Gaussian 09 GINC-KIMIK2063 CBGUSER 000265506 EM64L-G09RevD.01 5-Mar-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 352.34549999999973 0 1 AuxInfo=1/0/N:23,24,15,16,11,12,7,8,9,10,13,14,25,19,21,20,22,17,18,5,6,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:53SSO1O1NN2CCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s1s9;s2s10;s11;s12;s1;s2s17;s5;s3s17s19;s6s19;s4s18s21;s15;s16;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s23;s24;s24;s24;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4856.inp" -scrdir="/scratch/" chk=000265506.chk nprocshared=4 mem=3GB #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 000265506 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 32 32 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 21 23 23 23 24 24 24 25 13 17 14 18 20 22 19 25 52 21 25 9 11 26 27 10 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 41 23 42 43 24 44 45 18 20 22 20 21 22 46 47 48 49 50 51 53 1.8295 1.7495 1.8158 1.7254 1.2109 1.2026 1.3873 1.4077 1.0073 1.3839 1.3589 1.5374 1.5342 1.1071 1.1077 1.5373 1.5342 1.1073 1.1075 1.5221 1.1104 1.1092 1.5262 1.1103 1.1102 1.5353 1.107 1.1073 1.5353 1.1072 1.1073 1.1034 1.1106 1.1077 1.1063 1.5269 1.1076 1.1078 1.5269 1.1077 1.1077 1.3439 1.4887 1.5346 1.4781 1.4113 1.4773 1.096 1.0959 1.0959 1.0961 1.096 1.0958 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 19 19 25 21 9 9 9 11 11 26 10 10 10 12 12 28 7 7 7 13 13 30 8 8 8 14 14 32 7 7 7 15 15 34 8 8 8 16 16 36 1 1 1 9 9 38 2 2 2 10 10 40 11 11 11 23 23 42 12 12 12 24 24 44 1 1 18 2 2 17 5 5 20 3 3 17 6 6 19 4 4 18 15 15 15 46 46 47 16 16 16 49 49 50 5 5 6 1 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 17 18 25 52 52 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 9 38 39 38 39 39 10 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 18 20 20 17 22 22 20 21 21 17 19 19 19 22 22 18 21 21 46 47 48 47 48 48 49 50 51 50 51 51 6 53 53 104.6919 110.9745 106.5297 125.1353 128.3348 105.856 111.2526 109.9738 109.852 109.8993 109.8598 105.8625 111.2013 109.9405 109.9274 109.8804 109.8729 105.8814 110.5777 109.3837 109.5452 110.5618 110.7911 105.8665 110.4501 109.3797 109.4362 110.8309 110.8014 105.8298 111.4173 110.0574 109.9971 109.7605 109.7363 105.7147 111.4188 110.0471 110.0361 109.76 109.7481 105.6712 105.7971 110.3484 109.2707 112.082 111.9182 107.4238 104.6406 110.9698 111.2358 111.3693 111.4293 107.262 111.6719 109.9021 109.8704 109.7036 109.6906 105.8352 111.6485 109.8884 109.899 109.6883 109.6932 105.859 124.1148 111.8283 123.7901 132.8705 103.6234 123.5056 129.3357 106.4902 124.1714 124.5028 122.273 113.2167 110.0878 128.1142 121.7973 120.7041 126.1655 113.1303 111.6381 111.6617 111.171 107.3729 107.3726 107.3905 111.647 111.656 111.1884 107.3437 107.3798 107.3907 111.036 123.6328 125.3312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 17 17 17 13 13 18 18 18 14 14 25 25 52 52 19 19 52 52 25 25 21 21 11 11 11 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 20 20 1 1 18 18 2 2 17 17 5 5 21 21 5 5 20 20 6 6 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 13 13 13 17 17 14 14 14 18 18 19 19 19 19 25 25 25 25 21 21 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 9 38 39 18 20 10 40 41 17 22 20 21 20 21 6 53 6 53 19 22 5 53 13 30 31 13 30 31 13 30 31 15 34 35 15 34 35 15 34 35 14 32 33 14 32 33 14 32 33 16 36 37 16 36 37 16 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 23 42 43 23 42 43 23 42 43 24 44 45 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 2 22 2 22 3 19 3 19 4 21 4 21 3 17 3 17 6 22 6 22 4 18 4 18 170.2269 48.7861 -69.1177 -126.3358 59.4118 174.4752 -65.2971 54.0351 3.8375 -176.4182 -179.5853 -0.1706 0.5843 179.999 0.2082 -179.7905 -179.9686 0.0327 0.0434 179.7285 -0.1548 179.8438 -179.9658 -57.9747 57.6484 58.0329 -179.976 -64.3528 -58.0979 63.8932 179.5163 -179.969 -57.9752 58.1095 -57.9246 64.0692 -179.846 58.1676 -179.8386 -63.7538 179.9823 -57.776 57.7399 58.0621 -179.6962 -64.1802 -58.1161 64.1256 179.6416 179.9903 -58.0228 58.026 -58.0547 63.9323 179.9811 58.057 -179.9561 -63.9073 179.2287 -60.4559 60.3115 57.9324 178.2478 -60.9848 -59.1173 61.1981 -178.0345 179.4601 59.4993 -60.2288 58.0747 -61.8862 178.3858 -59.103 -179.0638 61.2082 -179.9892 58.0249 -58.0419 57.8454 -64.1404 179.7928 -57.917 -179.9028 64.0304 -179.9989 -58.0579 58.0464 57.8482 179.7893 -64.1065 -57.8681 64.0729 -179.8228 60.0838 -60.1277 179.9587 -177.8162 61.9723 -57.9413 -61.9671 177.8214 57.9078 60.091 -60.0853 179.9929 -61.9653 177.8584 57.9366 -177.8358 61.9879 -57.9339 9.4838 -170.2182 -176.9388 3.3592 -13.5731 167.403 172.1525 -6.8715 2.4725 -177.6485 -177.7522 2.1267 5.5661 -175.3853 -173.7556 5.2931 0.0827 -179.6258 179.5355 -0.173 -3.4075 176.7214 176.2445 -3.6266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 318 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 53 53 53 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= 23005 NPrTT= 113182 LenC2= 17296 LenP2D= 49680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.78D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00260 0.00265 0.00291 0.00301 0.00303 0.00306 0.00314 0.00405 0.00410 0.00412 0.00597 0.00693 0.01122 0.01341 0.01512 0.01656 0.01692 0.01799 0.01843 0.01944 0.02538 0.02810 0.03435 0.03440 0.03464 0.03488 0.03492 0.03520 0.03636 0.03715 0.04440 0.04605 0.04760 0.04777 0.04779 0.04788 0.04808 0.04816 0.04830 0.04857 0.04974 0.05141 0.05246 0.05391 0.05491 0.05492 0.05549 0.05558 0.05584 0.08097 0.08139 0.08292 0.08311 0.08376 0.08388 0.08399 0.08401 0.10704 0.11077 0.12028 0.12052 0.12186 0.12193 0.12233 0.12237 0.12263 0.12272 0.13438 0.13510 0.15824 0.15908 0.15993 0.15998 0.16000 0.16004 0.16012 0.16019 0.18218 0.20038 0.21029 0.21788 0.21850 0.21902 0.21907 0.21917 0.21935 0.21988 0.22426 0.23673 0.23800 0.24135 0.24435 0.24829 0.24942 0.24953 0.25072 0.25709 0.25823 0.26142 0.28740 0.28791 0.28943 0.28957 0.29039 0.29145 0.29660 0.29710 0.29799 0.29969 0.30418 0.31138 0.32120 0.32485 0.32561 0.32570 0.32592 0.32658 0.32829 0.32840 0.32844 0.32849 0.32851 0.32855 0.32875 0.32889 0.32892 0.32895 0.32908 0.32916 0.32987 0.33048 0.33369 0.34122 0.34125 0.34132 0.34141 0.34147 0.34212 0.34313 0.35604 0.35930 0.38108 0.40556 0.42628 0.45038 0.46474 0.47292 0.49061 0.51714 0.64235 0.85378 1.01835 RFO step: Lambda=-8.27449049D-09. 1 2 0.00050952 0.00000021 0.00000008 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.62017 3.45514 3.60479 3.43335 2.41351 2.38753 2.62273 2.63496 1.93036 2.64819 2.55412 2.92674 2.92108 2.09737 2.09656 2.92706 2.92115 2.09772 2.09718 2.90335 2.09435 2.09507 2.90846 2.09510 2.09188 2.92137 2.09787 2.09735 2.92162 2.09714 2.09746 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0.63347 -2.55037 3.08309 -0.00035 -0.03755 -3.12099 -0.00107 3.13866 3.11859 -0.02486 -0.00221 3.13957 0.00199 -3.13770 -3.12228 -1.00643 1.02940 1.03338 -3.13395 -1.09811 -0.99624 1.11961 -3.12774 -3.13637 -1.00698 1.01827 -1.00701 1.12238 -3.13555 1.02034 -3.13345 -1.10820 3.12188 -1.03985 0.99616 0.99769 3.11915 -1.12803 -1.03456 1.08689 3.12291 3.13625 -1.01727 1.00719 -1.01982 1.10985 3.13431 1.00780 3.13747 -1.12126 -3.14025 -1.08810 1.08250 1.03043 3.08257 -1.03001 -1.01607 1.03607 -3.07651 3.09403 1.00691 -1.13942 0.98104 -1.10607 3.03078 -1.06326 3.13281 0.98649 -3.13847 1.01344 -1.00738 1.01315 -1.11812 -3.13895 -1.00901 -3.14029 1.12207 3.13568 -1.01642 1.00579 1.00489 3.13597 -1.12500 -1.01747 1.11361 3.13582 1.04284 -1.04559 3.14017 -3.11272 1.08203 -1.01540 -1.08467 3.11008 1.01265 1.04183 -1.04579 3.13970 -1.08578 3.10978 1.01208 -3.11434 1.08123 -1.01647 0.26568 -2.82874 -3.04856 0.14021 -0.17928 2.93591 3.12653 -0.04147 -0.08847 3.04518 3.01318 -0.13636 -0.01577 -3.13194 3.05645 -0.05972 0.00161 -3.14015 -3.08322 0.05821 0.02923 -3.10420 -3.11216 0.03760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002068 0.000510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 21 23 23 23 24 24 24 25 13 17 14 18 20 22 19 25 52 21 25 9 11 26 27 10 