Gaussian 09 GINC-KIMIK2025 CBGUSER 000124903 EM64L-G09RevD.01 26-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 358.14989999999983 0 1 AuxInfo=1/0/N:25,26,23,19,24,22,21,17,13,20,16,14,18,15,12,11,9,5,10,8,7,6,4,3,1,2/CRV:2.3,5.3,16.1,19.1/rA:51OOOOOOOOOO1O1NCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s3s13;s1s2s13;s4s14;s1s16;s2;s5s17;s6s18;s7s18;s8s20;s9s21;s10s12;s24;s11s22;s13;s14;s15;s16;s17;s18;s12;s19;s19;s20;s21;s3;s4;s22;s23;s23;s5;s6;s7;s25;s25;s25;s26;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29528.inp" -scrdir="/scratch/" chk=000124903.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 000124903 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 16 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 15 17 15 18 14 38 16 39 19 43 20 44 21 45 22 50 23 51 24 26 13 24 33 14 15 27 16 28 29 17 30 19 31 20 21 32 34 35 22 36 23 37 26 40 41 42 25 46 47 48 49 1.4278 1.4319 1.4272 1.4189 1.4255 0.9724 1.4291 0.972 1.4165 0.9723 1.4328 0.972 1.435 0.9726 1.4236 0.9727 1.425 0.9724 1.2282 1.2272 1.4484 1.3832 1.0162 1.5328 1.5358 1.0983 1.5302 1.0977 1.099 1.531 1.096 1.5241 1.0982 1.5387 1.5358 1.1002 1.0948 1.0946 1.5345 1.0976 1.525 1.094 1.5149 1.0937 1.0939 1.0944 1.5052 1.0934 1.0935 1.0938 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 16 19 20 21 22 23 13 13 24 12 12 12 14 14 15 3 3 3 13 13 16 1 1 1 2 2 13 4 4 4 14 14 17 1 1 1 16 16 19 2 2 2 20 20 21 5 5 5 17 17 34 6 6 6 18 18 22 7 7 7 18 18 23 8 8 8 20 20 26 9 9 9 21 21 41 10 10 12 24 24 24 46 46 47 11 11 22 1 2 3 4 5 6 7 8 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 17 18 38 39 43 44 45 50 51 24 33 33 14 15 27 15 27 27 13 16 28 16 28 28 2 13 29 13 29 29 14 17 30 17 30 30 16 19 31 19 31 31 20 21 32 21 32 32 17 34 35 34 35 35 18 22 36 22 36 36 18 23 37 23 37 37 20 26 40 26 40 40 21 41 42 41 42 42 12 25 25 46 47 48 47 48 48 22 49 49 113.2023 111.305 107.5053 107.8137 107.1844 107.9206 107.4154 107.8915 107.0213 123.0972 118.0056 118.8022 110.2461 110.3415 107.1301 110.6219 109.1726 109.2501 109.5223 109.7049 107.3681 111.2475 109.6429 109.2721 109.3409 111.1498 109.3612 108.1443 108.7388 110.0606 109.5905 109.017 107.1988 109.8429 109.722 111.4174 109.6717 107.3978 108.1225 112.3732 109.9713 109.184 109.9525 107.2584 110.5542 115.4757 107.2824 106.2503 108.6191 108.1151 107.4668 111.802 111.057 109.6334 107.2555 109.685 105.4146 116.9655 108.4389 108.4756 107.8853 107.0009 105.3063 114.0442 111.0098 111.0788 107.9489 107.6605 108.4784 113.8784 111.6571 107.0372 108.844 107.1408 107.8359 111.2429 111.9203 109.6776 125.9694 121.8437 112.1782 109.6916 109.7262 109.9538 109.1211 109.5493 108.7787 124.2699 120.5836 115.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 17 17 17 15 15 15 18 18 18 15 15 15 38 38 38 39 39 39 43 43 43 44 44 44 45 45 45 50 50 50 51 51 51 24 24 24 33 33 33 13 13 33 33 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 3 3 3 13 13 13 28 28 28 4 4 4 14 14 14 30 30 30 1 1 1 16 16 16 31 31 31 2 2 2 21 21 21 32 32 32 2 2 2 20 20 20 32 32 32 6 6 6 18 18 18 36 36 36 7 7 7 18 18 18 37 37 37 8 8 20 20 40 40 10 10 10 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 15 15 15 17 17 17 15 15 15 18 18 18 14 14 14 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 2 13 29 16 19 31 1 13 29 20 21 32 13 16 28 14 17 30 17 34 35 18 22 36 18 23 37 20 26 40 21 41 42 14 15 27 14 15 27 10 25 10 25 3 16 28 3 16 28 3 16 28 1 2 29 1 2 29 1 2 29 4 17 30 4 17 30 4 17 30 1 19 31 1 19 31 1 19 31 5 34 35 5 34 35 5 34 35 6 22 36 6 22 36 6 22 36 7 23 37 7 23 37 7 23 37 8 26 40 8 26 40 8 26 40 9 41 42 9 41 42 9 41 42 11 49 11 49 11 49 46 47 48 46 47 48 -179.6663 -60.348 61.3725 62.7668 -174.8467 -57.1441 -58.6269 -179.7863 60.7194 117.335 -116.3693 -0.9373 179.846 57.4749 -61.1681 -168.7732 70.9777 -49.7529 179.7757 -58.7197 59.5452 168.3414 -63.6761 52.9246 179.1282 -57.7541 60.5139 54.8691 -68.4764 176.0184 179.7772 59.3864 -58.6093 -148.1736 89.3398 -29.49 35.4183 -87.0683 154.102 -0.0032 178.933 176.3777 -4.6861 66.3094 -172.2446 -51.261 -171.369 -49.923 71.0606 -51.1177 70.3283 -168.6881 174.8926 -65.0764 53.5808 52.6269 172.6578 -68.685 -67.5781 52.4529 171.1101 54.1386 173.8831 -63.313 -67.2008 52.5437 175.3476 171.5984 -68.6571 54.1468 62.4808 -56.8952 -178.7437 -57.6127 -176.9888 61.1627 -179.4102 61.2137 -60.6348 78.8287 -40.3897 -163.195 -160.4765 80.305 -42.5003 -38.1812 -157.3997 79.795 -71.2884 165.0848 42.0994 167.2055 43.5787 -79.4067 48.9847 -74.642 162.3726 72.3342 -46.3774 -172.7631 -164.7207 76.5677 -49.8181 -45.9275 -164.6391 68.9752 -65.0563 54.4256 175.7939 57.3208 176.8026 -61.829 -179.7127 -60.2308 61.1375 79.3449 -162.8294 -39.746 -161.4414 -43.6157 79.4677 -35.0917 82.734 -154.1826 4.0462 -175.7169 -115.599 64.6379 120.4987 -59.2644 114.3557 -5.5073 -125.1114 -64.6308 175.5062 55.9021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18224 LenP2D= 55371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.22D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00156 0.00252 0.00359 0.00453 0.00556 0.00651 0.00668 0.00847 0.00920 0.00936 0.01075 0.01111 0.01228 0.01354 0.01469 0.01569 0.01927 0.02178 0.02234 0.02546 0.03037 0.03239 0.03637 0.03900 