414 2982.7866 2983.0323 2989.9571 2994.3214 3021.4029 3046.6570 3049.2824 3062.9206 3071.3626 3072.2271 3073.6317 3076.6338 3077.2150 3084.8855 3086.3125 3122.4299 3130.6655 3165.6849 3193.0899 3439.5913 3530.3260 3571.6149 3.8985 3.2855 3.8508 3.1030 2.9461 4.3883 4.3367 3.6901 5.2109 2.7526 3.5150 3.7428 4.0406 5.1865 1.6785 1.6981 1.5991 3.0893 2.3540 2.5662 2.3908 1.2137 1.4795 3.2351 2.3907 1.1358 4.6035 5.8940 2.3858 3.7924 3.2652 4.8670 3.0242 3.2891 2.8437 3.5988 2.7440 3.5497 3.6823 3.3895 4.1386 3.2533 3.3221 1.9615 1.6468 5.1022 1.5117 2.6977 1.3715 3.9379 4.5857 2.2764 1.5537 2.6295 1.9178 1.6583 2.3156 2.2713 1.9788 1.1878 2.4535 1.6133 1.9582 3.8348 5.7955 1.3406 1.7367 1.7980 2.2864 2.5623 2.2322 1.7918 1.5193 2.2641 2.0337 1.9202 1.4419 1.8911 2.3453 1.2920 1.9181 1.3025 1.6389 1.5814 3.4072 1.1708 1.7999 1.2544 1.6664 1.3254 1.6639 1.3306 1.3593 1.4487 1.6019 1.4751 2.4457 1.3264 1.3255 1.2160 1.2128 3.8782 1.9366 1.1874 1.1047 1.0901 1.1599 1.0774 1.0537 1.0619 1.0892 1.0470 1.0481 1.1076 1.0821 1.4610 1.4403 2.3043 5.6065 8.1420 4.5861 6.2930 1.0725 1.0808 1.0583 1.0361 1.0367 1.0360 1.0832 1.0393 1.0567 1.0645 1.0974 1.0866 1.0998 1.0986 1.1078 1.0957 1.0996 1.0986 1.1022 1.0994 1.0993 1.0997 1.0901 1.0893 1.0956 1.0739 1.0763 1.0663 0.0002 0.0007 0.0017 0.0019 0.0025 0.0060 0.0079 0.0077 0.0144 0.0101 0.0263 0.0319 0.0364 0.0515 0.0258 0.0276 0.0308 0.0663 0.0573 0.0697 0.0677 0.0381 0.0488 0.1168 0.0990 0.0527 0.2443 0.3881 0.1796 0.2935 0.2633 0.4131 0.2898 0.3426 0.3140 0.4462 0.3538 0.5516 0.6182 0.5802 0.8897 0.7125 0.7470 0.4482 0.4044 1.4103 0.4242 0.8669 0.4454 1.3215 1.6617 0.9112 0.6491 1.1316 0.8387 0.7584 1.0738 1.0726 0.9620 0.5924 1.2809 0.8511 1.0597 2.1053 3.2533 0.7684 1.0584 1.0979 1.4834 1.6920 1.4779 1.2037 1.0533 1.6282 1.4889 1.4980 1.1341 1.5005 1.9218 1.0645 1.6147 1.1306 1.4450 1.4205 3.1150 1.0856 1.7140 1.2050 1.6548 1.3348 1.6887 1.3833 1.4356 1.5463 1.7129 1.6202 2.6979 1.4673 1.4853 1.3887 1.3891 4.4718 2.2801 1.4597 1.3603 1.3527 1.4423 1.3588 1.3328 1.3480 1.3973 1.3442 1.3501 1.4273 1.4088 1.9121 1.8887 3.0648 8.1122 12.1759 7.0871 9.7905 5.0317 5.1279 5.4925 5.3888 5.3990 5.4140 5.6779 5.4487 5.5657 5.6233 5.9022 5.9427 6.0253 6.0726 6.1568 6.0932 6.1207 6.1272 6.1490 