Gaussian 09 GINC-KIMIK2031 CBGUSER 000241263 EM64L-G09RevD.01 19-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 330.27359999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,21,20,16,18,17,19,15,12,13,14,5,6,3,8,9,10,7,4,11,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:50ONCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s4;s7;s10;s11s13;s10;s8;s9;s8;s9;s12;s15s20;s16;s17;s18;s19;s22s24;s23s25;s3;s3;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24345.inp" -scrdir="/scratch/" chk=000241263.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 000241263 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 16 14 12 12 12 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 11 48 3 5 6 4 28 29 7 11 8 30 31 9 32 33 10 12 16 18 17 19 13 15 14 20 34 14 35 36 21 37 22 38 23 39 24 40 25 41 21 42 43 26 44 27 45 26 46 27 47 49 50 1.3824 0.9867 1.503 1.5007 1.5026 1.5068 1.1171 1.1161 1.4344 1.3867 1.5102 1.118 1.1116 1.5105 1.1174 1.1116 1.4231 1.4341 1.404 1.4021 1.4038 1.402 1.4297 1.4322 1.4249 1.3708 1.0946 1.3713 1.0905 1.0858 1.3708 1.0888 1.396 1.0917 1.3963 1.0908 1.3985 1.0874 1.3984 1.0876 1.4263 1.0891 1.088 1.3996 1.0884 1.3994 1.0884 1.3977 1.0883 1.3979 1.0885 1.0874 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 5 2 2 2 4 4 28 3 3 7 2 2 2 8 8 30 2 2 2 9 9 32 4 4 10 5 5 16 6 6 17 7 7 13 1 1 4 7 7 20 10 10 14 11 11 13 10 10 21 8 8 22 9 9 23 8 8 24 9 9 25 12 12 21 15 15 20 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 48 5 6 6 4 28 29 28 29 29 7 11 11 8 30 31 30 31 31 9 32 33 32 33 33 10 12 12 16 18 18 17 19 19 13 15 15 4 14 14 20 34 34 14 35 35 13 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 21 42 42 20 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 49 49 25 50 50 111.6599 111.2825 110.2253 110.6944 111.2258 107.5982 112.6416 109.0097 109.8659 106.2968 122.1366 119.878 117.9729 110.0228 108.0307 112.9472 108.319 111.4318 105.8496 109.3767 108.354 113.0896 108.6879 111.2475 105.9101 119.4786 122.1327 118.3886 120.0789 120.2026 119.7067 119.8 120.4708 119.724 119.9429 119.5205 120.5366 116.6283 120.1607 123.2109 120.8209 118.4923 120.6796 120.7193 118.7399 120.5407 118.6674 119.7682 121.5644 120.6115 118.5357 120.8528 120.0634 119.2534 120.6817 120.0614 119.3751 120.5622 119.9795 120.3263 119.6941 119.9689 120.3029 119.7281 120.622 120.7165 118.6614 120.0345 121.118 118.8473 120.1817 119.8927 119.9255 120.1686 119.9043 119.927 120.2409 119.7853 119.9737 120.2425 119.7924 119.9652 119.8274 120.0538 120.1188 119.8342 120.0597 120.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 28 28 29 29 3 3 11 11 3 3 7 7 2 2 30 30 31 31 2 2 32 32 33 33 4 4 12 12 4 4 10 10 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 7 7 15 15 7 7 13 13 1 1 4 4 7 7 34 34 10 10 35 35 10 10 37 37 8 8 38 38 9 9 39 39 8 8 40 40 9 9 41 41 12 12 42 42 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 15 15 15 15 14 14 14 14 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 4 14 4 28 29 4 28 29 8 30 31 8 30 31 9 32 33 9 32 33 7 11 7 11 7 11 10 12 10 12 1 14 1 14 16 18 16 18 16 18 17 19 17 19 17 19 13 15 13 15 20 34 20 34 22 38 22 38 24 40 24 40 23 39 23 39 25 41 25 41 14 35 14 35 21 37 21 37 13 36 13 36 21 42 21 42 11 36 11 36 20 43 20 43 26 44 26 44 27 45 27 45 26 46 26 46 27 47 27 47 15 43 15 43 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 50 177.2614 -2.7465 -63.9426 176.7311 59.9057 172.8492 53.5229 -63.3025 166.7371 48.6751 -68.0504 -70.3235 171.6145 54.889 -73.9773 167.6934 50.602 162.472 44.1428 -72.9487 -66.4316 114.8825 52.049 -126.637 168.1567 -10.5293 -177.6597 2.2261 1.0502 -179.064 -2.2394 177.7688 179.0205 -0.9713 -51.0039 130.2536 66.8799 -111.8627 -177.0784 4.1791 -63.5861 117.2538 54.5347 -124.6254 170.7671 -8.393 -0.5803 179.4329 179.5296 -0.4572 -179.414 1.5558 0.473 -178.5572 -178.7208 1.7237 0.028 -179.5275 178.5438 -1.3136 -0.2035 179.9391 -179.0646 1.345 0.1018 -179.4886 178.9345 -0.9989 -0.2262 179.8404 -0.0228 -179.9688 179.9639 0.0179 0.1181 -179.8858 -179.8687 0.1274 -179.611 0.3506 0.3805 -179.6579 -0.143 179.9473 178.866 -1.0437 0.1372 -179.8237 -179.9177 0.1214 0.2204 -179.8979 -179.7756 0.1061 0.1397 -179.9743 179.6888 -0.4252 0.0734 179.9662 179.6588 -0.4484 0.2123 -179.8381 -179.9294 0.0202 0.1764 -179.8784 -179.8898 0.0554 -0.2106 179.905 179.7008 -0.1835 -0.1317 179.8598 179.9823 -0.0262 -0.124 179.8829 179.9832 -0.0099 -0.0446 179.964 -179.9941 0.0144 -0.001 179.9921 -179.9461 0.047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 300 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 19015 LenP2D= 58704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.01D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00376 0.00587 0.00645 0.00730 0.00909 0.01436 0.01474 0.01527 0.01692 0.01704 0.01750 0.01809 0.01913 0.01942 0.01953 0.01972 0.02048 0.02057 0.02064 0.02070 0.02076 0.02083 0.02087 0.02099 0.02102 0.02103 0.02104 0.02106 0.02111 0.02112 0.02114 0.02114 0.02114 0.02120 0.02122 0.02130 0.02173 0.02221 0.02277 0.02309 0.04867 0.05068 0.05516 0.06388 0.06422 0.06810 0.09719 0.09999 0.10143 0.13108 0.13345 0.13419 0.14893 0.15920 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16536 0.18784 0.19556 0.21950 0.21975 0.21999 0.22000 0.22000 0.22123 0.22384 0.22684 0.23225 0.23348 0.23517 0.23621 0.24353 0.24539 0.24870 0.24985 0.25030 0.26107 0.28513 0.30416 0.31321 0.31487 0.31802 0.31853 0.31912 0.32100 0.32375 0.32458 0.33120 0.33455 0.33921 0.34629 0.34752 0.34778 0.34905 0.34949 0.34974 0.34992 0.35000 0.35009 0.35047 0.35051 0.35094 0.35103 0.35109 0.35192 0.35281 0.37455 0.38587 0.39277 0.40059 0.40880 0.41470 0.41621 0.41638 0.41651 0.41885 0.42459 0.45174 0.45289 0.45506 0.45842 0.45883 0.45975 0.46125 0.46787 0.47662 0.48849 0.49185 0.49833 0.50925 0.51623 RFO step: Lambda=-1.50442882D-07. 1 2 3 0.00223187 0.00000152 0.00000000 0.00000053 0.00000004 0.00000004 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 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 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 2.67094 1.86862 2.82718 2.80934 2.81342 2.87288 2.09130 2.10369 2.72898 2.65424 2.88049 2.09016 2.11358 2.87910 2.09094 2.11569 2.74263 2.71509 2.68239 2.67590 2.68251 2.67594 2.70666 2.70933 2.70515 2.64016 2.06492 2.63072 2.07131 2.07523 2.63771 2.07274 2.66705 2.07161 2.66716 2.07206 2.67420 2.07405 2.67435 2.07381 2.70373 2.07109 2.07021 2.67631 2.07168 2.67622 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2.10373 2.72895 2.65437 2.88051 2.09011 2.11366 2.87908 2.09088 2.11579 2.74251 2.71515 2.68236 2.67598 2.68253 2.67598 2.70671 2.70944 2.70527 2.64015 2.06491 2.63076 2.07132 2.07532 2.63772 2.07278 2.66714 2.07161 2.66723 2.07209 2.67423 2.07409 2.67440 2.07386 2.70389 2.07113 2.07024 2.67631 2.07173 2.67624 2.07165 2.67064 2.07144 2.67036 2.07120 2.07121 2.07105 1.92783 1.97507 1.94445 1.95449 1.98246 1.86056 1.93791 1.90939 1.89966 1.87022 2.12263 2.09821 2.06175 1.96202 1.86404 1.95552 1.90510 1.91516 1.85779 1.97231 1.86145 1.94294 1.90506 1.91152 1.86665 2.09673 2.12625 2.06019 2.09417 2.11418 2.07436 2.09260 2.11758 2.07273 2.07849 2.08951 2.11516 2.05693 2.09443 2.13181 2.11075 2.07823 2.09408 2.10521 2.08068 2.09729 2.09238 2.08932 2.10149 2.10853 2.07211 2.10253 2.10437 2.06904 2.10977 2.10605 2.07294 2.10419 2.10715 2.08446 2.09158 2.10795 2.08342 2.09182 2.10871 2.08904 2.08544 2.08865 2.10192 2.09262 2.09839 2.09235 2.09244 2.09730 2.09297 