Gaussian 09 GINC-KIMIK2025 CBGUSER 000225202 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:13,11,14,23,22,10,7,8,20,6,18,21,9,15,12,5,16,19,17,4,3,1,2/CRV:9.3,11.3,12.3,17.3,18.3,19.3/rA:55OOOOCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8;s7;s1s2;s10;s12;s2;s15;s3s16;s16;s4s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22540.inp" -scrdir="/scratch/" chk=000225202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225202 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 9 12 12 15 17 22 19 23 6 7 9 24 8 25 26 11 27 28 10 29 30 31 32 13 33 34 35 36 37 14 38 39 40 41 42 43 44 16 45 46 17 18 19 20 47 21 21 48 49 50 51 52 53 54 55 1.4483 1.4285 1.4261 1.4439 1.3956 1.4566 1.373 1.4506 1.5417 1.5412 1.5413 1.1205 1.5332 1.1116 1.1085 1.5266 1.1085 1.11 1.5349 1.107 1.109 1.1049 1.1062 1.527 1.1078 1.1076 1.0954 1.0959 1.0962 1.5183 1.1169 1.096 1.0959 1.0958 1.0967 1.0968 1.0984 1.5063 1.1045 1.1092 1.408 1.3991 1.4117 1.3996 1.0899 1.4101 1.3917 1.09 1.0884 1.0934 1.0928 1.1015 1.0957 1.0936 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 9 12 17 19 6 6 6 7 7 9 5 5 5 8 8 25 5 5 5 11 11 27 6 6 6 10 10 29 1 1 1 5 5 31 8 8 8 13 13 33 7 7 7 35 35 36 1 1 1 2 2 14 10 10 10 39 39 40 12 12 12 42 42 43 2 2 2 16 16 45 15 15 17 3 3 16 16 16 20 4 4 17 18 18 21 19 19 20 3 3 3 50 50 51 4 4 4 53 53 54 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 15 22 23 7 9 24 9 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 5 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 2 14 38 14 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 17 18 18 16 19 19 20 47 47 17 21 21 21 48 48 20 49 49 50 51 52 51 52 52 53 54 55 54 55 55 116.7052 118.9561 112.9624 118.53 111.8391 110.8975 107.6761 110.932 108.5729 106.705 112.4895 109.642 109.4195 110.2396 109.3902 105.4136 112.4708 109.7196 109.1386 109.5337 109.6404 106.1385 111.523 109.9474 109.8767 109.8583 109.8849 105.581 113.1068 108.9197 100.9009 112.5033 111.1934 109.5873 111.682 109.8841 109.9146 109.6988 109.7033 105.7881 111.8557 111.0043 111.4596 107.427 107.6506 107.2167 110.1456 104.7778 111.8049 114.2195 100.9976 115.0702 111.6197 111.6411 111.1739 107.3674 107.392 107.4155 111.066 110.8315 111.8251 108.3458 106.5927 107.9992 109.6896 111.3822 102.7887 112.418 110.704 109.4497 120.5045 120.0217 119.4446 119.3268 120.6104 119.9302 120.4315 119.1422 120.4253 127.8943 112.1576 119.9474 120.686 119.7097 119.5999 119.502 118.8892 121.6083 102.3556 109.4549 110.7344 111.7129 111.5211 110.7682 111.1467 109.0506 101.8859 110.7812 111.8391 111.8042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 15 15 15 12 12 12 22 22 17 17 17 23 23 19 19 19 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 1 1 1 2 2 2 38 38 38 2 2 45 45 46 46 15 15 18 18 15 15 17 17 3 3 16 16 16 16 47 47 4 4 17 17 18 18 48 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 12 12 12 12 12 12 15 15 15 17 17 22 22 22 19 19 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 31 32 2 14 38 1 14 38 16 45 46 16 19 50 51 52 17 21 53 54 55 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 1 31 32 1 31 32 1 31 32 10 29 30 10 29 30 10 29 30 35 36 37 35 36 37 35 36 37 13 33 34 13 33 34 13 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 18 17 18 17 18 3 19 3 19 20 47 20 47 4 21 4 21 21 48 21 48 20 49 20 49 19 49 19 49 80.0432 -45.8399 -161.1117 64.5691 -172.1538 -46.8768 59.6567 -57.9199 177.9736 -103.43 21.6762 138.7774 -86.4935 97.6953 171.2213 -70.1562 52.2434 11.9349 -168.3965 43.0646 -79.3492 162.3403 66.6876 -56.3585 -171.5126 -168.9102 68.0437 -47.1104 -52.5121 -175.5582 69.2877 -157.6563 -35.473 80.4359 77.9608 -159.8559 -43.947 -38.9876 83.1957 -160.8953 -82.7496 41.1917 164.547 42.1664 166.1077 -70.537 160.2549 -75.8039 47.5515 -178.619 59.2679 -56.521 -55.9082 -178.0213 66.1898 59.5646 -62.5485 -178.3374 59.6994 179.6764 -60.8778 -62.5891 57.388 176.8338 -178.6781 -58.7011 60.7447 -179.8076 -57.8336 58.1914 -57.6432 64.3309 -179.6442 58.0991 -179.9268 -63.9019 60.118 -60.0594 -179.9928 -61.9626 177.8599 57.9266 -177.7595 62.063 -57.8703 78.1418 -161.3644 -40.7989 -161.2457 -40.7519 79.8136 -45.0548 75.439 -163.9955 132.6468 -49.3304 8.1396 -173.8376 -114.6113 63.4115 -0.2351 175.6051 -178.2692 -2.4291 -177.5125 2.838 0.5313 -179.1182 -2.0225 178.3317 -177.8085 2.5457 1.2836 -179.4751 -179.0714 0.1699 179.5566 -0.2109 -0.7452 179.4874 -1.1673 178.5937 179.5906 -0.6485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 330 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 17669 LenP2D= 53779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.68D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00269 0.00308 0.00311 0.00340 0.00354 0.00390 0.00409 0.00467 0.00575 0.00839 0.00989 0.01344 0.01501 0.01717 0.01857 0.02011 0.02062 0.02098 0.02115 0.02154 0.02200 0.02408 0.02580 0.03245 0.03452 0.03471 0.03498 0.03744 0.03820 0.04681 0.04755 0.04787 0.04810 0.04812 0.04970 0.05074 0.05434 0.05481 0.05523 0.05559 0.05565 0.05615 0.05705 0.05761 0.05855 0.06658 0.07527 0.08166 0.08399 0.08415 0.08585 0.08638 0.09910 0.10162 0.10520 0.10688 0.11016 0.11417 0.11913 0.12231 0.12276 0.12323 0.12498 0.13787 0.14684 0.15151 0.15762 0.15890 0.15958 0.15979 0.15995 0.15999 0.16001 0.16002 0.16004 0.16009 0.16014 0.16036 0.16065 0.16143 0.16215 0.16325 0.16529 0.17139 0.18632 0.20525 0.21232 0.21437 0.21853 0.22038 0.22091 0.22971 0.23675 0.23886 0.24154 0.24803 0.25026 0.25600 0.26085 0.27354 0.28163 0.28759 0.29019 0.29054 0.29315 0.29806 0.29925 0.30095 0.30916 0.31598 0.31933 0.32316 0.32539 0.32665 0.32737 0.32751 0.32820 0.32852 0.32869 0.32924 0.32947 0.33194 0.33292 0.33483 0.33575 0.33824 0.34035 0.34038 0.34088 0.34112 0.34136 0.34147 0.34150 0.34195 0.34217 0.34303 0.34360 0.34523 0.34592 0.34820 0.34828 0.35004 0.36672 0.37127 0.37867 0.38812 0.39791 0.40483 0.41318 0.42469 0.43307 0.45345 0.45528 0.45842 0.47004 0.47228 0.52641 0.55058 RFO step: Lambda=-9.14573669D-08. 