Gaussian 09 GINC-KIMIK2071 CBGUSER 000289895 EM64L-G09RevD.01 13-Apr-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 319.6980999999998 0 1 AuxInfo=1/0/N:22,13,14,15,19,20,9,17,18,11,8,21,6,16,10,12,7,1,4,5,3,2/E:(2,3,4)(5,6)(8,9)(19,20)/CRV:5.3,6.3,8.3,9.3,12.3,14.3,19.1,20.1/rA:47ClSOO1O1CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s1s8;s9;s3s10s11;s7;s7;s7;s2;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16938.inp" -scrdir="/scratch/" chk=000289895.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 000289895 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 10 3 4 5 16 12 7 8 9 23 13 14 15 10 24 25 11 26 27 12 28 12 29 30 31 32 33 34 35 36 37 38 39 40 17 18 19 41 20 42 21 43 21 44 22 45 46 47 1.8026 1.69 1.4429 1.4447 1.7092 1.4406 1.5646 1.5439 1.543 1.1204 1.543 1.5431 1.5392 1.5261 1.1094 1.1092 1.5315 1.1076 1.1068 1.5387 1.1145 1.5301 1.1104 1.1099 1.1173 1.0947 1.0948 1.095 1.0944 1.0949 1.095 1.0944 1.0949 1.0951 1.4014 1.401 1.3934 1.0968 1.394 1.0963 1.4069 1.0886 1.4063 1.0888 1.4911 1.1019 1.0994 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 2 7 7 7 8 8 9 6 6 6 13 13 14 6 6 6 10 10 24 6 6 6 11 11 26 1 1 1 8 8 12 9 9 9 12 12 29 3 3 3 10 10 11 7 7 7 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 21 21 21 45 45 46 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 16 5 16 16 12 8 9 23 9 23 23 13 14 15 14 15 15 10 24 25 24 25 25 11 26 27 26 27 27 8 12 28 12 28 28 12 29 30 29 30 30 10 11 31 11 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 22 22 45 46 47 46 47 47 106.5501 105.1524 99.4696 119.3903 111.9518 111.9179 118.2164 111.9838 112.3225 107.0238 109.8431 107.6883 107.7419 109.2648 109.486 111.6393 108.0534 109.1553 109.17 112.4842 109.6954 109.9159 109.4466 109.2071 105.8752 111.3593 109.9675 110.2953 109.1851 110.0893 105.7885 109.1031 108.8392 105.4047 111.1827 111.7929 110.3111 109.819 110.9092 110.7672 110.6663 109.7231 104.8637 104.1162 110.2485 108.5447 112.1456 109.6655 111.795 111.5597 111.2152 111.8354 107.3146 107.5445 107.126 111.9548 111.1856 111.5239 107.0908 107.54 107.2956 111.7231 111.6087 111.1987 107.563 107.2755 107.2321 120.02 120.1284 119.8503 120.2062 119.9759 119.8168 120.1799 120.0871 119.7322 120.095 119.8737 120.0312 120.1153 119.8289 120.0556 119.5522 120.22 120.2229 110.6759 112.5632 112.6052 106.9016 106.9176 106.8271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4 5 16 3 3 4 4 5 5 2 2 2 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 8 8 8 28 28 28 9 9 9 29 29 29 30 30 30 2 2 18 18 2 2 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 3 3 3 16 16 16 16 16 16 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 12 12 12 17 18 17 18 17 18 10 11 31 13 14 15 13 14 15 13 14 15 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 12 28 1 12 28 1 12 28 12 29 30 12 29 30 12 29 30 3 11 31 3 11 31 3 11 31 3 10 31 3 10 31 3 10 31 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 22 20 22 19 22 19 22 45 46 47 45 46 47 66.5739 -61.0791 -177.0067 95.3407 -84.2412 -152.4129 28.0052 -15.3154 165.1027 161.5121 -78.0189 44.7443 176.6047 58.4469 -62.5578 -59.2377 -177.3955 61.5998 58.8113 -59.3465 179.6488 -179.8873 -57.8236 58.1982 54.5819 176.6456 -67.3326 -62.4913 59.5724 175.5942 177.5632 56.3975 -59.899 -57.0998 -178.2655 65.438 59.9399 -61.2258 -177.5223 -57.0722 -176.8505 63.4247 61.9784 -57.7999 -177.5247 -179.4118 60.8098 -58.9149 -65.2789 174.9806 55.2703 175.8109 56.0704 -63.6399 57.2105 -62.53 177.7597 60.046 -60.4308 179.8737 -179.0527 60.4705 -59.225 -61.1425 178.3807 58.6852 66.8759 -53.1711 -176.9417 -55.3287 -175.3757 60.8538 -170.8084 69.1446 -54.626 58.2241 -179.1412 -63.1292 179.8458 -57.5196 58.4925 -64.4322 