Gaussian 09 GINC-KIMIK2019 CBGUSER 000246560 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,11,12,13,22,17,18,19,20,10,9,16,21,8,15,14,6,7,5,3,1,2,4/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,22.1/rA:48OO1O1ONCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s6;s7;s1s2s7;s3s5s8;s5;s16;s16;s17;s18;s4s19s20;s4;s22;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25392.inp" -scrdir="/scratch/" chk=000246560.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 000246560 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 14 39 14 15 21 22 15 16 38 7 8 11 12 9 13 14 10 15 24 10 25 26 27 28 29 30 31 32 33 34 35 36 37 17 18 19 40 20 41 21 42 21 43 23 44 45 46 47 48 1.3825 0.9938 1.2079 1.2166 1.3757 1.4632 1.4089 1.4355 1.0214 1.5809 1.5646 1.5293 1.5342 1.5502 1.5315 1.5254 1.5444 1.5264 1.1162 1.5354 1.1028 1.1089 1.1111 1.1023 1.0933 1.1033 1.0954 1.0963 1.0984 1.0975 1.0988 1.0959 1.0976 1.4054 1.4132 1.3987 1.0882 1.3858 1.0978 1.3985 1.0846 1.4128 1.0892 1.5162 1.1033 1.1033 1.0953 1.0994 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 15 15 16 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 10 10 25 8 8 8 9 9 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 1 1 2 3 3 5 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 4 4 4 23 23 44 22 22 22 46 46 47 1 4 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 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 39 22 16 38 38 8 11 12 11 12 12 9 13 14 13 14 14 10 15 24 15 24 24 10 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 7 7 5 8 8 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 19 20 20 23 44 45 44 45 45 46 47 48 47 48 48 112.2687 118.0777 126.1652 118.5751 115.1961 102.0048 112.4624 110.1306 112.1468 110.7692 109.1821 104.422 113.7076 111.1906 110.478 109.9112 107.1386 105.8548 113.4238 108.9029 110.7688 108.4818 109.2559 106.8868 111.5791 110.717 111.6553 110.7915 105.2827 107.1846 110.5692 110.8133 110.7317 111.7181 105.8755 113.1033 110.0269 111.8416 107.0144 108.1492 106.3718 112.0396 112.0033 111.9786 107.9232 106.2121 106.3185 111.7868 111.2413 111.4908 107.9977 107.0092 107.0754 118.6128 111.2766 130.1038 122.2392 124.0101 113.7352 117.5503 122.2921 120.1567 120.3478 120.7845 118.8676 119.8607 120.1095 120.0298 118.8222 119.4344 121.7434 119.4022 121.3518 119.246 125.792 112.7976 121.4104 103.0552 108.4584 108.461 112.8135 112.8098 110.7947 111.4886 111.1959 111.2061 108.181 108.1846 106.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 22 22 21 21 21 16 16 38 38 15 15 38 38 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 9 9 13 13 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 7 7 7 25 25 25 26 26 26 5 5 18 18 5 5 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 43 4 4 4 44 44 44 45 45 45 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 14 14 21 21 22 22 22 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 2 7 19 20 23 44 45 3 8 3 8 17 18 17 18 9 13 14 9 13 14 9 13 14 10 15 24 10 15 24 10 15 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 9 27 28 9 27 28 9 27 28 3 5 3 5 3 5 8 27 28 8 27 28 8 27 28 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 4 20 4 20 4 19 4 19 46 47 48 46 47 48 46 47 48 -0.1138 179.0312 -0.0563 179.9572 -179.9959 -60.1937 60.2049 -1.279 -179.9013 -178.2312 3.1465 -177.1635 3.1763 -0.1213 -179.7815 36.2227 -84.2716 154.7023 156.5519 36.0577 -84.9685 -81.4271 158.0786 37.0525 -33.8624 -155.5149 82.5979 -154.4119 83.9355 -37.9516 83.3284 -38.3242 -160.2113 -67.9626 51.6477 169.6371 46.3223 165.9326 -76.078 169.4803 -70.9094 47.08 -66.1398 55.3048 174.6381 -178.2221 -56.7775 62.5558 57.8038 179.2484 -61.4183 -25.4779 -147.807 95.2807 97.1508 -25.1783 -142.0906 -144.8259 92.845 -24.0673 -66.1409 54.6808 174.1274 176.8356 -62.3428 57.1039 57.1268 177.9484 -62.6049 64.4729 -116.5084 179.5941 -1.3873 -60.3344 118.6842 18.9219 -101.863 141.0579 142.2667 21.4818 -95.5973 -97.8228 141.3922 24.3131 103.5603 -77.8454 -15.3034 163.2909 -134.7496 43.8447 4.2781 124.96 -117.291 126.5595 -112.7586 4.9903 -116.433 4.2489 121.9979 -179.6385 0.2955 0.0293 179.9633 179.6536 -0.3974 0.0021 179.951 -0.0387 179.9584 -179.9741 0.023 -0.0227 179.986 -179.9717 0.037 -179.9676 0.0179 0.0354 -179.9791 -179.9999 0.0129 -0.0084 -179.9956 -179.8645 -59.0456 59.305 63.3828 -175.7982 -57.4477 -63.1106 57.7084 176.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14267 LenP2D= 44605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.05D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00316 0.00330 0.00357 0.00416 0.00455 0.00551 0.00857 0.00963 0.01226 0.01390 0.01593 0.01745 0.01920 0.01975 0.02010 0.02014 0.02052 0.02059 0.02092 0.02097 0.02107 0.02157 0.02166 0.02294 0.03683 0.03982 0.04040 0.04214 0.04673 0.04741 0.04873 0.04975 0.05222 0.05296 0.05394 0.05440 0.05451 0.05477 0.05579 0.05644 0.05682 0.05708 0.05766 0.05845 0.06118 0.06354 0.06816 0.07328 0.07373 0.08118 0.09911 0.10224 0.11024 0.13014 0.13487 0.14198 0.15131 0.15387 0.15941 0.15982 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16003 0.16009 0.16041 0.16137 0.16181 0.16346 0.16601 0.19159 0.21995 0.22360 0.22796 0.22925 0.23194 0.24220 0.24293 0.24932 0.24969 0.25137 0.25281 0.25740 0.26591 0.27062 0.27649 0.28225 0.28909 0.29439 0.29531 0.29746 0.30768 0.31282 0.32010 0.32510 0.32731 0.33303 0.33321 0.33364 0.33385 0.33439 0.33723 0.33755 0.33780 0.33902 0.33939 0.34004 0.34121 0.34141 0.34236 0.34274 0.34386 0.34688 0.34898 0.35089 0.35481 0.36905 0.37291 0.40472 0.41297 0.42867 0.44101 0.44219 0.44809 0.45320 0.47889 0.48581 0.49253 0.49762 0.52467 0.84974 1.00347 RFO step: Lambda=-6.75258123D-08. 