Gaussian 09 GINC-KIMIK2064 CBGUSER 000264253 EM64L-G09RevD.01 27-Feb-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 388.3296999999997 0 1 AuxInfo=1/0/N:26,27,12,13,22,24,23,25,16,18,17,19,10,11,20,21,14,15,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:51SSOOO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s3s9;s4s9;s9;s9;s1;s2;s14;s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s20;s21;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2224.inp" -scrdir="/scratch/" chk=000264253.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 000264253 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 26 26 26 27 27 27 3 5 6 14 4 7 8 15 10 11 10 11 12 13 28 29 30 31 32 33 34 35 36 37 16 18 17 19 22 38 23 39 24 40 25 41 22 24 26 23 25 27 42 43 44 45 46 47 48 49 50 51 1.6887 1.452 1.4425 1.7039 1.6888 1.452 1.4424 1.7039 1.4435 1.4434 1.5504 1.5505 1.5341 1.5342 1.1037 1.1085 1.1037 1.1085 1.0998 1.0957 1.0936 1.0998 1.0957 1.0936 1.4011 1.4037 1.4011 1.4037 1.3955 1.1058 1.3955 1.1058 1.3914 1.097 1.3915 1.097 1.4037 1.4089 1.4916 1.4037 1.4089 1.4916 1.0897 1.0897 1.088 1.088 1.0995 1.0988 1.1017 1.0987 1.0994 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 12 3 3 3 9 9 28 4 4 4 9 9 30 9 9 9 32 32 33 9 9 9 35 35 36 1 1 16 2 2 17 14 14 22 15 15 23 14 14 24 15 15 25 22 22 24 23 23 25 16 16 20 17 17 21 18 18 20 19 19 21 20 20 20 46 46 47 21 21 21 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 6 14 6 14 14 7 8 15 8 15 15 10 11 11 12 13 12 13 13 9 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 18 18 17 19 19 22 38 38 23 39 39 24 40 40 25 41 41 24 26 26 25 27 27 20 42 42 21 43 43 20 44 44 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 105.303 106.6934 100.1009 118.2385 112.9467 111.47 105.3069 106.6806 100.0893 118.2497 112.9501 111.4706 117.128 117.1314 109.1471 110.0466 108.3299 108.3299 110.0469 110.9244 106.3258 107.2041 109.958 111.9365 110.4776 110.7801 106.3327 107.1985 109.9617 111.9337 110.4773 110.7785 110.6871 111.253 112.248 106.7183 108.2502 107.452 110.6875 111.2493 112.2464 106.7199 108.2559 107.4498 120.5872 119.6274 119.785 120.5886 119.6257 119.7852 120.0467 120.7179 119.2353 120.0465 120.7175 119.2359 120.3213 119.8475 119.831 120.3213 119.8483 119.8301 119.5381 120.3333 120.1246 119.5386 120.3339 120.123 120.2891 119.3188 120.3918 120.2888 119.3206 120.39 120.0192 119.9798 120.001 120.0188 119.9793 120.0018 112.4601 112.6292 110.6084 106.9373 106.8651 107.0011 112.6437 112.4826 110.572 106.9683 106.9959 106.8373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 3 3 5 5 6 6 7 8 15 4 4 7 7 8 8 1 1 1 2 2 2 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 24 24 26 26 22 22 26 26 22 22 22 24 24 24 25 25 27 27 23 23 27 27 23 23 23 25 25 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 10 10 10 11 11 11 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 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 23 23 23 23 25 25 25 25 27 27 27 27 27 27 10 10 10 16 18 16 18 16 18 11 11 11 17 19 17 19 17 19 9 28 29 9 30 31 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 22 38 22 38 24 40 24 40 23 39 23 39 25 41 25 41 20 42 20 42 21 43 21 43 20 44 20 44 21 45 21 45 16 42 16 42 18 44 18 44 46 47 48 46 47 48 17 43 17 43 19 45 19 45 49 50 51 49 50 51 43.6409 -82.813 160.9838 -72.9724 106.776 38.5298 -141.7219 174.4712 -5.7804 43.6102 -82.852 160.9534 -73.0908 106.6599 38.411 -141.8383 174.3729 -5.8764 -156.9033 83.2156 -37.2864 -156.8499 83.2715 -37.2273 61.9078 178.6659 -57.3702 -56.8472 59.9109 -176.1251 -178.2717 -61.5136 62.4504 61.9027 178.6568 -57.3836 -178.2771 -61.5231 62.4366 -56.8524 59.9017 -176.1387 53.0912 -65.3854 174.1652 -66.1638 175.3597 54.9103 172.9538 54.4772 -65.9722 -66.1673 175.3562 54.9132 53.0878 -65.3887 174.1684 172.9506 54.4741 -65.9688 179.9449 0.0695 0.1969 -179.6785 179.985 0.1623 -0.2645 179.9127 -179.9644 0.1531 0.2853 -179.5972 179.9028 0.0899 -0.3445 179.8426 -0.1398 -179.9155 179.7374 -0.0383 -0.0644 -179.7841 179.8199 0.1001 0.2731 -179.7927 -179.9042 0.0301 0.1811 -179.949 179.994 -0.1361 0.1469 179.9202 179.4224 -0.8043 -0.2133 179.8525 -179.4904 0.5754 30.0778 150.9989 -89.3187 -150.651 -29.7299 89.9525 -0.0992 179.6175 -179.3207 0.3961 0.0408 -179.829 179.264 -0.6059 -151.0266 -30.0378 89.3133 29.7565 150.7453 -89.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118978 LenC2= 19724 LenP2D= 58016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.81D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00314 0.00333 0.00612 0.00863 0.00877 0.01177 0.01554 0.01555 0.01572 0.01647 0.01897 0.01909 0.02016 0.02020 0.02030 0.02069 0.02071 0.02083 0.02092 0.02099 0.02102 0.02112 0.02118 0.02132 0.02138 0.02140 0.02222 0.03664 0.03845 0.04751 0.05204 0.05444 0.05458 0.05522 0.05552 0.05613 0.05630 0.06215 0.06661 0.07158 0.07161 0.07326 0.07326 0.09851 0.10505 0.10995 0.11088 0.11197 0.12031 0.13289 0.13698 0.13835 0.14152 0.15374 0.15892 0.15967 0.15980 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16009 0.16016 0.16028 0.16114 0.16343 0.16572 0.19222 0.20267 0.20959 0.22000 0.22031 0.22714 0.22990 0.23408 0.23719 0.24046 0.24960 0.24995 0.24998 0.25022 0.25060 0.25337 0.27604 0.27731 0.29044 0.29243 0.32063 0.32758 0.32884 0.33001 0.33043 0.33275 0.33277 0.33343 0.33469 0.33493 0.33615 0.33702 0.33723 0.33734 0.33748 0.33809 0.33821 0.34014 0.34018 0.34165 0.34178 0.34398 0.34404 0.34843 0.34844 0.35045 0.35049 0.35281 0.37096 0.37731 0.39118 0.39461 0.41144 0.41220 0.41812 0.41834 0.44051 0.44521 0.45001 0.45014 0.45512 0.45681 0.46780 0.48443 0.53484 0.56988 0.94451 0.95857 0.99398 1.02745 RFO step: Lambda=-4.66775750D-07. 