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 40 41 23 42 43 24 44 45 18 20 22 20 21 22 46 47 48 49 50 51 53 1.9157 1.8284 1.9076 1.8169 1.2772 1.2634 1.3879 1.3944 1.0215 1.4014 1.3516 1.5488 1.5458 1.1099 1.1095 1.5489 1.5458 1.1101 1.1098 1.5364 1.1083 1.1087 1.5391 1.1087 1.107 1.5459 1.1101 1.1099 1.5461 1.1098 1.1099 1.1039 1.0991 1.1007 1.1029 1.5439 1.1093 1.1092 1.544 1.1092 1.1093 1.3971 1.4941 1.5343 1.4624 1.4014 1.4738 1.1064 1.1065 1.1055 1.1064 1.1063 1.1055 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 19 19 25 21 9 9 9 11 11 26 10 10 10 12 12 28 7 7 7 13 13 30 8 8 8 14 14 32 7 7 7 15 15 34 8 8 8 16 16 36 1 1 1 9 9 38 2 2 2 10 10 40 11 11 11 23 23 42 12 12 12 24 24 44 1 1 18 2 2 17 5 5 20 3 3 17 6 6 19 4 4 18 15 15 15 46 46 47 16 16 16 49 49 50 5 5 6 1 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 17 18 25 52 52 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 9 38 39 38 39 39 10 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 18 20 20 17 22 22 20 21 21 17 19 19 19 22 22 18 21 21 46 47 48 47 48 48 49 50 51 50 51 51 6 53 53 104.3705 105.3013 107.0063 124.7395 128.2416 104.393 112.6758 109.5077 109.3723 109.3197 109.3289 106.4432 112.5606 109.52 109.5146 109.2239 109.3425 106.4951 111.5581 109.2119 109.4129 109.5369 110.1419 106.8603 111.4244 109.0929 109.7727 109.9264 109.754 106.7558 113.1305 109.4285 109.3227 109.2063 109.2279 106.2958 113.175 109.3526 109.3263 109.2375 109.2255 106.2919 108.1796 107.0445 106.9884 111.7318 112.6566 109.9519 107.4453 108.6919 107.2545 112.4913 111.836 108.9341 112.9032 109.1791 109.1793 109.5515 109.5429 106.2668 112.8405 109.2073 109.2115 109.5603 109.5044 106.3051 121.5872 116.4777 121.2397 127.2714 109.9898 122.6933 128.0105 105.7161 126.1824 124.4813 121.0844 114.417 110.8719 129.0304 120.0977 121.3719 123.7985 114.8278 111.017 111.0337 111.4678 107.6026 107.7764 107.7718 110.9912 110.9717 111.4943 107.6116 107.8004 107.8033 112.0125 123.0326 124.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 17 13 13 18 18 18 14 14 25 25 52 52 19 19 52 52 25 25 21 21 11 11 11 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 10 10 10 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 1 1 20 20 1 1 18 18 2 2 17 17 5 5 21 21 5 5 20 20 6 6 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 13 13 13 17 17 14 14 14 18 18 19 19 19 19 25 25 25 25 21 21 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 9 38 39 18 20 10 40 41 17 22 20 21 20 21 6 53 6 53 19 22 5 53 13 30 31 13 30 31 13 30 31 15 34 35 15 34 35 15 34 35 14 32 33 14 32 33 14 32 33 16 36 37 16 36 37 16 36 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 23 42 43 23 42 43 23 42 43 24 44 45 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 2 22 2 22 3 19 3 19 4 21 4 21 3 17 3 17 6 22 6 22 4 18 4 174.6731 54.1227 -63.7077 -134.2777 55.1687 148.524 -89.4953 28.1354 36.3045 -146.118 176.6488 -0.0218 -2.1521 -178.8227 -0.0567 179.835 178.6887 -1.4196 -0.1224 179.8878 0.1087 -179.7805 -178.9049 -57.6767 58.9683 59.1971 -179.5747 -62.9297 -57.0915 64.1367 -179.2182 -179.6993 -57.6942 58.3443 -57.6951 64.31 -179.6514 58.4626 -179.5323 -63.4937 178.8669 -59.5829 57.0724 57.1602 178.7105 -64.6343 -59.279 62.2713 178.9266 179.6892 -58.2902 57.7031 -58.4362 63.5844 179.5777 57.7376 179.7582 -64.2486 -179.9138 -62.3322 62.031 59.0472 176.6288 -59.008 -58.2079 59.3737 -176.2631 177.2768 57.6929 -65.28 56.2121 -63.3718 173.6553 -60.9179 179.4982 56.5253 -179.8256 58.0612 -57.7231 58.045 -64.0682 -179.8526 -57.8161 -179.9293 64.2863 179.6553 -58.2424 57.6214 57.5704 179.6727 -64.4636 -58.3022 63.8001 179.6639 59.749 -59.9098 179.9168 -178.3472 61.9941 -58.1793 -62.149 178.1923 58.0189 59.6918 -59.9203 179.8905 -62.2117 178.1762 57.987 -178.4392 61.9487 -58.2405 15.2161 -162.0786 -174.6777 8.0276 -10.2763 168.2193 179.1349 -2.3695 -5.0606 174.4785 172.6488 -7.8121 -0.8996 -179.4515 175.1288 -3.4232 0.0906 -179.9186 -176.6595 3.3313 1.6736 -177.8528 -178.3153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.34549999999973 