1 2 3 0.00194524 0.00000206 0.00000000 0.00000073 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 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 0.00004 0.00005 0.00005 -0.00035 -0.00038 -0.00025 -0.00038 -0.00041 -0.00028 -0.00041 -0.00044 -0.00031 0.00144 0.00134 0.00146 0.00136 0.00160 0.00150 0.00007 0.00016 0.00016 0.00026 0.00000 0.00001 -0.00010 -0.00009 -0.00035 -0.00014 -0.00045 -0.00024 -0.00008 -0.00004 -0.00009 -0.00005 0.00027 0.00021 0.00006 0.00000 0.00009 0.00015 0.00006 0.00012 2.80569 2.74792 2.77522 2.80960 2.67861 2.81448 2.67462 2.79967 2.93639 2.93672 2.91379 2.10608 2.92142 2.09467 2.10025 2.91875 2.09240 2.09345 2.92229 2.09907 2.09480 2.09830 2.08880 2.91774 2.09651 2.09636 2.09217 2.08936 2.08679 2.89347 2.09754 2.09108 2.09099 2.08945 2.08469 2.08483 2.08389 2.87019 2.08301 2.08741 2.68193 2.67988 2.69586 2.66698 2.07085 2.66531 2.67128 2.06974 2.06878 2.08097 2.08804 2.08730 2.09151 2.08722 2.08007 2.00324 2.04875 1.98592 2.00634 1.96068 1.92963 1.88479 1.95976 1.87837 1.84452 2.00321 1.89991 1.89577 1.91600 1.88862 1.85448 1.99577 1.89769 1.89139 1.89623 1.91875 1.85911 1.96911 1.90878 1.92445 1.90444 1.89802 1.85549 1.90839 1.90310 1.88778 1.92197 1.95658 1.88501 1.97215 1.90480 1.90425 1.91252 1.91249 1.85386 1.93593 1.93681 1.95788 1.87894 1.88003 1.87083 1.98107 1.86296 1.91465 1.99666 1.76439 1.94385 1.93696 1.93661 1.94722 1.87762 1.88142 1.88122 1.90990 1.91871 1.94397 1.90086 1.88363 1.90598 1.97762 1.94477 1.79708 1.92230 1.91682 1.90033 2.10925 2.09891 2.07492 2.07911 2.10653 2.09705 2.11118 2.06993 2.10183 2.12760 2.05846 2.09590 2.09378 2.09825 2.09100 2.09226 2.06462 2.12627 1.83738 1.92705 1.90627 1.92768 1.93259 1.93077 1.91976 1.93689 1.83896 1.91767 1.91777 1.93152 2.44555 0.34326 -1.70250 1.14388 -2.92344 -0.81519 1.16492 -0.97893 -3.06958 -1.56609 0.61344 2.64774 -1.98956 1.18602 -3.11481 -1.03418 1.09260 1.10745 -2.08743 1.11531 -1.01047 -3.10182 1.20327 -0.95164 -2.96380 -2.87557 1.25271 -0.75945 -0.86542 -3.02033 1.25069 -2.96425 -0.84192 1.17219 1.13096 -3.02990 -1.01578 -0.89178 1.23055 -3.03852 -1.11138 0.97933 3.07843 1.09348 -3.09899 -0.99989 3.13655 -1.05592 1.04318 3.06822 0.94529 -1.08903 -1.06867 3.09158 1.05727 0.94820 -1.17473 3.07414 0.99082 3.07859 -1.11245 -1.13231 0.95546 3.04760 3.12269 -1.07273 1.01942 3.13754 -1.01319 1.00550 -1.02026 1.11220 3.13089 0.99674 3.12921 -1.13529 1.04189 -1.04476 3.14040 -1.08624 3.11030 1.01227 -3.11388 1.08266 -1.01537 1.14672 -3.04955 -0.93452 -2.92989 -0.84298 1.27205 -0.94278 1.14414 -3.02402 2.12142 -1.03636 -0.07019 3.05521 -2.16299 0.96241 -0.01709 3.09071 3.14048 -0.03491 -3.13375 0.03166 -0.00803 -3.12580 -0.03642 -3.12361 3.13951 0.05233 0.03399 -3.12671 -3.13185 -0.00937 -3.11559 0.03466 -0.02628 3.12397 -0.01653 3.11608 -3.13909 -0.00648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.007401 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.399441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 9 12 12 15 17 22 19 23 6 7 9 24 8 25 26 11 27 28 10 29 30 31 32 13 33 34 35 36 37 14 38 39 40 41 42 43 44 16 45 46 17 18 19 20 47 21 21 48 49 50 51 52 53 54 55 1.4848 1.4542 1.4685 1.4868 1.4175 1.4894 1.4153 1.4815 1.5539 1.5541 1.5419 1.1145 1.5459 1.1085 1.1114 1.5446 1.1072 1.1078 1.5464 1.1108 1.1085 1.1104 1.1053 1.544 1.1094 1.1093 1.1071 1.1056 1.1043 1.5312 1.11 1.1065 1.1065 1.1057 1.1032 1.1032 1.1027 1.5188 1.1023 1.1046 1.4192 1.4181 1.4266 1.4113 1.0958 1.4104 1.4136 1.0953 1.0947 1.1012 1.1049 1.1045 1.1068 1.1045 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 9 12 17 19 6 6 6 7 7 9 5 5 5 8 8 25 5 5 5 11 11 27 6 6 6 10 10 29 1 1 1 5 5 31 8 8 8 13 13 33 7 7 7 35 35 36 1 1 1 2 2 14 10 10 10 39 39 40 12 12 12 42 42 43 2 2 2 16 16 45 15 15 17 3 3 16 16 16 20 4 4 17 18 18 21 19 19 20 3 3 3 50 50 51 4 4 4 53 53 54 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 15 22 23 7 9 24 9 24 24 8 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 5 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 2 14 38 14 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 17 18 18 16 19 19 20 47 47 17 21 21 21 48 48 20 49 49 50 51 52 51 52 52 53 54 55 54 55 55 114.7792 117.3915 113.7817 114.9552 112.3516 110.5491 107.9923 112.2776 107.6201 105.6904 114.7832 108.8542 108.6128 109.7765 108.2121 106.2551 114.3369 108.7299 108.3715 108.6507 109.9411 106.5192 112.8221 109.3688 110.2614 109.1192 108.7435 106.3107 109.3416 109.0398 108.1478 110.1235 112.1118 108.0069 112.9991 109.1369 109.104 109.579 