1 2 3 0.00132269 0.00000365 0.00000000 0.00000091 0.00000002 0.00000002 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 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 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 3.53713 3.07153 3.05770 3.53776 3.53758 3.07164 3.05764 3.53769 2.80096 2.80105 2.93138 2.93136 2.93078 2.93075 2.09101 2.09212 2.09098 2.09214 2.08565 2.08926 2.08940 2.08562 2.08925 2.08943 2.65318 2.65330 2.65312 2.65319 2.66914 2.07271 2.66911 2.07273 2.66706 2.06841 2.66718 2.06842 2.68525 2.68440 2.86698 2.68527 2.68429 2.86712 2.07060 2.07063 2.07086 2.07084 2.08540 2.08570 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2.08562 2.08549 2.09248 1.86538 1.92400 1.69609 2.07391 1.95175 1.91420 1.86572 1.92401 1.69565 2.07415 1.95115 1.91454 1.98668 1.98685 1.92453 1.92817 1.87831 1.87820 1.92827 1.92686 1.87654 1.90634 1.91639 1.92214 1.91677 1.92502 1.87687 1.90601 1.91636 1.92237 1.91652 1.92508 1.94227 1.92064 1.93287 1.88210 1.90112 1.88313 1.94213 1.92046 1.93313 1.88207 1.90128 1.88306 2.07373 2.04047 2.16894 2.07314 2.04080 2.16912 2.04002 2.13216 2.11098 2.03993 2.13193 2.11132 2.04807 2.10481 2.13030 2.04798 2.10488 2.13025 2.07324 2.10531 2.10448 2.07335 2.10480 2.10492 2.12159 2.07168 2.08990 2.12155 2.07194 2.08970 2.11447 2.08043 2.08828 2.11440 2.08039 2.08840 1.94726 1.94828 1.93173 1.88901 1.87155 1.87261 1.94846 1.94681 1.93180 1.88899 1.87287 1.87154 0.77572 -1.50117 2.79082 -1.24776 1.90387 0.69740 -2.43415 3.03635 -0.09520 0.77468 -1.50277 2.78905 -1.25147 1.90720 0.69368 -2.43084 3.03275 -0.09178 -2.71015 1.48752 -0.62544 -2.70626 1.49114 -0.62167 1.11452 -3.09327 -0.96996 -0.95945 1.11595 -3.04392 -3.06427 -0.98888 1.13444 1.11553 -3.09233 -0.96896 -3.06344 -0.98812 1.13526 -0.95862 1.11670 -3.04311 1.05628 -1.02896 -3.10952 -1.04564 -3.13088 1.07175 3.13184 1.04661 -1.03395 -1.04675 -3.13174 1.07093 1.05529 -1.02970 -3.11022 3.13079 1.04579 -1.03472 -3.12385 0.02572 0.00690 -3.12671 3.12154 -0.01515 -0.00940 3.13710 -3.11703 0.02465 0.00614 -3.13536 3.11513 -0.01335 -0.00836 -3.13684 0.00117 -3.13531 3.13488 -0.00160 -0.00429 3.14010 3.13721 -0.00159 0.00387 -3.14070 3.14048 -0.00408 0.00873 -3.13301 3.13701 -0.00473 -0.00614 3.13029 3.11632 -0.03044 0.00352 -3.13509 -3.11896 0.02562 0.53223 2.64830 -1.55032 -2.62884 -0.51277 1.57179 0.00500 -3.13942 -3.12000 0.01877 -0.00728 3.13446 3.11772 -0.02372 -2.65021 -0.53436 1.54793 0.50828 2.62413 -1.57677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000032 0.005694 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.912194e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 25 26 26 26 27 27 27 3 5 6 14 4 7 8 15 10 11 10 11 12 13 28 29 30 31 32 33 34 35 36 37 16 18 17 19 22 38 23 39 24 40 25 41 22 24 26 23 25 27 42 43 44 45 46 47 48 49 50 51 1.8718 1.6254 1.6181 1.8721 1.872 1.6254 1.618 1.8721 1.4822 1.4822 1.5512 1.5512 1.5509 1.5509 1.1065 1.1071 1.1065 1.1071 1.1037 1.1056 1.1057 1.1037 1.1056 1.1057 1.404 1.4041 1.404 1.404 1.4124 1.0968 1.4124 1.0968 1.4113 1.0946 1.4114 1.0946 1.421 1.4205 1.5171 1.421 1.4205 1.5172 1.0957 1.0957 1.0959 1.0958 1.1035 1.1037 1.1073 1.1037 1.1036 1.1073 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 12 3 3 3 9 9 28 4 4 4 9 9 30 9 9 9 32 32 33 9 9 9 35 35 36 1 1 16 2 2 17 14 14 22 15 15 23 14 14 24 15 15 25 22 22 24 23 23 25 16 16 20 17 17 21 18 18 20 19 19 21 20 20 20 46 46 47 21 21 21 49 49 50 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 6 14 6 14 14 7 8 15 8 15 15 10 11 11 12 13 12 13 13 9 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 18 18 17 19 19 22 38 38 23 39 39 24 40 40 25 41 41 24 26 26 25 27 27 20 42 42 21 43 43 20 44 44 21 45 45 46 47 48 47 48 48 49 50 51 50 51 51 106.9013 110.2428 97.1428 118.8216 111.8139 109.6957 106.9238 110.2445 97.1146 118.8358 111.7823 109.7095 113.8387 113.8526 110.2684 110.4753 107.6186 107.6108 110.4765 110.4092 107.5083 109.2237 109.7906 110.136 109.8225 110.311 107.5294 109.2046 109.789 110.1485 109.8047 110.3163 111.2748 110.0494 110.7544 107.8439 108.9214 107.8879 111.2657 110.0404 110.7677 107.8424 108.9319 107.8836 118.8037 116.9188 124.2747 118.7717 116.9371 124.2833 116.8823 122.1527 120.9633 116.8783 122.1411 120.9806 117.345 120.5976 122.0567 117.3411 120.6005 122.0538 118.7893 120.6276 120.5739 118.7947 120.5983 120.6 121.5575 118.7019 119.7399 121.5556 118.7155 119.7287 121.1487 119.2025 119.6486 121.1444 119.2003 119.6553 111.5707 111.6258 110.6801 108.2317 107.2346 107.2925 111.6355 111.5442 110.6849 108.2307 107.3086 107.2326 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 5 6 14 3 3 5 5 6 6 7 8 15 4 4 7 7 8 8 1 1 1 2 2 2 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 14 14 38 38 15 15 39 39 14 14 40 40 15 15 41 41 24 24 26 26 22 22 26 26 22 22 22 24 24 24 25 25 27 27 23 23 27 27 23 23 23 25 25 