0.04153 0.04364 0.04418 0.04564 0.04597 0.04633 0.04794 0.05038 0.05069 0.05240 0.05374 0.05438 0.05467 0.05752 0.05828 0.05908 0.06026 0.06245 0.06472 0.06598 0.06939 0.07022 0.07198 0.07569 0.07607 0.07647 0.07917 0.08019 0.08506 0.08876 0.09366 0.10596 0.11537 0.11679 0.11907 0.12752 0.13899 0.14156 0.14641 0.15754 0.15885 0.15985 0.16030 0.16127 0.16276 0.16348 0.16586 0.16684 0.16867 0.16974 0.17348 0.17448 0.17748 0.18483 0.18825 0.19379 0.19535 0.19837 0.20419 0.20786 0.21675 0.22004 0.22565 0.24404 0.24715 0.25487 0.25764 0.27168 0.27670 0.28146 0.28487 0.28782 0.29006 0.29775 0.30785 0.31306 0.31786 0.32247 0.33224 0.33498 0.33643 0.33847 0.33878 0.33915 0.34013 0.34087 0.34204 0.34261 0.34287 0.34365 0.34371 0.34420 0.34452 0.34500 0.34542 0.35359 0.37222 0.37789 0.38937 0.39299 0.40678 0.41210 0.41416 0.42111 0.42331 0.43056 0.44322 0.44980 0.45641 0.48076 0.51759 0.52105 0.52654 0.52864 0.52940 0.53517 0.53922 0.64852 0.72884 0.89339 0.92279 1.93844 RFO step: Lambda=-1.62810213D-07. 1 2 3 0.00190419 0.00000149 0.00000000 0.00000079 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.84193 2.80858 2.66589 2.84173 2.75480 1.88279 2.78712 1.88039 2.75785 1.88178 2.76717 1.90994 2.76009 1.90089 2.73728 1.88850 2.76543 1.90332 2.41147 2.36952 2.77223 2.60673 1.93155 2.95995 2.92887 2.09225 2.93791 2.09541 2.10520 2.90470 2.08484 2.90088 2.09957 2.93017 2.91506 2.09257 2.09644 2.08464 2.92800 2.10261 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1.85735 1.84768 1.87706 1.95878 1.95751 1.95711 1.89543 1.95220 1.83180 1.92536 1.90078 1.95497 1.83073 1.85821 1.90090 2.05745 1.92531 1.88506 1.88980 1.86689 1.91057 2.01943 1.89308 1.88233 1.93630 1.96078 1.84107 1.92244 1.90964 1.89094 1.95829 1.85373 1.90530 1.95304 1.89940 1.89243 1.89968 1.89370 1.86782 2.00561 1.87405 1.91825 1.95487 1.93092 1.90025 1.90163 1.89572 1.87858 1.92614 1.83919 1.94153 1.90471 1.94648 1.90228 2.12087 2.12879 2.03343 1.90202 1.89820 1.98485 1.86974 1.90317 1.90246 2.10910 2.13507 2.03899 2.98213 -1.21384 0.88132 1.22749 -2.86218 -0.83353 -1.38758 2.88221 0.66050 1.81172 -2.28400 -0.24897 1.44947 -0.74269 -2.78324 1.43490 -0.69409 -2.81770 -1.18135 0.97906 3.03569 0.66024 2.79934 -1.44676 -1.89925 0.29464 2.36372 2.05286 -0.07247 -2.13353 -1.54811 2.68106 0.62206 -2.60862 1.54716 -0.51301 0.31959 -1.80782 2.41519 -0.08126 3.07429 -3.00787 0.14767 1.06955 -3.05295 -0.94005 -3.04704 -0.88635 1.22655 -0.99451 1.16618 -3.00411 3.08883 -1.17509 1.04683 0.97184 2.99110 -1.07016 -1.12333 0.89593 3.11786 0.93847 3.08372 -1.04720 -1.23003 0.91523 3.06749 2.93887 -1.19906 0.95320 1.09209 -0.97091 3.13649 -1.01962 -3.08262 1.02477 -3.14002 1.08016 -1.09563 1.23391 -0.94826 -3.02512 -3.00092 1.10009 -0.97677 -0.80533 -2.98751 1.21882 -1.11359 3.08779 0.99681 3.07516 0.99335 -1.09763 0.95823 -1.12358 3.06862 1.20893 -0.91835 -3.05806 -2.96740 1.18850 -0.95120 -0.84471 -2.97199 1.17149 -1.39670 0.74533 2.78704 0.74572 2.88776 -1.35372 2.84078 -1.30036 0.74135 -0.45328 1.55994 -2.62061 1.67724 -2.59273 -0.49010 -2.49019 -0.47697 1.62567 -0.04370 3.10530 -2.20005 0.94895 2.03055 -1.10364 1.02551 -1.00725 -3.13061 -2.13010 2.12032 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000017 0.008136 0.001904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.000746e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 15 17 15 18 14 38 16 39 19 43 20 44 21 45 22 50 23 51 24 26 13 24 33 14 15 27 16 28 29 17 30 19 31 20 21 32 34 35 22 36 23 37 26 40 41 42 25 46 47 48 49 1.5039 1.4862 1.4107 1.5038 1.4578 0.9963 1.4749 0.9951 1.4594 0.9958 1.4643 1.0107 1.4606 1.0059 1.4485 0.9994 1.4634 1.0072 1.2761 1.2539 1.467 1.3794 1.0221 1.5663 1.5499 1.1072 1.5547 1.1088 1.114 1.5371 1.1033 1.5351 1.111 1.5506 1.5426 1.1073 1.1094 1.1031 1.5494 1.1127 1.57 1.1056 1.5312 1.1126 1.1023 1.1069 1.5204 1.1035 1.104 1.1031 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 15 14 16 19 20 21 22 23 13 13 24 12 12 12 14 14 15 3 3 3 13 13 16 1 1 1 2 2 13 4 4 4 14 14 17 1 1 1 16 16 19 2 2 2 20 20 21 5 5 5 17 17 34 6 6 6 18 18 22 7 7 7 18 18 23 8 8 8 20 20 26 9 9 9 21 21 41 10 10 12 24 24 24 46 46 47 11 11 22 1 2 3 4 5 6 7 8 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 17 18 38 39 43 44 45 50 51 24 33 33 14 15 27 15 27 27 13 16 28 16 28 28 2 13 29 13 29 29 14 17 30 17 30 30 16 19 31 19 31 31 20 21 32 21 32 32 17 34 35 34 35 35 18 22 36 22 36 36 18 23 37 23 37 37 20 26 40 26 40 40 21 41 42 41 42 42 12 25 25 46 47 48 47 48 48 22 49 49 112.6145 115.8077 106.5259 107.4649 110.8189 108.6191 103.8868 106.9853 112.77 122.6269 117.7406 118.5231 108.5041 113.2722 107.9052 109.5544 110.7692 106.8306 110.7114 109.8935 105.1371 113.0495 108.9289 108.7937 106.4383 105.8611 107.5465 112.2302 112.1547 112.1221 108.5967 111.8568 104.9599 110.313 108.9079 112.0075 104.8922 106.4686 108.9048 117.8999 110.3102 107.9987 108.2863 106.9629 109.4608 115.6887 108.473 107.8583 110.9454 112.3427 105.4849 110.1506 109.4146 108.3375 112.2095 106.2017 109.1651 111.9088 108.821 108.429 108.8564 108.5 107.0221 114.9172 107.3628 109.9 112.0068 110.6346 108.879 108.9472 108.6208 107.6342 110.3623 105.3766 111.2384 109.1258 111.5344 108.9903 121.5191 121.9685 