2.09290 2.09518 2.09307 2.09493 2.09503 2.09314 2.09502 2.08692 2.09844 2.09782 2.08731 2.09801 2.09786 3.12536 -0.02206 -1.05807 3.12101 1.08968 3.00444 0.90033 -1.13100 2.81814 0.72917 -1.29864 -1.24964 2.94456 0.91675 -1.24268 2.94723 0.91701 2.80869 0.71542 -1.31480 -1.21784 1.96128 0.85852 -2.24555 2.89676 -0.20731 -3.10051 0.03487 0.00431 3.13969 -0.04627 3.10128 3.13156 -0.00408 -0.86634 2.30881 1.19860 -1.90944 -3.05494 0.12021 -1.06420 2.10235 1.00387 -2.11276 3.04210 -0.07453 -0.00206 3.13169 -3.13768 -0.00392 -3.12685 0.03152 0.00865 -3.11616 -3.10489 0.03974 0.00390 -3.13465 3.10404 -0.03811 -0.00437 3.13666 -3.11715 0.02284 0.00012 3.14011 3.11798 -0.02407 0.00107 -3.14098 -0.00058 3.14021 -3.13421 0.00657 -0.00159 -3.14043 3.13199 -0.00684 -3.13400 0.00714 0.00151 -3.14053 -0.00791 3.13519 3.11675 -0.02333 0.00089 -3.14025 -3.13988 0.00216 0.00257 -3.13913 3.14135 -0.00035 -0.00125 3.13586 3.13724 -0.00884 -0.00142 3.13419 -3.14138 -0.00576 0.00218 3.13932 -3.13886 -0.00171 -0.00097 3.13882 3.14108 -0.00231 0.00217 -3.13931 -3.14093 0.00077 -0.00101 -3.14099 -3.13812 0.00508 0.00153 -3.14128 -3.13409 0.00629 0.00055 3.14054 -3.13659 0.00339 -0.00034 -3.14072 -3.14013 0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.009220 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.994727e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 11 48 3 5 6 4 28 29 7 11 8 30 31 9 32 33 10 12 16 18 17 19 13 15 14 20 34 14 35 36 21 37 22 38 23 39 24 40 25 41 21 42 43 26 44 27 45 26 46 27 47 49 50 1.4134 0.9888 1.4961 1.4866 1.4888 1.5203 1.1067 1.1132 1.4441 1.4046 1.5243 1.1061 1.1185 1.5236 1.1065 1.1196 1.4513 1.4368 1.4195 1.416 1.4195 1.416 1.4323 1.4337 1.4315 1.3971 1.0927 1.3921 1.0961 1.0982 1.3958 1.0968 1.4113 1.0962 1.4114 1.0965 1.4151 1.0975 1.4152 1.0974 1.4308 1.096 1.0955 1.4162 1.0963 1.4162 1.0962 1.4132 1.0961 1.4131 1.096 1.096 1.0959 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 3 3 5 2 2 2 4 4 28 3 3 7 2 2 2 8 8 30 2 2 2 9 9 32 4 4 10 5 5 16 6 6 17 7 7 13 1 1 4 7 7 20 10 10 14 11 11 13 10 10 21 8 8 22 9 9 23 8 8 24 9 9 25 12 12 21 15 15 20 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 48 5 6 6 4 28 29 28 29 29 7 11 11 8 30 31 30 31 31 9 32 33 32 33 33 10 12 12 16 18 18 17 19 19 13 15 15 4 14 14 20 34 34 14 35 35 13 36 36 21 37 37 22 38 38 23 39 39 24 40 40 25 41 41 21 42 42 20 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 49 49 25 50 50 110.4446 113.1654 111.4174 112.0001 113.5786 106.6083 111.0416 109.3998 108.8419 107.1513 121.6249 120.2131 118.1284 112.4075 106.8027 112.0516 109.1576 109.7313 106.4375 112.9893 106.6609 111.3303 109.1572 109.5254 106.9427 120.1303 121.83 118.0387 119.9861 121.1351 118.8521 119.8905 121.3361 118.7589 119.0868 119.7175 121.1942 117.8422 120.0055 122.1514 120.9387 119.0806 119.9735 120.6233 119.2195 120.1572 119.8794 119.722 120.3986 120.8125 118.7309 120.4564 120.5692 118.5509 120.8797 120.6671 118.7726 120.5602 120.7318 119.4303 119.8379 120.7769 119.3698 119.8533 120.8192 119.6835 119.4973 119.6717 120.4207 119.9076 120.2299 119.8824 119.8872 120.1664 119.9182 119.9145 120.044 119.9241 120.0315 120.0356 119.9287 120.0357 119.5726 120.2321 120.1953 119.595 120.2077 120.1973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 48 48 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 28 28 29 29 3 3 11 11 3 3 7 7 2 2 30 30 31 31 2 2 32 32 33 33 4 4 12 12 4 4 10 10 5 5 18 18 5 5 16 16 6 6 19 19 6 6 17 17 7 7 15 15 7 7 13 13 1 1 4 4 7 7 34 34 10 10 35 35 10 10 37 37 8 8 38 38 9 9 39 39 8 8 40 40 9 9 41 41 12 12 42 42 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 15 15 15 15 14 14 14 14 20 20 20 20 14 14 14 14 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 4 14 4 28 29 4 28 29 8 30 31 8 30 31 9 32 33 9 32 33 7 11 7 11 7 11 10 12 10 12 1 14 1 14 16 18 16 18 16 18 17 19 17 19 17 19 13 15 13 15 20 34 20 34 22 38 22 38 24 40 24 40 23 39 23 39 25 41 25 41 14 35 14 35 21 37 21 37 13 36 13 36 21 42 21 42 11 36 11 36 20 43 20 43 26 44 26 44 27 45 27 45 26 46 26 46 27 47 27 47 15 43 15 43 24 49 24 49 25 50 25 50 22 49 22 49 23 50 23 179.006 -1.335 -60.659 178.7856 62.3965 172.0747 51.5193 -64.8698 161.5243 41.8342 -74.3489 -71.516 168.7939 52.6109 -71.1181 168.944 52.6219 160.9858 41.0479 -75.2742 -69.8071 112.341 49.1616 -128.6903 165.9386 -11.9133 -177.6331 1.9964 0.262 179.8915 -2.6617 177.6871 179.4123 -0.2389 -49.7014 132.1992 68.6099 -109.4895 -175.1044 6.7963 -61.0681 120.3328 57.4272 -121.1719 174.204 -4.3951 -0.1325 179.4196 -179.7759 -0.2238 -179.1434 1.8289 0.4935 -178.5341 -177.9083 2.2681 0.2343 -179.5893 177.8626 -2.1585 -0.2578 179.7211 -178.6211 1.2987 0.014 179.9338 178.6727 -1.3477 0.0581 -179.9623 -0.0297 179.9193 -179.5749 0.374 -0.0909 -179.9366 179.4516 -0.3941 -179.5628 0.4154 0.0811 -179.9407 -0.4509 179.6382 178.5682 -1.3428 0.0578 -179.9202 -179.8906 0.1313 0.1467 -179.858 179.9897 -0.015 -0.0797 179.6635 179.7398 -0.5171 -0.0884 179.5722 -180.0067 -0.3462 0.1265 179.8705 -179.8523 -0.1083 -0.0561 179.8437 179.9644 -0.1357 0.1234 -179.8719 -179.9655 0.0392 -0.0554 -179.9623 -179.7985 0.2946 0.0902 -179.9779 -179.5704 0.3616 0.0323 179.9393 -179.7114 0.1956 -0.0185 -179.9505 -179.9182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.27359999999976 AuxInfo=1/0/N:26,27,22,24,23,25,21,20,16,18,17,19,15,12,13,14,5,6,3,8,9,10,7,4,11,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:50ONCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s4;s7;s10;s11s13;s10;s8;s9;s8;s9;s12;s15s20;s16;s17;s18;s19;s22s24;s23s25;s3;s3;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752684 0.000000 2.758217 1.503020 0.000000 2.356294 2.483820 1.506790 0.000000 3.585988 1.500734 2.479660 2.987934 0.000000 4.785478 1.502600 2.465445 3.805972 2.470581 0.000000 3.666028 3.161612 2.574358 1.434398 3.777470 4.496637 0.000000 5.038581 2.466729 3.796547 4.243127 1.510160 3.023631 4.686605 0.000000 5.709218 2.458765 3.045905 4.322233 3.773364 1.510513 4.696378 4.199837 0.000000 4.167445 4.478922 3.865598 2.468135 4.824277 5.876662 1.423088 5.653377 6.113632 0.000000 1.382382 3.513299 2.504985 1.386663 3.547016 4.804284 2.417902 4.886148 5.524595 2.785243 0.000000 4.866185 3.181503 2.999720 2.510466 4.119678 4.255140 1.434113 4.722782 4.070399 2.454082 3.749344 0.000000 3.669566 5.124063 4.348016 2.842595 5.184787 6.562335 2.469848 6.155756 7.019157 1.429666 2.405307 3.767821 0.000000 2.433252 4.752484 3.841132 2.473398 4.661399 6.130502 2.840990 5.833799 6.787668 2.434598 1.424919 4.274059 1.371273 0.000000 5.599615 5.479919 5.040698 3.776264 5.897734 6.812354 2.466787 6.490275 6.846333 1.432230 4.217464 2.810705 2.485149 3.739950 0.000000 5.843172 2.957777 4.297204 4.534408 2.525292 3.595131 4.539222 1.403995 4.359664 5.420307 5.374214 4.264485 6.162801 6.153167 5.969689 0.000000 6.543627 3.046811 3.811793 4.770642 4.301162 2.521877 4.732799 4.382691 1.403785 6.067976 6.098162 3.744675 7.177296 7.202779 6.526711 4.084916 0.000000 5.858640 3.621322 4.917246 5.472608 2.525235 3.793109 6.043017 1.402099 5.068084 6.970847 5.948673 6.120589 7.346896 6.899261 7.834917 2.426550 5.350249 0.000000 6.134964 3.526561 3.628313 4.970579 4.862700 2.528860 5.441588 5.478987 1.402017 6.841202 6.084201 4.881523 7.685394 7.378357 7.602397 5.745369 2.426510 6.266713 0.000000 6.082819 4.449306 4.370195 3.758619 5.298753 5.448291 2.439293 5.671195 5.091531 2.814057 4.856819 1.370780 4.243716 5.083154 2.422989 