1 2 3 0.00137806 0.00000155 0.00000000 0.00000105 0.00000009 0.00000009 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 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 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 2.66499 1.88256 2.36371 2.39824 2.65385 2.78789 2.63629 2.69702 1.93302 3.03170 2.99080 2.92155 2.93394 2.95022 2.93918 2.88979 2.93115 2.90518 2.09720 2.94471 2.08718 2.08320 2.08527 2.08656 2.09047 2.08564 2.08999 2.08909 2.08389 2.08564 2.08077 2.08702 2.08859 2.67809 2.69006 2.66574 2.07507 2.65552 2.06187 2.67845 2.06663 2.67753 2.06801 2.88449 2.09772 2.09767 2.08864 2.08489 2.08482 1.89065 2.05434 2.25380 2.01801 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2.92153 2.93416 2.95044 2.93950 2.88962 2.93098 2.90531 2.09726 2.94472 2.08715 2.08321 2.08530 2.08655 2.09048 2.08560 2.08996 2.08910 2.08388 2.08560 2.08076 2.08701 2.08858 2.67810 2.69008 2.66576 2.07507 2.65554 2.06188 2.67845 2.06662 2.67754 2.06800 2.88449 2.09771 2.09767 2.08866 2.08488 2.08481 1.89060 2.05438 2.25367 2.01806 2.01139 1.74908 1.99292 1.92400 1.95552 1.93804 1.90104 1.80685 1.96656 1.93327 1.92890 1.93037 1.89714 1.84136 1.98740 1.86659 1.96303 1.91114 1.89109 1.86124 1.92393 1.91897 1.95708 1.94038 1.86296 1.85703 1.89737 1.93544 1.94468 1.95942 1.86995 1.95890 1.93206 1.92186 1.87947 1.88691 1.88221 1.92838 1.96411 1.92869 1.88868 1.87801 1.87292 1.95459 1.92975 1.91868 1.90281 1.88242 1.87319 2.09917 1.95990 2.22408 2.15231 2.14292 1.98789 2.05440 2.15044 2.07834 2.11523 2.09178 2.07617 2.08959 2.08251 2.11109 2.08472 2.07924 2.11923 2.11235 2.10342 2.06742 2.17785 2.01919 2.08615 1.86459 1.91046 1.91078 1.94159 1.94160 1.89452 1.92237 1.93095 1.93063 1.89420 1.89438 1.89033 0.00096 -3.13236 -0.00408 3.13684 -3.13369 -1.02955 1.04515 -0.01682 3.11269 3.13800 -0.01567 -3.12386 0.02024 0.00454 -3.13454 0.70742 -1.37684 2.77691 2.80064 0.71638 -1.41306 -1.33604 2.86289 0.73346 -0.67902 -2.84002 1.35480 -2.79912 1.32307 -0.76530 1.35396 -0.80704 -2.89540 -1.11971 0.98085 3.06053 0.85345 2.95401 -1.24950 3.00455 -1.17807 0.90160 -1.18978 0.92353 3.01692 -3.11210 -0.99880 1.09460 1.00957 3.12287 -1.06692 -0.48640 -2.61492 1.61908 1.62352 -0.50499 -2.55418 -2.55791 1.59677 -0.45242 -1.10240 1.02342 3.08850 -3.11436 -0.98854 1.07654 1.04731 -3.11006 -1.04497 1.27292 -1.85968 -3.01727 0.13332 -0.89665 2.25393 0.39701 -1.69929 2.53247 2.57332 0.47702 -1.57441 -1.60627 2.58061 0.52919 1.57695 -1.55264 -0.51669 2.63691 -2.63179 0.52181 0.06140 2.12681 -2.05883 2.16882 -2.04895 0.04860 -2.03031 0.03510 2.13265 -3.13812 0.00424 0.00107 -3.13975 3.13785 -0.00108 -0.00120 -3.14013 0.00003 -3.14094 3.14086 -0.00011 0.00025 -3.14000 3.13913 -0.00111 3.13990 -0.00099 -0.00233 3.13996 -3.14009 0.00086 0.00018 3.14113 -3.14102 -1.04681 1.04794 1.05803 -3.13094 -1.03619 -1.05649 1.03772 3.13246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.006733 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589698e-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 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 14 39 14 15 21 22 15 16 38 7 8 11 12 9 13 14 10 15 24 10 25 26 27 28 29 30 31 32 33 34 35 36 37 17 18 19 40 20 41 21 42 21 43 23 44 45 46 47 48 1.4103 0.9962 1.2508 1.2691 1.4044 1.4753 1.3951 1.4272 1.0229 1.6043 1.5827 1.546 1.5526 1.5612 1.5553 1.5292 1.5511 1.5374 1.1098 1.5583 1.1045 1.1024 1.1035 1.1042 1.1062 1.1037 1.106 1.1055 1.1027 1.1037 1.1011 1.1044 1.1052 1.4172 1.4235 1.4106 1.0981 1.4052 1.0911 1.4174 1.0936 1.4169 1.0943 1.5264 1.1101 1.11 1.1053 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 21 15 15 16 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 10 10 25 8 8 8 9 9 27 6 6 6 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 1 1 2 3 3 5 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 4 4 19 4 4 4 23 23 44 22 22 22 46 46 47 1 4 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 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 39 22 16 38 38 8 11 12 11 12 12 9 13 14 13 14 14 10 15 24 15 24 24 10 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 7 7 5 8 8 17 18 18 19 40 40 20 41 41 21 42 42 21 43 43 19 20 20 23 44 45 44 45 45 46 47 48 47 48 48 108.326 117.7048 129.1331 115.6237 115.2392 100.2092 114.1713 110.2455 112.0459 111.043 108.9283 103.5141 112.6714 110.7467 110.5369 110.5992 108.7171 105.5161 113.8639 106.9461 112.4773 109.4958 108.3453 106.6362 110.2473 109.9449 112.134 111.1719 106.7377 106.4036 108.7192 110.8786 111.4246 112.2583 107.148 112.236 110.697 110.1163 107.6865 108.1177 107.8361 110.498 112.5367 110.5036 108.2119 107.5991 107.3058 111.9901 110.5741 109.9327 109.0142 107.8561 107.3243 120.2745 112.2934 127.4302 123.3175 122.7878 113.8908 117.7035 123.2158 119.0806 121.1932 119.8531 118.9537 119.7244 119.3193 120.9561 119.4458 119.132 121.4222 121.0289 120.5197 118.4513 124.7809 115.692 119.527 106.832 109.461 109.481 111.2467 111.2454 108.546 110.1425 110.6348 110.6181 108.5311 108.5409 108.3061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 22 22 21 21 21 16 16 38 38 15 15 38 38 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 9 9 13 13 6 6 6 15 15 15 24 24 24 6 6 10 10 24 24 7 7 7 25 25 25 26 26 26 5 5 18 18 5 5 17 17 16 16 40 40 16 16 41 41 17 17 42 42 18 18 43 43 4 4 4 44 44 44 45 45 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 14 14 21 21 22 22 22 15 15 15 15 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 2 7 19 20 23 44 45 3 8 3 8 17 18 17 18 9 13 14 9 13 14 9 13 14 10 15 24 10 15 24 10 15 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 9 27 28 9 27 28 9 27 28 3 5 3 5 3 5 8 27 28 8 27 28 8 27 28 19 40 19 40 20 41 20 41 21 42 21 42 21 43 21 43 4 20 4 20 4 19 4 19 46 47 48 46 47 48 46 47 0.0607 -179.4729 -0.2327 179.7264 -179.5453 -58.9849 59.8847 -0.9842 178.3208 179.784 -0.911 -178.9684 1.1808 0.2659 -179.5849 40.5701 -78.8632 159.1236 160.4952 41.0619 -80.9513 -76.5137 164.053 42.0397 -38.8512 -162.6782 77.6794 -160.3045 75.8685 -43.7739 77.6374 -46.1896 -165.8319 -64.1616 56.1909 175.3396 48.877 169.2295 -71.6217 172.1351 -67.5125 51.6363 -68.166 52.9235 172.8592 -178.3057 -57.2162 62.7195 57.8393 178.9288 -61.1355 -27.9864 -149.948 92.6392 92.9016 -29.06 -146.4728 -146.6419 91.3965 -26.0163 -63.1725 58.6225 176.9464 -178.4453 -56.6503 61.6736 59.9799 -178.2251 -59.9012 73.0064 -106.4863 -172.8307 7.6766 -51.294 129.2133 22.6239 -97.495 144.9606 147.3221 27.2032 -90.3412 -92.1592 147.7219 30.1774 90.3751 -88.9342 -29.5986 151.0922 -150.7775 29.9133 3.667 122.0195 -117.7934 124.4284 -117.2191 2.968 -116.1689 2.1837 122.3708 -179.7975 0.2444 0.0596 -179.8984 179.7832 -0.0641 -0.0656 -179.913 0.0008 -179.9669 179.9592 -0.0085 0.0121 -179.908 179.8569 -0.0632 179.9028 -0.0548 -0.1303 179.912 -179.9126 0.0488 0.009 