116.5073 108.98 108.7572 113.7243 107.1237 109.0461 109.0031 120.8413 122.3299 116.8273 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 17 15 15 15 18 18 18 15 15 15 38 38 38 39 39 39 43 43 43 44 44 44 45 45 45 50 50 50 51 51 51 24 24 24 33 33 33 13 13 33 33 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 3 3 3 13 13 13 28 28 28 4 4 4 14 14 14 30 30 30 1 1 1 16 16 16 31 31 31 2 2 2 21 21 21 32 32 32 2 2 2 20 20 20 32 32 32 6 6 6 18 18 18 36 36 36 7 7 7 18 18 18 37 37 37 8 8 20 20 40 40 10 10 10 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 15 15 15 17 17 17 15 15 15 18 18 18 14 14 14 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 24 24 24 24 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 2 13 29 16 19 31 1 13 29 20 21 32 13 16 28 14 17 30 17 34 35 18 22 36 18 23 37 20 26 40 21 41 42 14 15 27 14 15 27 10 25 10 25 3 16 28 3 16 28 3 16 28 1 2 29 1 2 29 1 2 29 4 17 30 4 17 30 4 17 30 1 19 31 1 19 31 1 19 31 5 34 35 5 34 35 5 34 35 6 22 36 6 22 36 6 22 36 7 23 37 7 23 37 7 23 37 8 26 40 8 26 40 8 26 40 9 41 42 9 41 42 9 41 42 11 49 11 49 11 49 46 47 48 46 47 170.8375 -69.5658 50.4626 70.3388 -163.9627 -47.7423 -79.5566 165.076 37.7994 103.7159 -130.9673 -14.3635 82.9788 -42.6098 -159.5339 82.2988 -39.6801 -161.3547 -67.626 56.162 173.9906 37.9625 160.5325 -82.7555 -108.8537 16.8599 135.4023 117.5996 -4.1639 -122.2555 -88.661 153.6595 35.6927 -149.5017 88.6177 -29.4289 18.2665 -103.6141 138.3393 -4.6204 176.185 -172.2976 8.5078 61.2683 -174.9368 -53.8694 -174.6059 -50.8109 70.2565 -57.004 66.7909 -172.1417 177.0113 -67.2716 60.0225 55.7199 171.437 -61.2689 -64.3194 51.3978 178.6918 53.7869 176.7021 -59.9883 -70.4563 52.4589 175.7684 168.3997 -68.6851 54.6245 62.5506 -55.6609 179.674 -58.4384 -176.6498 58.685 -179.9255 61.863 -62.8021 70.7302 -54.3023 -173.2925 -171.898 63.0695 -55.9207 -46.096 -171.1284 69.8813 -63.8108 176.9116 57.1057 176.1941 56.9165 -62.8894 54.8966 -64.381 175.8132 69.2814 -52.6139 -175.1943 -170.0056 68.0991 -54.4813 -48.3785 -170.2738 67.1458 -80.0162 42.71 159.6885 42.744 165.4701 -77.5513 162.7794 -74.4945 42.484 -25.9198 89.4252 -150.1034 96.1684 -148.4866 -28.0152 -142.6261 -27.281 93.1903 -2.48 177.9561 -126.0266 54.4095 116.3689 -63.195 58.6912 -57.7722 -179.4318 -122.1181 121.4184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.14989999999983 AuxInfo=1/0/N:25,26,23,19,24,22,21,17,13,20,16,14,18,15,12,11,9,5,10,8,7,6,4,3,1,2/CRV:2.3,5.3,16.1,19.1/rA:51OOOOOOOOOO1O1NCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s3s13;s1s2s13;s4s14;s1s16;s2;s5s17;s6s18;s7s18;s8s20;s9s21;s10s12;s24;s11s22;s13;s14;s15;s16;s17;s18;s12;s19;s19;s20;s21;s3;s4;s22;s23;s23;s5;s6;s7;s25;s25;s25;s26;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2209051 0.1601062 0.1080868 -18.76452 -18.76188 -18.76119 -18.75506 -18.74938 -18.71729 -14.01272 -9.99645 -9.99255 -9.98469 -9.96962 -9.96649 -9.96434 -9.96330 -9.96039 -9.95513 -9.94963 -9.94468 -9.93628 -9.93381 -9.88652 -0.99836 -0.99530 -0.97189 -0.96390 -0.95874 -0.95496 -0.95123 -0.94769 -0.93897 -0.93693 -0.92798 -0.84703 -0.73581 -0.73124 -0.71243 -0.68596 -0.66971 -0.64750 -0.63039 -0.59886 -0.58401 -0.57040 -0.54408 -0.54137 -0.52758 -0.51821 -0.49808 -0.49576 -0.48646 -0.48253 -0.48097 -0.47450 -0.46490 -0.45707 -0.44823 -0.43493 -0.43103 -0.42301 -0.42008 -0.41306 -0.41201 -0.40396 -0.39724 -0.39342 -0.38627 -0.38258 -0.37911 -0.37139 -0.36224 -0.35339 -0.34894 -0.34427 -0.34175 -0.32925 -0.31182 -0.30929 -0.30020 -0.29370 -0.29224 -0.28630 -0.27985 -0.27850 -0.27247 -0.26574 -0.24503 -0.23678 -0.23029 -0.22906 -0.22826 -0.22480 -0.21810 -0.21723 -0.21128 -0.21049 -0.19550 -0.18700 -0.09208 -0.00081 0.01811 0.02798 0.03229 0.03678 0.03908 0.05540 0.06308 0.06718 0.07318 0.07625 0.09623 0.09970 0.10072 0.10562 0.10793 0.11140 0.12192 0.12486 0.12557 0.13217 0.13576 0.13822 0.14886 0.15043 0.15360 0.15903 0.16044 0.16559 0.17053 0.17462 0.18053 0.18225 0.18745 0.19177 0.19481 0.19851 0.20745 0.21068 0.21752 0.22804 0.23059 0.23835 0.24131 0.24789 0.25458 0.25668 0.26371 0.26799 0.28247 0.29000 0.29341 0.30183 0.31134 0.32230 0.32489 0.33063 0.33171 0.34097 0.34356 0.34738 0.34861 0.35542 0.36756 0.37443 0.38064 0.38888 0.39460 0.40331 0.40714 0.40975 0.41408 0.42226 0.43436 0.43959 0.44381 0.44585 0.47101 0.47514 0.47862 0.49071 0.49823 0.50809 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-0.00004 0.00012 -0.00008 -0.00001 -0.00001 -0.00006 0.00069 -0.00003 -0.00029 -0.00008 -0.00017 0.00017 0.00008 0.00024 -0.00008 -0.00002 0.00017 0.00001 0.00000 0.00004 0.00034 0.00109 -0.00008 0.00049 0.00009 0.00031 -0.00112 0.00096 -0.00141 -0.00138 0.00372 -0.00004 0.00209 0.00476 -0.00477 -0.00687 0.00085 -0.00918 0.00013 -0.00554 0.02030 0.00056 -0.03874 0.01064 -0.01182 -0.03829 -0.00661 0.00456 -0.00560 0.00677 -0.01314 -0.02928 0.03077 0.00921 0.04321 -0.00357 0.00194 0.08026 0.00151 -0.05706 0.03773 -0.02103 0.01268 0.02272 -0.01222 -0.00017 0.03931 -0.01148 -0.00944 0.01686 0.01787 -0.01436 -0.01551 0.02471 0.00997 -0.02610 0.01381 -0.01477 -0.00138 0.00019 0.00551 0.01379 0.04970 -0.00319 0.00582 0.02159 0.00619 0.05311 0.05663 -0.01580 0.01129 -0.00827 0.00294 -0.00305 0.01174 