4.931896 4.454568 7.060890 5.886071 0.000000 6.399097 5.471367 5.240406 4.266241 6.096224 6.639430 2.832090 6.501429 6.428492 2.435159 5.052237 2.430074 3.738226 4.869325 1.370833 5.763632 5.861730 7.877480 7.204360 1.426324 0.000000 7.188852 4.286106 5.672398 5.912097 3.808599 4.678221 5.806072 2.425669 5.325396 6.583175 6.728125 5.400214 7.350637 7.424082 6.952835 1.396028 4.853057 2.798187 6.720408 5.842699 6.626489 0.000000 7.613943 4.341456 4.858879 5.727353 5.663233 3.806712 5.501640 5.749978 2.425699 6.757271 7.089768 4.328648 7.968563 8.122195 7.017687 5.319943 1.396300 6.710273 2.798398 4.744619 6.164318 5.956694 0.000000 7.202585 4.769234 6.156385 6.658494 3.809844 4.834672 7.042583 2.425117 5.921114 7.906285 7.195094 6.957535 8.366061 8.052131 8.603999 2.796681 5.957706 1.398474 7.173592 7.721372 8.525239 2.420447 7.225469 0.000000 7.269221 4.691443 4.718898 5.897006 6.101315 3.812231 6.122954 6.622912 2.424831 7.460205 7.080455 5.342296 8.430682 8.280681 8.027784 6.678174 2.796590 7.460714 1.398375 6.107189 7.451627 7.553162 2.420524 8.254958 0.000000 7.784096 5.040096 6.475756 6.846858 4.312988 5.210209 6.945652 2.803033 6.035344 7.741833 7.533426 6.656234 8.370938 8.285169 8.219882 2.423326 5.743589 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3.411404 2.601414 2.814145 4.583595 2.638758 4.192073 3.298343 2.839597 4.866966 4.522274 5.190635 4.880599 3.340457 5.774373 3.055619 4.160347 5.185611 6.225991 4.205439 6.953604 3.984617 7.149831 4.481345 0.000000 2.317320 2.161827 1.113227 2.154907 2.790161 2.779962 3.476982 4.263339 3.592272 4.652771 2.602155 4.071704 4.845273 4.026636 5.932920 5.025358 4.600609 5.214926 3.994606 5.463430 6.270688 6.411837 5.685625 6.565763 5.209304 7.080233 5.946990 1.786224 0.000000 3.050996 2.093834 2.564837 2.506835 1.106064 3.388662 3.294235 2.157171 4.596229 4.145381 2.819639 3.949509 4.326478 3.770613 5.287648 2.899830 5.037760 3.204230 5.682253 5.113492 5.696541 4.203010 6.368483 4.422696 6.893686 4.827021 7.191036 3.598853 2.899055 0.000000 3.511612 2.170154 2.902181 3.610269 1.118458 2.704603 4.677903 2.173834 4.198743 5.731468 3.895995 5.144894 5.885308 5.099117 6.917817 3.466729 5.001339 2.642263 5.125298 6.419149 7.215917 4.631659 6.385924 4.055035 6.487352 4.870621 7.028411 3.848507 2.760459 1.781697 0.000000 5.542489 2.094135 3.390413 4.612571 2.530460 1.106477 5.239405 2.598960 2.156831 6.594036 5.565725 4.939145 7.274110 6.843710 7.468085 3.200181 2.819787 3.165060 3.277888 6.053381 7.246983 4.118933 4.151848 4.095401 4.480156 4.503592 4.832931 3.649098 3.701440 3.594857 2.740425 0.000000 4.630367 2.163921 2.688664 4.160918 2.876399 1.119576 5.128171 3.728405 2.171372 6.510717 4.940080 5.100245 7.005261 6.348458 7.579257 4.568773 3.463932 4.323945 2.640104 6.395687 7.538312 5.701576 4.628634 5.511014 4.051920 6.109740 4.866848 2.864703 2.534898 3.766667 2.676475 1.788783 0.000000 5.064045 2.658575 2.622006 2.743226 3.830617 3.423191 2.187333 4.403159 3.119297 3.467223 4.135253 1.092707 4.666978 4.932214 3.930030 3.999856 2.758047 5.781581 4.033185 2.161328 3.448523 5.152573 3.469101 6.636527 4.552285 6.375420 4.316145 2.273988 3.714654 3.885692 4.744473 4.069213 4.271139 0.000000 4.622156 6.275474 5.487790 3.968615 6.270656 7.708099 3.477744 7.120277 8.205637 2.187614 3.441707 4.660623 1.096089 2.161605 2.723354 7.033452 8.279935 8.273439 8.952992 4.906062 4.113981 8.106557 9.077752 9.207378 9.697984 9.135854 9.758161 5.941190 5.916763 5.274714 6.872955 8.327465 8.095961 5.619426 0.000000 2.696372 5.661410 4.730003 3.465375 5.422203 6.992117 3.945840 6.572775 7.797989 3.452503 2.194072 5.381869 2.165898 1.098164 4.659874 6.990703 8.284006 7.513896 8.417970 6.188127 5.893539 8.213271 9.284391 8.666869 9.406250 8.982211 9.808474 5.431385 4.688541 4.443335 5.633446 7.644430 7.057346 6.012806 2.498451 0.000000 6.291445 6.597597 6.050255 4.690005 6.891415 7.937494 3.481829 7.434371 8.071857 2.184136 4.898482 3.934344 2.715627 4.102460 1.096845 6.887070 7.732044 8.730584 8.889802 3.444709 2.168741 7.769476 8.259506 9.446825 9.354770 9.019720 9.062869 6.206350 6.829403 6.081610 7.768882 8.495615 8.593613 5.026840 2.480493 4.809795 0.000000 5.632867 2.759437 3.847941 3.922091 2.729083 3.627413 3.689122 2.168879 4.170719 4.589097 4.920177 3.292799 5.480904 5.624387 5.052016 1.096247 3.747412 3.428340 5.558411 3.919065 4.774260 2.186730 4.907255 3.920428 6.403103 3.450374 6.134204 4.297172 4.739694 2.881447 3.806240 3.451596 4.619345 3.058505 6.324938 6.546598 5.958193 0.000000 6.607945 2.945772 3.923588 4.712444 3.943556 2.730478 4.560801 3.797085 2.171567 5.841368 6.040952 3.559724 6.964099 7.052087 6.233846 3.261572 1.096486 4.844714 3.429354 4.193252 5.550820 3.992074 2.183586 5.368152 3.919762 5.007736 3.447915 3.685088 4.802283 4.581958 4.751854 2.735957 3.808761 2.608444 7.930797 8.069012 7.301365 2.800777 0.000000 5.714657 3.966829 5.117869 5.751356 2.765865 4.078472 6.554399 2.176467 5.490649 7.505536 6.048436 6.803814 7.709108 7.055311 8.509177 3.436181 6.025592 1.097538 6.548711 7.882818 8.682194 3.918189 7.408603 2.180070 7.844737 3.443015 8.222239 5.961666 5.107897 3.420878 2.378505 3.406856 4.197346 6.356905 8.593858 7.517761 9.312890 4.332704 5.540434 0.000000 6.010197 3.850954 3.808044 5.260197 5.027932 2.768304 5.990089 5.852659 2.175731 7.401584 6.188446 5.660859 8.062870 7.549059 8.306319 6.365270 3.434895 6.560682 1.097415 6.795175 8.054256 7.442345 3.918249 7.613979 2.180206 8.012949 3.442866 3.224310 3.728002 5.777962 4.993434 3.538865 2.377326 4.713963 9.143457 8.319624 9.357004 6.152937 4.334204 6.521338 0.000000 7.086622 5.019380 5.025531 4.675972 5.953933 5.751103 3.456358 6.156549 5.203107 3.934449 5.886400 2.160926 5.366683 6.186027 3.431826 5.261543 4.294769 7.518185 6.023526 1.095974 2.189151 6.003642 4.374614 8.059849 6.083570 7.399470 5.333392 4.644936 6.115511 5.829516 6.988170 6.197788 6.689143 2.485868 5.984322 7.266835 4.345485 4.185578 3.946222 8.294719 6.874784 0.000000 7.577840 6.598447 6.346928 5.408246 7.208833 7.670951 3.964237 7.476180 7.409193 3.455989 6.187376 3.445436 4.661303 5.890312 2.167248 6.587398 6.677245 8.830002 8.235309 2.193217 1.095507 7.272500 6.875109 9.356941 8.399194 8.662756 7.764096 6.197800 7.350420 6.711021 8.240455 8.143474 8.527694 4.345002 4.818892 6.819431 2.506492 5.530541 6.232371 9.594403 8.951616 2.516616 0.000000 7.958617 5.045955 6.307868 6.418714 4.724563 5.506178 6.078816 3.449644 5.946417 6.746493 7.312014 5.533928 7.619325 7.874707 6.896159 2.176113 5.241347 3.916933 7.347412 5.732847 6.435409 1.096286 6.171686 3.438891 8.043279 2.180572 7.535422 6.718361 7.126346 4.980626 5.599524 4.895267 6.493501 5.305092 8.298867 8.715250 7.643615 2.520204 4.159543 5.014470 8.029931 5.687390 6.883446 0.000000 8.503603 5.151867 5.696835 6.432874 6.362917 4.723384 6.010732 6.311545 3.450799 7.174521 7.833286 4.701378 8.467490 8.754277 7.233635 5.660490 2.176516 7.310565 3.917061 4.828215 6.208999 6.156104 1.096248 7.704829 3.439067 7.184630 2.180791 5.024461 6.556903 6.931953 7.119294 4.900946 5.596073 3.834485 9.361197 9.823370 8.268922 5.069988 2.515683 7.986244 5.014474 4.099039 6.605236 6.012864 0.000000 8.009804 5.789272 7.147708 7.671473 4.739591 5.804183 8.143278 3.450917 6.929176 8.990928 8.110675 8.130321 9.352832 8.951752 9.723272 3.920394 7.049134 2.179839 8.113542 8.928937 9.701508 3.440209 8.297974 1.096134 9.224764 2.179252 9.309869 7.881739 7.367728 5.307326 