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 10 10 10 11 11 11 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 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 26 26 23 23 23 23 25 25 25 25 27 27 27 27 27 10 10 10 16 18 16 18 16 18 11 11 11 17 19 17 19 17 19 9 28 29 9 30 31 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 22 38 22 38 24 40 24 40 23 39 23 39 25 41 25 41 20 42 20 42 21 43 21 43 20 44 20 44 21 45 21 45 16 42 16 42 18 44 18 44 46 47 48 46 47 48 17 43 17 43 19 45 19 45 49 50 51 49 50 44.585 -85.8864 160.0197 -71.4669 109.112 39.9871 -139.434 173.9992 -5.4219 44.5153 -85.9922 159.911 -71.6836 109.2931 39.7728 -139.2505 173.7891 -5.2342 -155.3874 85.1214 -35.9538 -155.1013 85.3911 -35.6777 63.7622 -177.3306 -55.651 -55.0643 63.843 -174.4775 -175.671 -56.7637 64.9158 63.8195 -177.2767 -55.5942 -175.6199 -56.7161 64.9665 -55.0174 63.8864 -174.431 60.4551 -59.0269 -178.2335 -59.975 -179.457 61.3364 179.3801 59.8981 -59.3084 -60.0533 -179.5218 61.2744 60.3823 -59.0862 -178.29 179.2984 59.8299 -59.3739 -178.9722 1.4992 0.4032 -179.1255 178.8368 -0.8729 -0.5493 179.741 -178.5887 1.4311 0.3575 -179.6227 178.47 -0.7638 -0.4939 -179.7277 0.0661 -179.6383 179.6007 -0.1037 -0.242 179.9269 179.7384 -0.0926 0.2286 -179.9427 179.9337 -0.2376 0.5158 -179.499 179.7376 -0.2771 -0.3545 179.3468 178.5507 -1.7479 0.2008 -179.6272 -178.705 1.467 30.4009 151.641 -88.9246 -150.7135 -29.4733 89.9611 0.283 -179.8876 -178.7587 1.0707 -0.4238 179.591 178.6179 -1.3673 -151.7805 -30.5535 88.7552 29.1951 150.4221 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 388.3296999999997 AuxInfo=1/0/N:26,27,12,13,22,24,23,25,16,18,17,19,10,11,20,21,14,15,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:51SSOOO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s3s9;s4s9;s9;s9;s1;s2;s14;s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s20;s21;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2193570 0.1090197 0.0989115 -18.75919 -18.75559 -18.75555 -9.94707 -9.94705 -9.94527 -9.94525 -9.93658 -9.93657 -9.93284 -9.93283 -9.92436 -9.92435 -9.92414 -9.92149 -9.92148 -9.91818 -9.91816 -9.90264 -9.90262 -9.87872 -9.87866 -7.93988 -7.93986 -5.95932 -5.95930 -5.95714 -5.95712 -5.95542 -5.95539 -1.10888 -1.10845 -0.97402 -0.97340 -0.95966 -0.95435 -0.81858 -0.81852 -0.76529 -0.75737 -0.74518 -0.70197 -0.70143 -0.68786 -0.68350 -0.64017 -0.63377 -0.62256 -0.59224 -0.58886 -0.57515 -0.57473 -0.53743 -0.53508 -0.51927 -0.51580 -0.49242 -0.47489 -0.46739 -0.45090 -0.44955 -0.44161 -0.43590 -0.42919 -0.42819 -0.41430 -0.41225 -0.40795 -0.40374 -0.39376 -0.39301 -0.39162 -0.38810 -0.38073 -0.37847 -0.36169 -0.35524 -0.35449 -0.35369 -0.34514 -0.34435 -0.33842 -0.33638 -0.33186 -0.33119 -0.31601 -0.31576 -0.31248 -0.30491 -0.29536 -0.28622 -0.28031 -0.27837 -0.27597 -0.27101 -0.26959 -0.26385 -0.25877 -0.24964 -0.24907 -0.24797 -0.24550 -0.23644 -0.23307 -0.08017 -0.07836 -0.05499 -0.05440 -0.01174 -0.00892 0.02602 0.03787 0.06664 0.07085 0.07397 0.07545 0.08617 0.08735 0.08875 0.09416 0.10011 0.10184 0.10530 0.11119 0.11304 0.12214 0.12570 0.13225 0.13260 0.14807 0.14891 0.15014 0.15043 0.15317 0.15401 0.16011 0.16043 0.16186 0.16305 0.17531 0.17673 0.18198 0.18803 0.19115 0.19331 0.19997 0.20196 0.20775 0.20957 0.21824 0.21925 0.23070 0.23491 0.23583 0.23834 0.24704 0.25823 0.25901 0.26803 0.27056 0.27652 0.28334 0.28487 0.28890 0.30749 0.30920 0.31620 0.31983 0.32511 0.33059 0.33679 0.33960 0.34581 0.35162 0.35661 0.35772 0.35852 0.36516 0.36729 0.36948 0.37535 0.38121 0.38499 0.38624 0.38909 0.38999 0.39380 0.40150 0.40256 0.40458 0.41016 0.41293 0.41724 0.41778 0.42392 0.42704 0.43090 0.43310 0.44403 0.47790 0.48420 0.48710 0.48939 0.49379 0.50047 0.50537 0.52591 0.53107 0.53152 0.55787 0.56731 0.58316 0.59503 0.61634 0.62324 0.62879 0.63203 0.63293 0.64505 0.64947 0.66616 0.66824 0.68936 0.69402 0.70161 0.70980 0.72119 0.72939 0.74388 0.75345 0.75593 0.76185 0.79465 0.80596 0.82058 0.83183 0.83962 0.84201 0.86738 0.87160 0.88029 0.88547 0.89186 0.89658 0.91399 0.93365 0.93811 0.95224 0.95725 0.96637 0.97555 0.98554 0.99895 1.00199 1.00979 1.01285 1.02487 1.03059 1.04279 1.06919 1.06925 1.07369 1.07671 1.08515 1.08784 1.09657 1.11151 1.12791 1.13162 1.14346 1.16636 1.17353 1.18774 1.21196 1.21327 1.22413 1.25487 1.26633 1.27937 1.28061 1.29106 1.29634 1.35228 1.35883 1.39718 1.40295 1.48427 1.49034 1.56929 1.58668 1.63341 1.65005 1.79324 1.81292 5.05575 5.05879 5.16194 5.18614 5.19644 5.21708 7.37690 7.38799 22.29353 22.29538 22.47637 22.52699 22.52854 22.56538 22.56746 22.59837 22.60995 22.61130 22.62832 22.65185 22.65365 22.65581 22.67916 22.70224 22.70762 22.78955 22.79744 41.47845 41.48914 41.53207 41.53724 41.57607 41.58239 191.64080 191.65270 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 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0.06505 -0.02410 0.11215 0.00366 0.00973 0.05393 0.01946 0.01984 0.01096 0.01882 0.03248 -0.01976 0.02518 0.00004 -0.00139 0.00528 -0.00512 0.00325 0.00483 0.01351 0.01293 0.01538 -0.01425 -0.00166 0.00623 -0.00600 0.00008 0.00009 -0.00079 0.00323 0.00406 0.00031 -0.00030 -0.00105 0.00073 -0.00009 0.00051 0.00029 0.00198 0.00247 0.00074 -0.00049 0.00073 0.00036 0.00025 -0.00043 0.00238 0.00229 