179.9704 -179.9663 -59.9761 60.042 60.6215 -179.3883 -59.3702 -60.5306 59.4596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:23,11,12,13,22,17,18,19,20,10,9,16,21,8,15,14,6,7,5,3,1,2,4/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,22.1/rA:48OO1O1ONCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s6;s7;s1s2s7;s3s5s8;s5;s16;s16;s17;s18;s4s19s20;s4;s22;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229262 0.000000 6.248818 6.006581 0.000000 11.133703 11.699125 6.396584 0.000000 6.064091 6.629359 2.300774 5.587823 0.000000 2.991282 3.536500 3.429196 8.581960 3.212229 0.000000 2.401783 2.481844 4.492801 10.102217 4.642861 1.580858 0.000000 4.457590 4.607061 2.426403 7.953554 2.458881 1.564555 2.444550 0.000000 3.750637 2.881406 4.078528 10.237595 4.895216 2.474461 1.550201 2.478695 0.000000 4.797138 4.238337 2.807221 8.991364 3.780422 2.480565 2.478621 1.544382 1.535447 0.000000 3.097397 4.466295 4.398603 8.464146 3.312780 1.529310 2.585601 2.567220 3.828003 3.818171 0.000000 3.226316 3.432888 3.303886 8.295963 3.561639 1.534185 2.553868 2.550272 3.147865 3.189538 2.496864 0.000000 2.842088 3.447056 5.555168 10.850226 5.286496 2.606053 1.531506 3.200095 2.531760 3.339610 2.914289 3.900336 0.000000 1.382488 1.207878 5.498258 10.982113 5.760371 2.563056 1.525391 3.786874 2.518050 3.740225 3.323743 2.811510 2.459508 0.000000 5.548098 5.677366 1.216567 6.523429 1.408856 2.583910 3.813878 1.526435 3.734763 2.527246 3.331642 2.870606 4.693543 4.956141 0.000000 7.292213 7.861389 2.907949 4.152365 1.435489 4.539620 6.021035 3.843599 6.224265 5.040552 4.538219 4.594001 6.711848 7.045589 2.536218 0.000000 7.920070 8.797336 4.294784 3.709593 2.429371 5.380031 6.891501 4.862782 7.304640 6.203433 4.989685 5.524574 7.398703 7.883641 3.766346 1.405358 0.000000 8.104655 8.361096 2.790323 3.608993 2.495078 5.327640 6.743478 4.529282 6.692780 5.422880 5.621431 5.105512 7.619298 7.704149 3.023106 1.413227 2.442895 0.000000 9.200441 10.050695 5.270856 2.469574 3.722267 6.705996 8.237443 6.180517 8.600641 7.451491 6.330111 6.696990 8.791396 9.180198 4.961620 2.432628 1.398695 2.822045 0.000000 9.347403 9.656395 4.118480 2.322667 3.751090 6.649935 8.099643 5.906343 8.071471 6.798830 6.827881 6.340925 8.964856 9.012452 4.406919 2.422322 2.809220 1.385751 2.451838 0.000000 9.833741 10.424129 5.184534 1.375679 4.217547 7.238097 8.755402 6.603967 8.922560 7.692265 7.121679 7.034809 9.477843 9.671779 5.202334 2.783002 2.407968 2.416348 1.398534 1.412830 0.000000 11.913027 12.687217 7.619119 1.463244 6.492178 9.477364 11.023766 8.933622 11.297556 10.089208 9.151089 9.267912 11.656847 11.895799 7.588801 5.091669 4.283117 4.846182 2.886560 3.680737 2.434840 0.000000 13.261901 13.935995 8.727677 2.332878 7.837664 10.817824 12.359588 10.243788 12.554017 11.315736 10.572449 10.511040 13.059875 13.203662 8.838540 6.410516 5.735454 5.941532 4.353131 4.632252 3.641260 1.516219 0.000000 4.851097 5.267211 3.202239 8.135969 2.621637 2.196642 2.858373 1.116195 3.037517 2.173459 2.650661 3.482163 3.055269 4.327395 2.167874 4.019904 4.830522 4.904697 6.189657 6.234046 6.772512 9.005918 10.371047 0.000000 4.272163 3.303737 4.959233 11.130169 5.737164 3.401948 2.208325 3.283693 1.102771 2.196222 4.587784 4.223044 2.579731 3.062931 4.610571 7.092187 8.143627 7.582778 9.458890 8.964874 9.809218 12.179640 13.446629 3.563182 0.000000 3.901091 2.450208 4.284887 10.539354 5.453446 3.028237 2.202079 3.209921 1.108948 2.190022 4.473067 3.172047 3.409468 2.545113 4.198897 6.680340 7.838018 6.977961 9.070912 8.322424 9.270380 11.665930 12.857888 3.974521 1.757995 0.000000 5.404646 4.564986 2.314356 8.699998 3.943848 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3.667172 4.617827 3.084255 5.342553 6.381375 5.873142 7.657984 7.229154 8.030269 10.360502 11.698446 2.377375 2.393236 2.977378 1.776320 0.000000 3.669680 5.072072 4.754777 8.572443 3.457455 2.215469 2.959206 2.787747 4.168061 4.079687 1.106230 3.503860 2.750218 3.870213 3.595021 4.633702 4.952484 5.821339 6.301264 6.994432 7.212914 9.145210 10.633894 2.405824 4.748950 4.956331 4.869493 4.586035 0.000000 2.494062 4.155539 5.191969 9.285761 4.449780 2.194165 2.872307 3.548968 4.318740 4.634888 1.103673 2.831096 3.193825 3.048680 4.307691 5.522889 5.979393 6.481665 7.226833 7.637851 7.977372 9.934169 11.357065 3.671252 5.051360 4.774304 5.234828 5.431756 1.784289 0.000000 4.113799 5.254747 3.999780 7.504747 2.896164 2.188488 3.595023 2.936395 4.658192 4.365041 1.105975 2.692054 4.076470 4.247379 3.078802 3.797992 4.263941 4.770324 5.485659 5.876683 6.193092 8.189589 9.607205 3.109849 5.528693 5.162638 4.794048 5.115064 1.791045 1.785783 0.000000 2.938007 3.010686 4.284187 9.436367 4.792374 2.198789 2.898757 3.549913 3.700227 4.085429 2.749222 1.105499 4.213000 2.612552 4.032827 5.782820 6.712933 6.219425 7.858708 7.431513 8.179892 10.393346 11.677228 4.348632 4.705838 3.540994 4.167695 5.162343 3.807519 2.608397 2.978496 0.000000 3.996527 3.152522 3.118990 9.178750 4.387295 2.222372 2.803096 2.838921 2.771651 2.851918 3.505538 1.102744 4.320958 3.036259 3.224462 5.422440 6.607628 5.640768 7.760137 6.944621 7.908711 10.290199 11.536747 3.884407 3.855208 2.421356 2.593127 3.949095 4.390384 3.835786 3.735859 1.788904 0.000000 4.425061 4.437581 2.756780 7.754039 3.375281 2.197490 3.555800 2.852718 4.003402 3.672013 2.775704 1.103671 4.804971 3.952907 2.658524 4.182996 5.245117 4.467359 6.317976 5.677094 6.504922 8.790804 10.045673 3.762505 5.095279 4.008641 3.536020 4.687150 3.761643 3.225197 2.485081 1.782702 1.777139 0.000000 2.525469 3.965504 6.085619 10.833384 5.398913 2.925257 2.216767 3.706004 3.534241 4.233495 2.733603 4.231273 1.101094 2.775614 5.077207 6.736421 7.195173 7.825589 8.578352 9.104241 9.450330 11.453046 12.944244 3.360276 3.674377 4.326056 5.204887 4.635038 2.357342 2.658611 3.816098 4.285355 4.807252 4.996150 0.000000 3.876569 4.500861 5.259199 10.261961 4.675501 2.868723 2.201388 2.806057 2.783915 3.071514 3.217216 4.352729 1.104405 3.476435 4.252489 6.072375 6.642276 7.121351 8.051026 8.440761 8.861388 10.950856 12.433624 2.213144 2.736617 3.837909 4.162605 3.130688 2.700952 3.704117 4.160705 4.822045 4.693738 5.039018 1.795691 0.000000 3.141656 