4.735325 4.854120 6.188258 7.694195 10.138077 9.464707 10.477814 5.016518 6.335872 2.508013 8.304428 9.150030 10.440603 4.347058 8.615745 0.000000 8.036551 5.713294 5.609196 6.836120 7.082235 4.741568 7.150249 7.724233 3.451305 8.487442 7.937836 6.437235 9.384368 9.150022 9.076850 7.870823 3.919315 8.545006 2.179858 7.203542 8.519604 8.799137 3.440175 9.411004 1.096011 9.530631 2.179071 4.687391 5.805167 7.769565 7.277225 5.389810 4.732300 5.485897 10.401056 10.020033 10.125996 7.466045 5.015748 8.693924 2.508303 6.965207 9.214786 9.134357 4.347119 10.154055 0.000000 0.988831 4.746272 3.815169 3.245507 4.441523 5.790737 4.429979 5.818068 6.792923 4.685764 1.987932 5.728689 3.879311 2.494526 6.100419 6.642699 7.620896 6.556165 7.259613 6.895721 7.062452 7.949188 8.732423 7.880651 8.420832 8.501703 9.096779 4.641275 3.273924 3.757236 4.234006 6.455716 5.538998 5.962120 4.594825 2.298445 6.566293 6.424489 7.567408 6.280850 6.917803 7.861329 8.114387 8.676476 9.472465 8.563876 8.950180 0.000000 8.923647 6.202024 7.615612 7.938557 5.466009 6.373243 7.962667 3.942299 7.120971 8.690394 8.622342 7.638738 9.321779 9.293626 9.066404 3.445048 6.733613 3.444333 8.454981 8.072106 8.786690 2.184052 7.779908 2.180909 9.315657 1.096014 9.019488 8.187406 8.170340 5.899215 5.946440 5.460079 7.118406 7.290333 10.019842 9.971505 9.783376 4.358499 5.787943 4.349495 8.947744 8.096594 9.312932 2.514369 7.776423 2.513020 10.351521 9.560213 0.000000 9.099190 6.211034 6.365239 7.325804 7.606780 5.466254 7.163184 7.909245 3.943012 8.393158 8.639359 6.042210 9.565219 9.677144 8.608146 7.602363 3.444261 8.850806 3.444159 6.362723 7.710422 8.292351 2.183676 9.454181 2.180735 9.199994 1.095927 5.427330 6.952490 8.234406 8.120887 5.905711 5.942312 5.135744 10.501472 10.684424 9.643342 7.052324 4.355225 9.292082 4.349409 5.770047 8.165440 8.327303 2.514310 10.289355 2.512880 10.058247 9.872203 0.000000 0.1898105 0.1563968 0.1222157 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= 302 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 21736 NPrTT= 111321 LenC2= 18887 LenP2D= 58125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.15D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 303 303 304 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1094.55149803922 -1094.69371243443 -0.142214395214 -1094.90631625524 -0.212603820809 -1094.91491611673 -0.008599861488 -1094.94008328550 -0.025167168772 -1094.94125438665 -0.001171101143 -1094.94134450740 -0.000090120755 -1094.94138145823 -0.000036950828 -1094.94136440827 0.000017049964 -1094.94138217317 -0.000017764900 -1094.94137824067 0.000003932499 -1094.94138306853 -0.000004827867 -1094.94138321065 -0.000000142117 -1094.94138321251 -0.000000001860 -1094.94138321266 -0.000000000145 -1094.94138321269 -0.000000000030 -1094.94138321 16 1.090204067213e+03 -7.212561740188e+03 2.694255091828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. 3.85926524e-01 5.40476475e-01 5.97948631e-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 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008830485 0.004641481 0.021748002 -0.006810936 0.004629812 0.015887321 0.000069413 -0.009601027 -0.002475606 -0.000270892 -0.005361585 -0.004809130 0.011783624 0.000790189 -0.006119309 -0.003622591 0.005733172 -0.011051357 -0.009093401 -0.007285050 0.003156845 0.004200255 0.000737028 0.011902068 -0.005910468 0.007029088 0.009702509 0.012247180 0.009230469 -0.006443148 0.006262348 0.003510649 -0.001445714 -0.012932843 -0.002805356 0.017931496 0.008206707 -0.000687449 -0.013560215 -0.007111085 -0.002455948 0.007021703 0.004754771 0.011423355 0.011261126 0.007754122 -0.003375896 -0.002517452 -0.001237297 0.005421896 -0.004696662 -0.001070230 0.001082714 0.002463616 -0.000540975 -0.000319049 0.002890870 0.007161786 -0.002778600 -0.015348489 -0.003589489 -0.011221504 -0.013059532 0.002592914 -0.001970869 -0.009015873 0.000559077 -0.000268612 -0.010088809 -0.009940797 0.004534811 0.002218207 0.002373199 -0.009323659 0.006316274 -0.007078236 0.002221110 -0.006992217 0.002477228 -0.009218122 -0.003080941 -0.003215373 0.005156133 -0.001033547 -0.001695691 0.001026270 -0.003590037 -0.002818877 -0.006773178 0.001312882 -0.002270521 -0.001477457 0.002308685 0.007287656 0.001194674 0.001453301 0.002845640 0.000369608 0.003753024 0.001339898 0.000893951 -0.000862079 0.002987877 0.002194498 -0.001086972 0.002799979 0.005863741 0.004857274 0.004158175 0.003165118 -0.001358726 0.002692469 -0.000994585 0.000331144 -0.001043340 0.002977934 -0.001423363 -0.000327769 0.000550147 0.006406833 -0.000849092 0.001943523 0.005926177 -0.002142881 -0.003672596 -0.002192186 0.003014661 0.000259952 -0.004545770 0.001137106 -0.000724045 -0.005204064 0.000129072 -0.000848474 -0.005302716 -0.005076161 0.001957368 0.001027013 0.001179355 -0.004282062 0.002964700 0.000179739 0.000913379 0.000618174 -0.004145929 0.001187477 -0.004094839 0.001431111 -0.005194424 -0.002060494 0.021748002 0.006000030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.95081415932 -1094.95080120658 0.000012952736 -1094.95080378151 -0.000002574931 -1094.95090064597 -0.000096864461 -1094.95091478583 -0.000014139855 -1094.95091388079 0.000000905038 -1094.95091493888 -0.000001058088 -1094.95091494631 -0.000000007429 -1094.95091494713 -0.000000000819 -1094.95091494712 0.000000000004 -1094.95091494722 -0.000000000101 -1094.95091495 11 1.089193923370e+03 -7.151772329453e+03 2.664382376628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. (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 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15.955751 15.955462 15.955009 15.955976 15.956161 15.955921 15.955007 15.954322 15.953053 15.954241 2.572667 1.694271 1.512177 1.486996 1.504277 1.565545 1.565344 1.540584 1.622113 1.605358 1.703450 1.605432 1.651597 1.581211 1.567176 1.520547 1.678639 1.487296 1.427488 1.437261 1.444055 1.469261 1.495333 1.563763 1.152649 1.016847 1.242325 1.162170 1.248402 1.362243 1.254828 1.279608 1.303987 1.293716 1.325102 1.314075 1.277404 1.498259 1.204723 1.260372 1.213831 1.253012 1.335208 1.298345 1.340927 1.385588 1.326462 1.287030 1.234130 1.090702 1.793271 1.096298 1.565554 1.391462 1.427053 1.397384 1.443778 1.517874 1.291134 1.220351 1.134971 1.153908 1.152669 1.339693 1.215483 1.459182 1.689927 1.426701 1.407528 1.494553 1.399106 1.387255 1.435497 1.462515 1.482029 1.703790 1.197496 1.496414 1.531791 1.176943 1.542578 1.303350 1.260918 1.303423 1.319536 1.176905 1.226924 1.441974 1.216422 1.160582 1.343835 1.243149 1.331066 1.378815 1.257072 1.274609 1.231020 1.333657 1.452844 1.356640 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2.496914 2.854035 2.769946 2.848680 2.936228 2.920813 2.875611 2.868002 2.813707 2.901643 2.868390 2.953852 2.887442 2.949301 2.911968 2.961664 2.935358 2.960651 2.824585 2.996746 2.910729 2.871550 2.737511 2.786070 2.778997 2.767406 2.664368 2.809576 2.694969 2.594722 2.754252 2.642266 2.650111 2.889102 2.796421 3.029452 2.939524 2.753190 2.898362 3.030585 2.757248 2.870529 2.790515 2.944454 2.915892 2.923715 3.022819 2.966901 3.300392 3.474270 5.102988 57.407932 57.407173 57.407297 57.406671 57.409870 57.410014 57.406000 57.406077 57.402655 57.400007 57.403690 57.406226 57.401562 57.390581 57.400098 57.393478 57.398527 57.399310 57.398363 57.399925 57.395999 57.391315 57.381804 57.384153 57.382260 80.072452 105.844536 1.089193923370D+03 PT7391.200S 