58.2025 174.2145 53.1141 -66.0717 169.099 173.3175 54.1317 -70.6976 -62.0724 178.7418 53.9125 -171.9834 -56.4655 67.1794 65.2384 -179.2437 -55.5988 -50.0057 65.5122 -170.8429 -179.7098 0.6546 -0.1267 -179.7623 179.6782 -0.6449 0.0956 179.7725 0.2692 -179.8521 179.9053 -0.2159 -0.2073 179.9596 -179.8853 0.2815 -0.378 -179.5726 179.7434 0.5488 0.3471 179.5416 -179.8201 -0.6256 89.9533 -150.4885 -29.6534 -89.2359 30.3223 151.1575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 282 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 47 47 47 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= 18145 NPrTT= 88945 LenC2= 14802 LenP2D= 44619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.35D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00207 0.00266 0.00269 0.00312 0.00434 0.00489 0.00617 0.00662 0.00755 0.01319 0.01556 0.01894 0.01930 0.02021 0.02065 0.02073 0.02085 0.02105 0.02111 0.02130 0.02134 0.03581 0.03919 0.04165 0.04403 0.04460 0.04795 0.04848 0.04938 0.05038 0.05153 0.05277 0.05301 0.05439 0.05508 0.05523 0.05537 0.05619 0.05891 0.06289 0.06549 0.06817 0.07161 0.07318 0.07742 0.08010 0.08313 0.08483 0.08770 0.09458 0.10392 0.11252 0.12625 0.12921 0.14509 0.14753 0.15180 0.15497 0.15904 0.15954 0.15970 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16015 0.16018 0.16024 0.16110 0.16209 0.17087 0.17541 0.18931 0.19863 0.20787 0.21243 0.21924 0.22027 0.23251 0.24151 0.24942 0.25010 0.26094 0.26942 0.27732 0.27966 0.28099 0.28329 0.28577 0.28706 0.29258 0.29551 0.29827 0.30304 0.31125 0.31778 0.32007 0.32321 0.32586 0.32706 0.32913 0.33000 0.33171 0.33356 0.33441 0.33526 0.33745 0.33810 0.34042 0.34096 0.34244 0.34245 0.34262 0.34280 0.34297 0.34393 0.34484 0.34707 0.34952 0.34970 0.36604 0.40358 0.41262 0.41828 0.44899 0.45055 0.45730 0.49389 0.62945 0.94624 RFO step: Lambda=-1.83689013D-08. 1 2 3 0.00137383 0.00000123 0.00000000 0.00000105 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.61923 3.54877 3.06155 3.07156 3.53043 2.80234 2.98101 2.93622 2.93691 2.10122 2.93881 2.94019 2.93565 2.90606 2.08469 2.09893 2.92871 2.08678 2.09714 2.89734 2.08061 2.90184 2.08880 2.08906 2.10737 2.09183 2.09049 2.08745 2.08818 2.09052 2.09158 2.08994 2.08886 2.09078 2.65234 2.65185 2.66702 2.06803 2.66770 2.06800 2.68526 2.07072 2.68417 2.07060 2.86679 2.09240 2.08537 2.08554 1.92256 1.86597 1.68800 2.09252 1.91892 1.93188 1.95997 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2.09893 2.92870 2.08678 2.09714 2.89728 2.08062 2.90185 2.08879 2.08907 2.10738 2.09183 2.09049 2.08745 2.08818 2.09052 2.09157 2.08993 2.08886 2.09078 2.65240 2.65189 2.66695 2.06804 2.66768 2.06800 2.68529 2.07073 2.68415 2.07060 2.86680 2.09239 2.08534 2.08555 1.92249 1.86607 1.68796 2.09245 1.91892 1.93198 1.96005 1.97339 1.99177 1.84974 1.90771 1.86097 1.87189 1.90995 1.91459 1.96247 1.87701 1.89872 1.89909 1.97878 1.94132 1.91441 1.88804 1.86644 1.87028 1.95552 1.92784 1.91718 1.89354 1.90409 1.86312 1.90268 1.92312 1.78951 1.93919 1.96474 1.93880 1.91954 1.92833 1.92894 1.91110 1.89793 1.87726 1.87026 1.96848 1.88852 1.96917 1.84500 1.91657 1.93937 1.92297 1.95778 1.88169 1.88593 1.87317 1.96066 1.92187 1.93935 1.87094 1.88525 1.88274 1.95331 1.95257 1.91937 1.88672 1.87272 1.87570 2.06209 2.05938 2.16164 2.05003 2.10723 2.12583 2.04952 2.10680 2.12683 2.11565 2.08125 2.08628 2.11621 2.08049 2.08649 2.07333 2.10467 2.10495 1.93228 1.94751 1.94767 1.87269 1.87222 1.88809 1.44899 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-0.00229 -3.12101 -3.14013 0.02433 0.00065 3.11937 3.13864 -0.02582 1.54687 -2.65180 -0.53716 -1.57144 0.51308 2.62771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.007633 