109.5764 106.2179 110.9172 110.9807 112.1753 107.653 107.7169 107.1903 113.511 106.7384 109.6979 114.3967 101.0938 111.3773 110.979 110.9616 111.5675 107.579 107.797 107.7849 109.4396 109.9313 111.3796 108.9089 107.9243 109.2014 113.3144 111.4231 102.9548 110.1431 109.8272 108.885 120.8552 120.2558 118.8827 119.1204 120.698 120.1528 120.9632 118.601 120.4216 121.9106 117.9349 120.0845 119.9641 120.2196 119.8073 119.8782 118.2937 121.8261 105.2686 110.4124 109.2134 110.4505 110.7376 110.6263 109.9858 110.9748 105.3604 109.8733 109.8821 110.6806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 15 15 15 12 12 12 22 22 17 17 17 23 23 19 19 19 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 1 1 1 2 2 2 38 38 38 2 2 45 45 46 46 15 15 18 18 15 15 17 17 3 3 16 16 16 16 47 47 4 4 17 17 18 18 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 12 12 12 12 12 12 15 15 15 17 17 22 22 22 19 19 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 31 32 2 14 38 1 14 38 16 45 46 16 19 50 51 52 17 21 53 54 55 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 1 31 32 1 31 32 1 31 32 10 29 30 10 29 30 10 29 30 35 36 37 35 36 37 35 36 37 13 33 34 13 33 34 13 33 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 17 18 17 18 17 18 3 19 3 19 20 47 20 47 4 21 4 21 21 48 21 48 20 49 20 49 19 49 19 139.986 19.531 -97.6793 65.5489 -167.4944 -46.6998 66.7116 -56.1207 -175.9092 -89.6244 35.2592 151.8125 -114.0626 67.8904 -178.4942 -59.2826 62.57 63.4299 -119.6115 63.9754 -57.8154 -177.6528 68.895 -54.573 -169.8576 -164.8145 71.7175 -43.5671 -49.6379 -173.1058 71.6095 -169.878 -48.2791 67.1228 64.7707 -173.6304 -58.2285 -51.1262 70.4727 -174.1254 -63.7122 56.0783 176.3593 62.6196 -177.5898 -57.3089 179.6756 -60.5338 59.7471 175.7931 54.1514 -62.4065 -61.2326 177.1257 60.5678 54.3268 -67.315 176.1272 56.7285 176.3498 -63.7748 -64.9139 54.7073 174.5828 178.8742 -61.5045 58.3709 179.7679 -58.0492 57.6119 -58.4494 63.7336 179.3947 57.1146 179.2976 -65.0414 59.6944 -59.8622 179.9297 -62.2406 178.2029 57.9948 -178.4147 62.0288 -58.1794 65.7225 -174.7047 -53.5295 -167.8488 -48.276 72.8992 -53.9935 65.5793 -173.2455 121.4661 -59.456 -4.1055 174.9725 -124.0218 55.0562 -0.9826 177.0753 179.927 -2.0151 -179.5505 1.8136 -0.4545 -179.0904 -2.0667 -178.9613 179.9065 3.0119 1.952 -179.1451 -179.4368 -0.534 -178.5259 1.9739 -1.5095 178.9903 -0.9525 178.5296 -179.8599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:13,11,14,23,22,10,7,8,20,6,18,21,9,15,12,5,16,19,17,4,3,1,2/CRV:9.3,11.3,12.3,17.3,18.3,19.3/rA:55OOOOCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8;s7;s1s2;s10;s12;s2;s15;s3s16;s16;s4s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3879815 0.1267155 0.1223396 -9.95582 -9.94866 -9.94008 -9.93201 -9.92856 -9.92825 -9.90415 -9.89568 -9.89458 -9.89237 -9.88867 -9.88783 -9.88513 -9.88443 -9.88318 -9.88051 -9.87385 -9.87357 -0.98142 -0.97888 -0.95720 -0.91820 -0.77664 -0.74184 -0.71349 -0.70336 -0.68384 -0.68061 -0.66050 -0.64681 -0.62754 -0.61429 -0.60966 -0.58306 -0.55338 -0.54719 -0.52963 -0.52165 -0.50963 -0.49930 -0.47093 -0.46204 -0.45092 -0.44314 -0.43113 -0.42226 -0.41831 -0.41636 -0.40926 -0.40834 -0.39669 -0.39097 -0.38495 -0.38113 -0.37606 -0.37286 -0.37101 -0.36480 -0.35536 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.2272 -0.1945 1.6758 2.0862 -141.0061 -142.1627 -137.1920 1.3721 -5.9430 2.1135 -0.8858 -2.0424 2.9283 1.3721 -5.9430 2.1135 -149.0731 -0.3727 14.8171 -41.2333 -12.4841 40.1532 -45.7444 -4.4110 17.7299 10.3762 -9407.8823 -1730.4959 -2085.4102 83.3828 -126.2670 -54.3578 24.6370 -54.3146 44.5828 -1874.7217 -1947.5724 -640.2676 -30.2085 -25.7724 19.1593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:13,11,14,23,22,10,7,8,20,6,18,21,9,15,12,5,16,19,17,4,3,1,2/CRV:9.3,11.3,12.3,17.3,18.3,19.3/rA:55OOOOCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8;s7;s1s2;s10;s12;s2;s15;s3s16;s16;s4s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3756913 0.1326802 0.1195026 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= 282 283 283 283 283 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 20503 NPrTT= 102054 LenC2= 17679 LenP2D= 53770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.59D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 273 274 275 276 278 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1042.18909534843 -1042.33567633550 -0.146580987068 -1042.63634646339 -0.300670127893 -1042.65007956945 -0.013733106058 -1042.66710729011 -0.017027720660 -1042.66804310657 -0.000935816458 -1042.66809003883 -0.000046932264 -1042.66810102428 -0.000010985449 -1042.66815137801 -0.000050353736 -1042.66815498474 -0.000003606724 -1042.66815370411 0.000001280633 -1042.66815552281 -0.000001818703 -1042.66815555472 -0.000000031913 -1042.66815555549 -0.000000000771 -1042.66815555558 -0.000000000082 -1042.66815555558 -0.000000000006 -1042.66815556 16 1.038565888882e+03 -6.659587378039e+03 2.464426352233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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. 