2018-01-19T12:37:33.000+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 49 50 O N C C C C C C C C C C C C C C C C C C C C C C 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85944 0.94657 0.90147 1.22524 1.18671 1.04263 0.46155 0.39505 0.29218 1.15946 0.83080 0.83244 0.77365 0.90194 0.89396 1.19536 0.07069 0.06330 0.41346 1.17426 0.81407 0.72311 0.71999 0.80934 0.93099 0.91476 0.04406 0.17614 0.23363 1.17431 0.81382 0.74646 0.41093 0.86214 0.85412 0.88966 0.04537 0.06414 -0.09291 1.17429 0.81407 0.72734 0.70375 0.92134 0.81899 0.90938 0.16474 0.09411 0.16693 1.17429 0.81407 0.72711 0.70852 0.87668 0.84576 0.92590 0.15476 0.05585 0.23386 1.17436 0.81370 0.75105 0.50531 0.84884 0.85701 0.89482 -0.01000 0.00252 -0.03070 1.17442 0.81394 0.75762 0.39814 0.88448 0.78454 0.90731 -0.12642 0.15710 -0.21641 1.17442 0.81394 0.75802 0.39190 0.76275 0.89990 0.91401 0.20476 -0.14554 -0.24722 1.17433 0.81381 0.75261 0.44617 0.85742 0.85789 0.89945 -0.12272 -0.06313 -0.05316 1.17445 0.81384 0.76826 0.38641 0.85655 0.90243 0.77026 0.08818 0.07885 0.04442 1.17436 0.81385 0.75294 0.58061 0.87458 0.85451 0.88978 0.19057 0.18904 0.05347 1.17438 0.81397 0.75235 0.56660 0.86100 0.85663 0.89419 0.20686 0.16589 0.16948 1.17432 0.81409 0.74309 0.54814 0.85702 0.86506 0.91349 0.14780 0.18401 0.17628 1.17438 0.81399 0.75169 0.55977 0.85926 0.86550 0.88831 0.21354 0.21272 0.10882 1.17439 0.81397 0.75302 0.55928 0.91613 0.78381 0.91158 0.19540 0.22356 0.02691 1.17439 0.81398 0.75267 0.55687 0.76211 0.92790 0.92200 0.23359 0.11692 0.11067 1.17440 0.81405 0.75110 0.55672 0.89082 0.78771 0.93251 0.10926 0.23058 0.21611 1.17440 0.81405 0.75204 0.55503 0.76662 0.90915 0.93363 0.24823 0.07510 0.21841 1.17441 0.81409 0.75339 0.53703 0.84342 0.85673 0.90529 0.10407 0.17348 0.11116 1.17440 0.81415 0.75272 0.53569 0.84880 0.85059 0.90895 0.12501 0.08578 0.15583 1.17442 0.81413 0.75445 0.52677 0.88888 0.77817 0.93702 0.00312 0.20743 0.15216 1.17442 0.81413 0.75447 0.52718 0.76059 0.90715 0.93654 0.24152 -0.02583 0.14890 1.17442 0.81415 0.75526 0.51890 0.90620 0.78343 0.91283 0.16492 0.23409 -0.04125 1.17442 0.81415 0.75542 0.52093 0.76162 0.91949 0.92133 0.23948 0.10624 0.01349 1.17442 0.81417 0.75474 0.53555 0.89680 0.78284 0.92239 0.08664 0.21415 0.06297 1.17442 0.81417 0.75510 0.53523 0.76410 0.92433 0.91322 0.24187 0.12109 -0.00455 0.51292 0.24870 0.51085 0.24063 0.51219 0.24337 0.51248 0.29180 0.51186 0.24641 0.51227 0.29487 0.51514 0.19272 0.51551 0.24620 0.51351 0.27140 0.51653 0.24505 0.51293 0.22401 0.51453 0.22602 0.51648 0.25054 0.51618 0.24949 0.51633 0.25713 0.51629 0.25724 0.51651 0.25904 0.51639 0.25898 0.51645 0.26084 0.51623 0.26005 0.48463 0.15864 0.51622 0.25857 0.51609 0.25735 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 O N C C C C C C 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 -0.443154 -0.135072 -0.540350 0.231960 -0.494939 -0.516814 0.193092 0.465286 0.473063 0.437333 0.116346 -0.373700 -0.461358 -0.423312 -0.447993 -0.358050 -0.371102 -0.463243 -0.446658 -0.273055 -0.251917 -0.236551 -0.239073 -0.222949 -0.226571 -0.244671 -0.238973 0.238383 0.248519 0.244446 0.195718 0.241724 0.192862 0.292133 0.238289 0.215089 0.238426 0.263058 0.259446 0.232981 0.234326 0.226538 0.226471 0.224458 0.224630 0.222710 0.223721 0.356726 0.225205 0.226565 0.00000 4.55555422e-01 5.22883504e-01 4.82024997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1579 1.3290 1.2252 2.1467 -152.2653 -147.6185 -139.9530 5.9947 0.6061 9.4728 -5.6531 -1.0062 6.6593 5.9947 0.6061 9.4728 16.5102 -33.0855 -1.7339 44.9416 88.3349 -7.5345 19.0493 16.6063 36.3381 25.4703 -6007.2902 -4935.9131 -2268.0917 -292.2442 -165.9246 -196.1810 152.1854 -65.9825 157.2401 -1830.7061 -1288.6069 -1102.4244 22.3393 26.1449 -26.0243 0 -1094.9509149 5.334E-9 2.557E-5 -4.202917,-0.7481034,4.9510204,4.4569458,0.4506512,7.0427821 C01 [X(C25H23N1O1)] 0.4555554 0.5228835 0.482025 @ 0.000065164 0.000010196 -0.000019845 -0.000000538 -0.000018532 -0.000080037 0.000093887 -0.000022576 0.000031298 -0.000011548 -0.000025870 -0.000054816 -0.000003338 0.000068061 -0.000015253 -0.000061225 -0.000045921 0.000010314 0.000042619 0.000027375 0.000023459 0.000029766 -0.000028870 0.000001492 -0.000012558 0.000043292 -0.000011332 -0.000054688 -0.000029384 0.000028524 -0.000066201 0.000017912 0.000099782 -0.000024332 -0.000020195 -0.000033224 0.000030809 0.000018608 0.000008523 0.000018987 -0.000027227 -0.000052274 0.000009927 -0.000011109 -0.000042766 0.000005555 0.000001676 0.000026779 0.000007999 -0.000000731 0.000014510 -0.000011293 0.000028270 -0.000007188 -0.000021124 -0.000003111 0.000000723 -0.000046823 -0.000015922 0.000036957 0.000043144 0.000033607 -0.000003556 -0.000021007 0.000008720 -0.000015986 0.000002126 -0.000020355 -0.000006390 0.000000995 -0.000001130 0.000024562 -0.000005856 -0.000001045 0.000013538 0.000014534 -0.000005868 -0.000021520 -0.000001771 0.000002298 -0.000021492 -0.000018195 0.000032233 -0.000013030 -0.000017982 0.000007049 0.000001297 -0.000000351 -0.000026419 -0.000002069 -0.000016098 -0.000026655 0.000022686 0.000033729 0.000006069 -0.000003351 0.000024575 -0.000000702 0.000035583 0.000007178 0.000010868 0.000017947 -0.000001885 -0.000002265 -0.000013249 -0.000003607 0.000013356 0.000035939 0.000008261 0.000015478 0.000015220 0.000001283 0.000000385 0.000005658 -0.000012853 0.000009909 -0.000006917 -0.000002204 -0.000004730 0.000016220 0.000003629 0.000003538 0.000010704 0.000014869 -0.000003871 -0.000022353 -0.000013507 -0.000017027 -0.000014794 0.000001035 -0.000003466 -0.000010341 0.000003113 -0.000000160 -0.000011551 -0.000008095 0.000007700 0.000003759 0.000001162 -0.000007795 0.000004346 -0.000019401 0.000008791 0.000009342 -0.000007879 0.000006064 -0.000007808 0.000000011 -0.000010517 -0.000008020 330.27359999999976 AuxInfo=1/0/N:26,27,22,24,23,25,21,20,16,18,17,19,15,12,13,14,5,6,3,8,9,10,7,4,11,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:50ONCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s4;s7;s10;s11s13;s10;s8;s9;s8;s9;s12;s15s20;s16;s17;s18;s19;s22s24;s23s25;s3;s3;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000241263 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C25H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.27359999999976 0 1 AuxInfo=1/0/N:26,27,22,24,23,25,21,20,16,18,17,19,15,12,13,14,5,6,3,8,9,10,7,4,11,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:50ONCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s4;s7;s10;s11s13;s10;s8;s9;s8;s9;s12;s15s20;s16;s17;s18;s19;s22s24;s23s25;s3;s3;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25057.inp" -scrdir="/scratch/" chk=000241263-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 000241263 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 16 14 12 12 12 12 12 12 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 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000056 0.080912 0.024508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.2451810022 316 740 316 94 94 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 50 50 50 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 0 0 330.27359999999976 AuxInfo=1/0/N:26,27,22,24,23,25,21,20,16,18,17,19,15,12,13,14,5,6,3,8,9,10,7,4,11,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:50ONCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s4;s7;s10;s11s13;s10;s8;s9;s8;s9;s12;s15s20;s16;s17;s18;s19;s22s24;s23s25;s3;s3;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.793751 