3.569997 6.384521 11.830734 6.190674 3.584406 2.193795 4.025730 2.815121 3.868614 4.072520 4.767537 1.105233 2.745569 5.557796 7.608777 8.258035 8.562865 9.667461 9.919862 10.427260 12.565306 14.038592 3.787351 2.447800 3.585346 4.851806 4.071551 3.828427 4.127998 5.155024 4.935313 4.958274 5.700989 1.783328 1.779945 0.000000 6.017095 6.736292 3.217969 6.159231 1.022909 3.250287 4.503502 2.507145 4.950612 3.940829 2.967798 4.123173 4.679623 5.754443 2.055919 2.080445 2.543647 3.385933 3.952127 4.526781 4.764186 6.847786 8.321941 2.181039 5.634418 5.704949 4.378398 4.199793 2.750676 4.034831 2.602481 4.928982 4.765948 3.788033 4.783462 4.122679 5.725096 0.000000 0.996208 2.357921 7.130348 12.275337 7.206068 3.977375 3.298303 5.445390 4.501406 5.689491 4.069685 4.071462 3.754122 1.965887 6.566901 8.408268 9.089422 9.155971 10.356823 10.406627 10.965965 13.049399 14.430905 5.775958 4.919131 4.464358 6.206845 6.524460 4.607763 3.255435 4.888599 3.313753 4.475131 4.984695 3.445930 4.824474 3.892185 6.936850 0.000000 7.896221 8.882301 4.898112 4.659240 2.645661 5.392385 6.712035 4.803869 7.254796 6.207197 4.708473 6.069073 6.743709 7.859488 4.037570 2.182536 1.098081 3.446291 2.166903 3.907205 3.432624 4.962605 6.486773 4.419570 7.920412 7.989006 6.541523 6.371813 4.397226 5.592573 4.015282 6.742519 6.801291 5.479197 6.631975 6.155891 7.796658 2.305440 8.773525 0.000000 8.166220 8.040556 2.205878 4.565864 2.750345 5.165815 6.536537 4.328888 6.355993 5.040705 5.580277 4.907846 7.412528 7.532910 2.799826 2.176700 3.435119 1.091096 3.930991 2.177737 3.448870 5.882684 6.965871 4.865967 7.242367 6.584177 4.569611 5.422420 5.986419 6.502044 4.914764 5.833515 5.012807 4.065566 7.787132 7.031671 8.349502 3.753969 8.887290 4.345402 0.000000 10.145700 11.070766 6.424163 2.797303 4.599174 7.610796 9.038094 7.007404 9.495846 8.329811 6.952669 7.998108 9.190394 10.119141 5.926147 3.444548 2.165173 3.933337 1.093614 3.450446 2.195713 2.603197 4.119300 6.767995 10.219932 10.129700 8.459040 8.485566 6.779606 7.756922 6.083344 8.643791 8.675150 7.193460 9.069572 8.613941 10.251777 4.621079 10.963257 2.474635 5.024331 0.000000 10.389015 10.441819 4.728054 2.565084 4.676891 7.481119 8.941342 6.719281 8.862255 7.532571 7.595737 7.184736 9.724539 9.900981 5.186454 3.443783 3.903324 2.175821 3.431128 1.094343 2.163926 4.037109 4.776626 7.095207 9.739097 9.097280 7.076482 7.829113 7.928608 8.462073 6.732227 7.982490 7.386501 6.208538 9.976772 9.291689 10.712766 5.506941 11.086490 5.001335 2.522235 4.346437 0.000000 12.369207 13.117314 7.917399 2.121309 6.481755 9.684656 11.120969 8.926804 11.398545 10.095375 9.182716 9.945794 11.345047 12.239548 7.682237 5.159863 4.185145 5.104034 2.838433 4.067125 2.745996 1.110064 2.188658 8.751153 12.114962 11.977113 10.073179 10.161760 9.051635 10.019735 8.296476 10.651586 10.496337 9.065302 11.313062 10.708886 12.385509 6.687630 13.179963 4.704317 6.106543 2.352439 4.501516 0.000000 11.882764 12.750593 7.924917 2.121543 6.495976 9.415017 10.940399 8.931865 11.390691 10.220987 8.767008 9.508690 11.261948 11.886673 7.691978 5.171925 4.196925 5.113953 2.848125 4.074300 2.752696 1.110038 2.188621 8.863535 12.208433 11.893367 10.184414 10.473476 8.770452 9.466293 7.771368 10.066496 10.153228 8.557698 11.114184 10.777275 12.346966 6.704033 12.611355 4.716011 6.116880 2.359688 4.506577 1.802297 0.000000 14.367718 15.133295 9.947366 3.383755 8.712850 11.791878 13.302458 11.169253 13.624742 12.350747 11.235167 11.856876 13.624349 14.303989 9.853423 7.330260 6.439670 7.033652 5.031495 5.770085 4.599807 2.171046 1.105262 11.093380 14.412901 14.114263 12.234403 12.504684 11.211720 11.972540 10.255583 12.466651 12.412290 10.882604 13.534053 13.066366 14.691630 8.982989 15.105983 6.990470 7.945006 4.530417 5.841547 2.535075 2.534457 0.000000 13.749175 14.348297 9.123827 2.662310 8.217811 11.161503 12.720529 10.615419 12.993321 11.742486 10.721882 11.007325 13.236410 13.624187 9.209649 6.802626 6.184627 6.237712 4.824577 4.889466 4.001634 2.175798 1.103277 10.715377 13.861219 13.358777 11.497578 12.009068 10.870667 11.431004 9.693582 11.588586 11.495891 9.970859 13.193009 12.772409 14.311680 8.651469 14.426941 6.933430 7.021144 4.667409 4.731305 3.105407 2.534049 1.792743 0.000000 14.168624 14.672982 9.117860 2.662589 8.206844 11.388345 12.875165 10.611429 13.000458 11.634491 11.061850 11.384540 13.306688 13.931004 9.201904 6.793747 6.176656 6.230142 4.818819 4.884138 3.997364 2.175558 1.103239 10.623423 13.779862 13.433216 11.400384 11.740601 11.096978 11.889925 10.116298 12.096788 11.798177 10.406879 13.359662 12.715208 14.344741 8.638889 14.922924 6.925320 7.012843 4.663393 4.727407 2.533244 3.105194 1.792823 1.788567 0.000000 0.8070035 0.0839111 0.0816625 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= 261 261 261 261 261 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14164 LenP2D= 44144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.28D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 261 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1054.66553796240 -1054.66933930545 -0.003801343052 -1055.02304506778 -0.353705762337 -1054.94811872538 0.074926342406 -1055.18731331323 -0.239194587857 -1055.21457404975 -0.027260736511 -1055.21543969549 -0.000865645741 -1055.21586481973 -0.000425124244 -1055.21589179506 -0.000026975332 -1055.21589510356 -0.000003308494 -1055.21595494867 -0.000059845116 -1055.21595536393 -0.000000415258 -1055.21595550095 -0.000000137020 -1055.21595571528 -0.000000214329 -1055.21595574300 -0.000000027722 -1055.21595574413 -0.000000001130 -1055.21595574437 -0.000000000238 -1055.21595574438 -0.000000000014 -1055.21595574 18 1.051072520450e+03 -6.355649504262e+03 2.302638596745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56049489e-01 2.05484681e+00 -8.01408686e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006260248 0.030242308 -0.002181042 -0.034907754 -0.049537722 0.032836094 0.010511811 -0.062986527 0.030152227 0.011798556 -0.001935147 0.002802213 0.004118502 -0.005027342 0.003798346 0.000560342 0.005093910 -0.001653706 -0.006833650 -0.009185614 0.005073983 -0.004676491 -0.004038039 -0.007056908 -0.008183617 -0.006641594 0.005998904 