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00007 0.00002 0.00001 0.00000 0.00071 0.00075 0.00000 0.00000 0.00038 0.00027 0.00002 0.00000 0.00001 0.00066 0.00069 0.00005 0.00339 0.00000 0.00001 0.00001 0.00003 0.00047 0.00006 0.00001 -0.00004 0.00008 0.00004 -0.00042 -0.00035 -0.00022 0.00006 -0.00036 0.00033 -0.00052 0.01085 -0.01115 -0.00263 -0.00205 0.00049 0.00005 0.00015 0.00359 0.00405 -0.00778 -0.00803 -0.00111 0.01939 0.02032 -0.00140 -0.00021 -0.01752 0.01923 0.00761 -0.00590 -0.00105 0.00897 0.00061 0.00067 -0.00674 -0.02178 -0.00372 0.02487 0.00817 0.01164 0.00431 -0.00585 0.00763 0.05908 0.10977 0.04313 0.01811 -0.01309 0.00227 -0.01459 0.00137 0.00775 0.00138 0.04792 -0.06127 0.02767 0.00884 0.01190 -0.03057 -0.00600 0.00551 0.02155 -0.01554 -0.00087 -0.00590 -0.00048 0.02067 -0.00370 0.01134 -0.02078 0.00108 -0.00749 0.03715 -0.03277 -0.06048 -0.07122 0.04125 -0.02918 -0.10807 0.10433 0.00451 0.00403 0.05286 0.06984 -0.07697 0.04646 0.12668 -0.05602 -0.26437 -0.17413 -0.05119 0.26075 -0.37718 0.29838 -0.04813 -0.30578 -0.11817 -0.44914 0.48040 0.24686 -0.27907 -0.01469 0.06150 0.37992 -0.44718 0.41000 -0.05463 -0.65490 -0.48521 0.18477 1.18519 -0.78379 -0.58343 0.74893 0.66530 -0.26018 -0.16662 -0.13788 -0.01750 0.14279 -0.02277 -0.16960 -0.22897 -0.19094 0.18221 0.00058 -0.06407 0.03667 0.02144 -0.05949 0.04037 0.10054 -0.06110 0.04987 0.19165 0.38533 0.06232 -0.06504 -0.00412 -0.03534 0.07343 0.03372 -0.12395 -0.20155 -0.27672 0.15561 0.02864 0.18114 0.05903 -0.21264 -0.22549 -0.21484 0.16912 -0.05505 0.16834 -0.26985 0.12998 -0.10703 0.01215 0.03284 0.20234 -0.20695 -0.00489 -0.14237 0.00292 0.16939 -0.03359 -0.09009 0.11754 -0.17632 0.13342 -0.01951 0.08655 -0.04962 -0.03331 -0.08724 -0.24878 0.13175 -0.15665 0.21910 0.11461 -0.46918 -0.27261 -0.04026 -0.06933 0.15881 0.20668 0.07210 -0.08871 0.05248 -0.01734 0.00410 0.07628 0.04898 0.18890 0.04784 -0.11258 -0.02330 0.15645 -0.12116 -0.35885 0.35130 0.03218 -0.10038 0.05539 -0.28157 0.06645 0.12507 -0.15754 0.14249 -0.11072 0.17437 -0.10425 0.08700 -0.64931 -1.08196 -0.58599 -0.27516 0.27177 -0.38951 -0.29070 -0.01791 0.34834 0.43003 0.09081 -0.18730 0.12391 -0.04208 -0.26298 -0.48504 0.80541 1.13791 0.07502 -0.07384 0.11647 0.27728 0.91368 -1.01016 0.36879 0.41104 -0.62072 0.02053 0.27941 0.22193 -0.02223 -0.00096 0.16236 0.21191 0.20140 -0.09719 0.24664 0.38199 -0.06971 0.31314 0.11354 -0.05403 0.02237 -0.13074 0.05701 0.04960 -0.01951 0.04897 -0.03321 0.00566 -0.04325 -0.04172 -0.00557 -0.00298 0.00550 0.01105 -0.02660 0.02363 -0.01444 -0.02455 -0.02971 -0.02587 -0.06172 0.05709 0.00648 -0.04469 0.04468 -0.00039 -0.00102 0.01111 -0.05714 -0.06955 -0.00358 0.01601 0.04879 -0.04090 -0.00210 0.00011 0.00225 0.01104 0.00940 -0.00121 0.00073 -0.00454 -0.00115 0.00276 -0.00247 -0.00525 -0.00453 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 51 H 1S 2S 1 0.0240 -1.6217 -0.0553 1.6228 -134.2583 -162.4492 -189.5266 0.4498 -19.8645 -0.2449 27.8197 -0.3711 -27.4486 0.4498 -19.8645 -0.2449 2.9080 10.4921 0.8931 -1.6222 -125.6437 -0.9542 1.9588 -23.3379 -0.7752 22.9206 -8398.9104 -3893.2980 -2672.4495 5.0479 -92.4993 17.9265 10.9638 -166.0424 2.7940 -2213.1474 -2052.4798 -994.2530 -5.5100 -68.6182 1.2398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.3296999999997 AuxInfo=1/0/N:26,27,12,13,22,24,23,25,16,18,17,19,10,11,20,21,14,15,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:51SSOOO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s3s9;s4s9;s9;s9;s1;s2;s14;s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s20;s21;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1998009 0.1017727 0.0922334 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= 317 317 317 317 317 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 23871 NPrTT= 118978 LenC2= 19378 LenP2D= 56442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1982.67275731253 -1982.70939088150 -0.036633568967 -1983.43474080569 -0.725349924192 -1983.42754952990 0.007191275789 -1983.69401108431 -0.266461554412 -1983.75366119318 -0.059650108869 -1983.76026188642 -0.006600693245 -1983.76161570839 -0.001353821968 -1983.76168724828 -0.000071539886 -1983.76169173729 -0.000004489007 -1983.76180158558 -0.000109848298 -1983.76181273551 -0.000011149931 -1983.76181122245 0.000001513067 -1983.76181294639 -0.000001723941 -1983.76181298235 -0.000000035965 -1983.76181298434 -0.000000001992 -1983.76181298472 -0.000000000378 -1983.76181298471 0.000000000012 -1983.76181298465 0.000000000065 -1983.76181298 19 1.979467127941e+03 -1.081540084349e+04 3.776648142263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. 