0.03551 -0.00366 0.02539 -0.01379 0.00157 0.00150 -0.00269 0.00768 0.00478 0.28526 -0.42824 0.82862 -0.00499 -0.18268 -0.19557 -0.08418 -0.28327 -0.10174 0.10985 -0.17911 0.20598 -0.09304 -0.24676 0.01144 0.26147 -0.15394 -0.43350 -0.02474 -0.19341 -0.05810 0.18824 0.66902 0.56554 -0.12794 0.31735 0.19363 0.09090 0.23792 -0.16112 -0.10642 -0.55887 -0.11087 0.17420 -0.19355 -0.30294 -0.04022 -0.01354 -0.03161 0.13824 0.10177 -0.24795 0.14571 0.07733 -0.26008 -0.06540 -0.02112 -0.00867 -0.01066 -0.01300 -0.05036 0.13194 -0.03163 0.10002 -0.06312 -0.02164 -0.04027 -0.01108 0.04344 -0.03027 0.06248 -0.10912 -0.00303 -0.14616 -0.09255 -0.05290 0.17118 -0.19116 0.13868 -0.10982 -0.39941 0.01084 -0.01444 0.09812 0.21455 -0.28841 -0.37502 0.10565 0.17873 -0.22579 0.03373 0.09208 -0.14310 -0.14643 -0.12436 -0.10333 -0.16891 -0.14213 -0.20655 0.15649 -0.12803 0.09309 -0.00710 -0.09640 -0.04596 0.10525 0.06676 0.05285 0.02439 -0.11926 0.01851 0.15054 -0.01005 0.17393 0.14971 0.14807 -0.04449 -0.18985 0.16602 -0.11828 0.17875 -0.08430 -0.17725 0.09963 -0.27499 -0.04236 -0.25142 -0.32114 0.26317 0.11219 0.38979 -1.55481 -0.46851 -1.14117 0.59203 0.00840 0.14202 -0.06594 0.25333 -0.04143 -0.21297 0.01883 0.34393 -0.07761 0.13578 -0.06410 0.03550 -0.07564 -0.04260 -0.04597 -0.01603 -0.10150 -0.04719 0.05100 -0.01998 -0.01558 -0.02610 -0.04926 0.00692 -0.04007 0.01307 -0.07153 -0.19347 0.02924 -0.11302 -0.15136 0.01298 0.03771 0.23409 0.09531 0.17274 -0.38773 0.21598 -0.13010 -0.08776 0.00375 0.12720 -0.03032 -0.06562 -0.00121 -0.02417 0.00591 -0.06225 0.01709 0.13969 -0.20547 -0.16604 -0.10941 0.13019 -0.02221 0.01562 -0.00683 0.03572 -0.01603 -0.01108 -0.00426 -0.00342 0.00472 0.00573 -0.01354 -0.02566 0.00773 0.00451 0.00986 -0.00270 -0.03157 -0.00647 -0.00196 -0.00216 -0.00661 0.00222 0.01374 0.00422 -0.00222 0.00379 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 4.7095 -1.6702 -1.7254 5.2864 -156.4292 -118.0285 -162.2534 -23.1455 -26.0859 -5.5066 -10.8588 27.5419 -16.6831 -23.1455 -26.0859 -5.5066 198.2887 -80.1770 11.3733 57.1715 28.2112 -22.7183 -23.2025 -6.1695 -6.9161 -28.0157 -7245.0632 -3552.9268 -1043.1633 -537.3121 -192.5599 -184.1795 44.1798 -38.4859 -99.8567 -1875.3672 -1355.3996 -1008.7669 106.8714 -0.1367 -12.5188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.14989999999983 AuxInfo=1/0/N:25,26,23,19,24,22,21,17,13,20,16,14,18,15,12,11,9,5,10,8,7,6,4,3,1,2/CRV:2.3,5.3,16.1,19.1/rA:51OOOOOOOOOO1O1NCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s3s13;s1s2s13;s4s14;s1s16;s2;s5s17;s6s18;s7s18;s8s20;s9s21;s10s12;s24;s11s22;s13;s14;s15;s16;s17;s18;s12;s19;s19;s20;s21;s3;s4;s22;s23;s23;s5;s6;s7;s25;s25;s25;s26;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2285313 0.1663213 0.1054685 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= 299 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18262 LenP2D= 55735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.39D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1428.27619272050 -1428.33456769646 -0.058374975966 -1425.62358982282 2.710977873639 -1428.59615722294 -2.972567400119 -1428.76030516577 -0.164147942824 -1428.62351306204 0.136792103729 -1428.83692308428 -0.213410022242 -1428.85916736007 -0.022244275787 -1428.85938094187 -0.000213581805 -1428.85944490353 -0.000063961659 -1428.85946157140 -0.000016667864 -1428.85921136589 0.000250205507 -1428.85949811381 -0.000286747918 -1428.85950975548 -0.000011641678 -1428.85951005120 -0.000000295716 -1428.85951019706 -0.000000145860 -1428.85951019899 -0.000000001934 -1428.85951020084 -0.000000001847 -1428.85951020097 -0.000000000128 -1428.85951020102 -0.000000000045 -1428.85951020 20 1.424558880532e+03 -8.894971920927e+03 3.272041065775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. 1.85285989e+00 -6.57120718e-01 -6.78824850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 8 8 8 8 8 7 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 -0.016523088 -0.008487062 0.012823271 0.021025458 -0.005411584 0.015624928 0.008439624 0.021103878 0.017168232 0.004320369 0.013711743 0.024146133 -0.017419771 0.006583870 -0.028042679 0.007309144 -0.023321364 -0.015962908 0.024290551 -0.016296802 -0.017468824 -0.011355019 0.011085620 -0.030701174 -0.023277436 0.010994241 -0.025776215 -0.025995085 -0.010429494 0.042745568 -0.016170007 -0.030982133 -0.003800514 -0.001312364 -0.000184785 -0.000433538 0.004519258 0.004954040 0.006713506 -0.008539082 -0.006081394 0.004228143 0.012341955 0.009631112 0.004431601 -0.007252906 -0.001366663 -0.011152148 0.001058012 -0.010588385 -0.006056546 -0.030372851 0.001674161 -0.021267178 0.006545718 0.004792802 0.007238759 0.003413552 0.024843754 0.023406455 -0.005744668 0.007428243 0.008497270 0.001258335 -0.008313056 -0.009955709 0.001880804 -0.012493443 0.020145829 0.022654824 0.007188816 -0.031279704 0.000441985 0.008633590 -0.003114104 0.012978222 0.025213541 0.014924325 -0.003331697 -0.004174031 0.003668802 -0.005795637 -0.002176078 -0.015323307 0.001291948 0.001175759 -0.013679453 0.007670663 -0.004183931 -0.013741291 0.004129612 -0.002379860 -0.012471309 -0.002240921 -0.003900611 -0.002991869 0.003349782 0.001974461 -0.002437464 