0.004415170 -0.012057810 -0.002053179 -0.003251271 0.010175703 0.005327042 0.002137931 -0.006262160 0.007159628 -0.001063688 0.009792146 -0.006670327 0.024780518 0.028778640 -0.025834028 -0.002450286 0.064856810 -0.033794810 -0.017949552 0.003275604 -0.004194346 -0.002177756 0.000599031 -0.000635389 -0.010203485 -0.014831142 0.003654857 0.001928894 0.004977330 -0.001611624 0.002227221 0.004933053 -0.001515732 -0.001446428 -0.013891149 0.005028547 0.000525778 -0.009522051 0.003675791 0.008094401 0.001291607 0.000950108 0.001457190 0.000515521 0.005293944 -0.001544457 0.002193698 -0.000737807 0.001064619 0.003215976 -0.001377915 0.000794698 0.005118916 -0.002347846 0.000698074 -0.000000948 -0.001725237 -0.000266867 0.000565182 -0.008271296 0.000245372 0.000378965 0.000774288 0.007103955 -0.000436400 0.002380535 -0.003667530 0.004016466 0.001786428 -0.001671007 -0.003991646 0.000784222 0.005094879 0.001080913 -0.001581086 0.000717448 0.002239843 0.000071549 0.003514577 -0.002187198 -0.004842567 -0.004442970 -0.002999711 0.000354989 -0.003017392 -0.001295317 -0.001077263 -0.000824083 -0.004587575 -0.000078733 -0.003778358 0.004544170 -0.002375046 0.002361453 0.005771150 -0.001690453 0.003816024 0.004665143 -0.001078270 0.002080074 -0.001590002 0.000944023 0.002286648 0.004416112 -0.002787388 0.001827718 0.005402088 -0.000176327 0.004817434 0.004707573 -0.000923227 -0.002062527 0.001397578 0.003164090 -0.000820361 -0.001240345 -0.003740257 0.064856810 0.012122305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1055.23328352460 -1055.23330429288 -0.000020768285 -1055.23330417433 0.000000118551 -1055.23330436820 -0.000000193868 -1055.23330439343 -0.000000025229 -1055.23330440052 -0.000000007089 -1055.23330440081 -0.000000000292 -1055.23330440084 -0.000000000035 -1055.23330440088 -0.000000000036 -1055.23330440 9 1.050026802687e+03 -6.304252436265e+03 2.277515627332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812012 -18.787901 -18.768042 -18.735870 -14.043784 -10.035447 -10.002792 -9.961613 -9.957458 -9.951049 -9.933697 -9.931866 -9.916169 -9.915029 -9.911215 -9.902240 -9.901027 -9.894540 -9.894416 -9.890553 -9.889825 -9.887914 -9.879445 -1.017523 -0.963834 -0.949127 -0.935909 -0.862696 -0.788499 -0.772654 -0.711625 -0.701520 -0.690310 -0.681137 -0.666742 -0.632076 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2.098884 1.564274 1.476178 1.881982 2.381355 1.169319 2.374103 1.797293 2.231630 1.934364 1.462809 1.932814 1.466027 1.343518 1.978794 1.147213 1.270166 1.252476 1.180264 1.290082 1.201383 1.492134 1.589175 1.428649 1.230566 1.235091 1.334835 1.205981 1.188887 1.217389 1.349193 2.100336 1.250243 1.226039 1.207654 1.366789 1.528037 1.639692 1.328433 1.333752 1.105604 1.135191 1.502882 1.484066 1.537982 1.379879 1.729746 1.225055 1.408904 1.340408 1.429915 1.565333 1.470774 1.451734 1.343821 1.558778 1.475276 1.370848 1.469827 1.734100 1.509759 1.586766 1.377045 1.567637 1.630577 1.483377 1.672827 1.716888 1.648543 1.891957 1.912313 1.590563 1.798661 1.544701 1.561515 1.872749 2.026645 1.753916 2.361579 2.050881 2.260767 1.803710 1.921914 1.829718 2.012221 2.091596 2.000170 1.736630 2.220901 2.103466 2.331025 2.314096 2.407620 2.221275 2.525183 2.251843 2.012059 2.246849 1.939562 2.591594 2.234659 2.184562 2.185053 1.957402 2.106896 1.958165 2.066622 2.192262 2.374382 3.299472 2.280203 2.484060 2.176303 2.177906 2.067741 2.265133 2.374020 2.346376 2.355568 2.446031 2.360540 2.676023 2.570055 2.788920 2.625774 2.736054 2.810178 2.657255 2.844774 2.985567 2.798128 2.858939 2.924820 2.982947 2.881500 2.797642 2.927426 2.867844 2.839709 2.919625 3.045135 3.019752 2.814214 2.876781 2.803124 2.939307 2.894401 2.468048 2.753578 2.643756 2.696139 2.703240 2.759151 2.738486 2.898934 2.779082 2.706170 2.898460 2.732773 2.883269 2.698999 2.715837 2.695604 2.709791 3.073494 2.726975 2.791421 2.879547 2.918232 2.862319 2.921640 3.472415 3.126750 3.607829 3.258288 4.763933 5.212652 5.282391 5.315878 57.408943 57.410451 57.404745 57.404767 57.408597 57.403401 57.408202 57.403876 57.392945 57.383141 57.393156 57.402953 57.400958 57.398876 57.389985 57.395646 57.381829 57.382815 80.071490 105.852370 105.839483 105.841557 105.841680 1.050026802687D+03 PT6710.100S 2018-01-29T20:51:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.441950 -0.189392 -0.218275 -0.253311 -0.477552 0.318774 0.296198 -0.322302 -0.555753 -0.496198 -0.827408 -0.813439 -0.812209 0.079719 0.143662 0.482884 -0.477808 -0.306253 -0.348850 -0.402258 0.350367 -0.248913 -0.696358 0.247578 0.218198 0.266361 0.274211 0.222506 0.219179 0.277045 0.217633 0.236659 0.250633 0.245327 0.256744 0.230588 0.229913 0.314104 0.377993 0.224313 0.309727 0.249103 0.255946 0.207918 0.207788 0.207208 0.235001 0.234948 0.00000 -10.03545 -10.00279 -9.96161 -9.95746 -9.95105 -9.93370 -9.93187 -9.91617 -9.91503 -9.91122 -9.90224 -9.90103 -9.89454 -9.89442 -9.89055 -9.88983 -9.88791 -9.87944 -1.01752 -0.96383 -0.94913 -0.93591 -0.86270 -0.78850 -0.77265 -0.71163 -0.70152 -0.69031 -0.68114 -0.66674 -0.63208 -0.61572 -0.59967 -0.58891 -0.56560 -0.56135 -0.55711 -0.51972 -0.50724 -0.49346 -0.48588 -0.46842 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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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.433291 -0.225730 -0.252726 -0.264056 -0.451789 0.292749 0.291020 -0.311788 -0.540505 -0.493411 -0.799541 -0.768184 -0.794644 0.089166 0.137268 0.492767 -0.475511 -0.325554 -0.329848 -0.373398 0.341267 -0.244163 -0.684661 0.231047 0.212783 0.273573 0.276956 0.219679 0.209303 0.263221 0.226814 0.220866 0.249727 0.240132 0.257558 0.225353 0.224570 0.308972 0.378223 0.217556 0.309741 0.244782 0.250351 0.205795 0.205820 0.206075 0.232825 0.232841 0.00000 6.66411992e-01 2.08431192e+00 -1.09370309e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6939 5.2978 -2.7799 6.2180 -125.9358 -139.2497 -135.2825 1.2340 0.9950 1.2299 7.5535 -5.7603 -1.7932 1.2340 0.9950 1.2299 214.7172 16.1962 27.9046 3.2738 125.3640 -33.3356 -16.4403 14.1221 12.7981 -38.8693 -13943.2939 -1212.4785 -787.2662 93.9219 55.8019 48.3493 -6.2056 89.1218 12.9378 -2548.4173 -2605.9756 -302.4139 133.9731 -16.8667 -32.4283 0 -1055.2333044 4.072E-9 2.461E-5 5.6158697,-4.2826663,-1.3332034,0.9174687,0.7397588,0.9144144 C01 [X(C18H25N1O4)] 0.666412 2.0843119 -1.0937031 @ 0.000012351 0.000003811 0.000006141 -0.000022085 -0.000031664 0.000019345 0.000005236 0.000000897 0.000007206 0.000005700 0.000007725 -0.000004167 -0.000023469 -0.000006016 0.000004727 -0.000063357 -0.000023677 -0.000116926 0.000067629 -0.000019612 0.000178399 0.000006080 0.000023358 0.000019880 -0.000000839 -0.000003660 -0.000029025 0.000018087 0.000012122 0.000001910 0.000019303 -0.000010229 0.000031238 0.000014375 -0.000008452 0.000051391 -0.000032969 0.000033065 -0.000077391 -0.000000963 0.000035108 -0.000082422 0.000033753 0.000005471 -0.000001163 0.000000044 0.000000642 -0.000006050 -0.000009915 -0.000000086 -0.000001349 -0.000023215 -0.000005362 -0.000001650 0.000026482 -0.000003649 0.000001021 0.000012042 -0.000020662 0.000012182 -0.000009972 0.000008662 -0.000006542 -0.000001453 -0.000008507 0.000002781 -0.000005178 0.000006473 -0.000006091 -0.000019853 0.000009474 -0.000005666 0.000003034 0.000007080 0.000008585 -0.000008307 -0.000003424 0.000005658 -0.000011540 -0.000001842 0.000001151 0.000001674 -0.000009018 0.000003145 0.000009341 0.000013587 0.000000582 0.000005876 0.000002073 -0.000008263 0.000004639 0.000001748 -0.000012367 -0.000002974 0.000012807 -0.000009127 0.000001112 -0.000009534 -0.000001004 -0.000000159 -0.000000302 -0.000001559 -0.000012805 -0.000000345 0.000004702 -0.000000369 -0.000011905 0.000008272 -0.000003545 0.000005350 0.000002528 0.000003548 0.000001689 -0.000000772 0.000002351 0.000003606 -0.000003081 -0.000006265 -0.000000525 -0.000002297 -0.000007210 -0.000002406 0.000004970 0.000004212 -0.000000284 0.000001266 -0.000005375 0.000001206 -0.000000536 0.000004851 -0.000005559 -0.000002470 0.000001191 -0.000001224 0.000003241 0.000007895 -0.000002685 0.000000570 0.000000907 -0.000000921 0.000001397 0.000000103 -0.000004402 -0.000002370 294.1968999999998 AuxInfo=1/0/N:23,11,12,13,22,17,18,19,20,10,9,16,21,8,15,14,6,7,5,3,1,2,4/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,22.1/rA:48OO1O1ONCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s6;s7;s1s2s7;s3s5s8;s5;s16;s16;s17;s18;s4s19s20;s4;s22;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246560 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,11,12,13,22,17,18,19,20,10,9,16,21,8,15,14,6,7,5,3,1,2,4/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,22.1/rA:48OO1O1ONCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s6;s7;s1s2s7;s3s5s8;s5;s16;s16;s17;s18;s4s19s20;s4;s22;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30107.inp" -scrdir="/scratch/" chk=000246560-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 000246560 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000047 0.084563 0.025033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.429015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.4766764661 280 652 280 86 86 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,11,12,13,22,17,18,19,20,10,9,16,21,8,15,14,6,7,5,3,1,2,4/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,22.1/rA:48OO1O1ONCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s6;s7;s1s2s7;s3s5s8;s5;s16;s16;s17;s18;s4s19s20;s4;s22;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309105 0.000000 6.397463 6.012910 0.000000 11.531187 12.027882 6.616130 0.000000 6.333759 6.762141 2.345586 5.669308 0.000000 3.120768 3.500001 3.385410 8.763770 3.342936 0.000000 2.442026 2.495634 4.535606 10.277003 4.705781 1.604310 0.000000 4.555368 4.598005 2.467218 8.069961 2.459035 1.582666 2.445139 0.000000 3.801617 2.881578 4.180252 10.459235 4.936132 2.486304 1.561188 2.489830 0.000000 4.894207 4.244086 2.910716 9.155938 3.761241 2.494819 2.501695 1.551095 1.558271 0.000000 3.200327 4.447433 4.275921 8.459064 3.386410 1.546016 2.644837 2.594576 3.886040 3.868520 0.000000 3.498798 3.356278 3.215515 8.731039 3.881369 1.552574 2.590010 2.584555 3.110744 3.151907 2.521488 0.000000 2.835341 3.575296 5.543491 10.779211 5.168991 2.629923 1.555349 3.129564 2.561267 3.329904 3.007371 3.964240 0.000000 1.410253 1.250823 5.565885 11.289833 5.915996 2.578840 1.529212 3.810732 2.540806 3.785118 3.335139 2.876228 2.506806 0.000000 5.734532 5.741174 1.269097 6.655689 1.395063 2.614764 3.860426 1.537354 3.805017 2.567623 3.286651 2.980754 4.626632 5.056658 0.000000 7.577803 8.028481 2.993314 4.242443 1.427205 4.648285 6.088297 3.850907 6.295046 5.054619 4.535429 4.929825 6.574778 7.221978 2.548784 0.000000 8.241797 9.002536 4.388251 3.762018 2.434324 5.530344 6.948830 4.851048 7.340048 6.173078 5.059426 5.973138 7.199537 8.080131 3.776320 1.417186 0.000000 8.393523 8.550230 2.920551 3.696251 2.507823 5.413177 6.859796 4.599363 6.860666 5.548893 5.541765 5.343680 7.566750 7.908178 3.089464 1.423519 2.448649 0.000000 9.543099 10.293662 5.397458 2.500417 3.742429 6.858729 8.317682 6.195513 8.677338 7.464471 6.365624 7.153203 8.605927 9.405431 5.000583 2.463568 1.410649 2.839928 0.000000 9.665410 9.891353 4.275624 2.388535 3.775080 6.753555 8.233337 5.988503 8.265583 6.946024 6.744705 6.625669 8.905750 9.248676 4.490224 2.446385 2.809143 1.405239 2.448673 0.000000 10.196138 10.698918 5.352737 1.404357 4.267369 7.392001 8.890858 6.679821 9.088984 7.800937 7.111425 7.438876 9.378099 9.935207 5.290892 2.841512 2.442274 2.456613 1.417373 1.416890 0.000000 12.290524 13.001016 7.815208 1.475291 6.545028 9.645946 11.149598 8.999956 11.453729 10.185132 9.149615 9.741293 11.500694 12.174436 7.684603 5.159255 4.311969 4.919753 2.902251 3.739796 2.464784 0.000000 13.699004 14.340189 9.025656 2.410510 7.954837 11.044050 12.564654 10.393501 12.817661 11.522300 10.591118 11.037101 12.975115 13.561476 9.021663 6.542946 5.802309 6.105216 4.400187 4.789209 3.730871 1.526409 0.000000 4.812716 5.195066 3.291592 8.155104 2.533361 2.181827 2.775406 1.109792 3.003948 2.187812 2.676912 3.504161 2.863582 4.252241 2.160807 3.938371 4.681380 4.931464 6.074662 6.257882 6.753895 8.946126 10.393181 0.000000 4.252583 3.320973 5.082911 11.287078 5.718452 3.417589 2.202423 3.286638 1.104486 2.223739 4.664641 4.191423 2.598463 3.058211 4.661526 7.100138 8.082454 7.721951 9.440580 9.124083 9.909362 12.245524 