4.82807234e-01 -7.65085287e-02 6.59326814e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001449637 -0.005101291 0.016932070 0.016818033 0.015442564 -0.019140753 -0.007733174 0.009581985 0.003484929 -0.004868370 -0.006544589 0.000492411 -0.001812997 0.000766360 -0.004236353 0.000625379 -0.001961783 -0.001888615 0.004715256 0.002527368 0.002648953 -0.000185392 0.004583316 0.000283308 -0.005083699 -0.015478980 -0.001643655 0.000754869 -0.000080787 -0.000430982 -0.000821194 -0.001037559 0.005614299 0.006337252 0.006017423 0.001622970 0.004612014 0.002951664 -0.002846370 0.002760950 0.007962488 0.006295991 -0.008015261 0.007661293 0.001336650 -0.005666187 0.003020195 0.002410483 -0.001574883 0.002109670 -0.009412385 0.007298303 0.006125513 -0.004601271 0.005718311 -0.004976935 -0.014961453 0.005236937 -0.001327752 -0.010916306 0.001772526 -0.000006071 -0.000739033 -0.000385748 0.008127527 0.006619609 -0.010998389 -0.005341923 -0.002897291 -0.000022666 0.004363441 0.001767169 0.006344167 -0.004205340 -0.001476745 -0.000105719 -0.000215866 -0.001048315 -0.001892124 -0.001698910 0.000341465 0.000333822 -0.001766987 -0.001803998 -0.000933246 -0.001122596 -0.002168225 0.001846011 0.001730110 -0.001562262 0.001441251 -0.003165986 -0.001788746 0.001623057 -0.003024048 -0.006164734 -0.001074553 -0.000610852 -0.000632464 -0.000491986 0.000342464 0.001440103 0.002650722 -0.004963179 -0.004433097 0.001557797 -0.001340199 0.006458387 -0.006223613 -0.000273758 0.000009916 -0.008473717 0.003326423 0.010098243 -0.000907304 -0.005689220 -0.003650372 0.002219622 -0.001312837 0.006406928 0.004679664 0.004039947 -0.003248470 0.004106512 -0.001348359 0.002082190 0.001550688 0.004506916 -0.001447494 -0.002998904 -0.002481569 -0.000554323 -0.003039426 0.000900828 -0.003236170 -0.005548668 -0.002471811 0.002194332 0.002436056 0.002340122 -0.000984654 0.001063463 -0.000446233 -0.003820695 -0.002661777 -0.002769760 -0.000631240 0.002074753 -0.003413218 0.009651060 0.000928089 -0.010365592 0.003650526 0.002167116 -0.002342677 0.002214044 -0.003054764 0.001321070 0.002687966 -0.002362464 -0.001505678 0.008841991 -0.005286758 -0.001356345 0.006780479 0.019140753 0.005146515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.69575585281 -1042.69576929285 -0.000013440037 -1042.69576924186 0.000000050994 -1042.69576934410 -0.000000102243 -1042.69576934886 -0.000000004757 -1042.69576935008 -0.000000001226 -1042.69576935012 -0.000000000038 -1042.69576935017 -0.000000000046 -1042.69576935 8 1.037365212307e+03 -6.635974343254e+03 2.453670039204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777722 -18.777202 -18.759270 -18.757277 -9.990448 -9.957279 -9.957001 -9.937337 -9.936615 -9.929992 -9.928789 -9.911807 -9.905360 -9.904367 -9.901515 -9.893683 -9.887128 -9.885254 -9.882105 -9.880566 -9.879469 -9.876958 -9.869474 -0.959540 -0.951192 -0.938526 -0.897889 -0.773835 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0.210322 0.214387 0.217888 0.221886 0.229894 0.232260 0.235459 0.239079 0.245550 0.254897 0.256780 0.261255 0.263964 0.271166 0.278525 0.283520 0.288814 0.292169 0.300694 0.307262 0.312343 0.313878 0.321533 0.323110 0.330262 0.335995 0.338558 0.343847 0.346552 0.350312 0.354541 0.358567 0.364297 0.378254 0.379936 0.381628 0.390962 0.394292 0.401133 0.407807 0.416947 0.419240 0.421131 0.430077 0.432746 0.444562 0.454007 0.461097 0.463568 0.476480 0.483285 0.485977 0.495890 0.499443 0.503901 0.512030 0.514578 0.521923 0.533506 0.545644 0.565462 0.573684 0.589416 0.595600 0.618067 0.623711 0.631018 0.647902 0.670716 0.701799 0.712414 0.721787 0.734198 0.761998 0.784849 0.810057 0.824772 0.844069 0.854227 0.860913 0.875678 0.884025 0.891467 0.905143 0.914332 0.922412 0.934037 0.944278 0.948207 0.969311 0.975489 0.987521 0.988502 0.997420 1.000401 1.009774 1.022481 1.031028 1.034828 1.039044 1.045510 1.070796 1.084522 1.090099 1.097958 1.101938 1.111643 1.120293 1.124003 1.127641 1.143250 1.146687 1.152696 1.159171 1.169094 1.184806 1.193278 1.199125 1.201984 1.217863 1.226808 1.245615 1.257675 1.265076 1.275447 1.283800 1.293879 1.315652 1.334917 1.366847 1.392427 1.423690 1.454553 1.469121 1.525048 1.711739 1.748289 1.763228 1.831541 22.297377 22.459030 22.493267 22.525391 22.550074 22.556565 22.561102 22.590307 22.612513 22.621816 22.632191 22.639949 22.664795 22.670246 22.690543 22.693397 22.704351 22.708631 22.789520 41.527151 41.556457 41.566329 41.582825 29.117501 29.117629 29.117352 29.117488 15.962000 15.955560 15.955145 15.957663 15.958528 15.957937 15.958188 15.953858 15.955691 15.954541 15.954626 15.958265 15.955332 15.958908 15.958192 15.957595 15.958098 15.957704 15.957176 2.425796 2.374357 2.619100 2.639056 1.574516 1.363927 1.494484 1.500069 1.703024 1.585672 1.378487 1.613762 1.485351 1.620262 1.643571 1.481442 1.589856 1.390297 1.600293 1.519600 1.322735 1.335734 1.476376 1.370295 1.387980 1.567386 1.427718 1.062486 1.023053 1.284013 1.213439 1.083491 1.194820 1.314259 1.291036 1.222102 1.245491 1.069972 1.016332 1.233571 1.148571 1.144955 1.138849 1.312423 1.210269 1.345955 1.221256 1.294391 1.291333 1.600105 1.874989 1.329749 1.237650 1.141334 1.711007 1.181558 1.251811 1.508461 1.322844 1.971532 2.023519 1.827046 2.154327 2.130731 2.078899 1.828851 1.547116 1.607985 1.905705 1.753914 1.794910 1.995631 1.087195 1.109497 1.264354 1.482440 1.314959 1.179618 1.264109 1.266909 1.349675 1.381136 1.325082 1.238268 1.312044 