6.1640 6.1694 6.3167 6.2950 6.4318 6.5815 7.4854 7.9031 8.0143 0.3847 0.2904 1.8083 0.9344 0.6325 2.9768 2.2438 2.6836 3.2734 1.3920 3.7794 1.9949 4.0363 9.3679 0.7607 1.2125 4.9526 4.7205 6.3081 11.2290 2.6803 0.5305 2.3400 5.3990 16.7317 135.0068 3.7788 7.3700 0.9888 2.7777 4.0328 2.9167 12.5945 2.5958 7.4994 6.2542 5.6277 5.8629 13.9517 15.3470 8.2072 13.3578 24.8279 31.1868 28.5510 5.4428 70.3667 4.4681 3.9963 6.0126 4.5078 3.8285 45.6392 8.8523 1.2437 32.5023 0.8899 19.6600 9.9285 5.1608 57.2185 8.5174 30.8413 8.9401 53.2685 2.8003 15.5876 2.9138 62.0774 6.9138 15.2263 5.1127 22.5256 10.5626 4.2228 10.4394 53.3820 8.3380 99.8669 48.1832 28.9392 36.5320 103.5530 123.7504 182.2579 11.9926 38.9018 18.2054 65.8987 1.9081 32.9611 5.9230 42.4386 9.1855 7.4069 53.5574 53.0262 16.3052 33.9201 8.3909 18.9493 12.4441 2.9767 13.4590 10.3882 32.8548 107.6318 21.9428 18.4100 1.8652 4.5161 9.5120 13.9860 30.7478 18.1946 251.5033 98.0805 381.9341 84.1493 183.1491 127.7219 19.3164 108.4905 172.1513 14.8125 38.0144 45.4579 23.6611 49.1033 5.8391 35.2881 25.0623 15.7344 0.4382 0.6056 38.5317 24.2161 17.5213 27.0080 48.5716 69.6301 27.0894 57.7133 13.7933 15.3363 6.3123 10.1371 1.0719 9.9714 5.9008 8 8 8 8 7 7 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 -0.02 0.03 -0.07 -0.04 0.02 0.01 -0.02 0.02 -0.05 -0.05 0.01 0.00 0.08 -0.02 0.03 -0.03 0.01 -0.03 -0.04 0.02 0.01 0.00 0.00 0.05 0.13 -0.05 0.07 -0.03 0.03 -0.06 0.12 -0.01 0.00 0.26 -0.09 0.08 -0.02 0.02 -0.07 -0.03 0.02 -0.05 -0.03 0.02 -0.04 -0.03 0.02 -0.04 -0.02 0.02 -0.07 -0.03 0.02 -0.06 -0.05 0.00 0.04 -0.03 -0.06 0.13 -0.03 0.02 -0.05 -0.04 0.01 0.00 -0.05 -0.07 0.19 -0.02 0.02 -0.05 -0.08 0.04 0.02 -0.01 -0.02 0.10 -0.01 0.00 0.03 0.09 -0.09 0.14 0.09 -0.03 0.04 -0.06 0.04 -0.08 0.01 0.01 -0.07 0.17 0.02 -0.09 0.02 0.03 0.01 0.16 -0.06 0.05 0.30 -0.04 0.01 0.27 -0.12 0.12 0.29 -0.11 0.10 -0.05 0.02 0.06 -0.03 0.02 -0.03 -0.02 0.03 -0.09 -0.03 0.02 -0.06 -0.11 0.06 0.05 -0.03 0.00 -0.02 -0.03 0.01 -0.02 0.04 -0.10 0.11 -0.06 -0.05 0.17 -0.02 -0.07 0.15 -0.03 -0.11 0.26 -0.12 -0.03 0.21 -0.02 0.02 -0.05 -0.03 0.02 -0.05 -0.02 0.02 -0.05 0.01 0.00 -0.05 -0.02 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.05 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