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.590237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 10 3 4 5 16 12 7 8 9 23 13 14 15 10 24 25 11 26 27 12 28 12 29 30 31 32 33 34 35 36 37 38 39 40 17 18 19 41 20 42 21 43 21 44 22 45 46 47 1.9152 1.8779 1.6201 1.6254 1.8682 1.4829 1.5775 1.5538 1.5541 1.1119 1.5552 1.5559 1.5535 1.5378 1.1032 1.1107 1.5498 1.1043 1.1098 1.5332 1.101 1.5356 1.1053 1.1055 1.1152 1.107 1.1062 1.1046 1.105 1.1063 1.1068 1.1059 1.1054 1.1064 1.4036 1.4033 1.4113 1.0944 1.4117 1.0943 1.421 1.0958 1.4204 1.0957 1.517 1.1072 1.1035 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 7 7 7 8 8 9 6 6 6 13 13 14 6 6 6 10 10 24 6 6 6 11 11 26 1 1 1 8 8 12 9 9 9 12 12 29 3 3 3 10 10 11 7 7 7 32 32 33 7 7 7 35 35 36 7 7 7 38 38 39 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 21 21 21 45 45 46 2 2 2 2 2 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 16 5 16 16 12 8 9 23 9 23 23 13 14 15 14 15 15 10 24 25 24 25 25 11 26 27 26 27 27 8 12 28 12 28 28 12 29 30 29 30 30 10 11 31 11 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 22 22 45 46 47 46 47 47 110.1545 106.9122 96.7153 119.8926 109.9462 110.6887 112.2981 113.0655 114.1174 105.9828 109.3064 106.6255 107.2531 109.4326 109.698 112.4383 107.5457 108.7894 108.8103 113.3772 111.2257 109.6883 108.1784 106.9395 107.1586 112.0436 110.4556 109.8459 108.4946 109.0957 106.7483 109.0192 110.1883 102.5285 111.1107 112.571 111.079 109.9774 110.4857 110.5218 109.5001 108.7444 107.5577 107.1536 112.7961 108.204 112.8233 105.7114 109.8064 111.119 110.1789 112.1732 107.812 108.0553 107.3237 112.3367 110.1158 111.1174 107.1963 108.0175 107.8718 111.9166 111.8742 109.972 108.0998 107.2996 107.4699 118.1424 117.9921 123.8609 117.4535 120.7383 121.8028 117.4243 120.7155 121.858 121.2168 119.2476 119.5352 121.249 119.204 119.5466 118.7953 120.5906 120.601 110.7133 111.584 111.5958 107.2941 107.272 108.1767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 4 5 16 3 3 4 4 5 5 2 2 2 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 7 8 8 8 23 23 23 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 8 8 8 28 28 28 9 9 9 29 29 29 30 30 30 2 2 18 18 2 2 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 19 20 20 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 3 3 3 16 16 16 16 16 16 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 12 12 12 17 18 17 18 17 18 10 11 31 13 14 15 13 14 15 13 14 15 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 12 28 1 12 28 1 12 28 12 29 30 12 29 30 12 29 30 3 11 31 3 11 31 3 11 31 3 10 31 3 10 31 3 10 31 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 22 20 22 19 22 19 22 45 46 47 45 46 83.0701 -48.7258 -162.7807 88.2298 -92.5256 -157.4521 21.7925 -22.7214 156.5233 150.338 -84.907 36.7701 176.2944 58.529 -62.694 -57.9486 -175.714 63.063 59.8427 -57.9227 -179.1457 -177.9012 -55.7268 62.6398 53.8011 175.9755 -65.6579 -61.8305 60.3439 178.7106 176.6576 55.5733 -61.9177 -55.6326 -176.7169 65.7921 59.5969 -61.4874 -178.9784 -52.8202 -172.2471 68.2574 66.2847 -53.1422 -172.6377 -176.0197 64.5533 -54.9421 -68.1704 172.4311 52.9715 172.8947 53.4962 -65.9633 55.2127 -64.1858 176.3546 61.4387 -60.0536 -179.4007 -177.1817 61.326 -58.021 -60.2908 178.2169 58.8698 68.5657 -53.0607 -178.3699 -55.2884 -176.9148 57.776 -170.4144 67.9592 -57.35 56.9432 177.9388 -63.1339 179.1527 -59.8516 59.0757 -64.912 56.0836 175.0109 57.5223 -67.2163 172.7655 178.4634 53.7248 -66.2934 -55.3966 179.8649 59.8466 -177.2267 -55.6278 62.0067 61.1877 -177.2134 -59.5789 -56.078 65.5209 -176.8445 179.1053 -0.0663 -0.0914 -179.2631 -179.1963 0.2741 0.0016 179.472 0.1561 179.9422 179.3184 -0.8956 0.0263 -179.7686 -179.4377 0.7674 -0.1317 -178.8215 -179.9172 1.393 0.0373 178.7269 179.8315 -1.4789 88.7951 -151.7738 -30.616 -89.8709 29.