0.000000 2.831051 1.496082 0.000000 2.413474 2.523696 1.520264 0.000000 3.639528 1.486638 2.489626 3.028857 0.000000 4.835100 1.488797 2.466062 3.833909 2.466748 0.000000 3.728924 3.240246 2.588253 1.444115 3.846612 4.545968 0.000000 5.084055 2.502229 3.822305 4.273399 1.524288 3.090402 4.739782 0.000000 5.807917 2.511873 3.091967 4.405053 3.807380 1.523553 4.802006 4.287087 0.000000 4.248253 4.585018 3.913838 2.509181 4.927086 5.955531 1.451335 5.725483 6.247479 0.000000 1.413403 3.549945 2.536347 1.404565 3.596758 4.837357 2.443523 4.918497 5.610787 2.834874 0.000000 4.930532 3.272330 3.000254 2.517601 4.189761 4.309937 1.436763 4.794828 4.179730 2.476096 3.775087 0.000000 3.732187 5.206737 4.391840 2.872529 5.276229 6.626562 2.485754 6.211063 7.137402 1.432304 2.443919 3.784006 0.000000 2.463844 4.798447 3.869063 2.482329 4.723605 6.168178 2.847848 5.865599 6.877896 2.453747 1.431502 4.283723 1.392118 0.000000 5.681869 5.594492 5.082809 3.815121 6.006537 6.894636 2.494976 6.572297 6.982930 1.433713 4.268485 2.837532 2.496843 3.767642 0.000000 5.886542 3.009494 4.306224 4.546603 2.549719 3.666602 4.569936 1.419457 4.459157 5.464837 5.394260 4.319584 6.192718 6.166160 6.026235 0.000000 6.636513 3.109788 3.829718 4.829889 4.346337 2.547903 4.813116 4.480314 1.419521 6.176270 6.170227 3.830400 7.273819 7.276339 6.639978 4.194632 0.000000 5.921711 3.683215 4.986835 5.527378 2.561375 3.915932 6.110697 1.416024 5.195781 7.046783 5.997646 6.209758 7.403918 6.938627 7.915712 2.441275 5.484708 0.000000 6.302961 3.617926 3.757834 5.133848 4.930057 2.563274 5.623078 5.583612 1.416047 7.052482 6.247163 5.055286 7.883469 7.547586 7.811724 5.861952 2.440176 6.405079 0.000000 6.172982 4.568422 4.396958 3.793231 5.401039 5.528718 2.465809 5.771341 5.218550 2.838497 4.908943 1.397110 4.270721 5.114685 2.443881 5.013463 4.557695 7.171429 6.070844 0.000000 6.498166 5.595748 5.281123 4.312791 6.211211 6.725182 2.868816 6.599299 6.561773 2.460484 5.116919 2.459100 3.772388 4.914155 1.395814 5.837335 5.969339 7.977489 7.402036 1.430751 0.000000 7.236645 4.364898 5.704531 5.929385 3.851091 4.799513 5.831029 2.458549 5.470619 6.604828 6.746418 5.457032 7.355573 7.421854 6.981056 1.411343 5.010952 2.820655 6.874952 5.915832 6.676827 0.000000 7.751453 4.437487 4.921614 5.836687 5.734335 3.850584 5.634807 5.860893 2.459851 6.918327 7.210899 4.467246 8.117785 8.246835 7.185343 5.442977 1.411399 6.849921 2.820833 4.897249 6.322065 6.120994 0.000000 7.269191 4.858632 6.238976 6.715775 3.863036 4.996704 7.108254 2.460838 6.090261 7.968200 7.242309 7.053552 8.405212 8.079336 8.669503 2.824274 6.135950 1.415126 7.347583 7.833845 8.615620 2.445067 7.404355 0.000000 7.469845 4.811176 4.868382 6.093146 6.192777 3.864618 6.343395 6.747006 2.461476 7.713289 7.279113 5.556356 8.670719 8.489401 8.282923 6.816674 2.823313 7.612019 1.415204 6.332609 7.692045 7.727225 2.445186 8.441247 0.000000 7.845978 5.137417 6.543440 6.889060 4.370052 5.372301 6.993254 2.846285 6.213025 7.779701 7.568559 6.738196 8.387225 8.294955 8.260780 2.451593 5.932860 2.449937 7.560506 7.293047 8.045769 1.416242 7.080421 1.413191 8.496633 0.000000 8.126232 5.146670 5.365704 6.404896 6.533743 4.370361 6.351201 6.867246 2.847084 7.654580 7.714980 5.300611 8.780700 8.811603 7.996049 6.643868 2.450819 7.806994 2.449782 5.803572 7.195425 7.406262 1.416194 8.469433 1.413053 8.290241 0.000000 3.683858 2.099868 1.106669 2.157216 3.411404 2.601415 2.814145 4.583596 2.638758 4.192073 3.298343 2.839597 4.866965 4.522274 5.190634 4.880599 3.340457 5.774374 3.055619 4.160346 5.185610 6.225991 4.205438 6.953605 3.984617 7.149831 4.481345 0.000000 2.317320 2.161828 1.113226 2.154907 2.790162 2.779962 3.476981 4.263340 3.592272 4.652771 2.602155 4.071704 4.845272 4.026635 5.932919 5.025359 4.600609 5.214927 3.994606 5.463430 6.270688 6.411837 5.685625 6.565764 5.209304 7.080233 5.946990 1.786224 0.000000 3.050995 2.093834 2.564838 2.506836 1.106064 3.388662 3.294234 2.157171 4.596230 4.145381 2.819639 3.949509 4.326478 3.770613 5.287648 2.899830 5.037760 3.204230 5.682254 5.113491 5.696540 4.203010 6.368483 4.422696 6.893686 4.827020 7.191035 3.598854 2.899056 0.000000 3.511611 2.170154 2.902181 3.610269 1.118459 2.704603 4.677902 2.173834 4.198744 5.731469 3.895994 5.144894 5.885308 5.099117 6.917816 3.466729 5.001339 2.642263 5.125299 6.419149 7.215917 4.631658 6.385924 4.055035 6.487352 4.870621 7.028411 3.848508 2.760460 1.781697 0.000000 5.542489 2.094135 3.390413 4.612571 2.530460 1.106477 5.239404 2.598960 2.156831 6.594037 5.565725 4.939145 7.274110 6.843710 7.468084 3.200181 2.819787 3.165060 3.277889 6.053381 7.246983 4.118933 4.151848 4.095402 4.480156 4.503593 4.832930 3.649098 3.701440 3.594858 2.740425 0.000000 4.630366 2.163922 2.688664 4.160918 2.876398 1.119576 5.128170 3.728405 2.171373 6.510717 4.940079 5.100245 7.005261 6.348458 7.579256 4.568773 3.463932 4.323944 2.640105 6.395687 7.538312 5.701576 4.628635 5.511015 4.051920 6.109741 4.866848 2.864704 2.534898 3.766667 2.676475 1.788783 0.000000 5.064045 2.658576 2.622006 2.743227 3.830617 3.423192 2.187333 4.403159 3.119297 3.467223 4.135253 1.092708 4.666978 4.932214 3.930030 3.999857 2.758047 5.781581 4.033185 2.161328 3.448523 5.152573 3.469101 6.636527 4.552284 6.375421 4.316145 2.273987 3.714654 3.885692 4.744473 4.069213 4.271139 0.000000 4.622156 6.275473 5.487791 3.968615 6.270656 7.708100 3.477744 7.120277 8.205637 2.187614 3.441708 4.660622 1.096089 2.161605 2.723354 7.033452 8.279935 8.273440 8.952992 4.906061 4.113981 8.106557 9.077752 9.207377 9.697984 9.135853 9.758161 5.941190 5.916763 5.274713 6.872955 8.327465 8.095961 5.619426 0.000000 2.696372 5.661410 4.730003 3.465374 5.422203 6.992117 3.945839 6.572776 7.797988 3.452503 2.194072 5.381869 2.165898 1.098163 4.659874 6.990703 8.284006 7.513897 8.417970 6.188127 5.893539 8.213271 9.284391 8.666869 9.406250 8.982210 9.808474 5.431385 4.688541 4.443336 5.633446 7.644430 7.057346 6.012806 2.498451 0.000000 6.291445 6.597597 6.050256 4.690005 6.891415 7.937495 3.481829 7.434371 8.071857 2.184136 4.898482 3.934344 2.715627 4.102460 1.096846 6.887070 7.732045 8.730584 8.889802 3.444710 2.168741 7.769476 8.259507 9.446825 9.354771 9.019720 9.062870 6.206350 6.829403 6.081610 7.768882 8.495615 8.593614 5.026840 2.480493 4.809794 0.000000 5.632867 2.759436 3.847942 3.922092 2.729083 3.627413 3.689121 2.168879 4.170719 4.589098 4.920177 3.292799 5.480905 5.624387 5.052016 1.096247 3.747412 3.428340 5.558411 3.919065 4.774260 2.186729 4.907255 3.920427 6.403103 3.450374 6.134203 4.297172 4.739694 2.881447 3.806240 3.451596 4.619345 3.058506 6.324938 6.546598 5.958194 0.000000 6.607945 2.945772 3.923589 4.712445 3.943557 2.730479 4.560801 3.797084 2.171567 5.841369 6.040952 3.559725 6.964099 7.052088 6.233846 3.261572 1.096487 4.844714 3.429354 4.193252 5.550820 3.992074 2.183585 5.368153 3.919761 5.007736 3.447915 3.685088 4.802283 4.581959 4.751855 2.735958 3.808762 2.608444 7.930798 8.069013 7.301365 2.800778 0.000000 5.714656 3.966828 5.117868 5.751355 2.765865 4.078471 6.554398 2.176467 5.490649 7.505536 6.048435 6.803814 7.709107 7.055310 8.509176 3.436180 6.025591 1.097537 6.548711 7.882817 8.682193 3.918189 7.408602 2.180071 7.844736 3.443015 8.222238 5.961665 5.107897 3.420877 2.378504 3.406856 4.197346 6.356904 8.593858 7.517761 9.312890 4.332704 5.540433 0.000000 6.010197 3.850954 3.808044 5.260197 