9.43662913e-03 -6.38010790e-01 -2.17404046e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036900641 0.026279893 0.088666431 0.036931328 0.024397851 -0.089008602 -0.012800605 0.035027684 0.038619272 0.013038716 0.034267279 -0.039223304 0.158244281 -0.087401701 -0.002364173 -0.085453602 0.036889351 -0.164323516 -0.158675332 -0.086701909 0.003811246 0.085658442 0.039393488 0.163679119 0.000013230 -0.001525804 0.000001122 0.012704235 0.009884619 -0.001201196 -0.012689628 0.009953548 0.001070711 -0.008038064 -0.002788069 -0.000350778 0.008006539 -0.002804046 0.000420072 -0.045394113 -0.030558975 0.042026875 0.045225231 -0.031625087 -0.041391169 0.024972197 0.002208269 0.004304009 -0.024756685 0.003200595 -0.004808333 -0.002381103 0.009625191 -0.019162273 0.002631198 0.010929460 0.018476495 -0.006789001 -0.000891309 0.002726671 0.006209673 -0.003471475 -0.001336393 0.002387816 -0.000110559 0.000575038 -0.002385380 -0.000214701 -0.000520174 -0.000022965 -0.002050595 0.002874036 -0.000003987 -0.002208956 -0.002796824 -0.008471655 -0.005646916 0.008975564 0.008347265 -0.006594989 -0.008549521 0.004477208 0.004345614 -0.000585492 -0.000047700 0.002547021 -0.000284600 -0.004464362 0.004381528 0.000496863 0.000039723 0.002590187 0.000270712 -0.002050006 -0.001887597 0.001203115 0.000588014 0.004222610 -0.005539810 0.002941543 0.003734374 0.006528719 0.002058091 -0.001933652 -0.001186895 -0.000583815 0.004305886 0.005460195 -0.002920521 0.003642719 -0.006593055 -0.005252341 0.000761251 -0.001646721 0.005222802 0.000560218 0.001719249 0.001703755 0.000420333 0.000224531 -0.001744550 0.000242368 -0.000137895 0.000816043 -0.000968154 0.003164308 -0.000948547 -0.001628898 -0.002875495 -0.004553312 -0.000131465 -0.001086462 0.004418166 -0.000722033 0.001374311 0.002265255 0.000084473 0.002513671 -0.003074165 0.001276909 -0.001989396 -0.000613716 -0.004042348 -0.000388506 0.002738440 -0.000233060 0.002747404 -0.002609516 -0.001263184 -0.001842356 0.001986123 0.002232762 -0.002736801 0.164323516 0.033896334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1983.91025203765 -1983.91030350668 -0.000051469031 -1983.91029123271 0.000012273969 -1983.91030416456 -0.000012931851 -1983.91080816747 -0.000504002907 -1983.91081573666 -0.000007569188 -1983.91080855635 0.000007180305 -1983.91081665469 -0.000008098339 -1983.91081750216 -0.000000847464 -1983.91081751558 -0.000000013423 -1983.91081751848 -0.000000002905 -1983.91081751937 -0.000000000885 -1983.91081751944 -0.000000000075 -1983.91081751946 -0.000000000013 -1983.91081751940 0.000000000060 -1983.91081752 15 1.975979884009e+03 -1.055963290043e+04 3.651727491467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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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0.524139 0.525570 0.526777 0.556726 0.571746 0.590784 0.602440 0.602943 0.609713 0.613627 0.617943 0.627694 0.639245 0.640987 0.652280 0.689930 0.692934 0.698977 0.707531 0.720712 0.723624 0.734920 0.738924 0.751127 0.763341 0.765835 0.775249 0.788489 0.807479 0.826560 0.827974 0.852519 0.853123 0.868267 0.869178 0.879946 0.881811 0.890532 0.924234 0.929509 0.940119 0.948675 0.951623 0.961750 0.968337 0.986655 0.988340 1.000466 1.001023 1.005005 1.008353 1.023547 1.025196 1.061057 1.066381 1.067743 1.069828 1.078683 1.088227 1.100527 1.103198 1.123811 1.127129 1.155372 1.166330 1.172816 1.199378 1.201569 1.209788 1.231145 1.242247 1.257095 1.261846 1.275443 1.276688 1.311060 1.314930 1.346228 1.351523 1.422004 1.437293 1.492207 1.497112 1.586997 1.621971 1.718953 1.722466 5.046911 5.047754 5.103646 5.121827 5.161877 5.183755 7.336294 7.358194 22.275429 22.276134 22.463658 22.509118 22.509946 22.560957 22.562088 22.594989 22.597401 22.598266 22.623947 22.637864 22.638508 22.639751 22.661443 22.686032 22.690162 22.769411 22.776014 41.405109 41.405229 41.426126 41.432091 41.497688 41.504147 191.572386 191.596998 121.098297 121.098298 29.118375 29.118376 29.118874 29.118873 29.118217 29.118219 15.953115 15.953125 15.957408 15.958443 15.956761 15.956763 15.954486 15.954484 15.959824 15.953530 15.953539 15.954988 15.954984 15.954840 15.954857 15.955935 15.955934 15.956177 15.956551 18.407974 18.407968 17.470485 17.470492 17.476214 17.476215 17.477010 17.477016 2.565318 2.580643 2.608954 2.713745 2.864722 2.872071 1.538457 1.539178 1.594076 1.724748 1.650902 1.625400 1.626787 2.008141 1.986434 1.561395 1.727868 1.525905 1.979372 2.028184 1.471959 1.468979 1.637785 1.669407 1.571994 1.546891 1.500524 1.936408 2.058226 1.495694 1.511382 1.385584 1.123181 1.649743 1.241572 1.807695 2.062957 1.623148 1.367883 1.416890 1.505887 0.967487 1.027208 1.219597 1.442498 1.225705 1.187942 1.393888 1.441879 1.097319 1.093898 1.507219 1.430831 1.522442 1.727446 1.377286 1.446605 1.406352 1.443600 1.540494 2.194215 2.180871 1.996941 2.121331 2.067609 2.158238 2.286614 2.244786 1.287199 1.295935 1.458189 1.538247 2.217232 2.340104 3.325437 3.307423 2.191465 2.215290 1.392921 1.393368 2.488772 2.645744 2.736619 2.867485 2.909697 2.889126 1.831905 1.732063 1.698647 1.899326 1.153162 1.117951 1.178641 1.205991 1.212964 1.180202 1.292593 1.153696 1.153082 1.400209 1.310872 1.319148 1.292332 1.294415 1.310411 1.340453 1.268883 1.136143 1.186658 1.158479 1.194511 1.216100 1.485141 1.107749 0.848500 1.111427 1.311520 1.082312 1.364539 1.421093 1.571752 1.558401 1.546602 1.416621 1.419040 1.690665 1.150525 1.136618 1.187369 1.296887 1.240403 1.260464 1.380557 1.335083 1.635746 1.395623 1.560789 1.940152 1.791709 1.625673 1.656158 2.042741 1.416038 1.424071 1.968915 1.881559 1.946516 1.797167 2.116970 1.873364 1.724399 1.708311 1.852963 2.097686 1.979619 1.597491 1.984811 2.008556 2.143024 1.937450 2.249659 2.098107 2.186829 1.837139 1.810076 1.758508 2.032258 1.958589 1.765604 1.865077 2.247127 2.189687 1.901117 1.824803 2.291798 1.991155 2.227831 2.290424 2.242982 