AuxInfo=1/0/N:23,24,15,16,11,12,7,8,9,10,13,14,25,19,21,20,22,17,18,5,6,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:53SSO1O1NN2CCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s1s9;s2s10;s11;s12;s1;s2s17;s5;s3s17s19;s6s19;s4s18s21;s15;s16;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s23;s24;s24;s24;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1481587 0.1010088 0.0615152 -14.01657 -10.01033 -10.00916 -9.98613 -9.96756 -9.95641 -9.95037 -9.94328 -9.92385 -9.91643 -9.90113 -9.89913 -9.89415 -9.89244 -9.88857 -9.88848 -9.88843 -9.88829 -9.87668 -9.87620 -7.70853 -7.68618 -5.73162 -5.72440 -5.71908 -5.70950 -5.70377 -5.69481 -1.00576 -1.00306 -0.96472 -0.83461 -0.80743 -0.76132 -0.75126 -0.73223 -0.72732 -0.70756 -0.69356 -0.66802 -0.64996 -0.62783 -0.62245 -0.59250 -0.58688 -0.57559 -0.55189 -0.53654 -0.53097 -0.52595 -0.51840 -0.51739 -0.49915 -0.46860 -0.45781 -0.43856 -0.43583 -0.43424 -0.43162 -0.41086 -0.40892 -0.40454 -0.39691 -0.39208 -0.38826 -0.38769 -0.38515 -0.38160 -0.37715 -0.36506 -0.36102 -0.35542 -0.35280 -0.34294 -0.34212 -0.32253 -0.31758 -0.31484 -0.31218 -0.30474 -0.29461 -0.29199 -0.29147 -0.28927 -0.28721 -0.28361 -0.28134 -0.27814 -0.27799 -0.26974 -0.26834 -0.24842 -0.24388 -0.22554 -0.21857 -0.21534 -0.18538 -0.13894 -0.06028 -0.02787 -0.00807 0.02156 0.03214 0.03570 0.04245 0.07095 0.08257 0.08491 0.08887 0.09056 0.09213 0.09498 0.09985 0.10896 0.11029 0.11732 0.12833 0.12980 0.13578 0.13645 0.14122 0.14689 0.14755 0.15064 0.15315 0.16134 0.16498 0.16996 0.17112 0.18030 0.18045 0.18163 0.18353 0.18903 0.19056 0.19213 0.19405 0.19922 0.20476 0.20671 0.20830 0.21207 0.21473 0.22671 0.23208 0.23392 0.23949 0.24114 0.24293 0.24873 0.25069 0.25299 0.25722 0.26416 0.26997 0.27361 0.27621 0.27653 0.28279 0.28631 0.29450 0.29587 0.29894 0.30177 0.30603 0.30738 0.31410 0.31820 0.32090 0.32435 0.32908 0.33478 0.33919 0.34396 0.34827 0.35728 0.36245 0.36575 0.36766 0.37895 0.38471 0.39030 0.39631 0.40225 0.40521 0.42114 0.43279 0.43574 0.43911 0.44395 0.44647 0.44846 0.45354 0.46088 0.47874 0.48165 0.48756 0.49177 0.49954 0.50363 0.50456 0.52117 0.52673 0.53248 0.53532 0.54217 0.54898 0.56151 0.56495 0.57410 0.58201 0.59732 0.60291 0.62062 0.63145 0.64454 0.64688 0.66870 0.68331 0.71353 0.73151 0.74341 0.75290 0.78754 0.79736 0.81224 0.82381 0.83808 0.83951 0.84905 0.85257 0.86149 0.88039 0.89622 0.90377 0.91368 0.93537 0.94746 0.95235 0.96402 0.96691 0.98532 0.98657 0.99368 0.99669 1.00402 1.00918 1.01102 1.03143 1.04047 1.04753 1.07374 1.07772 1.08035 1.08848 1.09005 1.09077 1.09745 1.10805 1.11218 1.12272 1.14252 1.14720 1.15057 1.15503 1.15962 1.17427 1.17759 1.19227 1.19682 1.19828 1.21273 1.23043 1.24271 1.25191 1.27758 1.35508 1.36215 1.41604 1.46611 1.47282 1.48518 1.65903 1.73768 5.12572 5.16101 5.18563 5.29205 5.33130 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-0.54872 0.09628 -0.49613 -0.17708 -0.82568 -0.53523 0.58969 0.01544 0.31544 -0.16096 0.28828 0.47891 0.43690 -0.10251 0.04700 0.14366 0.01174 0.03672 0.02828 -0.10027 0.02967 0.01378 -0.23612 0.01730 0.12733 0.52214 0.34567 0.24896 0.24337 0.20849 -0.34725 -0.05676 0.03714 0.55466 -0.83806 -0.83895 0.28050 0.17582 -0.10302 -2.64438 -2.37761 0.84887 -0.64855 0.07270 -0.13230 0.13331 -0.28675 0.19761 -0.25897 -0.00658 -0.20536 0.37757 -0.10922 -0.48858 -1.49430 -0.75388 -0.06796 0.28216 0.28421 -0.06524 -0.00943 -0.02212 0.00731 -0.06686 -0.06956 -0.06603 -0.08331 -0.03385 -0.11730 0.01471 -0.00345 -0.00156 -0.02026 -0.00640 0.00301 -0.00717 -0.00045 0.00042 -0.02918 0.00075 -0.00281 0.00033 0.00254 0.00170 -0.00473 -0.00721 -0.00701 -0.08366 -0.04741 0.02272 -0.00382 -0.01712 -0.00647 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -4.2129 -2.1937 0.4772 4.7738 -169.6128 -152.9385 -169.6781 -30.0706 7.6132 6.4608 -5.5363 11.1379 -5.6016 -30.0706 7.6132 6.4608 -97.9876 85.1697 -14.8009 -195.8408 -56.8374 11.1730 -23.4225 -35.8569 30.0521 26.7698 -9322.7315 -12227.1423 -510.6706 -46.1617 304.2855 -1013.2604 458.0624 244.7672 286.2263 -3844.2392 -1636.7332 -2379.2902 134.8158 213.8055 18.4628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.34549999999973 AuxInfo=1/0/N:23,24,15,16,11,12,7,8,9,10,13,14,25,19,21,20,22,17,18,5,6,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:53SSO1O1NN2CCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s1s9;s2s10;s11;s12;s1;s2s17;s5;s3s17s19;s6s19;s4s18s21;s15;s16;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s23;s24;s24;s24;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1451019 0.0973365 0.0618404 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= 294 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 113182 LenC2= 17213 LenP2D= 49336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.21D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 294 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1794.71230471766 -1794.92620756347 -0.213902845809 -1795.11763023294 -0.191422669468 -1792.16768356274 2.949946670195 -1794.95441827666 -2.786734713917 -1795.18661845794 -0.232200181282 -1795.29489811824 -0.108279660302 -1795.35215178839 -0.057253670146 -1795.35528276841 -0.003130980019 -1795.35758421439 -0.002301445981 -1795.35767671997 -0.000092505576 -1795.35769068561 -0.000013965646 -1795.35779020829 -0.000099522682 -1795.35779621631 -0.000006008014 -1795.35779137882 0.000004837483 -1795.35779741829 -0.000006039469 -1795.35779775552 -0.000000337231 -1795.35779777021 -0.000000014688 -1795.35779777057 -0.000000000357 -1795.35779777064 -0.000000000072 -1795.35779777070 -0.000000000056 -1795.35779777070 -0.000000000004 -1795.35779777 22 1.789593524926e+03 -9.061704596808e+03 3.054979008390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65748913e+00 -8.63071880e-01 1.87763966e-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 16 16 8 8 7 7 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 0.009562506 -0.023061390 0.029639696 0.033072495 -0.007466931 -0.005483619 -0.085019402 -0.012247242 0.023443843 0.078385520 0.019761099 -0.032282402 0.020903699 0.000797974 -0.007368835 -0.003090964 0.017952299 -0.002976261 0.002219913 -0.000679877 0.003275002 0.002424394 0.002948616 -0.001049961 -0.004019418 -0.005545230 -0.001728330 0.003954607 -0.005502932 -0.000960758 -0.003348647 0.001406695 -0.003277050 -0.003244620 -0.002744862 0.001721305 -0.021083841 0.001468873 -0.007745946 -0.008949903 -0.020818338 0.007299987 -0.000572471 -0.000515333 -0.000065755 0.000296063 -0.000685514 0.000063834 -0.032470286 0.011948706 0.003943660 0.017206428 0.023610697 -0.011280387 0.007807899 -0.006777869 -0.001243999 0.079965653 0.033393777 -0.026859231 -0.011837589 0.001000342 0.004059986 -0.085221337 -0.000266022 0.029655570 -0.004783518 -0.003708898 -0.001828962 0.001078912 -0.006092015 0.000691507 0.004329217 -0.013999716 0.001219205 0.001087709 -0.000961781 -0.001383145 -0.000717891 0.000394180 0.001278951 -0.000544399 -0.000459274 -0.001791638 0.000849014 0.000132064 0.001504813 -0.000338110 0.001790614 -0.001222616 0.000182725 0.000537007 -0.001159136 -0.001738813 0.000184465 0.000645618 -0.001733388 0.000196575 0.000726574 0.001293925 -0.000916028 -0.001549619 -0.001172957 0.000942344 0.001286556 -0.000895535 -0.000340157 -0.001781912 0.000482113 0.000283084 0.001913007 0.002733023 -0.001784443 -0.000426067 0.005100630 -0.005391903 0.000495198 0.001672065 0.000657205 -0.004220185 0.003784552 0.001485073 0.000832418 0.001265891 0.000158972 -0.000740556 -0.000010352 0.001063367 0.000930040 0.000124459 0.000942003 0.001039789 -0.000769935 0.000606521 -0.001143340 -0.001041335 0.000881181 0.006604286 0.005683666 -0.003595122 -0.001316108 -0.005381758 -0.003295806 -0.002767570 0.004740981 0.002919926 0.003753115 0.000847374 0.001043221 -0.006606744 -0.000028755 -0.006788641 0.001241238 -0.011946665 0.001799941 0.002998638 -0.001093541 0.003338502 -0.000003707 0.085221337 0.015860316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1795.39177373122 -1795.39178170401 -0.000007972795 -1795.39178146003 0.000000243978 -1795.39178171385 -0.000000253815 -1795.39178173139 -0.000000017541 -1795.39178173254 -0.000000001155 -1795.39178173275 -0.000000000209 -1795.39178173282 -0.000000000064 -1795.39178173278 0.000000000036 -1795.39178173 9 1.788175958840e+03 -8.984850980970e+03 3.017332840558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105061 -88.094317 -18.774953 -18.770472 -14.091569 -14.021202 -10.016531 -10.010867 -9.989527 -9.972781 -9.969696 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22740 0.97735 1.00700 1.07115 0.85703 1.79930 1.79740 1.80132 0.21016 0.21068 0.21075 0.71986 0.69235 0.73397 0.52184 0.46946 0.68594 0.74106 1.22730 0.97846 1.00601 1.09255 0.82320 1.79787 1.79151 1.80702 0.21056 0.21118 0.20921 0.69943 0.62165 0.81346 0.51212 0.30695 0.78946 1.13242 0.85922 0.97090 0.84884 1.09338 1.32363 0.99433 0.20500 0.41582 0.34001 1.13247 0.85914 0.98023 0.84130 1.08819 1.33178 0.97875 0.19461 0.39596 0.30921 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0.28938 0.51496 0.27092 0.51507 0.27179 0.51546 0.26482 0.51487 0.27071 0.51492 0.27112 0.51547 0.26508 0.48889 0.17761 0.51141 0.21376 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 S S O O N N 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 0.266031 0.361000 -0.183545 -0.111650 -0.373788 -0.019092 -0.371331 -0.368584 -0.352618 -0.362589 -0.353349 -0.351182 -0.683291 -0.700657 -0.358107 -0.357951 -0.234098 -0.521230 0.179437 0.247398 -0.093497 0.162255 -0.708075 -0.707371 -0.227046 0.192822 0.199132 0.192939 0.196225 0.214361 0.205844 0.219903 0.220278 0.190578 0.193740 0.192633 0.193260 0.254366 0.304897 0.283776 0.277507 0.196667 0.198075 0.197061 0.195719 0.214123 0.213146 0.219721 0.214426 0.213965 0.219444 0.333496 0.274825 0.00000 -14.02120 -10.01653 -10.01087 -9.98953 -9.97278 -9.96970 -9.96274 -9.95645 -9.93257 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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0.211112 0.209849 0.217115 0.211251 0.211127 0.216645 0.340212 0.273082 0.00000 -1.75023488e+00 -1.37189945e+00 -1.03149104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4487 -3.4870 -2.6218 6.2309 -174.7702 -159.6023 -166.1300 -30.6050 3.8368 -12.0619 -7.9361 7.2319 0.7042 -30.6050 3.8368 -12.0619 -122.4919 -6.7949 -105.1047 -199.5089 -99.8812 -38.2843 -29.2471 -13.0180 -95.2309 24.5285 -9209.3758 -12783.4769 -934.1762 -433.1159 173.7147 -1324.0988 -226.3003 171.2770 163.5879 -3968.9687 -1651.8989 -2270.8390 -0.9474 261.5743 -129.8059 0 -1795.3917817 5.602E-9 7.195E-6 -5.9002656,5.3767061,0.5235594,-22.7540647,2.8525399,-8.9677117 C01 [X(C19H28N2O2S2)] -1.7502349 -1.3718995 -1.031491 @ 0.000011566 0.000004501 0.000011931 -0.000013575 0.000023702 -0.000007679 0.000000863 0.000000631 -0.000000441 -0.000019119 -0.000004752 0.000002290 -0.000019709 -0.000000774 -0.000004393 -0.000006553 0.000008440 0.000002767 -0.000008332 -0.000004981 -0.000004350 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0.000001173 0.000002584 -0.000001570 0.000001920 0.000000446 0.000002683 -0.000000613 0.000000236 0.000003185 -0.000001099 0.000005174 0.000004930 0.000001201 0.000001686 0.000005249 -0.000003427 -0.000002274 0.000003927 0.000000737 -0.000001676 0.000004430 0.000000692 0.000000861 -0.000002798 0.000002896 0.000001199 -0.000003258 0.000002032 0.000002604 0.000001538 -0.000001322 0.000002529 0.000000458 0.000000470 0.000004969 -0.000002765 0.000000334 -0.000000532 0.000000711 0.000002740 0.000005872 -0.000000285 0.000004608 -0.000000327 0.000003389 -0.000003545 0.000000089 0.000001416 0.000002475 0.000002649 0.000006874 0.000001107 0.000003503 -0.000000476 0.000001856 -0.000006125 -0.000002803 -0.000003048 352.34549999999973 AuxInfo=1/0/N:23,24,15,16,11,12,7,8,9,10,13,14,25,19,21,20,22,17,18,5,6,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:53SSO1O1NN2CCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s1s9;s2s10;s11;s12;s1;s2s17;s5;s3s17s19;s6s19;s4s18s21;s15;s16;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s23;s24;s24;s24;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000265506 