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.6980999999998 AuxInfo=1/0/N:22,13,14,15,19,20,9,17,18,11,8,21,6,16,10,12,7,1,4,5,3,2/E:(2,3,4)(5,6)(8,9)(19,20)/CRV:5.3,6.3,8.3,9.3,12.3,14.3,19.1,20.1/rA:47ClSOO1O1CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s1s8;s9;s3s10s11;s7;s7;s7;s2;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507108 0.000000 2.848294 1.689952 0.000000 5.005743 1.442943 2.515403 0.000000 5.259605 1.444659 2.493849 2.493019 0.000000 3.217603 5.559633 4.228400 5.583840 5.941568 0.000000 4.608680 7.025088 5.755516 6.986468 7.279671 1.564577 0.000000 2.716446 5.192149 3.726531 5.613232 5.365590 1.543910 2.576833 0.000000 3.812799 4.731134 3.775076 4.477905 5.121569 1.542993 2.581201 2.526216 0.000000 1.802607 3.936625 2.350376 4.569087 4.247340 2.552423 3.942912 1.526124 2.958404 0.000000 3.199210 3.325528 2.437698 3.074338 3.977964 2.539218 3.939195 2.963615 1.531490 2.546382 0.000000 2.721845 2.689490 1.440593 3.141417 3.065788 2.963519 4.425377 2.528603 2.505152 1.538734 1.530126 0.000000 5.473948 7.703235 6.564647 7.385208 8.111542 2.534142 1.543026 3.919942 3.017689 5.085720 4.405093 5.309081 0.000000 4.787743 7.986764 6.534171 8.112198 8.258912 2.537650 1.543077 3.007857 3.925068 4.415604 5.074895 5.316348 2.497555 0.000000 5.603907 7.318621 6.233560 7.337046 7.281925 2.567682 1.539165 3.090849 3.087133 4.492399 4.506547 4.803931 2.511684 2.511955 0.000000 4.952868 1.709162 2.593762 2.616716 2.617563 6.784853 8.319300 6.300274 6.155989 4.858418 4.676983 3.970182 9.014345 9.108915 8.762477 0.000000 5.642294 2.698453 3.443021 3.852597 2.971750 7.646867 9.154788 6.918904 7.148915 5.444694 5.751297 4.769074 10.005295 9.839614 9.496332 1.401361 0.000000 5.190750 2.699630 3.328673 3.018107 3.887900 7.230509 8.784936 6.944755 6.611970 5.521525 5.084856 4.698749 9.309973 9.545070 9.418696 1.401032 2.425111 0.000000 6.443376 3.993916 4.613039 5.003378 4.358489 8.778109 10.307395 8.030459 8.368072 6.518927 6.940696 5.996736 11.145980 10.894021 10.740043 2.422883 1.393441 2.799787 0.000000 6.050711 3.995029 4.528204 4.392111 5.029854 8.417103 9.979666 8.052810 7.913396 6.583352 6.398225 5.940969 10.524914 10.628095 10.671483 2.422794 2.799365 1.394037 2.430865 0.000000 6.629606 4.513128 5.067054 5.229586 5.227611 9.130301 10.690182 8.548924 8.713026 7.030455 7.225820 6.506404 11.389604 11.264034 11.286045 2.803989 2.426374 2.426616 1.406945 1.406344 0.000000 7.797025 6.004175 6.495891 6.681224 6.679204 10.474691 12.032104 9.866793 10.129336 8.345954 8.648512 7.932255 12.728486 12.521576 12.680342 4.295021 3.791792 3.792086 2.512879 2.512400 1.491067 0.000000 2.764649 5.752895 4.329137 5.717515 6.369873 1.120354 2.174735 2.165633 2.165546 2.797878 2.759082 3.323108 2.724199 2.733105 3.508866 6.782730 7.713063 7.027152 8.733163 8.132267 8.926863 10.203838 0.000000 2.854060 6.072740 4.506396 6.578993 6.263958 2.183783 2.801666 1.109394 3.490756 2.164982 3.959733 3.486361 4.201643 2.613983 3.442275 7.010910 7.534985 7.605630 8.544182 8.606616 9.041465 10.277266 2.490082 0.000000 3.698108 5.393124 4.129348 5.872221 5.274879 2.186446 2.808013 1.109160 2.829816 2.161721 3.416601 2.841401 4.243349 3.356154 2.719634 6.636142 7.148975 7.450385 8.338429 8.598937 9.004133 10.357311 3.092524 1.770360 0.000000 4.539004 5.397861 4.588318 4.871308 5.906442 2.185134 2.799719 3.492051 1.107597 3.972471 2.164970 3.465072 2.620675 4.209451 3.416535 6.801967 7.907533 7.097363 9.098156 8.402111 9.324866 10.726253 2.504479 4.339059 3.836105 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7.124146 8.635973 6.474989 6.463299 