2.368638 2.154484 2.560151 2.654260 3.423303 3.299292 2.774222 2.511346 2.428351 2.423140 2.155378 2.062414 2.311267 2.535497 2.563265 2.525326 2.421925 2.430203 2.381833 2.350341 2.431587 2.469689 2.534756 2.557476 2.552813 2.586137 2.702871 2.663614 2.663970 2.829591 2.707185 2.925939 2.780169 3.113928 3.132656 2.869514 2.949975 3.010017 3.114770 3.046670 3.003928 3.007064 3.085573 3.064075 3.079426 2.962693 3.005799 2.947305 3.088006 2.962980 3.050696 2.927566 2.708909 2.618275 2.627686 2.727038 2.897173 2.832448 2.751235 3.035673 2.788942 2.996174 2.750864 2.739400 2.951055 2.719721 2.686776 2.930639 2.818586 2.948105 2.709899 2.781958 2.720638 3.665853 3.194521 3.154631 3.640448 3.689818 3.391118 4.533987 4.497808 3.529309 3.640967 4.934679 5.144289 13.838639 13.836037 13.874347 13.878435 13.816614 13.813704 29.733493 29.741172 57.408291 57.408228 57.406588 57.411483 57.411366 57.407601 57.407599 57.399514 57.402516 57.401315 57.399222 57.383855 57.387779 57.395133 57.377267 57.395983 57.395761 57.384674 57.385284 105.855424 105.855420 105.853352 105.852564 105.847635 105.844556 495.347078 495.374237 1.975979884009D+03 PT15589.900S 2018-02-27T06:08:32.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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|51 H 1S|2S 0.74092 1.22755 0.97504 1.00595 1.16861 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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 0.74109 1.22730 0.97858 1.00428 1.16082 0.55802 1.79674 1.79604 1.79660 0.20844 0.21013 0.20871 0.70305 0.67408 0.69788 0.35322 0.50398 0.38821 0.74109 1.22730 0.97858 1.00427 1.16075 0.55830 1.79674 1.79608 1.79656 0.20844 0.21011 0.20873 0.70300 0.67485 0.69713 0.35219 0.50419 0.38870 1.13269 0.85905 0.96326 0.96959 1.13430 1.00399 1.16935 0.37648 0.34289 0.47135 1.13269 0.85905 0.96328 0.96954 1.13500 1.00762 1.16492 0.37724 0.34324 0.47021 1.13283 0.85896 0.97317 1.02511 0.91482 1.11137 1.24523 0.33677 0.44997 0.51054 1.13287 0.85885 0.98377 1.01247 1.14296 1.18565 0.93026 0.44191 0.47838 0.33556 1.13283 0.85896 0.97316 1.02507 0.91334 1.11334 1.24474 0.33614 0.45128 0.51018 1.13287 0.85885 0.98379 1.01246 1.14320 1.18468 0.93094 0.44199 0.47800 0.33576 1.17441 0.81400 0.73097 0.47909 0.86832 0.85298 0.83728 -0.00101 -0.01357 0.00401 1.17443 0.81406 0.74414 0.65311 0.78427 0.87621 0.91928 0.08452 0.10396 0.13313 1.17443 0.81406 0.74415 0.65313 0.78538 0.87465 0.91972 0.08550 0.10405 0.13227 1.17425 0.81428 0.72326 0.71293 0.88915 0.90003 0.91818 0.16358 0.19985 0.21659 1.17425 0.81428 0.72327 0.71290 0.88878 0.90090 0.91768 0.16323 0.20134 0.21553 1.17444 0.81389 0.75213 0.58747 0.86742 0.84333 0.86580 -0.04995 0.20076 -0.01942 1.17444 0.81389 0.75216 0.58733 0.86779 0.84197 0.86686 -0.04907 0.19558 -0.01542 1.17440 0.81392 0.75973 0.55947 0.97551 0.76857 0.86663 0.20836 0.15059 -0.04707 1.17440 0.81392 0.75971 0.55932 0.97511 0.77091 0.86473 0.20920 0.14559 -0.04332 1.17439 0.81404 0.75593 0.54801 0.88976 0.79035 0.93354 -0.01941 0.18892 0.19203 1.17439 0.81404 0.75591 0.54828 0.88926 0.79292 0.93147 -0.01838 0.18540 0.19472 1.17447 0.81404 0.76365 0.38634 0.90448 0.77047 0.88211 -0.16767 0.13705 -0.11833 1.17447 0.81404 0.76365 0.38614 0.90440 0.77189 0.88079 -0.16248 0.11883 -0.10582 1.17440 0.81405 0.75432 0.55620 0.90002 0.79493 0.91332 0.03591 0.21430 0.22100 1.17440 0.81404 0.75430 0.55653 0.90088 0.79885 0.90853 0.03424 0.21942 0.21753 1.17440 0.81406 0.75317 0.55165 0.92817 0.79784 0.88452 0.21042 0.19677 0.05541 1.17440 0.81406 0.75319 0.55150 0.92602 0.79950 0.88499 0.20798 0.20041 0.05511 1.17419 0.81433 0.72357 0.73341 0.90823 0.91672 0.91039 0.20213 0.21071 0.20506 1.17419 0.81433 0.72356 0.73349 0.90936 0.91458 0.91137 0.20334 0.21078 0.20389 0.51466 0.26877 0.50738 0.23678 0.51467 0.26877 0.50733 0.23668 0.50825 0.24542 0.50947 0.27286 0.51023 0.27969 0.50827 0.24554 0.50947 0.27284 0.51022 0.27968 0.49826 0.15525 0.49826 0.15553 0.50638 0.20382 0.50638 0.20382 0.51325 0.23330 0.51326 0.23323 0.51424 0.24066 0.51424 0.24057 0.50906 0.25766 0.50938 0.26128 0.50528 0.25079 0.50941 0.26107 0.50905 0.25774 0.50528 0.25086 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 S S O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.992849 0.992970 -0.422952 -0.422801 -0.558764 -0.502671 -0.559044 -0.502556 0.253522 -0.287112 -0.287361 -0.712105 -0.712154 -0.035868 -0.035528 -0.230098 -0.229565 -0.267564 -0.268021 0.453396 0.454092 -0.378434 -0.378730 -0.366417 -0.367153 -0.798736 -0.798902 0.216568 0.255844 0.216565 0.255996 0.246327 0.217675 0.210079 0.246190 0.217690 0.210099 0.346490 0.346210 0.289798 0.289798 0.253448 0.253510 0.245109 0.245189 0.233276 0.229336 0.243928 0.229521 0.233202 0.243856 0.00000 1.21558882e-02 -5.10621172e-01 -1.72007053e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0309 -1.2979 -0.0437 1.2990 -133.5391 -160.6969 -191.8960 0.3734 -20.9938 -0.3338 28.5049 1.3471 -29.8520 0.3734 -20.9938 -0.3338 3.2504 26.7759 0.7181 -1.5685 -141.9804 -1.0016 2.3512 -20.8663 -0.6838 24.5078 -8899.3425 -4203.8668 -2953.4700 3.2101 -146.4230 19.8563 11.5048 -246.7656 4.9018 -2344.5027 -2198.5795 -1087.4777 -7.6271 -92.0356 0.2850 0 -1983.9108175 2.095E-9 5.057E-5 21.1926864,1.001545,-22.1942313,0.2776331,-15.6084055,-0.2481714 