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H28N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.34549999999973 0 1 AuxInfo=1/0/N:23,24,15,16,11,12,7,8,9,10,13,14,25,19,21,20,22,17,18,5,6,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:53SSO1O1NN2CCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s1s9;s2s10;s11;s12;s1;s2s17;s5;s3s17s19;s6s19;s4s18s21;s15;s16;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s23;s24;s24;s24;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29073.inp" -scrdir="/scratch/" chk=000265506-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 000265506 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 32 32 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000059 0.072733 0.023678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2383.9503628820 322 736 322 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H28N2O2S2 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 0 352.34549999999973 AuxInfo=1/0/N:23,24,15,16,11,12,7,8,9,10,13,14,25,19,21,20,22,17,18,5,6,3,4,1,2/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:53SSO1O1NN2CCCCCCCCCCC3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s7;s8;s1s9;s2s10;s11;s12;s1;s2s17;s5;s3s17s19;s6s19;s4s18s21;s15;s16;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s23;s23;s23;s24;s24;s24;s5;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1451019 0.0973365 0.0618404 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= 23005 NPrTT= 113182 LenC2= 17213 LenP2D= 49336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.21D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 294 294 294 294 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1794.76236041362 -1794.20917644594 0.553183967680 -1794.85377903868 -0.644602592735 -1795.20661066717 -0.352831628487 -1795.27741626565 -0.070805598487 -1795.36417528449 -0.086759018839 -1795.38595879491 -0.021783510418 -1795.39098064536 -0.005021850446 -1795.39146867424 -0.000488028883 -1795.39155729672 -0.000088622483 -1795.39157795551 -0.000020658792 -1795.39178860399 -0.000210648474 -1795.39179272453 -0.000004120545 -1795.39178955941 0.000003165123 -1795.39179473023 -0.000005170818 -1795.39179501147 -0.000000281241 -1795.39179504931 -0.000000037844 -1795.39179505039 -0.000000001077 -1795.39179505056 -0.000000000171 -1795.39179505065 -0.000000000091 -1795.39179505061 0.000000000044 -1795.39179505 21 1.788175676498e+03 -8.984849983586e+03 3.017332149155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 600000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.03D+03 3.30D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 8.00D+02 2.96D+00. 159 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 3.13D+00 1.48D-01. 158 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.84D-03 2.72D-03. 86 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.18D-07 4.34D-05. 18 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.95D-11 3.37D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 5.24D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.740 -0.585 325.275 26.224 -24.177 179.962 564.429 74.276 859.710 57.362 -104.311 335.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6983.300S Mon Mar 5 04:49:47 2018 -88.10509 -88.09433 -18.77496 -18.77048 -14.09158 -14.02121 -10.01655 -10.01088 -9.98954 -9.97279 -9.96971 -9.96275 -9.95646 -9.93257 -9.92766 -9.90585 -9.90579 -9.90010 -9.89923 -9.89359 -9.89339 -9.89337 -9.89329 -9.88330 -9.88276 -7.70561 -7.69530 -5.72880 -5.72301 -5.71883 -5.71587 -5.71359 -5.70434 -0.97851 -0.96471 -0.95964 -0.83556 -0.79253 -0.74962 -0.74574 -0.73041 -0.71935 -0.70447 -0.68724 -0.66567 -0.64979 -0.62809 -0.62489 -0.59273 -0.58649 -0.57672 -0.55485 -0.54264 -0.53036 -0.52806 -0.51820 -0.51812 -0.49269 -0.46536 -0.45818 -0.43860 -0.43634 -0.43343 -0.42637 -0.40927 -0.40798 -0.40282 -0.39069 -0.38861 -0.38621 -0.38236 -0.37714 -0.37143 -0.36788 -0.36535 -0.36430 -0.35316 -0.35214 -0.34495 -0.34166 -0.32503 -0.32215 -0.31491 -0.31436 -0.30230 -0.29508 -0.29254 -0.29153 -0.28963 -0.28917 -0.28257 -0.28076 -0.28035 -0.28030 -0.27589 -0.26360 -0.24985 -0.24669 -0.22765 -0.21988 -0.21785 -0.19236 -0.15195 -0.06602 -0.04789 -0.01682 -0.00722 0.00620 0.01364 0.03420 0.04019 0.07719 0.08196 0.08381 0.08629 0.08867 0.08979 0.09412 0.10240 0.10621 0.11408 0.12391 0.13062 0.13361 0.13669 0.13806 0.14113 0.14316 0.14507 0.14744 0.15616 0.15797 0.16527 0.17222 0.17369 0.17486 0.17614 0.17724 0.17994 0.18122 0.18158 0.18697 0.18881 0.19555 0.20228 0.20488 0.20689 0.20849 0.21946 0.22458 0.22912 0.23518 0.23693 0.23960 0.24059 0.24307 0.24561 0.24800 0.25526 0.26463 0.27145 0.27399 0.27454 0.28127 0.28482 0.28643 0.29192 0.29362 0.29866 0.30212 0.30646 0.31188 0.31546 0.32146 0.32410 0.32760 0.33347 0.33441 0.33806 0.34075 0.34570 0.35382 0.35554 0.36603 0.37402 0.37816 0.38856 0.38954 0.39476 0.39883 0.40979 0.42019 0.42124 0.42894 0.43426 0.43673 0.44249 0.44491 0.44763 0.46599 0.46908 0.47423 0.47792 0.48454 0.48883 0.49116 0.49717 0.51554 0.51911 0.52558 0.52707 0.53235 0.54263 0.54510 0.56254 0.56824 0.57690 0.58914 0.61041 0.61637 0.63831 0.64468 0.65101 0.68478 0.70836 0.72419 0.73263 0.75832 0.77557 0.79151 0.79480 0.80319 0.81321 0.83317 0.84183 0.84532 0.85528 0.86731 0.87369 0.88438 0.90500 0.91248 0.92340 0.94244 0.95094 0.96254 0.96550 0.98653 0.98729 0.98919 0.99115 0.99352 0.99841 1.00923 1.01371 1.03577 1.05532 1.06331 1.07642 1.07792 1.08049 1.08090 1.08853 1.09326 1.11395 1.12084 1.12660 1.13650 1.14025 1.14897 1.14931 1.15515 1.16724 1.17584 1.17835 1.18261 1.20264 1.21952 1.22300 1.22802 1.24390 1.33938 1.34535 1.41064 1.45946 1.48356 1.48738 1.65239 1.72426 5.12569 5.14393 5.16123 5.24800 5.28853 5.31060 7.47295 7.53763 22.26849 22.45150 22.48111 22.48407 22.53993 22.55109 22.55730 22.56151 22.60143 22.60561 22.61091 22.63980 22.64105 22.66286 22.66661 22.67232 22.67474 22.67912 22.74875 31.44160 31.52335 41.52513 41.55302 191.73110 191.80046 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 S S O O N N 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 0.222385 0.312963 -0.229711 -0.142006 -0.372738 -0.015002 -0.361479 -0.360437 -0.341198 -0.336071 -0.347763 -0.347774 -0.660842 -0.670336 -0.354944 -0.355393 -0.214573 -0.471551 0.188779 0.246470 -0.088469 0.160707 -0.693882 -0.693173 -0.223392 0.188766 0.196274 0.189127 0.191953 0.213099 0.205768 0.212025 0.219896 0.187639 0.191221 0.191618 0.190623 0.247870 0.310791 0.277650 0.264295 0.194541 0.196507 0.195207 0.194168 0.211124 0.209841 0.217106 0.211226 0.211109 0.216642 0.340219 0.273126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O N N C C C C C C C C C C C C C C C C C C C 0.222385 0.312963 -0.229711 -0.142006 -0.032519 -0.015002 0.023561 0.020643 0.077669 0.095850 0.031096 0.034467 -0.102181 -0.128391 0.036104 0.033982 -0.214573 -0.471551 0.188779 0.246470 -0.088469 0.160707 -0.055810 -0.054196 0.049734 0.00000 -1.50815889e+00 -1.55663571e+00 1.14477389e+00 3.63739793e+02 -5.84679841e-01 3.25274515e+02 2.62238089e+01 -2.41768595e+01 1.79961534e+02 0.0008 0.0014 0.0016 3.4802 4.7743 5.6376 11.2004 14.2770 26.0793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1363 14.2448 25.9960 29.5061 40.5674 47.2262 49.0660 60.2640 67.0123 71.0616 79.6529 101.5788 111.4212 120.9037 126.2999 130.8723 137.1184 142.4007 148.8344 163.4330 171.0299 182.9755 206.3139 223.0545 224.6754 230.3277 267.5156 269.6899 285.8926 306.6183 347.9646 352.0132 357.8484 417.0783 423.2004 434.5022 440.2535 478.4840 487.4437 584.0444 621.5558 655.8543 673.4280 683.3030 726.7856 728.0708 732.6833 742.9211 745.0089 746.8266 755.8205 776.5739 786.0479 787.8545 811.7909 835.8472 850.9862 871.0039 872.6674 889.0273 889.9681 914.4747 971.7608 972.4805 1004.2718 1005.0960 1026.6634 1030.7978 1044.2180 1058.3128 1062.8577 1064.7572 1064.9365 1072.2582 1079.1545 1079.4929 1088.0439 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