5.057955 5.050698 4.154371 9.438400 9.438064 8.969778 0.000000 5.974093 2.816698 3.525486 4.103264 3.163840 7.691609 9.150174 6.789705 7.208313 5.387363 5.923468 4.756572 10.125729 9.827929 9.371457 1.403557 0.000000 5.999436 2.814333 3.572190 3.135892 4.113500 7.850611 9.403824 7.368409 7.143727 5.917813 5.630030 5.003303 10.055852 10.204303 9.892766 1.403299 2.476705 0.000000 6.844584 4.126084 4.713219 5.236120 4.554744 8.911187 10.390192 7.965710 8.505906 6.515000 7.178465 6.024847 11.374517 10.971620 10.676414 2.405888 1.411326 2.837445 0.000000 6.865131 4.124584 4.747145 4.528276 5.251050 9.046374 10.610818 8.457536 8.451510 6.953746 6.940922 6.218502 11.312542 11.304950 11.130706 2.405605 2.836872 1.411688 2.445635 0.000000 7.263663 4.663168 5.239401 5.428996 5.450700 9.541947 11.078393 8.741597 9.077557 7.233100 7.638836 6.674285 11.937128 11.675099 11.505360 2.795035 2.467752 2.467952 1.420979 1.420400 0.000000 8.466998 6.179882 6.688905 6.894601 6.917058 10.940354 12.476710 10.094830 10.542537 8.577352 9.101827 8.125374 13.352625 12.993414 12.934568 4.311901 3.855701 3.855927 2.552382 2.552017 1.517042 0.000000 2.846586 6.007251 4.463352 6.306107 6.420746 1.111919 2.165815 2.153884 2.162594 2.805093 2.779636 3.328449 2.735568 2.724721 3.522385 7.254797 7.898657 7.818961 9.028920 8.959284 9.526709 10.874971 0.000000 2.914848 6.159352 4.577370 7.029601 6.132311 2.207343 2.845009 1.103173 3.507722 2.154161 3.972502 3.473262 4.260086 2.682214 3.486522 7.182027 7.378933 8.058457 8.454547 9.045477 9.241193 10.515806 2.503450 0.000000 3.792038 5.296074 4.130649 6.163394 4.921298 2.193342 2.878745 1.110708 2.818322 2.143338 3.390952 2.803541 4.310608 3.465639 2.826236 6.597696 6.797010 7.637352 8.035157 8.748208 8.943175 10.319633 3.082479 1.781469 0.000000 4.645145 5.535705 4.671155 5.329912 5.847255 2.198718 2.852975 3.503039 1.104277 3.985773 2.169587 3.475809 2.684826 4.262721 3.507254 7.179181 8.048132 7.718519 9.331882 9.052383 9.799234 11.263308 2.510268 4.366658 3.834876 0.000000 4.720895 4.851732 4.186305 5.015087 4.699129 2.194992 2.894940 2.821478 1.109757 3.376763 2.181465 2.800084 3.466655 4.330127 2.856007 6.586733 7.234743 7.411594 8.595498 8.742794 9.287269 10.778176 3.089413 3.843507 2.650554 1.776872 0.000000 2.407309 4.159142 2.647726 5.379427 4.191706 3.550668 4.814990 2.208369 3.986218 1.101014 3.513051 2.185681 6.088816 5.112317 5.227722 4.858126 4.901976 5.844416 5.954160 6.740938 6.806408 8.087152 3.817130 2.511349 2.492755 5.033567 4.211686 0.000000 4.300671 3.161935 2.779873 2.824304 3.777714 3.532509 4.816029 3.975268 2.196076 3.502918 1.105343 2.170943 5.111096 6.079092 5.252213 4.840275 5.848633 5.346868 7.128587 6.728109 7.525683 9.014863 3.795837 5.016303 4.209479 2.511922 2.499748 4.338071 0.000000 2.891733 3.970048 2.728683 3.908502 4.848176 2.855295 4.305208 3.381919 2.196642 2.836349 1.105485 2.161282 4.603197 5.258220 5.221528 5.238305 6.199637 5.585601 7.333285 6.828035 7.625176 9.028483 2.607139 4.198116 4.066291 2.507499 3.102704 3.829722 1.783569 0.000000 3.800388 2.768295 2.115645 3.668617 2.525209 3.368734 4.652730 2.771240 2.784915 2.126102 2.182229 1.115170 5.637765 5.631831 4.723145 4.287786 4.721815 5.339842 6.078696 6.564081 6.897393 8.368968 3.993841 3.762043 2.578890 3.787069 2.596646 2.465358 2.507757 3.088218 0.000000 5.239615 7.967598 6.669635 7.929513 8.308876 2.750857 2.210059 4.204141 3.309961 5.187530 4.462566 5.457083 1.106950 2.811751 3.504711 9.404959 10.164062 9.890894 11.348844 11.107229 11.798939 13.176010 2.466658 4.432561 4.795438 2.822807 3.996532 6.190881 5.151441 4.325034 5.929180 0.000000 6.513996 8.951214 7.777359 9.000498 8.997020 3.523009 2.197536 4.787556 