13.627671 3.518338 0.000000 3.961931 2.418368 4.391726 10.874182 5.549170 3.000318 2.196973 3.217651 1.102382 2.210043 4.473150 3.076974 3.446192 2.565859 4.297388 6.827221 7.970173 7.216198 9.255303 8.604603 9.539174 11.949631 13.260864 3.941092 1.770998 0.000000 5.506245 4.546937 2.408217 8.942453 3.941405 3.042376 3.274456 2.173056 2.214063 1.103480 4.481401 3.177442 4.337631 4.319256 2.585422 5.055823 6.322000 5.262501 7.509504 6.630924 7.644097 10.085309 11.342065 3.035444 2.952246 2.359815 0.000000 5.694788 5.092785 3.467535 9.371470 4.096079 3.401982 3.252764 2.201319 2.225047 1.104159 4.606829 4.229706 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4.792374 2.198789 2.898757 3.549914 3.700228 4.085429 2.749222 1.105499 4.213001 2.612553 4.032827 5.782820 6.712933 6.219425 7.858708 7.431512 8.179892 10.393345 11.677228 4.348632 4.705839 3.540994 4.167696 5.162344 3.807520 2.608397 2.978495 0.000000 3.996527 3.152522 3.118991 9.178750 4.387295 2.222372 2.803096 2.838922 2.771651 2.851918 3.505538 1.102745 4.320958 3.036258 3.224462 5.422441 6.607628 5.640768 7.760137 6.944621 7.908712 10.290199 11.536748 3.884406 3.855208 2.421356 2.593127 3.949095 4.390384 3.835786 3.735858 1.788904 0.000000 4.425062 4.437581 2.756780 7.754039 3.375281 2.197490 3.555800 2.852718 4.003402 3.672013 2.775703 1.103671 4.804971 3.952907 2.658524 4.182996 5.245117 4.467359 6.317976 5.677094 6.504923 8.790804 10.045673 3.762504 5.095279 4.008641 3.536019 4.687150 3.761643 3.225196 2.485080 1.782702 1.777139 0.000000 2.525468 3.965504 6.085618 10.833384 5.398912 2.925257 2.216767 3.706004 3.534241 4.233494 2.733603 4.231272 1.101093 2.775614 5.077206 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3.385933 3.952127 4.526781 4.764186 6.847786 8.321941 2.181038 5.634417 5.704949 4.378398 4.199793 2.750675 4.034831 2.602481 4.928981 4.765948 3.788032 4.783462 4.122679 5.725096 0.000000 0.996208 2.357921 7.130348 12.275337 7.206067 3.977375 3.298303 5.445391 4.501406 5.689491 4.069685 4.071463 3.754123 1.965888 6.566901 8.408268 9.089423 9.155971 10.356822 10.406626 10.965965 13.049399 14.430906 5.775959 4.919131 4.464359 6.206846 6.524461 4.607764 3.255435 4.888599 3.313753 4.475131 4.984695 3.445930 4.824474 3.892186 6.936850 0.000000 7.896221 8.882301 4.898111 4.659239 2.645660 5.392385 6.712036 4.803870 7.254797 6.207197 4.708473 6.069072 6.743709 7.859488 4.037570 2.182536 1.098081 3.446291 2.166902 3.907204 3.432624 4.962604 6.486773 4.419570 7.920411 7.989006 6.541524 6.371813 4.397226 5.592574 4.015283 6.742519 6.801291 5.479197 6.631975 6.155891 7.796659 2.305441 8.773525 0.000000 8.166220 8.040556 2.205878 4.565864 2.750346 5.165814 6.536537 4.328888 6.355993 5.040706 5.580277 4.907845 7.412528 7.532910 2.799826 2.176700 3.435119 1.091097 3.930992 2.177738 3.448871 5.882685 6.965872 4.865967 7.242366 6.584177 4.569610 5.422419 5.986419 6.502044 4.914764 5.833514 5.012808 4.065566 7.787132 7.031671 8.349503 3.753970 8.887290 4.345403 0.000000 10.145700 11.070766 6.424163 2.797303 4.599174 7.610796 9.038094 7.007404 9.495846 8.329811 6.952669 7.998107 9.190394 10.119141 5.926147 3.444548 2.165172 3.933336 1.093614 3.450445 2.195713 2.603197 4.119300 6.767995 10.219932 10.129700 8.459040 8.485565 6.779606 7.756922 6.083345 8.643790 8.675150 7.193460 9.069571 8.613940 10.251777 4.621080 10.963257 2.474635 5.024332 0.000000 10.389015 10.441819 4.728053 2.565083 4.676891 7.481118 8.941342 6.719281 8.862255 7.532572 7.595736 7.184736 9.724539 9.900980 5.186453 3.443782 3.903323 2.175820 3.431128 1.094343 2.163926 4.037108 4.776626 7.095206 9.739096 9.097280 7.076481 7.829112 7.928607 8.462073 6.732227 7.982489 7.386501 6.208538 9.976771 9.291689 10.712766 5.506940 11.086490 5.001334 2.522235 4.346436 0.000000 12.369207 13.117314 7.917399 2.121309 6.481755 9.684655 11.120969 8.926804 11.398545 10.095376 9.182715 9.945793 11.345047 12.239548 7.682237 5.159863 4.185144 5.104034 2.838433 4.067125 2.745995 1.110064 2.188658 8.751152 12.114962 11.977114 10.073180 10.161760 9.051635 10.019735 8.296476 10.651586 10.496337 9.065302 11.313061 10.708886 12.385509 6.687630 13.179963 4.704316 6.106544 2.352439 4.501516 0.000000 11.882764 12.750593 7.924917 2.121543 6.495976 9.415016 10.940399 8.931865 11.390691 10.220987 8.767008 9.508690 11.261948 11.886673 7.691978 5.171925 4.196925 5.113953 2.848125 4.074300 2.752696 1.110038 2.188622 8.863535 12.208433 11.893367 10.184414 10.473476 8.770452 9.466293 7.771369 10.066496 10.153228 8.557698 11.114183 10.777275 12.346967 6.704033 12.611355 4.716011 6.116880 2.359688 4.506577 1.802297 0.000000 14.367717 15.133295 9.947366 3.383755 8.712850 11.791877 13.302458 11.169253 13.624742 12.350747 11.235166 11.856876 13.624348 14.303989 9.853422 7.330259 6.439669 7.033651 5.031495 5.770084 4.599806 2.171046 1.105262 11.093380 14.412900 14.114262 12.234403 12.504683 11.211719 11.972540 10.255583 12.466650 12.412290 10.882604 13.534053 13.066365 14.691630 8.982989 15.105983 6.990469 7.945006 4.530416 5.841547 2.535075 2.534456 0.000000 13.749175 14.348297 9.123827 2.662311 8.217812 11.161503 12.720530 10.615419 12.993322 11.742486 10.721882 11.007325 13.236410 13.624187 9.209648 6.802626 6.184626 6.237712 4.824578 4.889466 4.001634 2.175798 1.103276 10.715377 13.861218 13.358777 11.497578 12.009068 10.870667 11.431004 9.693582 11.588586 11.495891 9.970859 13.193008 12.772409 14.311680 8.651469 14.426941 6.933429 7.021145 4.667409 4.731305 3.105407 2.534049 1.792743 0.000000 14.168624 14.672982 9.117860 2.662589 8.206844 11.388345 12.875165 10.611429 13.000458 11.634491 11.061850 11.384539 13.306688 13.931003 9.201904 6.793746 6.176655 6.230141 4.818819 4.884138 3.997364 2.175558 1.103239 10.623422 13.779861 13.433216 11.400384 11.740601 11.096978 11.889925 10.116298 12.096787 11.798177 10.406879 13.359662 12.715208 14.344741 8.638889 14.922923 6.925319 7.012843 4.663393 4.727407 2.533244 3.105195 1.792823 1.788567 0.000000 C18H25NO4 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 0 294.1968999999998 