0.002886139 0.005664549 0.013527691 0.016814196 -0.003586280 0.004082139 0.000701212 0.015074060 0.004470876 -0.013273123 -0.001301337 0.007817694 0.014510982 -0.009358170 -0.000810856 -0.002286730 -0.014820939 0.006075496 -0.001411015 0.008053425 -0.003580650 0.003552783 -0.007319896 0.012849286 0.011352936 -0.009120394 0.002636043 -0.010639022 -0.013435579 -0.003104237 -0.004039329 -0.008463239 0.016849447 -0.003841874 0.012442420 -0.008756297 0.007546760 0.002628842 -0.001442339 -0.000956245 0.002743976 0.002553152 0.000550281 0.003385710 -0.008403390 0.000094893 0.007846895 0.010515199 0.006982817 -0.016146401 0.001298683 -0.002134945 0.015493402 0.003315177 0.042745568 0.012605838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.96255227542 -1428.96257033048 -0.000018055056 -1428.96256973024 0.000000600232 -1428.96257061233 -0.000000882089 -1428.96257062343 -0.000000011101 -1428.96257064191 -0.000000018472 -1428.96257064221 -0.000000000300 -1428.96257064221 -0.000000000002 -1428.96257064216 0.000000000048 -1428.96257064 9 1.422629745277e+03 -8.903643308737e+03 3.275858465881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822389 -18.807166 -18.800662 -18.794251 -18.786660 -18.769267 -18.767261 -18.763684 -18.757366 -18.755990 -18.746296 -14.058440 -10.039981 -10.029266 -10.010428 -9.996192 -9.993952 -9.993619 -9.981606 -9.978999 -9.978416 -9.970399 -9.969103 -9.956128 -9.952512 -9.919169 -1.017720 -0.991317 -0.980821 -0.972027 -0.960056 -0.950236 -0.945159 -0.937721 -0.933403 -0.929447 -0.903758 -0.875471 -0.753421 -0.749675 -0.728138 -0.694368 -0.688912 -0.657654 -0.643471 -0.616915 -0.593416 -0.586277 -0.572807 -0.561237 -0.548812 -0.535315 -0.515591 -0.503653 -0.496096 -0.492665 -0.480166 -0.475978 -0.466953 -0.462587 -0.455479 -0.449382 -0.443679 -0.438386 -0.434864 -0.424955 -0.420998 -0.417903 -0.413116 -0.406796 -0.397167 -0.393577 -0.388628 -0.378929 -0.376825 -0.374641 -0.365975 -0.364469 -0.352101 -0.347370 -0.338519 -0.332088 -0.326214 -0.314140 -0.309619 -0.300323 -0.299580 -0.287798 -0.286580 -0.280135 -0.272061 -0.267152 -0.266911 -0.251548 -0.246006 -0.237711 -0.236214 -0.234164 -0.231062 -0.229536 -0.226646 -0.209282 -0.095176 -0.053682 -0.004425 0.004458 0.015045 0.032500 0.036203 0.038984 0.044565 0.050631 0.057352 0.066145 0.069337 0.078523 0.081038 0.088422 0.097779 0.100001 0.101111 0.107180 0.110147 0.115304 0.120585 0.123634 0.126629 0.132144 0.136484 0.138149 0.139713 0.144174 0.152516 0.156222 0.159382 0.160022 0.164320 0.173735 0.175842 0.181028 0.185030 0.187961 0.194439 0.200314 0.205340 0.207906 0.215806 0.223192 0.230037 0.235832 0.244085 0.249629 0.258759 0.264347 0.267473 0.276609 0.286577 0.288396 0.291038 0.293966 0.305099 0.311016 0.315982 0.325198 0.329745 0.340929 0.342783 0.349881 0.354771 0.358876 0.364157 0.367767 0.371877 0.374907 0.388761 0.394373 0.402394 0.413967 0.415564 0.417327 0.427319 0.436367 0.443581 0.447585 0.462154 0.474580 0.478684 0.486078 0.488779 0.508492 0.508720 0.524301 0.534883 0.541186 0.554797 0.587843 0.589559 0.601047 0.611792 0.621350 0.625594 0.635461 0.649832 0.653556 0.677945 0.690147 0.691164 0.705024 0.717955 0.728115 0.730813 0.763900 0.768170 0.779251 0.785802 0.797486 0.807117 0.810423 0.816773 0.820653 0.827168 0.838520 0.846733 0.857591 0.868223 0.874343 0.887751 0.899378 0.911110 0.918578 0.932452 0.937430 0.942128 0.946513 0.960746 0.970402 0.978850 0.986770 0.996784 0.999143 1.018184 1.020682 1.026761 1.044047 1.045890 1.048253 1.057514 1.060968 1.080633 1.084809 1.101445 1.107502 1.118236 1.133035 1.136338 1.144787 1.150629 1.171302 1.181871 1.185352 1.197709 1.202857 1.218038 1.255768 1.260182 1.284767 1.299437 1.330055 1.363224 1.375726 1.425056 1.485721 1.548249 1.610994 1.631985 1.664392 1.672584 1.719411 1.732188 1.748827 1.757724 1.787115 1.807008 1.849291 22.359743 22.391348 22.413188 22.463066 22.509904 22.524221 22.536625 22.573765 22.584950 22.596406 22.607912 22.617474 22.632559 22.646343 31.471372 41.464758 41.472093 41.484679 41.503612 41.510031 41.519001 41.523623 41.538844 41.550263 41.567253 41.579626 29.116999 29.116254 29.118187 29.117507 29.117809 29.117978 29.118662 29.117146 29.118295 29.117490 29.118021 22.044905 15.959586 15.958906 15.955263 15.958582 15.958344 15.957398 15.956909 15.957513 15.958776 15.957257 15.958654 15.958587 15.959532 15.954943 2.298866 2.570721 2.393083 2.408704 2.550596 2.640395 2.545184 2.425860 2.597743 2.631367 2.681949 2.167997 1.717687 1.765542 1.755275 1.682469 1.594805 1.717151 1.682429 1.771548 1.697395 1.693811 1.420039 1.729457 1.679205 1.652040 1.482901 1.449808 1.413305 1.339701 1.440687 1.590933 1.667593 1.523916 1.480187 1.691270 1.583023 1.452573 1.565764 1.590411 1.461591 1.380550 1.588507 1.627032 1.527659 1.580425 1.571463 1.508644 1.982390 1.429251 1.475037 1.927899 1.848378 1.849360 1.744214 1.626883 2.111990 2.178008 2.172667 2.289326 2.195451 2.239022 2.139707 2.114618 2.219192 2.317778 2.288887 2.310475 2.115045 2.259616 2.264934 2.227409 2.250953 2.331798 2.362283 2.303535 2.086122 2.072386 2.045958 2.120007 1.933362 1.828969 1.609366 1.774940 1.691192 1.777438 1.978259 1.647222 1.634023 1.729170 1.656516 1.425074 1.612081 