1.172979 1.276673 1.163870 1.248823 1.076159 1.491409 1.232548 1.148189 1.158908 1.500975 1.370250 1.448144 1.205203 1.067186 1.460310 1.272875 1.123841 1.847550 1.453504 1.216799 1.251733 1.318297 1.223543 1.578359 1.375426 1.320722 1.378744 1.420722 1.451053 1.484032 1.426842 1.250912 1.443063 1.409972 1.475274 1.515144 1.502555 1.463238 1.439922 1.462418 1.540747 1.637698 1.837209 1.596976 1.510318 1.767302 1.583199 1.531077 1.752770 1.728371 1.856570 1.556451 1.796444 1.790843 1.828710 1.852511 1.860235 1.806121 1.596193 2.058920 2.062596 1.887647 1.994332 2.143870 1.887430 1.834703 1.920294 2.022219 1.971573 2.014115 1.752495 1.996041 1.924382 1.852975 2.006990 2.053647 2.268339 2.188884 2.089126 2.119077 2.052434 1.938978 2.114104 1.949830 1.969397 2.019853 2.220936 2.055187 2.529527 2.043272 2.590236 1.835997 2.051169 1.980465 2.527603 2.107170 2.563469 2.447259 2.435262 2.475223 2.663547 2.744039 2.668523 3.046729 2.795602 2.874862 2.874921 2.953570 2.957632 2.900865 2.919668 2.958422 2.953713 3.040357 2.917001 2.796010 2.846901 2.927461 2.939791 2.866480 2.908671 2.770813 2.885146 2.791370 2.936376 2.863816 2.667240 2.589274 2.702100 2.672786 2.711066 2.678285 2.686872 2.688868 2.733861 2.784022 2.651270 2.663613 2.804736 2.722301 2.866453 2.685851 2.670013 2.762273 2.789010 2.840657 2.855183 2.940367 2.768480 2.767895 2.736620 2.730630 2.962743 2.933732 3.008059 2.839025 2.902915 2.907756 2.979851 5.114440 5.388949 5.379834 5.247483 57.406184 57.403935 57.411250 57.391741 57.395932 57.410451 57.408492 57.407318 57.403697 57.396494 57.392681 57.401332 57.387740 57.392253 57.381402 57.386283 57.396318 57.381456 57.384555 105.844662 105.844786 105.842379 105.841580 1.037365212307D+03 PT16799.800S 2017-12-10T10:46:54.000+01:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13231 0.85942 0.93651 0.90381 1.28413 0.98424 1.18033 0.46567 0.15166 0.38391 1.13228 0.85944 0.93829 0.88260 0.99114 1.31155 1.15235 0.16830 0.46151 0.34885 1.13227 0.85946 0.93511 0.91509 1.21766 1.27672 0.95944 0.40120 0.44737 0.15729 1.13228 0.85939 0.94326 0.88915 1.11551 1.19839 1.13943 0.29162 0.39524 0.29507 1.17433 0.81404 0.72265 0.56802 0.85674 0.88815 0.87556 -0.02465 0.08835 0.02817 1.17429 0.81411 0.72278 0.64472 0.87639 0.88233 0.90320 0.07692 0.12375 0.19059 1.17426 0.81422 0.72249 0.62741 0.91201 0.88782 0.86835 0.15488 0.11927 0.10199 1.17428 0.81418 0.72340 0.61673 0.87195 0.88428 0.90678 0.06799 0.14482 0.16174 1.17438 0.81398 0.74067 0.65686 0.91886 0.81988 0.85723 0.11100 0.11728 0.16996 1.17428 0.81427 0.72459 0.60115 0.86758 0.88671 0.90691 0.05183 0.15234 0.17839 1.17422 0.81434 0.72635 0.67711 0.91927 0.88489 0.91707 0.23509 0.15932 0.22433 1.17455 0.81397 0.77057 0.45613 0.90913 0.74779 0.83756 0.13866 0.02327 0.08242 1.17423 0.81433 0.72636 0.67383 0.88273 0.91518 0.92144 0.15228 0.21832 0.23343 1.17418 0.81427 0.72674 0.68547 0.93032 0.92094 0.89024 0.23142 0.19328 0.16917 1.17431 0.81406 0.73721 0.71166 0.71276 0.93766 0.97291 0.05574 0.17623 0.19645 1.17434 0.81382 0.75792 0.37233 0.85381 0.85053 0.90791 0.00946 -0.01876 -0.13684 1.17431 0.81382 0.75672 0.34136 0.89007 0.90314 0.78508 0.16932 0.16213 0.03407 1.17431 0.81403 0.74745 0.54138 0.87039 0.87590 0.89724 0.22465 0.17818 0.06339 1.17439 0.81386 0.77299 0.30297 0.79871 0.83284 0.93050 0.08912 0.12674 -0.05374 1.17437 0.81412 0.75339 0.51287 0.84789 0.85820 0.92015 0.10535 0.06932 0.15789 1.17433 0.81405 0.74994 0.54894 0.86767 0.88255 0.88921 0.14545 0.17946 0.11615 1.17433 0.81415 0.74598 0.71066 0.92912 0.91374 0.80695 0.18366 0.17258 0.12526 1.17433 0.81424 0.75244 0.68307 0.88160 0.98601 0.77937 0.15832 0.19367 0.08812 0.51064 0.30728 0.51761 0.30927 0.51430 0.27749 0.51645 0.28707 0.51082 0.26476 0.51443 0.29646 0.51527 0.29609 0.51346 0.23349 0.51801 0.27102 0.51477 0.28725 0.51496 0.28826 0.51539 0.27242 0.51537 0.26592 0.51647 0.25636 0.51784 0.28186 0.51510 0.27099 0.51518 0.27140 0.51558 0.26496 0.51115 0.25219 0.50983 0.26078 0.51114 0.25768 0.51471 0.25128 0.51297 0.25508 0.51678 0.21921 0.51919 0.25272 0.51414 0.23028 0.51808 0.25628 0.52095 0.27657 0.50640 0.18972 0.51223 0.23681 0.52112 0.26572 0.51732 0.25705 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.281984 -0.246316 -0.301591 -0.259352 0.008643 -0.409080 -0.382702 -0.366158 -0.380089 -0.358057 -0.731997 0.045951 -0.712129 -0.736009 -0.488995 0.415468 -0.030010 -0.386935 0.211622 -0.213552 -0.367756 -0.576430 -0.511178 0.182072 0.173120 0.208213 0.196487 0.224428 0.189108 0.188638 0.253049 0.210976 0.197985 0.196781 0.212197 0.218705 0.227172 0.200300 0.213903 0.213423 0.219460 0.236658 0.229389 0.231176 0.234007 0.231949 0.264011 0.228088 0.255580 0.225631 0.202485 0.303887 0.250959 0.213163 0.225636 0.00000 -9.95728 -9.95700 -9.93734 -9.93662 -9.92999 -9.92879 -9.91181 -9.90536 -9.90437 -9.90152 -9.89368 -9.88713 -9.88525 -9.88211 -9.88057 -9.87947 -9.87696 -9.86947 -0.95954 -0.95119 -0.93853 -0.89789 -0.77383 -0.73262 -0.70396 -0.69722 -0.67645 -0.67462 -0.65126 -0.63483 -0.62252 -0.61348 -0.60705 -0.57219 -0.54771 -0.54228 -0.53016 -0.51473 -0.50928 -0.48892 -0.46439 -0.45180 -0.44447 -0.43768 -0.42590 -0.41427 -0.40874 -0.40727 -0.40462 -0.39681 -0.39292 -0.38735 -0.37761 -0.37447 -0.37126 -0.36864 -0.36567 -0.35952 -0.34977 -0.34675 -0.33755 -0.33404 -0.33028 -0.32494 -0.32142 -0.31601 -0.31579 -0.30176 -0.29472 -0.29390 -0.28795 -0.28517 -0.28056 -0.27350 -0.26980 -0.26257 -0.25929 -0.24940 -0.24285 -0.22971 -0.21330 -0.20712 -0.20267 -0.19700 -0.04039 -0.03334 0.03226 0.05509 0.05902 0.06891 0.08054 0.08745 0.09452 0.09713 0.10405 0.10707 0.10891 0.11392 0.11689 0.12614 0.12886 0.13465 0.13622 0.13868 0.14160 0.14540 0.14840 0.15043 0.15278 0.15783 0.16127 0.16574 0.16750 0.16788 0.17241 0.17442 0.17749 0.17869 0.18200 0.18257 0.18720 0.19051 0.19182 0.19733 0.20009 0.20382 0.20752 0.21032 0.21439 0.21789 0.22189 0.22989 0.23226 0.23546 0.23908 0.24555 0.25490 0.25678 0.26126 0.26396 0.27117 0.27852 0.28352 0.28881 0.29217 0.30069 0.30726 0.31234 0.31388 0.32153 0.32311 0.33026 0.33599 0.33856 0.34385 0.34655 0.35031 0.35454 0.35857 0.36430 0.37825 0.37994 0.38163 0.39096 0.39429 0.40113 0.40781 0.41695 0.41924 0.42113 0.43008 0.43275 0.44456 0.45401 0.46110 0.46357 0.47648 0.48329 0.48598 0.49589 0.49944 0.50390 0.51203 0.51458 0.52192 0.53351 0.54564 0.56546 0.57368 0.58942 0.59560 0.61807 0.62371 0.63102 0.64790 0.67072 0.70180 0.71241 0.72179 0.73420 0.76200 0.78485 0.81006 0.82477 0.84407 0.85423 0.86091 0.87568 0.88402 0.89147 0.90514 0.91433 0.92241 0.93404 0.94428 0.94821 0.96931 0.97549 0.98752 0.98850 0.99742 1.00040 1.00977 1.02248 1.03103 1.03483 1.03904 1.04551 1.07080 1.08452 1.09010 1.09796 1.10194 1.11164 1.12029 1.12400 1.12764 1.14325 1.14669 1.15270 1.15917 1.16909 1.18481 1.19328 1.19912 1.20198 1.21786 1.22681 1.24562 1.25767 1.26508 1.27545 1.28380 1.29388 1.31565 1.33492 1.36685 1.39243 1.42369 1.45455 1.46912 1.52505 1.71174 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13237 0.85939 0.93877 0.92516 1.30247 0.99678 1.11711 0.46682 0.19640 0.35655 1.13242 0.85933 0.94795 0.89742 0.93721 1.30067 1.16634 0.13938 0.47923 0.39590 1.13233 0.85942 0.93858 0.92025 1.16955 1.25346 1.00187 0.38125 0.43432 0.22295 1.13233 0.85941 0.94012 0.91873 1.13090 1.17652 1.11743 0.34202 0.39978 0.29073 1.17435 0.81405 0.72330 0.58038 0.85838 0.86874 0.88313 -0.00601 -0.00298 0.10002 1.17431 0.81417 0.72271 0.64478 0.85929 0.87725 0.91645 0.05591 0.13678 0.19548 1.17429 0.81422 0.72309 0.62758 0.89092 0.88094 0.88363 0.12318 0.11442 0.16222 1.17431 0.81423 0.72461 0.61212 0.86011 0.87997 0.91145 0.05046 0.14683 0.18742 1.17443 0.81404 0.74127 0.66661 0.92882 0.87372 0.77374 0.16008 0.09996 0.08941 1.17431 0.81428 0.72427 0.60842 0.85466 0.88013 0.91362 0.04847 0.14362 0.19243 1.17424 0.81433 0.72227 0.70294 0.89998 0.89756 0.90811 0.17983 0.20403 0.21576 1.17463 0.81401 0.77003 0.47715 0.81777 0.74941 0.89290 0.10831 0.04959 0.11559 1.17426 0.81436 0.72488 0.68489 0.88377 0.89927 0.91573 0.16868 0.19909 0.23310 1.17420 0.81430 0.72587 0.69659 0.93289 0.91780 0.87681 0.23870 0.20092 0.15251 1.17435 0.81406 0.73515 0.72952 0.73960 0.90116 0.96599 0.06897 0.13652 0.21632 1.17438 0.81386 0.75616 0.41217 0.78660 0.89114 0.91357 0.18474 -0.12509 -0.20367 1.17441 0.81380 0.76233 0.37483 0.84162 0.91412 0.78192 0.20027 0.09550 0.00655 1.17437 0.81403 0.74995 0.56856 0.77849 0.91486 0.92276 0.22898 0.10312 0.11240 1.17442 0.81391 0.76534 0.34507 0.83195 0.84834 0.85827 0.20189 0.03113 -0.09684 1.17440 0.81416 0.75260 0.52768 0.77551 0.90102 0.93369 0.22571 -0.00324 0.12766 1.17438 0.81405 0.75035 0.56889 0.78717 0.93025 0.90151 0.23768 0.16341 0.04449 1.17437 0.81426 0.74446 0.71959 0.82606 0.92537 0.87593 0.13712 0.17699 0.16077 1.17438 0.81431 0.74658 0.69656 0.78572 0.97185 0.86848 0.11220 0.19876 0.16151 0.51289 0.31563 0.51197 0.27885 0.51400 0.31384 0.51635 0.28313 0.51321 0.27876 0.51330 0.30587 0.51506 0.29067 0.51525 0.29368 0.51677 0.24244 0.51422 0.29293 0.51409 0.29006 0.51089 0.28711 0.51076 0.27673 0.51315 0.24062 0.51831 0.27909 0.51095 0.27933 0.51092 0.27928 0.51141 0.27363 0.50810 0.25912 0.50738 0.26786 0.50991 0.24780 0.51258 0.25040 0.51388 0.26379 0.51438 0.23464 0.51570 0.25611 0.51130 0.23733 0.51464 0.26666 0.51015 0.23972 0.50903 0.22120 0.51284 0.26658 0.50909 0.23445 0.51425 0.25795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291821 -0.255843 -0.313991 -0.307965 0.006637 -0.397133 -0.394499 -0.361511 -0.322081 -0.354195 -0.719055 0.030609 -0.698035 -0.730600 -0.481649 0.396149 0.034638 -0.367524 0.226514 -0.229184 -0.372176 -0.554927 -0.530338 0.171478 0.209178 0.172160 0.200520 0.208025 0.180835 0.194261 0.191065 0.240783 0.192851 0.195852 0.202000 0.212509 0.246228 0.202602 0.209711 0.209796 0.214958 0.232780 0.224761 0.242289 0.237018 0.222324 0.250983 0.228189 0.251369 0.218702 0.250131 0.269776 0.220580 0.256460 0.227808 0.00000 9.42564816e-02 -1.79733687e-02 2.39689742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2396 -0.0457 0.6092 0.6562 -136.2330 -142.9799 -133.4564 3.7294 -2.8293 2.3942 1.3234 -5.4235 4.1000 3.7294 -2.8293 2.3942 -178.3807 2.3487 4.7190 -45.8625 -12.4588 9.6380 -61.5433 -17.8447 8.9534 5.6800 -9436.4114 -2515.8212 -1327.5924 61.7831 -121.0595 -96.3980 96.2668 -8.8601 44.8955 -1947.5861 -1745.4713 -641.7832 -28.3947 8.2889 11.4217 0 -1042.6957694 4.269E-9 1.941E-5 0.9839395,-4.0322141,3.0482746,2.7727071,-2.1035025,1.7800352 C01 [X(C19H32O4)] 0.0942565 -0.0179734 0.2396897 @ 0.000049389 -0.000000281 -0.000015237 -0.000006619 -0.000004405 -0.000054988 0.000007666 -0.000042542 -0.000001809 -0.000020211 -0.000034466 0.000036392 -0.000012611 0.000059744 -0.000050785 -0.000006071 0.000009163 0.000034718 -0.000026702 -0.000051402 0.000020136 0.000029295 -0.000049758 0.000011739 0.000035501 -0.000011966 0.000059161 -0.000018405 0.000013117 0.000000796 0.000024807 0.000009572 -0.000014183 -0.000007554 0.000006850 0.000067445 -0.000000722 -0.000011484 0.000000306 -0.000013563 -0.000004313 -0.000032891 0.000006013 0.000019686 0.000031496 0.000015402 -0.000020641 -0.000033746 -0.000013661 0.000031961 0.000010854 0.000005479 0.000020727 0.000008954 -0.000005974 0.000057787 -0.000056097 0.000007714 0.000012839 0.000004745 0.000002624 -0.000019795 0.000016953 -0.000010729 0.000023003 -0.000029493 -0.000008072 0.000018777 -0.000053813 -0.000002638 0.000008868 0.000024776 0.000000210 -0.000004502 -0.000019447 0.000000493 0.000001135 0.000004380 0.000008195 -0.000006403 0.000002262 -0.000003147 0.000000031 -0.000006961 -0.000006117 0.000010763 -0.000004849 -0.000009584 -0.000009806 -0.000008885 -0.000005087 0.000010901 -0.000014258 -0.000024514 0.000000917 -0.000032256 -0.000002638 -0.000006518 0.000000181 0.000003409 -0.000001485 0.000000070 -0.000006473 0.000000112 -0.000004993 0.000003421 0.000004941 0.000013587 -0.000008646 0.000001015 -0.000006519 0.000004886 -0.000002972 -0.000004936 0.000000025 -0.000005886 -0.000007151 -0.000007879 -0.000008261 0.000002142 0.000004027 -0.000001768 0.000000163 0.000013980 -0.000000086 0.000003341 0.000005045 -0.000001363 0.000013445 -0.000006888 -0.000010234 0.000004392 0.000009311 -0.000002918 0.000010069 0.000003796 0.000002493 0.000009006 0.000000095 0.000006138 0.000003857 -0.000005859 0.000003257 0.000000185 -0.000002202 0.000002388 -0.000007566 0.000000646 -0.000002766 0.000014357 -0.000005920 -0.000001265 -0.000000523 0.000004466 0.000002780 0.000006674 0.000001016 -0.000011491 0.000005859 0.000007487 -0.000009272 0.000018737 -0.000005912 -0.000000912 0.000020207 292.2008999999998 AuxInfo=1/0/N:13,11,14,23,22,10,7,8,20,6,18,21,9,15,12,5,16,19,17,4,3,1,2/CRV:9.3,11.3,12.3,17.3,18.3,19.3/rA:55OOOOCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8;s7;s1s2;s10;s12;s2;s15;s3s16;s16;s4s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000225202 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:13,11,14,23,22,10,7,8,20,6,18,21,9,15,12,5,16,19,17,4,3,1,2/CRV:9.3,11.3,12.3,17.3,18.3,19.3/rA:55OOOOCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8;s7;s1s2;s10;s12;s2;s15;s3s16;s16;s4s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12365.inp" -scrdir="/scratch/" chk=000225202-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 000225202 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000075 0.086576 0.023332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.2433224869 294 680 294 89 89 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 55 55 55 1.00e+00 60 F C19H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:13,11,14,23,22,10,7,8,20,6,18,21,9,15,12,5,16,19,17,4,3,1,2/CRV:9.3,11.3,12.3,17.3,18.3,19.3/rA:55OOOOCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s8;s7;s1s2;s10;s12;s2;s15;s3s16;s16;s4s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3756913 0.1326802 0.1195026 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= 20503 NPrTT= 102054 LenC2= 17679 LenP2D= 53770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.59D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 274 277 280 280 280 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1042.24290630424 -1042.37673307599 -0.133826771746 -1042.66379314045 -0.287060064462 -1042.67810597259 -0.014312832135 -1042.69454428178 -0.016438309195 -1042.69548796143 -0.000943679651 -1042.69554926845 -0.000061307015 -1042.69555671385 -0.000007445406 -1042.69562872933 -0.000072015473 -1042.69563128785 -0.000002558524 -1042.69563072818 0.000000559671 -1042.69563187618 -0.000001148002 -1042.69563189113 -0.000000014946 -1042.69563189156 -0.000000000429 -1042.69563189159 -0.000000000036 -1042.69563189166 -0.000000000070 -1042.69563189 16 1.037365914764e+03 -6.635975512864e+03 2.453670643722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523248 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= 750000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.11D+02 7.35D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 7.77D+01 1.91D+00. 165 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.35D-01 3.57D-02. 164 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.63D-05 4.51D-04. 72 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 4.06D-09 6.31D-06. 3 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 3.65D-13 4.58D-08. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.94D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 736 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.734 -19.248 216.619 2.257 -0.002 210.467 300.404 -39.375 384.798 -3.467 6.574 401.