AuxInfo=1/0/N:23,11,12,13,22,17,18,19,20,10,9,16,21,8,15,14,6,7,5,3,1,2,4/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,22.1/rA:48OO1O1ONCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s6;s6;s7;s1s2s7;s3s5s8;s5;s16;s16;s17;s18;s4s19s20;s4;s22;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s1;s17;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8070035 0.0839111 0.0816625 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= 17766 NPrTT= 89811 LenC2= 14164 LenP2D= 44144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.28D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 261 261 261 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1054.68812388394 -1054.59435265681 0.093771227132 -1054.97478798385 -0.380435327045 -1055.12093950807 -0.146151524216 -1055.22629389837 -0.105354390304 -1055.23115799931 -0.004864100933 -1055.23252537001 -0.001367370703 -1055.23286427964 -0.000338909630 -1055.23289342679 -0.000029147152 -1055.23327987023 -0.000386443445 -1055.23327864038 0.000001229852 -1055.23328072048 -0.000002080097 -1055.23328077363 -0.000000053153 -1055.23328079673 -0.000000023093 -1055.23328079823 -0.000000001507 -1055.23328079851 -0.000000000278 -1055.23328079850 0.000000000009 -1055.23328079853 -0.000000000029 -1055.23328080 18 1.050026934501e+03 -6.304252599755e+03 2.277515707990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945530. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.09D+02 1.26D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.53D+02 3.09D+00. 144 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.10D-01 7.71D-02. 144 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.65D-04 1.45D-03. 84 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.00D-08 1.21D-05. 8 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.22D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.20D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 670 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.625 -16.186 187.607 -4.598 -16.609 157.817 484.450 -43.831 377.762 -4.972 -73.344 284.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4970.700S 2018-01-29T21:12:14.000+01:00 -18.81201 -18.78790 -18.76804 -18.73587 -14.04378 -10.03545 -10.00279 -9.96161 -9.95746 -9.95104 -9.93369 -9.93186 -9.91617 -9.91503 -9.91122 -9.90224 -9.90103 -9.89454 -9.89441 -9.89055 -9.88983 -9.88792 -9.87944 -1.01752 -0.96383 -0.94912 -0.93591 -0.86269 -0.78850 -0.77265 -0.71163 -0.70152 -0.69031 -0.68114 -0.66674 -0.63208 -0.61572 -0.59967 -0.58891 -0.56560 -0.56135 -0.55711 -0.51972 -0.50724 -0.49346 -0.48588 -0.46842 -0.45183 -0.43027 -0.42707 -0.42370 -0.41980 -0.41764 -0.40856 -0.39819 -0.39004 -0.38485 -0.37917 -0.37022 -0.36487 -0.35941 -0.35552 -0.35376 -0.35167 -0.34935 -0.34435 -0.34193 -0.33914 -0.32926 -0.32399 -0.32033 -0.31531 -0.30827 -0.30451 -0.29055 -0.28833 -0.28136 -0.27926 -0.27834 -0.27429 -0.27058 -0.24177 -0.23137 -0.22888 -0.20280 -0.17850 -0.05813 -0.04505 -0.03992 0.00191 0.03058 0.03840 0.05672 0.07642 0.08203 0.08362 0.08864 0.09841 0.10166 0.10615 0.10910 0.11148 0.11581 0.12035 0.12403 0.12953 0.13639 0.14239 0.14623 0.15128 0.15383 0.15827 0.16095 0.16238 0.16631 0.17119 0.17290 0.17942 0.18229 0.18398 0.18559 0.19036 0.19948 0.20625 0.21077 0.22163 0.22713 0.22876 0.23652 0.23914 0.24887 0.25277 0.25888 0.26149 0.26512 0.26818 0.27289 0.27743 0.28660 0.28887 0.29173 0.29720 0.30048 0.30658 0.31136 0.31401 0.32251 0.33204 0.33264 0.33912 0.34915 0.35387 0.35933 0.36178 0.36617 0.37299 0.38075 0.38822 0.39601 0.39951 0.40257 0.40524 0.40992 0.41218 0.41615 0.42469 0.43052 0.43815 0.44266 0.45201 0.45636 0.46485 0.47607 0.48076 0.48917 0.49651 0.50049 0.50590 0.53012 0.53847 0.55131 0.56006 0.56766 0.58333 0.59544 0.60948 0.61159 0.61434 0.62678 0.63837 0.64739 0.65473 0.66142 0.67568 0.70026 0.71519 0.74148 0.74901 0.77654 0.78653 0.80321 0.81635 0.82146 0.83165 0.83387 0.85023 0.85744 0.86395 0.87408 0.90611 0.90872 0.92903 0.93584 0.95275 0.95431 0.96823 0.98171 0.98594 0.99398 1.00654 1.02543 1.03668 1.04172 1.04859 1.06494 1.06752 1.07290 1.07665 1.08705 1.09878 1.13118 1.14213 1.14987 1.16170 1.16792 1.17625 1.18834 1.20281 1.22459 1.23059 1.23773 1.24317 1.26984 1.27689 1.31227 1.33741 1.34290 1.37934 1.39403 1.41910 1.47499 1.51558 1.54223 1.67276 1.76419 1.79277 1.81060 22.29222 22.38695 22.49824 22.51235 22.54230 22.55685 22.57562 22.60947 22.62533 22.62587 22.62763 22.66887 22.67810 22.69015 22.70305 22.71365 22.71901 22.77612 31.51811 41.47472 41.55956 41.56814 41.59519 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.433291 -0.225740 -0.252725 -0.264075 -0.451839 0.292724 0.291390 -0.311911 -0.540538 -0.493381 -0.799636 -0.768164 -0.794765 0.089073 0.137235 0.492914 -0.475642 -0.325440 -0.329856 -0.373441 0.341347 -0.244153 -0.684665 0.231046 0.212787 0.273576 0.276963 0.219692 0.209323 0.263232 0.226827 0.220868 0.249737 0.240146 0.257553 0.225337 0.224578 0.308961 0.378221 0.217580 0.309684 0.244761 0.250357 0.205787 0.205815 0.206076 0.232829 0.232846 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 N C C C C C C C C C C C C C C C C C C -0.055070 -0.225740 -0.252725 -0.264075 -0.142878 0.292724 0.291390 -0.080864 -0.054176 0.003274 -0.100255 -0.057413 -0.087298 0.089073 0.137235 0.492914 -0.258062 -0.015756 -0.085096 -0.123085 0.341347 0.167449 -0.012914 0.00000 6.58448591e-01 -2.04039351e+00 1.17822913e+00 3.34624538e+02 -1.61862632e+01 1.87606797e+02 -4.59792960e+00 -1.66089920e+01 1.57816502e+02 -3.8217 -0.0013 -0.0005 0.0005 3.6764 13.6622 18.3896 27.5063 32.2137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9632 27.4223 32.1475 45.7732 59.3363 77.5192 88.2828 98.9432 113.1048 124.8594 157.4508 162.9370 177.9224 216.2662 224.0706 240.6636 244.0516 257.3491 259.3140 265.5761 287.9763 308.7763 317.3647 337.9634 351.0659 367.9254 376.8800 389.7796 409.6557 414.8802 425.5299 437.1578 522.2209 532.9621 549.4419 573.7535 596.9286 624.1826 625.1632 635.7085 651.8674 703.9600 721.9196 729.6588 736.7855 744.9573 793.9911 797.6749 820.3986 829.6754 839.5363 853.0185 865.6499 890.9461 902.6020 918.1784 941.4552 951.1084 974.8212 985.7019 987.1697 999.7323 1003.3597 1006.0119 1022.3420 1037.6311 1067.9436 1088.2436 1115.5093 1120.6606 1124.0266 1134.9757 1135.7888 1166.4822 1180.5467 1183.2380 1186.9527 1215.9231 1219.3850 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