C01 [X(C19H24O6S2)] 0.0121559 -0.5106212 -0.0172007 @ -0.000221888 0.000016445 0.000189567 0.000247478 0.000019186 -0.000188953 0.000046984 0.000090888 -0.000052456 -0.000051145 0.000073972 0.000036730 0.000173648 -0.000039253 -0.000004630 -0.000038257 -0.000007766 -0.000049194 -0.000162413 -0.000036289 0.000002800 0.000033830 -0.000003315 0.000057916 0.000004564 -0.000064148 -0.000002170 -0.000070336 -0.000071981 0.000121572 0.000062821 -0.000078217 -0.000094413 -0.000026676 0.000029569 -0.000003663 0.000028618 0.000035542 -0.000007672 0.000071611 0.000008529 -0.000060430 -0.000072919 0.000019360 0.000066850 0.000062180 0.000018783 -0.000047196 -0.000073876 0.000017200 0.000026443 -0.000031629 0.000038066 -0.000078397 0.000032535 0.000025868 0.000085594 0.000001885 0.000000563 0.000001126 -0.000003860 0.000005931 -0.000003822 -0.000024750 -0.000036756 0.000038256 0.000027213 -0.000008469 -0.000050780 -0.000019793 0.000001345 0.000031495 0.000013092 -0.000015467 -0.000022993 -0.000003883 0.000004400 0.000007133 -0.000005998 -0.000013756 -0.000003195 0.000008790 0.000020200 -0.000023160 0.000007719 -0.000001822 -0.000019717 -0.000010782 0.000014430 0.000026378 -0.000009456 -0.000003930 0.000020933 -0.000012020 -0.000002042 0.000000667 0.000006663 -0.000009611 -0.000000561 0.000014868 0.000000194 0.000011855 0.000012418 0.000000832 -0.000001463 -0.000006289 -0.000012117 0.000003035 -0.000012716 0.000000945 -0.000010786 -0.000018706 -0.000007484 0.000006841 0.000010064 -0.000005292 -0.000006970 0.000006756 -0.000003939 0.000012839 -0.000006246 -0.000003927 -0.000013275 0.000004372 -0.000001531 0.000007068 -0.000004374 -0.000008252 -0.000004118 -0.000008127 0.000003597 0.000006116 0.000009395 0.000001419 -0.000006830 -0.000003018 0.000006524 0.000010800 -0.000002835 -0.000011104 0.000003148 0.000010433 -0.000008293 0.000014137 0.000009000 0.000004085 -0.000011508 -0.000000694 -0.000006088 -0.000004212 -0.000004250 0.000002981 -0.000016734 388.3296999999997 AuxInfo=1/0/N:26,27,12,13,22,24,23,25,16,18,17,19,10,11,20,21,14,15,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:51SSOOO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s3s9;s4s9;s9;s9;s1;s2;s14;s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s20;s21;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264253 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H24O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.3296999999997 0 1 AuxInfo=1/0/N:26,27,12,13,22,24,23,25,16,18,17,19,10,11,20,21,14,15,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:51SSOOO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s3s9;s4s9;s9;s9;s1;s2;s14;s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s20;s21;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17887.inp" -scrdir="/scratch/" chk=000264253-Freq.chk nprocshared=4 mem=3GB #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 000264253 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 32 32 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000051 0.042128 0.010689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.699927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2948.0146403453 334 768 334 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H24O6S2 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 0 388.3296999999997 AuxInfo=1/0/N:26,27,12,13,22,24,23,25,16,18,17,19,10,11,20,21,14,15,9,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21,22,23)(24,25)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:51SSOOO1O1O1O1CCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s3s9;s4s9;s9;s9;s1;s2;s14;s15;s14;s15;;;s16s20;s17s21;s18s20;s19s21;s20;s21;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1998009 0.1017727 0.0922334 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= 23871 NPrTT= 118978 LenC2= 19378 LenP2D= 56442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 312 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1982.72609721545 -1982.16508866634 0.561008549116 -1982.44811129685 -0.283022630513 -1981.36589568343 1.082215613423 -1983.45742416321 -2.091528479780 -1983.58632053344 -0.128896370237 -1983.89527453645 -0.308954003011 -1983.90576407092 -0.010489534469 -1983.90965565047 -0.003891579542 -1983.91032042206 -0.000664771596 -1983.91037528650 -0.000054864440 -1983.91037570342 -0.000000416918 -1983.91080705853 -0.000431355107 -1983.91081327181 -0.000006213287 -1983.91079897468 0.000014297134 -1983.91081685392 -0.000017879243 -1983.91081750900 -0.000000655078 -1983.91081755144 -0.000000042433 -1983.91081755530 -0.000000003862 -1983.91081755558 -0.000000000283 -1983.91081755574 -0.000000000156 -1983.91081755568 0.000000000056 -1983.91081756 22 1.975979881487e+03 -1.055963273992e+04 3.651727400532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652336 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= 690000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 6.55D+02 7.55D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 3.93D+02 3.79D+00. 153 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.70D+00 1.77D-01. 153 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 8.22D-04 2.52D-03. 106 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.01D-07 2.27D-05. 