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9666.800S 2017-12-10T11:27:29.000+01:00 -18.77772 -18.77719 -18.75924 -18.75727 -9.99044 -9.95728 -9.95700 -9.93734 -9.93662 -9.92999 -9.92877 -9.91181 -9.90535 -9.90436 -9.90151 -9.89367 -9.88712 -9.88525 -9.88210 -9.88055 -9.87945 -9.87696 -9.86947 -0.95954 -0.95118 -0.93852 -0.89788 -0.77383 -0.73261 -0.70395 -0.69722 -0.67645 -0.67462 -0.65126 -0.63483 -0.62252 -0.61348 -0.60705 -0.57218 -0.54770 -0.54228 -0.53015 -0.51473 -0.50928 -0.48891 -0.46438 -0.45180 -0.44446 -0.43768 -0.42589 -0.41426 -0.40873 -0.40727 -0.40462 -0.39681 -0.39291 -0.38735 -0.37761 -0.37446 -0.37126 -0.36863 -0.36567 -0.35952 -0.34977 -0.34675 -0.33755 -0.33404 -0.33028 -0.32494 -0.32141 -0.31601 -0.31579 -0.30176 -0.29472 -0.29390 -0.28795 -0.28517 -0.28056 -0.27349 -0.26980 -0.26256 -0.25929 -0.24940 -0.24284 -0.22970 -0.21329 -0.20711 -0.20267 -0.19701 -0.04039 -0.03334 0.03226 0.05509 0.05905 0.06891 0.08055 0.08745 0.09453 0.09714 0.10405 0.10708 0.10891 0.11392 0.11690 0.12614 0.12887 0.13465 0.13622 0.13869 0.14160 0.14540 0.14839 0.15043 0.15278 0.15783 0.16126 0.16575 0.16750 0.16788 0.17242 0.17442 0.17749 0.17869 0.18200 0.18257 0.18720 0.19053 0.19182 0.19732 0.20010 0.20382 0.20752 0.21032 0.21440 0.21790 0.22188 0.22990 0.23227 0.23545 0.23907 0.24556 0.25490 0.25678 0.26125 0.26398 0.27117 0.27853 0.28354 0.28882 0.29219 0.30070 0.30727 0.31235 0.31387 0.32154 0.32314 0.33028 0.33600 0.33857 0.34387 0.34656 0.35034 0.35454 0.35860 0.36430 0.37825 0.37993 0.38163 0.39096 0.39429 0.40113 0.40781 0.41694 0.41924 0.42113 0.43011 0.43274 0.44456 0.45401 0.46111 0.46357 0.47648 0.48330 0.48598 0.49591 0.49945 0.50390 0.51204 0.51459 0.52191 0.53351 0.54566 0.56548 0.57368 0.58944 0.59559 0.61807 0.62372 0.63101 0.64793 0.67070 0.70184 0.71243 0.72184 0.73418 0.76201 0.78484 0.81007 0.82477 0.84407 0.85423 0.86092 0.87568 0.88402 0.89148 0.90514 0.91433 0.92243 0.93404 0.94429 0.94821 0.96933 0.97551 0.98751 0.98852 0.99744 1.00042 1.00978 1.02249 1.03104 1.03483 1.03904 1.04551 1.07083 1.08453 1.09010 1.09796 1.10194 1.11165 1.12029 1.12400 1.12764 1.14326 1.14668 1.15270 1.15918 1.16911 1.18481 1.19326 1.19912 1.20199 1.21787 1.22681 1.24563 1.25769 1.26508 1.27545 1.28380 1.29387 1.31565 1.33491 1.36686 1.39242 1.42370 1.45456 1.46910 1.52506 1.71173 1.74828 1.76321 1.83153 22.29738 22.45904 22.49328 22.52540 22.55008 22.55657 22.56111 22.59031 22.61252 22.62182 22.63220 22.63995 22.66480 22.67025 22.69056 22.69341 22.70435 22.70865 22.78952 41.52717 41.55647 41.56633 41.58284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291841 -0.255779 -0.313993 -0.307958 0.007102 -0.397093 -0.394286 -0.361506 -0.321957 -0.354080 -0.719423 0.030389 -0.698102 -0.730352 -0.481650 0.396080 0.034661 -0.367626 0.226654 -0.229252 -0.372125 -0.554937 -0.530431 0.171289 0.209106 0.172137 0.200461 0.207914 0.180811 0.194243 0.191039 0.240704 0.192812 0.195812 0.202065 0.212573 0.246269 0.202664 0.209721 0.209807 0.214973 0.232726 0.224699 0.242255 0.237021 0.222328 0.251015 0.228211 0.251364 0.218720 0.250127 0.269715 0.220604 0.256496 0.227824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.291841 -0.255779 -0.313993 -0.307958 0.178391 -0.015850 0.014089 0.013548 0.109786 0.034544 -0.058516 0.233053 -0.063601 -0.030671 -0.022300 0.396080 0.034661 -0.116611 0.226654 -0.001041 -0.120761 0.183625 0.174493 0.00000 -9.10564437e-02 -4.64134425e-02 -2.37247740e-01 2.26734033e+02 -1.92478001e+01 2.16619264e+02 2.25650576e+00 -1.50797718e-03 2.10466870e+02 -29.4352 -10.4856 -0.0008 -0.0007 -0.0005 1.8176 5.0868 18.2183 25.7356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.0727 17.4185 25.6739 31.9569 35.3327 41.2881 55.5467 73.8572 78.7298 93.8431 101.1448 123.2942 126.1718 132.6301 141.2659 165.9606 175.0239 184.3120 189.4491 193.8319 212.7085 224.9566 232.8201 238.9973 263.1369 269.5183 286.3108 300.4740 312.8487 330.7102 352.5815 374.4738 405.5824 415.9871 445.3977 475.5795 498.3086 514.3037 540.3292 557.4690 564.4483 596.7039 624.5351 679.4814 722.6383 746.1361 758.5532 762.3568 776.4753 781.2974 795.2135 809.6672 835.4076 876.2625 893.2191 899.4403 911.3652 918.0070 921.2835 938.1687 939.2077 963.2925 970.5416 999.9563 1008.3479 1018.5404 1032.7158 1047.1548 1069.5450 1071.3736 1076.0902 1080.0804 1082.5840 1114.5279 1116.0673 1126.5790 1127.7015 1142.4244 1147.0003 1155.6003 1165.2086 1171.9058 1173.6444 1210.5731 1229.6700 1230.9324 1238.6213 1245.9692 1258.9023 1261.4721 1273.0432 1286.8139 1301.8311 1312.8693 1316.4792 1337.4491 1342.7671 1345.6818 1346.7619 1356.4814 1365.1034 1377.8769 1386.7725 1388.7912 1393.0962 1417.3568 1429.5047 1445.0787 1452.3040 1458.0084 1459.6722 1460.2870 1461.9676 1464.9723 1465.2675 1469.0628 1473.9886 1476.9787 1477.7458 1481.8491 1483.6290 1485.6936 1486.6883 1492.4743 1496.3445 1587.9027 1594.3157 2932.8954 2951.7026 2955.1449 2965.9895 2968.4536 2971.2762 2971.4532 2975.4636 2976.8259 2980.9220 2984.0019 2994.6463 3003.9549 3012.8344 3018.0131 3032.8134 3035.9245 3040.0549 3065.9558 3068.0435 3069.1752 3070.2837 3080.0720 3081.1677 3087.9021 3104.3477 3110.5277 3116.3257 3120.1191 3130.2777 3147.9767 3167.3766 2.1041 3.3452 2.7740 3.5712 4.7211 3.8851 2.9690 2.9212 3.6404 3.2447 3.1515 2.2239 2.6750 2.3642 2.9663 1.2452 2.6902 1.1548 2.1315 2.2820 2.7238 1.5341 1.1990 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