5.027932 2.768305 5.990088 5.852659 2.175731 7.401584 6.188446 5.660859 8.062869 7.549058 8.306318 6.365270 3.434895 6.560682 1.097415 6.795175 8.054256 7.442345 3.918248 7.613980 2.180206 8.012950 3.442865 3.224310 3.728002 5.777962 4.993435 3.538865 2.377326 4.713963 9.143457 8.319624 9.357005 6.152937 4.334204 6.521338 0.000000 7.086622 5.019380 5.025531 4.675973 5.953933 5.751104 3.456358 6.156548 5.203107 3.934449 5.886400 2.160926 5.366683 6.186027 3.431826 5.261543 4.294770 7.518185 6.023526 1.095974 2.189151 6.003641 4.374614 8.059849 6.083570 7.399469 5.333393 4.644936 6.115512 5.829515 6.988170 6.197788 6.689144 2.485869 5.984322 7.266835 4.345486 4.185578 3.946222 8.294719 6.874784 0.000000 7.577840 6.598446 6.346928 5.408247 7.208834 7.670951 3.964238 7.476180 7.409193 3.455989 6.187376 3.445435 4.661303 5.890312 2.167249 6.587399 6.677245 8.830002 8.235309 2.193218 1.095508 7.272500 6.875109 9.356941 8.399194 8.662756 7.764096 6.197799 7.350419 6.711021 8.240455 8.143474 8.527695 4.345002 4.818892 6.819431 2.506492 5.530541 6.232371 9.594403 8.951615 2.516616 0.000000 7.958617 5.045955 6.307869 6.418714 4.724564 5.506178 6.078816 3.449644 5.946417 6.746494 7.312014 5.533929 7.619325 7.874707 6.896159 2.176113 5.241348 3.916933 7.347413 5.732847 6.435410 1.096287 6.171687 3.438891 8.043279 2.180572 7.535422 6.718362 7.126347 4.980626 5.599524 4.895267 6.493502 5.305093 8.298867 8.715251 7.643616 2.520204 4.159544 5.014469 8.029931 5.687390 6.883447 0.000000 8.503602 5.151867 5.696835 6.432874 6.362917 4.723385 6.010732 6.311545 3.450798 7.174521 7.833286 4.701378 8.467490 8.754277 7.233634 5.660490 2.176516 7.310564 3.917061 4.828215 6.208999 6.156103 1.096248 7.704829 3.439066 7.184630 2.180791 5.024461 6.556903 6.931953 7.119295 4.900946 5.596074 3.834485 9.361197 9.823370 8.268923 5.069988 2.515683 7.986243 5.014474 4.099039 6.605236 6.012865 0.000000 8.009803 5.789272 7.147708 7.671474 4.739591 5.804182 8.143278 3.450918 6.929177 8.990929 8.110675 8.130321 9.352832 8.951752 9.723272 3.920395 7.049135 2.179839 8.113542 8.928937 9.701508 3.440210 8.297974 1.096135 9.224764 2.179253 9.309869 7.881740 7.367729 5.307327 4.735325 4.854120 6.188258 7.694196 10.138077 9.464707 10.477814 5.016518 6.335873 2.508014 8.304429 9.150030 10.440604 4.347059 8.615746 0.000000 8.036551 5.713294 5.609195 6.836120 7.082235 4.741568 7.150248 7.724232 3.451304 8.487442 7.937835 6.437235 9.384367 9.150022 9.076849 7.870822 3.919314 8.545005 2.179857 7.203542 8.519603 8.799136 3.440174 9.411004 1.096011 9.530631 2.179071 4.687390 5.805167 7.769565 7.277225 5.389810 4.732300 5.485896 10.401056 10.020032 10.125995 7.466044 5.015747 8.693923 2.508302 6.965207 9.214785 9.134357 4.347118 10.154055 0.000000 0.988832 4.746273 3.815169 3.245507 4.441524 5.790737 4.429979 5.818069 6.792924 4.685764 1.987933 5.728690 3.879311 2.494527 6.100419 6.642700 7.620897 6.556166 7.259614 6.895721 7.062452 7.949189 8.732423 7.880651 8.420832 8.501703 9.096780 4.641276 3.273925 3.757237 4.234006 6.455716 5.538998 5.962121 4.594826 2.298445 6.566293 6.424490 7.567409 6.280850 6.917804 7.861330 8.114387 8.676477 9.472466 8.563876 8.950180 0.000000 8.923646 6.202024 7.615613 7.938557 5.466009 6.373243 7.962666 3.942299 7.120972 8.690395 8.622342 7.638738 9.321779 9.293625 9.066403 3.445048 6.733613 3.444334 8.454981 8.072106 8.786690 2.184052 7.779908 2.180909 9.315657 1.096014 9.019488 8.187406 8.170340 5.899215 5.946439 5.460079 7.118407 7.290333 10.019842 9.971505 9.783376 4.358498 5.787943 4.349495 8.947744 8.096593 9.312932 2.514369 7.776423 2.513021 10.351521 9.560213 0.000000 9.099189 6.211033 6.365239 7.325804 7.606780 5.466254 7.163183 7.909244 3.943011 8.393158 8.639358 6.042210 9.565219 9.677143 8.608146 7.602363 3.444260 8.850805 3.444158 6.362723 7.710422 8.292351 2.183676 9.454181 2.180735 9.199993 1.095927 5.427330 6.952489 8.234405 8.120887 5.905711 5.942312 5.135744 10.501472 10.684423 9.643343 7.052324 4.355224 9.292081 4.349408 5.770048 8.165439 8.327303 2.514310 10.289355 2.512879 10.058247 9.872202 0.000000 C25H23NO 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 0 330.27359999999976 AuxInfo=1/0/N:26,27,22,24,23,25,21,20,16,18,17,19,15,12,13,14,5,6,3,8,9,10,7,4,11,2,1/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:50ONCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s1s4;s7;s10;s11s13;s10;s8;s9;s8;s9;s12;s15s20;s16;s17;s18;s19;s22s24;s23s25;s3;s3;s5;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1898105 0.1563968 0.1222157 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= 21736 NPrTT= 111321 LenC2= 18887 LenP2D= 58125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.15D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 303 304 305 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1094.58668616851 -1094.71605094896 -0.129364780459 -1094.91230572323 -0.196254774261 -1094.92489345273 -0.012587729502 -1094.94942835688 -0.024534904147 -1094.95073677619 -0.001308419318 -1094.95083523716 -0.000098460962 -1094.95088232452 -0.000047087364 -1094.95082984372 0.000052480800 -1094.95084732705 -0.000017483334 -1094.95084212919 0.000005197859 -1094.95084851682 -0.000006387622 -1094.95084871355 -0.000000196729 -1094.95084871581 -0.000000002268 -1094.95084871628 -0.000000000467 -1094.95084871634 -0.000000000055 -1094.95084871633 0.000000000009 -1094.95084872 17 1.089194271253e+03 -7.151772880876e+03 2.664382579905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523276 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= 760000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 7.34D+02 1.26D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.27D+02 1.99D+00. 150 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 6.56D-01 6.44D-02. 150 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.06D-04 8.98D-04. 105 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 5.94D-08 1.93D-05. 6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 7.22D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.29D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 714 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.577 -10.774 261.163 1.040 -31.053 302.444 458.823 -35.324 456.671 6.019 -103.148 692.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11037S 2018-01-19T13:23:52.000+01:00 -18.79680 -13.98790 -9.96915 -9.91658 -9.91501 -9.91467 -9.91420 -9.91395 -9.91268 -9.91231 -9.91068 -9.90831 -9.90488 -9.90274 -9.90272 -9.90223 -9.90192 -9.90125 -9.90081 -9.90078 -9.89982 -9.89882 -9.89824 -9.89766 -9.89734 -9.89408 -9.89247 -0.97350 -0.83728 -0.79207 -0.77135 -0.76599 -0.74327 -0.71202 -0.69441 -0.67821 -0.66904 -0.66805 -0.66522 -0.65725 -0.61946 -0.61531 -0.57057 -0.56235 -0.55250 -0.54104 -0.53709 -0.52228 -0.52007 -0.49977 -0.49797 -0.46132 -0.45531 -0.45071 -0.44848 -0.42111 -0.42006 -0.41637 -0.41123 -0.40067 -0.39243 -0.38908 -0.38834 -0.38539 -0.37303 -0.36822 -0.36579 -0.36336 -0.36023 -0.35641 -0.34643 -0.34270 -0.33658 -0.33174 -0.32687 -0.32452 -0.31403 -0.30929 -0.30677 -0.29916 -0.29363 -0.29085 -0.28987 -0.28674 -0.28267 -0.27097 -0.24512 -0.22196 -0.21944 -0.21788 -0.21070 -0.20950 -0.18394 -0.16171 -0.06918 -0.03807 -0.03549 -0.03380 -0.03003 -0.02761 -0.00629 0.02722 0.05139 0.08497 0.08862 0.09068 0.09849 0.09965 0.10675 0.11146 0.11729 0.12014 0.12589 0.12963 0.13426 0.13492 0.13779 0.14024 0.14310 0.14582 0.14710 0.14946 0.15210 0.15578 0.16249 0.16715 