1.497525 1.619699 1.446239 1.771928 1.718057 1.723427 1.620798 1.726717 1.561796 1.554115 1.620470 1.755633 1.665128 1.505218 1.632554 1.683403 1.622285 1.821719 1.722165 1.816582 1.945252 1.928262 1.814418 2.020840 1.905357 1.815758 1.981890 2.022502 1.774033 2.208218 2.299089 2.017623 1.429534 1.806079 1.924167 2.013593 2.402419 1.914572 1.854750 1.639819 1.747542 2.138098 1.920429 2.121942 1.792440 1.850815 1.876239 2.259337 2.124336 1.480827 2.050852 2.134391 1.996935 2.424784 1.992551 1.956918 2.366215 1.988600 2.189646 2.067775 2.117679 2.120385 2.171236 1.983666 2.019933 2.206720 2.646469 2.413790 3.065466 2.049278 1.945090 1.942913 2.148427 2.077479 2.104012 2.147641 2.088514 2.127326 2.393689 2.427632 2.296336 2.297743 2.339901 2.367605 2.404814 2.508862 2.556977 2.591418 2.483784 2.510879 2.558606 2.667477 2.536731 2.801666 2.747898 2.699074 2.789359 2.707566 2.881434 2.774176 2.825316 2.785864 2.837002 2.787806 2.782419 2.776968 2.821835 2.767024 2.953688 2.832901 2.933809 2.933365 2.881968 2.846710 2.950516 2.898341 2.869525 2.832203 2.911168 2.914913 2.825694 2.791676 2.830435 2.853002 2.734727 2.878126 2.848988 2.778830 2.684136 2.857994 2.904266 2.844203 2.919945 2.853208 2.888112 2.877357 2.804084 2.818658 2.990333 2.777859 2.768956 2.964324 2.941030 3.127397 3.136129 3.020326 3.226329 3.188990 3.234687 3.118174 3.573279 3.273944 3.262269 3.521794 4.914149 4.930668 5.003060 4.857265 5.084036 4.946650 5.060164 5.075025 4.996384 5.149164 5.383726 57.411389 57.410556 57.414232 57.411418 57.405323 57.401157 57.406527 57.388497 57.392230 57.386960 57.374703 57.389597 57.388253 57.383209 80.073608 105.849726 105.848556 105.848741 105.845090 105.846977 105.845752 105.845415 105.846678 105.844582 105.844201 105.842994 1.422629745277D+03 PT38450.400S 2017-08-26T22:14:51.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13232 0.85931 0.94243 0.91613 1.16953 0.97141 1.30622 0.35269 0.13988 0.40736 1.13229 0.85934 0.93780 0.93606 0.96273 1.23341 1.25578 0.14298 0.39751 0.38670 1.13230 0.85945 0.94562 0.90945 0.99792 1.23265 1.23170 0.22246 0.42473 0.42987 1.13229 0.85947 0.94299 0.91829 1.35891 1.05508 1.04827 0.50885 0.26479 0.31088 1.13229 0.85951 0.94443 0.90175 1.18948 1.09001 1.18667 0.38596 0.30047 0.42874 1.13232 0.85941 0.94716 0.91444 1.25291 1.06242 1.14109 0.45042 0.30065 0.32631 1.13226 0.85954 0.93789 0.91231 1.22445 1.16370 1.08361 0.45260 0.36832 0.31716 1.13225 0.85955 0.94090 0.90170 1.30605 1.05152 1.11711 0.48360 0.23579 0.38059 1.13226 0.85957 0.93921 0.90092 1.24130 1.01337 1.21659 0.46512 0.22949 0.44992 1.13245 0.85923 0.97035 0.84682 1.03399 1.32242 1.04932 0.32477 0.43859 0.26193 1.13255 0.85913 0.98402 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1.13232 0.85949 0.94212 0.91691 1.30097 1.13430 1.01293 0.50169 0.34522 0.31271 1.13229 0.85956 0.93626 0.91311 0.99843 1.18529 1.26868 0.23062 0.46194 0.50875 1.13245 0.85929 0.96031 0.88635 1.04602 1.31980 1.03107 0.35820 0.47091 0.26732 1.13258 0.85912 0.98200 0.86578 0.99070 1.08500 1.27861 0.32545 0.28726 0.39231 1.15918 0.83109 0.82823 0.71752 1.12093 0.95538 1.03343 0.39117 0.10252 0.23320 1.17432 0.81401 0.73082 0.56165 0.86843 0.79163 0.94661 0.02942 0.00950 0.13617 1.17443 0.81399 0.73397 0.59170 0.74378 0.87669 0.92626 0.06456 0.08304 0.20527 1.17459 0.81383 0.76127 0.53940 0.85937 0.69958 0.91068 0.00286 0.03284 0.17942 1.17443 0.81399 0.73903 0.58681 0.92188 0.91040 0.71963 0.14553 0.14387 0.02170 1.17447 0.81395 0.74716 0.54842 0.82515 0.82110 0.90085 0.04607 -0.01737 0.18802 1.17450 0.81383 0.74788 0.58227 0.68952 0.93069 0.91510 -0.03660 0.07583 0.10799 1.17437 0.81418 0.73973 0.63112 0.76368 0.89869 0.93496 0.08794 0.13410 0.19391 1.17445 0.81401 0.73947 0.57383 0.85426 0.75595 0.93408 0.03963 0.02219 0.18270 1.17442 0.81403 0.73849 0.59198 0.90976 0.84977 0.79515 0.20958 0.03982 0.05910 1.17439 0.81404 0.74372 0.55859 0.89947 0.93371 0.74156 0.10804 0.17739 0.00744 1.17440 0.81425 0.74202 0.62251 0.78991 0.87830 0.91648 0.11311 0.15799 0.15269 1.17460 0.81419 0.79791 0.23244 0.75142 0.89074 0.82010 0.11350 0.06665 0.04620 1.17417 0.81432 0.72618 0.71795 0.93502 0.88869 0.92020 0.22589 0.17423 0.19527 1.17469 0.81386 0.80309 0.46379 0.68711 0.80353 0.96372 0.12383 0.07306 0.15387 0.50458 0.21148 0.51603 0.25291 0.51232 0.27401 0.51296 0.21964 0.51029 0.25134 0.50835 0.23066 0.49336 0.18332 0.51069 0.28043 0.51260 0.25877 0.51442 0.27212 0.51742 0.22163 0.47417 0.15986 0.47870 0.16278 0.50886 0.25771 0.51646 0.25856 0.51559 0.28919 0.47485 0.16140 0.45731 0.14181 0.46531 0.17352 0.50231 0.23766 0.50154 0.22941 0.51001 0.27343 0.50933 0.29671 0.46794 0.16115 0.45337 0.13641 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 O O O O O O O O O O O N 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 -0.382940 -0.274589 -0.419444 -0.448391 -0.435148 -0.494562 -0.461740 -0.458660 -0.494936 -0.331732 -0.198810 -0.372651 -0.062558 -0.213686 0.026170 -0.177294 -0.047810 -0.000999 -0.372682 -0.090560 -0.182093 -0.158351 -0.361651 0.292242 -0.771920 -0.060553 0.283939 0.231062 0.213676 0.267403 0.238366 0.260998 0.323325 0.208880 0.228638 0.213454 0.260947 0.365968 0.358523 0.233434 0.224976 