4.121109 6.082359 5.560345 6.405128 1.106241 2.686793 2.805053 10.505798 11.152661 11.150138 12.405306 12.402466 13.001258 14.412098 3.708054 4.932083 5.043394 3.733098 4.385318 6.971882 6.183131 5.706560 6.608791 1.788372 0.000000 5.990593 7.597298 6.643022 7.462864 7.702165 2.892469 2.221573 4.348126 2.808975 5.390269 4.232137 5.308206 1.104632 3.495160 2.755694 9.249759 10.016654 9.848469 11.311154 11.163946 11.853452 13.307045 3.221065 4.875869 4.565827 2.164979 3.055141 6.377109 4.654593 4.483393 5.484873 1.789835 1.780933 0.000000 4.752256 8.064691 6.572212 8.760767 7.929073 2.899881 2.224554 2.799579 4.364147 4.211708 5.384750 5.305931 3.496809 1.105017 2.761572 9.248045 9.483546 10.110045 10.592036 11.148659 11.386825 12.668878 3.203380 2.154151 3.062967 4.882197 4.594084 4.642863 6.370225 5.600495 5.474618 3.855945 3.695280 4.383662 0.000000 5.933690 9.170635 7.744596 9.616909 9.101518 3.526285 2.197376 4.107915 4.802113 5.551776 6.079855 6.403538 2.688868 1.106255 2.802005 10.504730 10.894747 11.277713 12.053747 12.395845 12.772201 14.095636 3.702256 3.726501 4.376592 4.937523 5.062080 6.178700 6.967277 6.223305 6.602139 3.095492 2.391078 3.694255 1.779796 0.000000 4.408164 8.246035 6.631797 8.702049 8.441172 2.758049 2.210580 3.313816 4.212280 4.481683 5.165072 5.459969 2.809047 1.106817 3.505499 9.408963 9.853894 10.055015 10.924949 11.103417 11.522249 12.794299 2.456354 2.838628 4.007223 4.427192 4.809271 5.174802 6.168883 5.058010 5.926976 2.659046 3.087468 3.853643 1.789610 1.788956 0.000000 5.633662 7.203555 6.207761 7.828714 6.678606 2.888733 2.217876 2.850010 3.583832 4.272844 4.819890 4.767391 3.510670 2.795494 1.105947 8.685053 8.928045 9.712310 10.207439 10.891160 11.133916 12.532156 3.871110 3.074015 2.244426 4.180407 3.159805 4.708796 5.504336 5.499220 4.445852 4.385435 3.807647 3.803088 2.571535 3.189536 3.802500 0.000000 6.085856 6.976305 6.222758 7.242622 6.552601 2.876900 2.216911 3.545084 2.865878 4.770038 4.310392 4.752886 2.802271 3.511042 1.105378 8.669298 9.146398 9.585664 10.501648 10.881363 11.314851 12.783331 3.870085 4.147675 3.106071 3.097835 2.259508 5.462147 4.736200 5.050922 4.434605 3.805603 3.205764 2.574660 3.804231 3.809486 4.385138 1.790132 0.000000 6.705561 8.488144 7.498085 8.857504 8.083261 3.557797 2.193518 4.155368 4.173969 5.631554 5.660478 6.019269 2.746500 2.754380 1.106394 10.075084 10.463546 10.995755 11.765902 12.235327 12.606661 14.030993 4.343743 4.314996 3.841642 4.327281 3.863772 6.247804 6.268019 6.213214 5.821057 3.787923 2.566511 3.043701 3.061062 2.570113 3.792757 1.781841 1.783329 0.000000 5.959964 2.930574 3.566947 4.416195 2.718090 7.382929 8.754909 6.360831 6.963443 5.076857 5.840863 4.537324 9.833644 9.416030 8.828616 2.176634 1.094357 3.459554 2.194846 3.930961 3.467723 4.745526 7.720144 6.935499 6.217474 7.882559 6.860694 4.475533 5.829054 6.274396 4.291168 9.978342 10.816121 9.741550 8.991627 10.454427 9.546349 8.293663 8.616512 9.898450 0.000000 6.001509 2.926267 3.645600 2.684862 4.418664 7.669048 9.212746 7.403706 6.843904 6.023010 5.305095 4.979693 9.704951 10.092230 9.774780 2.176142 3.459425 1.094336 3.931520 2.195732 3.468093 4.746054 7.573905 8.153637 7.741318 7.279168 7.183252 6.147093 4.909413 5.161238 5.414730 9.481887 10.809589 9.433970 10.117134 11.142436 9.905167 9.717142 9.416343 10.862670 4.348711 0.000000 7.438994 4.985402 5.493018 6.206668 5.151718 9.517322 10.945363 8.443591 9.213694 7.043924 7.968589 6.705067 12.024888 11.443415 11.158861 3.402160 2.168817 3.933223 1.095779 3.439424 2.180611 2.755949 9.679638 8.849105 8.442707 10.100333 9.247366 6.344783 7.982025 8.173243 6.672368 12.043959 13.023595 12.008451 10.970183 12.513400 11.432404 