0.17275 0.17996 0.18211 0.18446 0.19107 0.19511 0.19962 0.20477 0.21417 0.22210 0.22863 0.23440 0.23762 0.24253 0.24526 0.24745 0.24897 0.25516 0.26565 0.27092 0.27429 0.27838 0.28514 0.28793 0.29470 0.29829 0.30326 0.30466 0.31514 0.31616 0.32492 0.33165 0.33445 0.33829 0.34291 0.34546 0.34910 0.35479 0.35618 0.35772 0.36324 0.36637 0.37052 0.37158 0.37623 0.37769 0.37853 0.38516 0.39043 0.39091 0.39561 0.39879 0.40285 0.40364 0.40808 0.41017 0.41248 0.41722 0.42071 0.42598 0.42993 0.43268 0.43784 0.44166 0.44308 0.44878 0.45617 0.46427 0.46568 0.46907 0.47335 0.47909 0.49304 0.49816 0.50378 0.50872 0.51710 0.52566 0.53824 0.54707 0.55493 0.56703 0.58107 0.58483 0.59033 0.59909 0.60393 0.61359 0.62257 0.62572 0.62879 0.63386 0.64476 0.64747 0.66439 0.67864 0.68120 0.68922 0.69682 0.70528 0.71725 0.72077 0.72785 0.73273 0.74711 0.76614 0.77878 0.80104 0.81680 0.83116 0.84290 0.85352 0.86721 0.88107 0.89797 0.90556 0.91284 0.92330 0.93544 0.93680 0.95201 0.96023 0.96472 0.97736 0.98489 0.99650 1.00221 1.01074 1.02852 1.04248 1.05387 1.06785 1.07943 1.09334 1.10745 1.11211 1.12746 1.13875 1.15652 1.16547 1.16669 1.18253 1.18966 1.19813 1.20356 1.23215 1.24347 1.25354 1.26457 1.28280 1.31113 1.32818 1.36079 1.38330 1.39032 1.42509 1.44550 1.48123 1.50076 1.53322 1.55984 1.65607 1.74964 22.29686 22.33528 22.34701 22.48269 22.53878 22.54987 22.56017 22.56584 22.57832 22.59088 22.60916 22.62180 22.64758 22.65843 22.67924 22.68557 22.68836 22.69647 22.71411 22.71720 22.74263 22.78388 22.78869 22.79397 22.81184 31.55413 41.52544 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 O N C C C C C C 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 -0.443184 -0.134930 -0.540228 0.231898 -0.495086 -0.517004 0.193023 0.465413 0.473125 0.437347 0.116231 -0.373466 -0.461413 -0.423178 -0.448048 -0.358024 -0.371106 -0.463327 -0.446613 -0.273068 -0.251874 -0.236559 -0.238926 -0.222889 -0.226551 -0.244754 -0.239027 0.238359 0.248459 0.244470 0.195710 0.241735 0.192880 0.292062 0.238308 0.215078 0.238444 0.263053 0.259407 0.232995 0.234313 0.226542 0.226450 0.224452 0.224538 0.222695 0.223721 0.356740 0.225233 0.226574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.086444 -0.134930 -0.053410 0.231898 -0.054906 -0.082389 0.193023 0.465413 0.473125 0.437347 0.116231 -0.081405 -0.223105 -0.208099 -0.209604 -0.094971 -0.111698 -0.230332 -0.212300 -0.046526 -0.025424 -0.012108 -0.014388 -0.000195 -0.002830 -0.019521 -0.012453 0.00000 -6.68272093e-01 2.55017509e-01 -4.49259382e-01 2.65576979e+02 -1.07743888e+01 2.61163294e+02 1.04011733e+00 -3.10533424e+01 3.02443737e+02 -6.0803 -4.7884 -0.0010 -0.0004 0.0001 6.2183 15.7462 24.5178 26.3551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3522 24.4952 26.2483 31.2563 38.8183 50.1903 73.6562 81.1944 105.0061 111.8000 140.6617 182.0468 201.3205 217.6374 270.0721 301.4191 312.4951 316.2933 319.4570 330.1856 348.9254 384.3724 397.4253 405.0022 406.6066 424.5553 428.0933 472.2263 485.6319 509.5640 517.9669 530.9707 549.4458 591.2755 612.4375 614.3628 617.4818 617.9803 660.6413 702.5508 705.4247 706.0546 723.8241 738.2820 755.0184 756.2084 782.4893 805.6840 809.8973 818.3360 838.7336 857.3620 858.5941 861.5799 876.0807 896.0350 916.1035 921.1558 938.8713 963.5872 965.3892 971.6062 978.9218 980.7183 989.2923 989.7491 990.7308 995.0874 997.3581 1008.5302 1025.5755 1026.0371 1034.5958 1057.7614 1075.3612 1081.5795 1102.0180 1111.1028 1146.0521 1162.0566 1169.6773 1170.3493 1173.0611 1180.6757 1182.8346 1203.4109 1210.8840 1215.2303 1229.6956 1232.3708 1239.4643 1242.5082 1260.1241 1279.9633 1317.4889 1322.2603 1355.0429 1359.6057 1366.6477 1374.0987 1385.4773 1389.9306 1407.5411 1427.1004 1437.4348 1438.7734 1440.8300 1464.5094 1468.1486 1471.1047 1482.1023 1482.7698 1483.5958 1517.4251 1591.2564 1593.1908 1593.8805 1609.2860 1613.4171 1613.5754 1636.6289 2856.7570 2870.4170 2925.0081 3013.2803 3017.7574 3019.6677 3108.1280 3112.1776 3114.0028 3118.3663 3120.5982 3121.1385 3131.2382 3133.5692 3134.0083 3140.8804 3143.8156 3144.5720 3154.5530 3160.1385 3160.7937 3173.2131 3585.4621 5.8175 4.8304 4.8550 4.8991 3.8732 4.1619 4.4163 5.2011 5.3509 4.0605 4.1499 4.8873 4.5295 4.3972 4.0034 4.3619 1.9627 2.0270 2.1362 2.2065 2.6713 3.2912 3.5464 2.8305 2.8515 3.1008 7.0691 3.1778 3.6383 3.6110 5.0674 3.4739 3.9469 4.9526 4.7266 4.9767 5.9219 5.6836 3.9574 4.7386 2.1448 2.0353 4.4812 1.7319 1.4007 1.6708 3.0635 1.5072 3.2260 3.5392 3.8577 1.2659 1.2560 4.3345 1.6762 3.3036 1.3867 1.4299 1.3365 1.9912 1.4525 2.0110 1.3882 1.4025 1.5794 5.0634 3.5410 1.3228 1.3849 2.2954 2.1531 2.1692 2.1557 3.0778 1.7577 1.6188 2.4285 2.2178 1.4595 1.1791 1.0567 1.0562 1.1287 1.1097 1.1129 1.5859 2.2023 2.5842 1.4880 1.4291 1.3890 3.4321 1.3661 1.7701 1.3206 1.2856 1.4365 1.5432 2.0509 1.9216 6.7061 3.4693 3.0175 3.6548 3.4709 2.1341 2.1655 1.1502 1.2215 2.2198 1.8952 1.3463 1.8266 3.7958 7.5290 6.1573 6.1133 5.7116 6.1572 6.1160 6.7376 1.0716 1.0711 1.0675 1.0910 1.0866 1.0866 1.0874 1.0866 1.0866 1.0863 1.0862 1.0862 1.0901 1.0913 1.0914 1.0967 1.0961 1.0959 1.0969 1.1014 1.1015 1.0961 1.0661 0.0008 0.0017 0.0020 0.0028 0.0034 0.0062 0.0141 0.0202 0.0348 0.0299 0.0484 0.0954 0.1082 0.1227 0.1720 0.2335 0.1129 0.1195 0.1284 0.1417 0.1916 0.2865 0.3300 0.2735 0.2778 0.3293 0.7633 0.4175 0.5055 0.5524 0.8010 0.5770 0.7020 1.0201 1.0445 1.1067 1.3303 1.2789 1.0176 1.3780 0.6288 0.5978 1.3833 0.5562 0.4704 0.5629 1.1051 0.5765 1.2467 1.3964 1.5989 0.5482 0.5455 1.8958 0.7580 1.5628 0.6857 0.7149 0.6941 1.0893 0.7976 1.1185 0.7838 0.7947 0.9107 2.9224 2.0478 0.7717 0.8117 1.3756 1.3343 1.3455 1.3595 2.0289 1.1976 1.1157 1.7376 1.6132 1.1294 0.9381 0.8518 0.8524 0.9151 0.9114 0.9174 1.3532 1.9025 2.2485 1.3257 1.2787 1.2572 3.1218 1.2781 1.7086 1.3506 1.3243 1.5540 1.6807 2.2568 2.1377 7.5844 3.9490 3.5223 4.3855 4.2254 2.6028 2.6487 1.4535 1.5513 2.8304 2.4528 1.7439 2.3687 5.1496 11.2323 9.2082 9.1503 8.7152 9.4433 9.3821 10.6330 5.1525 5.1996 5.3811 5.8363 5.8304 5.8374 6.1893 6.2007 6.2080 6.2239 6.2319 6.2343 6.2971 6.3135 6.3157 6.3742 6.3831 6.3846 6.4310 6.4806 6.4835 6.5029 8.0746 0.0324 0.1010 0.2037 0.1261 0.0480 0.0337 1.3160 1.0987 0.5501 2.3831 0.0243 1.2456 4.6666 5.5213 3.5123 0.3002 38.0340 25.4600 44.4407 16.7688 3.3160 1.3664 2.6200 0.1736 0.3011 5.9760 1.9930 8.9097 13.5949 2.6485 1.1702 1.2147 6.6753 5.6088 2.5865 2.1799 0.9523 0.8721 5.1565 17.9639 32.1425 43.5012 8.2272 35.1671 27.4918 97.0046 6.9328 66.0402 19.4950 8.4352 18.1785 0.3761 0.1501 1.2171 3.6682 22.6591 4.9202 6.1171 0.8549 20.8010 11.8137 23.0502 0.7020 0.2175 0.0654 0.0332 0.3200 2.2986 2.9562 46.4846 12.6125 6.1071 6.7828 17.7125 16.2979 23.4533 24.9614 21.7739 56.0420 23.8883 0.1434 0.0653 1.1422 2.1652 2.3526 18.4567 2.2122 5.5997 20.3840 20.8353 15.7517 109.1153 10.4927 3.7166 4.5911 1.5087 7.6015 8.2518 10.7668 4.4334 1.6912 1.5988 7.2874 3.1811 2.3292 6.4864 15.7319 4.3167 7.0465 8.8415 8.7943 15.8251 8.4199 34.8268 8.5840 0.1915 0.7541 8.7115 6.3753 1.8719 27.6620 57.2701 115.1606 47.8235 9.7383 10.4583 13.1711 12.5155 6.7645 6.4023 1.3448 0.2920 0.1560 19.8223 17.5334 13.6198 27.2559 40.1260 34.7527 30.9247 30.4483 24.6902 7.0956 39.7537 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.20 -0.09 0.00 -0.02 0.01 0.01 -0.03 0.01 0.00 -0.02 -0.01 -0.02 -0.02 0.04 0.01 0.01 0.00 0.01 0.07 0.02 -0.03 -0.03 0.06 0.02 -0.01 -0.04 0.01 0.07 0.00 -0.02 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