0.195222 0.363747 0.400881 0.361173 0.260025 0.269051 0.216563 0.193964 0.370913 0.410218 0.00000 1.55653031e+00 4.61536567e-01 2.10609273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9563 1.1731 0.5353 4.1611 -158.8561 -175.6910 -154.7863 -7.9740 -19.1763 -3.0686 4.2550 -12.5799 8.3249 -7.9740 -19.1763 -3.0686 -35.2949 61.0457 45.4706 86.2962 87.7178 31.1469 4.8297 -16.1612 -6.4970 -21.7218 -7349.4513 -5567.2197 -716.4020 -449.2336 90.3897 -293.7833 -95.5301 74.2359 53.3182 -2030.4724 -1176.2250 -1039.3023 89.9874 -52.3880 -35.7046 0 -1428.9625706 3.476E-9 2.444E-5 3.163502,-9.3528253,6.1893233,-5.9284907,-14.2571151,-2.2814552 C01 [X(C14H25N1O11)] 1.5565303 0.4615366 0.2106093 @ 0.000014559 0.000022126 -0.000044398 -0.000072832 0.000050880 0.000072706 0.000011551 0.000008779 -0.000020009 -0.000016422 -0.000009811 0.000041192 -0.000017832 0.000015662 0.000006269 -0.000014738 0.000045190 0.000047713 0.000025609 -0.000011673 -0.000068794 0.000007668 0.000049573 -0.000051141 0.000054661 -0.000039960 0.000003545 0.000003940 -0.000010674 -0.000054317 -0.000018982 0.000002527 -0.000000371 0.000014473 -0.000024223 0.000000431 0.000004820 -0.000005291 -0.000018273 -0.000026832 0.000003085 0.000033040 0.000053077 -0.000069059 -0.000033097 0.000007104 -0.000012732 -0.000069146 -0.000038090 0.000020238 0.000012532 0.000031030 -0.000018809 -0.000003669 0.000011934 -0.000001976 0.000023533 0.000037735 -0.000030848 0.000012856 -0.000040718 -0.000015357 0.000042743 -0.000027620 0.000044631 0.000012964 -0.000003342 -0.000010395 0.000000126 0.000000253 0.000000869 0.000047577 0.000001918 0.000007291 -0.000010025 0.000029028 -0.000009448 0.000043332 -0.000005591 0.000007391 -0.000001534 -0.000000897 -0.000011030 -0.000007723 -0.000004972 0.000007375 0.000002818 -0.000006392 0.000000244 0.000000280 0.000006351 -0.000000700 0.000000119 -0.000012720 0.000010252 -0.000004502 -0.000013064 0.000000619 -0.000007462 -0.000000335 0.000002629 -0.000003030 -0.000008810 0.000003002 -0.000000570 -0.000016141 -0.000004976 0.000017530 0.000022624 0.000007892 -0.000006038 -0.000007864 -0.000020739 0.000018936 0.000015360 0.000006775 0.000010382 0.000016872 -0.000001271 -0.000010848 0.000017128 0.000008041 0.000003691 0.000000488 -0.000008329 -0.000004924 0.000006550 -0.000018726 -0.000011571 0.000017046 0.000016289 -0.000035469 0.000001252 0.000008184 0.000014127 0.000011125 -0.000005078 -0.000005763 0.000008885 -0.000001679 0.000003814 -0.000002251 -0.000001256 -0.000004812 -0.000008491 -0.000008723 -0.000011797 -0.000014881 -0.000036577 0.000012496 -0.000053221 0.000039795 0.000004531 358.14989999999983 AuxInfo=1/0/N:25,26,23,19,24,22,21,17,13,20,16,14,18,15,12,11,9,5,10,8,7,6,4,3,1,2/CRV:2.3,5.3,16.1,19.1/rA:51OOOOOOOOOO1O1NCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s3s13;s1s2s13;s4s14;s1s16;s2;s5s17;s6s18;s7s18;s8s20;s9s21;s10s12;s24;s11s22;s13;s14;s15;s16;s17;s18;s12;s19;s19;s20;s21;s3;s4;s22;s23;s23;s5;s6;s7;s25;s25;s25;s26;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000124903 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C14H25NO11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.14989999999983 0 1 AuxInfo=1/0/N:25,26,23,19,24,22,21,17,13,20,16,14,18,15,12,11,9,5,10,8,7,6,4,3,1,2/CRV:2.3,5.3,16.1,19.1/rA:51OOOOOOOOOO1O1NCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s3s13;s1s2s13;s4s14;s1s16;s2;s5s17;s6s18;s7s18;s8s20;s9s21;s10s12;s24;s11s22;s13;s14;s15;s16;s17;s18;s12;s19;s19;s20;s21;s3;s4;s22;s23;s23;s5;s6;s7;s25;s25;s25;s26;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31767.inp" -scrdir="/scratch/" chk=000124903-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 000124903 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 16 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000073 0.089442 0.024205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.439592e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2776.1924457854 310 724 310 102 102 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 51 51 51 1.00e+00 60 F C14H25NO11 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 0 358.14989999999983 AuxInfo=1/0/N:25,26,23,19,24,22,21,17,13,20,16,14,18,15,12,11,9,5,10,8,7,6,4,3,1,2/CRV:2.3,5.3,16.1,19.1/rA:51OOOOOOOOOO1O1NCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s3s13;s1s2s13;s4s14;s1s16;s2;s5s17;s6s18;s7s18;s8s20;s9s21;s10s12;s24;s11s22;s13;s14;s15;s16;s17;s18;s12;s19;s19;s20;s21;s3;s4;s22;s23;s23;s5;s6;s7;s25;s25;s25;s26;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2285312 0.1663213 0.1054685 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= 21321 NPrTT= 108501 LenC2= 18262 LenP2D= 55735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.39D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1428.45992910523 -1428.30563129172 0.154297813508 -1428.82288185547 -0.517250563748 -1428.86247817816 -0.039596322696 -1428.95738051967 -0.094902341510 -1428.96190193457 -0.004521414899 -1428.96212555187 -0.000223617304 -1428.96223694130 -0.000111389421 -1428.96225574435 -0.000018803057 -1428.96249585028 -0.000240105925 -1428.96249854612 -0.000002695841 -1428.96249729348 0.000001252643 -1428.96249919263 -0.000001899151 -1428.96249926967 -0.000000077038 -1428.96249927283 -0.000000003163 -1428.96249927294 -0.000000000109 -1428.96249927307 -0.000000000127 -1428.96249927 17 1.422629972580e+03 -8.903643696234e+03 3.275858778595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 2.06D+02 4.94D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.85D+01 1.66D+00. 