11 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 9.07D-12 2.88D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.33D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 732 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.565 -0.604 255.521 -10.023 0.547 265.155 648.402 -0.722 452.949 45.035 1.470 602.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11167.800S 2018-02-27T06:55:26.000+01:00 -88.31003 -88.31001 -18.79823 -18.79819 -18.77968 -18.77963 -18.77869 -18.77863 -9.96492 -9.96492 -9.94774 -9.94772 -9.94153 -9.94151 -9.93748 -9.93745 -9.93221 -9.93035 -9.93031 -9.92823 -9.92820 -9.92515 -9.92512 -9.90734 -9.90731 -9.88800 -9.88795 -7.90053 -7.90051 -5.92031 -5.92029 -5.91902 -5.91901 -5.91764 -5.91763 -0.99452 -0.99369 -0.91807 -0.91150 -0.89283 -0.89240 -0.80995 -0.80968 -0.75100 -0.73724 -0.73387 -0.70171 -0.70138 -0.67355 -0.67099 -0.62765 -0.62402 -0.62308 -0.59533 -0.59020 -0.57507 -0.57472 -0.54141 -0.53753 -0.49529 -0.49264 -0.48621 -0.46370 -0.46342 -0.44522 -0.44399 -0.43748 -0.43065 -0.42452 -0.42390 -0.41324 -0.41085 -0.40590 -0.40482 -0.39578 -0.39127 -0.38979 -0.38955 -0.37878 -0.37293 -0.35716 -0.35619 -0.35590 -0.34967 -0.34244 -0.34136 -0.33791 -0.33679 -0.32991 -0.32857 -0.32167 -0.32098 -0.31208 -0.30275 -0.29382 -0.26918 -0.26423 -0.26263 -0.25953 -0.25901 -0.25817 -0.25257 -0.25089 -0.24915 -0.24822 -0.24606 -0.24392 -0.23507 -0.23202 -0.11795 -0.11543 -0.08343 -0.07737 -0.06054 -0.06018 -0.03313 -0.03097 -0.00025 0.00533 0.01132 0.01302 0.06847 0.07416 0.07481 0.07885 0.08667 0.08822 0.09208 0.10095 0.10122 0.11299 0.11708 0.12721 0.12728 0.14150 0.14289 0.14488 0.14502 0.14619 0.14706 0.15400 0.15493 0.15648 0.15717 0.16789 0.16887 0.16947 0.18125 0.18323 0.18615 0.19132 0.19598 0.20171 0.20322 0.20694 0.20822 0.21800 0.22269 0.23438 0.23455 0.24419 0.25338 0.25396 0.26077 0.26948 0.27169 0.27484 0.27867 0.28061 0.30160 0.30376 0.30928 0.31169 0.31294 0.32135 0.32517 0.33025 0.33476 0.33650 0.33948 0.34172 0.34780 0.35209 0.35529 0.35986 0.36547 0.37090 0.37592 0.37982 0.38041 0.38385 0.38799 0.39062 0.39266 0.39706 0.40346 0.40427 0.40751 0.40854 0.41450 0.41948 0.42118 0.42299 0.42808 0.45469 0.47569 0.47890 0.48165 0.48302 0.48992 0.49409 0.50912 0.52414 0.52557 0.52678 0.55673 0.57175 0.59078 0.60244 0.60294 0.60971 0.61363 0.61794 0.62769 0.63924 0.64099 0.65228 0.68993 0.69293 0.69898 0.70753 0.72071 0.72362 0.73492 0.73892 0.75113 0.76334 0.76584 0.77525 0.78849 0.80748 0.82656 0.82797 0.85252 0.85312 0.86827 0.86918 0.87995 0.88181 0.89053 0.92423 0.92951 0.94012 0.94868 0.95162 0.96175 0.96834 0.98665 0.98834 1.00047 1.00102 1.00501 1.00835 1.02355 1.02520 1.06106 1.06638 1.06774 1.06983 1.07868 1.08823 1.10053 1.10320 1.12381 1.12713 1.15537 1.16633 1.17282 1.19938 1.20157 1.20979 1.23114 1.24225 1.25709 1.26185 1.27544 1.27669 1.31106 1.31493 1.34623 1.35152 1.42200 1.43729 1.49221 1.49711 1.58700 1.62197 1.71895 1.72247 5.04691 5.04775 5.10365 5.12183 5.16188 5.18375 7.33629 7.35819 22.27543 22.27613 22.46366 22.50912 22.50995 22.56096 22.56209 22.59499 22.59740 22.59827 22.62395 22.63786 22.63851 22.63975 22.66144 22.68603 22.69016 22.76941 22.77601 41.40511 41.40523 41.42613 41.43209 41.49769 41.50415 191.57239 191.59700 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 S S O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.992852 0.992963 -0.422946 -0.422804 -0.558760 -0.502672 -0.559047 -0.502554 0.253522 -0.287144 -0.287332 -0.712091 -0.712167 -0.035856 -0.035535 -0.230102 -0.229564 -0.267554 -0.268032 0.453411 0.454099 -0.378429 -0.378736 -0.366432 -0.367157 -0.798735 -0.798904 0.216568 0.255856 0.216565 0.255987 0.246323 0.217675 0.210076 0.246193 0.217691 0.210102 0.346485 0.346216 0.289792 0.289803 0.253446 0.253510 0.245112 0.245189 0.233275 0.229335 0.243926 0.229521 0.233202 0.243856 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 S S O O O O O O C C C C C C C C C C C C C C C C C C C 0.992852 0.992963 -0.422946 -0.422804 -0.558760 -0.502672 -0.559047 -0.502554 0.253522 0.185280 0.185219 -0.038017 -0.038181 -0.035856 -0.035535 0.116383 0.116653 0.022238 0.021772 0.453411 0.454099 -0.124983 -0.125225 -0.121320 -0.121968 -0.092199 -0.092326 0.00000 -1.25801973e-02 -5.10392202e-01 2.27282414e-02 3.55565075e+02 -6.04117917e-01 2.55521497e+02 -1.00231353e+01 5.47045707e-01 2.65155018e+02 -61.1159 -54.4234 -3.0313 -0.0017 -0.0011 -0.0005 4.9668 8.2076 20.0782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.0456 -54.3720 20.0478 36.1417 41.3623 42.5880 53.8360 54.0601 62.5885 72.3511 80.8702 102.9178 110.5409 132.5522 132.7758 155.0371 155.1928 162.3914 178.3015 183.1979 190.2905 227.0282 227.5423 230.6054 246.0184 256.8039 288.4836 290.7077 299.9232 317.7126 322.5936 343.7615 363.6754 373.6605 385.5141 386.9513 393.8231 411.1703 411.4111 437.9883 438.9889 467.5064 479.1185 508.0824 510.9006 570.4695 578.3596 593.6871 599.0128 620.7572 621.0323 707.4456 708.1233 770.7652 778.0593 779.0655 829.9402 831.5353 834.4549 837.5778 862.4902 865.0950 906.5303 908.8282 911.5585 916.5121 932.3763 944.4461 951.2142 954.0107 972.6453 973.4685 988.4426 989.3185 991.2034 991.8828 1000.3594 1002.9557 1004.3340 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