10.597654 11.031915 12.227657 2.523608 5.027283 0.000000 7.471372 4.982872 5.543906 5.122268 6.218703 9.740387 11.314317 9.253726 9.123502 7.752668 7.584582 7.011453 11.919593 12.005104 11.920848 3.401572 3.932581 2.168615 3.439533 1.095714 2.180160 2.755787 9.562899 9.831809 9.619321 9.636895 9.488916 7.615303 7.337683 7.353420 7.444253 11.635761 13.017834 11.760241 11.909071 13.092822 11.732849 11.744270 11.666875 13.019860 5.026657 2.524094 4.346256 0.000000 9.395165 6.635145 7.391648 7.251639 7.267643 11.706062 13.236594 10.879776 11.208750 9.379851 9.764250 8.815213 14.097687 13.828726 13.618374 4.804789 4.341298 4.346589 3.072782 3.080202 2.171552 1.107249 11.697651 11.358749 11.034582 11.913454 11.374336 8.897148 9.577058 9.755715 8.968732 13.961099 15.163529 13.987940 13.509201 14.925252 13.677621 13.214403 13.399920 14.718395 5.184578 5.193256 3.178349 3.191984 0.000000 8.600339 6.673227 7.042049 7.236179 7.599986 11.233271 12.790498 10.471478 10.854461 8.935917 9.376582 8.508792 13.590278 13.275646 13.364122 4.833553 4.616572 4.106875 3.429741 2.714184 2.179653 1.103531 11.062646 10.866918 10.799831 11.512531 11.188719 8.522500 9.304649 9.176382 8.876789 13.326037 14.658695 13.564017 13.006183 14.381647 12.990041 13.021786 13.236306 14.459314 5.579450 4.829294 3.754488 2.506923 1.780521 0.000000 8.579386 6.674367 7.021470 7.578927 7.266081 11.148427 12.651840 10.179561 10.881863 8.684551 9.502986 8.402447 13.622786 13.062415 13.086167 4.833979 4.109576 4.614847 2.718836 3.426238 2.179867 1.103620 11.097250 10.505899 10.382094 11.671144 11.102588 8.076094 9.518446 9.452385 8.618069 13.467985 14.655030 13.648843 12.654089 14.160366 12.870771 12.606083 13.007240 14.167325 4.833247 5.576660 2.515409 3.748863 1.780340 1.787621 0.000000 0.5651612 0.0953634 0.0897303 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= 263 264 264 265 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 88945 LenC2= 14524 LenP2D= 43511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 263 263 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1744.26849773368 -1744.33088662294 -0.062388889263 -1744.81559576222 -0.484709139275 -1743.41526670895 1.400329053267 -1744.88594033290 -1.470673623950 -1745.03118678574 -0.145246452842 -1745.03672368536 -0.005536899619 -1745.03761541939 -0.000891734022 -1745.03783506886 -0.000219649470 -1745.03784425114 -0.000009182287 -1745.03773691878 0.000107332368 -1745.03774030692 -0.000003388148 -1745.03773864207 0.000001664855 -1745.03774130550 -0.000002663436 -1745.03774135048 -0.000000044974 -1745.03774135342 -0.000000002941 -1745.03774135351 -0.000000000087 -1745.03774135360 -0.000000000094 -1745.03774135361 -0.000000000010 -1745.03774135 19 1.740315945409e+03 -8.570591446760e+03 2.852601646638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. 8.85032776e-01 -9.70367453e-01 -5.52796338e-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 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009024758 -0.028850957 0.023527384 0.019472062 -0.100695189 0.011202834 -0.003823725 -0.053530933 0.003934025 -0.031827511 0.113186113 0.149738022 -0.007263739 0.074920664 -0.173907821 -0.003322851 0.000579391 0.002587742 -0.001548412 -0.003422839 0.003043676 -0.006959506 -0.004464119 -0.003444246 -0.003517924 0.002367231 0.006093075 -0.003653537 0.017240095 -0.028847826 -0.000238821 0.010496223 0.007125935 -0.009948427 0.002721315 -0.000644512 -0.000396473 0.001541148 -0.000458414 -0.000666476 0.000076480 -0.000844811 -0.000039835 0.001464018 -0.000333713 0.055481014 -0.032975255 0.007721683 -0.008709030 0.005247217 -0.016615172 -0.011999032 0.006064704 0.013446496 0.001354425 -0.000097815 0.000600888 