153 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.09D-01 2.47D-02. 153 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 8.18D-05 1.09D-03. 104 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 9.48D-09 9.78D-06. 4 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.19D-12 9.34D-08. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.14D-15 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 723 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.960 -7.678 213.713 6.760 6.119 155.500 326.753 -14.841 323.287 10.226 25.569 307.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9910.500S 2017-08-26T22:56:35.000+02:00 -18.82239 -18.80718 -18.80066 -18.79425 -18.78665 -18.76926 -18.76727 -18.76369 -18.75735 -18.75598 -18.74630 -14.05842 -10.03999 -10.02925 -10.01043 -9.99618 -9.99394 -9.99361 -9.98160 -9.97900 -9.97842 -9.97040 -9.96911 -9.95613 -9.95250 -9.91916 -1.01772 -0.99132 -0.98082 -0.97201 -0.96005 -0.95023 -0.94516 -0.93772 -0.93341 -0.92945 -0.90375 -0.87546 -0.75342 -0.74967 -0.72814 -0.69437 -0.68891 -0.65765 -0.64347 -0.61691 -0.59342 -0.58628 -0.57280 -0.56123 -0.54881 -0.53531 -0.51559 -0.50366 -0.49609 -0.49267 -0.48016 -0.47597 -0.46695 -0.46258 -0.45548 -0.44938 -0.44367 -0.43838 -0.43486 -0.42495 -0.42099 -0.41790 -0.41311 -0.40680 -0.39717 -0.39358 -0.38863 -0.37893 -0.37682 -0.37464 -0.36597 -0.36446 -0.35210 -0.34737 -0.33852 -0.33208 -0.32621 -0.31414 -0.30962 -0.30032 -0.29958 -0.28780 -0.28658 -0.28013 -0.27206 -0.26716 -0.26691 -0.25154 -0.24600 -0.23771 -0.23621 -0.23416 -0.23106 -0.22954 -0.22664 -0.20928 -0.09518 -0.05367 -0.00442 0.00447 0.01505 0.03252 0.03621 0.03899 0.04458 0.05063 0.05736 0.06615 0.06934 0.07853 0.08105 0.08844 0.09779 0.10000 0.10111 0.10719 0.11015 0.11531 0.12059 0.12364 0.12664 0.13215 0.13650 0.13816 0.13972 0.14418 0.15252 0.15623 0.15939 0.16002 0.16433 0.17374 0.17585 0.18103 0.18504 0.18797 0.19445 0.20032 0.20535 0.20792 0.21583 0.22320 0.23004 0.23583 0.24411 0.24964 0.25876 0.26439 0.26748 0.27661 0.28659 0.28841 0.29105 0.29400 0.30512 0.31102 0.31600 0.32523 0.32976 0.34097 0.34281 0.34989 0.35479 0.35892 0.36418 0.36778 0.37190 0.37493 0.38876 0.39438 0.40242 0.41401 0.41559 0.41735 0.42734 0.43638 0.44360 0.44760 0.46220 0.47458 0.47871 0.48609 0.48876 0.50852 0.50874 0.52431 0.53491 0.54119 0.55482 0.58787 0.58958 0.60107 0.61180 0.62136 0.62560 0.63547 0.64984 0.65356 0.67795 0.69016 0.69118 0.70503 0.71796 0.72812 0.73083 0.76391 0.76817 0.77926 0.78581 0.79748 0.80712 0.81044 0.81678 0.82065 0.82716 0.83853 0.84673 0.85759 0.86824 0.87434 0.88777 0.89939 0.91111 0.91859 0.93245 0.93742 0.94213 0.94653 0.96075 0.97041 0.97885 0.98677 0.99679 0.99915 1.01819 1.02070 1.02678 1.04405 1.04589 1.04826 1.05751 1.06097 1.08064 1.08481 1.10145 1.10752 1.11824 1.13304 1.13634 1.14478 1.15062 1.17132 1.18188 1.18536 1.19771 1.20286 1.21804 1.25578 1.26020 1.28476 1.29948 1.33009 1.36323 1.37578 1.42506 1.48574 1.54825 1.61100 1.63200 1.66440 1.67260 1.71942 1.73219 1.74882 1.75772 1.78711 1.80702 1.84931 22.35975 22.39135 22.41319 22.46307 22.50990 22.52422 22.53663 22.57376 22.58495 22.59642 22.60792 22.61747 22.63256 22.64634 31.47139 41.46476 41.47209 41.48467 41.50361 41.51004 41.51901 41.52362 41.53884 41.55028 41.56725 41.57962 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 O O O O O O O O O O O N 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 -0.383100 -0.274702 -0.419426 -0.448391 -0.435170 -0.494571 -0.461763 -0.458653 -0.494973 -0.331833 -0.198825 -0.372860 -0.062389 -0.213593 0.026279 -0.177367 -0.047547 -0.000465 -0.372580 -0.090727 -0.182147 -0.158458 -0.361472 0.292544 -0.772013 -0.060504 0.283814 0.231018 0.213668 0.267366 0.238254 0.260869 0.323335 0.208839 0.228613 0.213466 0.260917 0.365959 0.358514 0.233464 0.224920 0.195173 0.363738 0.400875 0.361173 0.260025 0.269059 0.216578 0.193952 0.370912 0.410205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O O O N C C C C C C C C C C C C C C -0.383100 -0.274702 -0.053467 -0.089877 -0.071432 -0.093697 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.5160 27.2158 36.6684 49.8903 52.7368 63.9483 68.8656 82.8280 87.7915 96.9475 100.7208 115.9520 121.6847 135.0043 156.2115 161.5138 169.2292 182.2104 188.4519 208.2035 241.7309 242.6684 247.2821 274.7665 278.3257 289.8904 299.1918 303.2842 315.1617 322.5258 347.7964 383.2042 404.7700 427.7805 436.2979 445.2976 459.0472 467.8739 470.7336 506.0547 535.9931 545.7019 552.0668 564.0990 572.3404 594.4773 608.5940 624.0034 673.5341 689.5934 702.5254 710.9425 722.7385 756.8170 798.8053 810.1444 825.5589 832.8921 850.7973 875.7193 879.2014 898.1948 916.9054 955.6358 961.6195 964.1925 972.0466 992.5938 993.5541 998.1329 1008.7052 1028.9205 1040.9206 1044.8728 1052.0218 1061.7734 1076.7612 1083.4163 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