0.000514903 0.000146325 0.000425587 0.004073305 -0.004365238 0.000109460 0.011794135 -0.007525724 0.001855038 -0.001344302 0.003231268 -0.004367396 0.004445484 0.002075673 -0.000028904 0.002920935 0.001442629 0.000356719 0.002474755 -0.000623283 -0.001031640 0.001041888 0.000014278 -0.001909841 -0.002550608 0.003753067 0.006408751 -0.001531516 -0.002876001 -0.004073976 -0.001024441 -0.001885419 -0.004293484 -0.004461669 -0.002813943 0.002317806 0.003016826 -0.005077573 0.005596458 -0.007497994 -0.000542288 -0.001565321 0.000581673 0.005818262 0.001033981 0.000841886 -0.002529876 -0.006193241 -0.007493661 0.001332202 0.000049249 0.003130134 -0.004167740 0.005845144 0.001414833 -0.002341600 -0.006495204 0.001340594 0.006415511 0.000823503 -0.007093880 -0.000778575 0.000438870 -0.001270326 0.000706871 0.001173394 -0.000802285 0.000737025 -0.001121287 0.002269091 -0.001483695 -0.003248858 0.001240204 -0.001356932 0.003692598 0.003320358 0.002081601 0.000427879 -0.000841785 -0.000561067 0.003345101 0.000074503 -0.000693246 -0.003495625 0.173907821 0.025920526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1745.12332495506 -1745.12333827282 -0.000013317757 -1745.12333582265 0.000002450165 -1745.12333837186 -0.000002549205 -1745.12333843956 -0.000000067700 -1745.12333844432 -0.000000004768 -1745.12333844651 -0.000000002189 -1745.12333844685 -0.000000000333 -1745.12333844691 -0.000000000065 -1745.12333844694 -0.000000000027 -1745.12333845 10 1.738184386176e+03 -8.408231400794e+03 2.773057597586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.673916 -88.311048 -18.799305 -18.781588 -18.780433 -9.970351 -9.964473 -9.964366 -9.948247 -9.944135 -9.943400 -9.934699 -9.934248 -9.912934 -9.912707 -9.905767 -9.900598 -9.892186 -9.891634 -9.880048 -9.878822 -9.878450 -9.152682 -7.901837 -6.978092 -6.965005 -6.964876 -5.921571 -5.920236 -5.919018 -0.995576 -0.918123 -0.894315 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561.772068 1.738184386176D+03 PT9737.800S 2018-04-13T01:43:58.000+02:00 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 Cl S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.015510 1.105527 -0.466266 -0.531954 -0.544127 0.016487 0.352130 -0.484033 -0.489565 -0.506325 -0.463469 0.045922 -0.765089 -0.765456 -0.774380 -0.062398 -0.245150 -0.218800 -0.371083 -0.371126 0.487108 -0.814449 0.218595 0.250802 0.218730 0.219353 0.208433 0.296777 0.260469 0.226753 0.253513 0.217331 0.213839 0.220921 0.217987 0.214263 0.220769 0.217087 0.224798 0.216745 0.276601 0.273054 0.250703 0.250730 0.245988 0.234165 0.233601 0.00000 -9.97035 -9.96447 -9.96437 -9.94825 -9.94414 -9.94340 -9.93470 -9.93425 -9.91293 -9.91271 -9.90577 -9.90060 -9.89219 -9.89163 -9.88005 -9.87882 -9.87845 -9.15268 -7.90184 -6.97809 -6.96501 -6.96488 -5.92157 -5.92024 -5.91902 -0.99558 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1.79754 1.79588 1.79615 0.20983 0.20949 0.20793 0.69589 0.67943 0.70234 0.56564 0.44642 0.26216 1.13272 0.85894 0.96812 0.97287 0.97895 1.01135 1.30814 0.28526 0.39328 0.48944 1.13288 0.85886 0.98315 1.01508 1.22149 1.06447 0.97080 0.48874 0.40080 0.36247 1.13287 0.85888 0.98171 1.01627 1.20109 1.18498 0.87102 0.49093 0.46769 0.31298 1.17436 0.81406 0.71944 0.60536 0.85454 0.87006 0.87907 -0.03148 0.01662 0.06690 1.17442 0.81401 0.72425 0.50477 0.84721 0.85067 0.85020 0.03675 -0.06324 -0.06638 1.17427 0.81413 0.72043 0.65073 0.84210 0.93133 0.89411 0.05557 0.25055 0.15073 1.17427 0.81418 0.71849 0.66012 0.86215 0.88246 0.91838 0.10271 0.13262 0.22760 1.17455 0.81385 0.72340 0.79888 0.92270 0.79829 0.80061 0.12901 0.10001 0.18384 1.17426 0.81416 0.72164 0.64111 0.86179 0.92640 0.88540 0.07629 0.21876 0.13291 1.17445 0.81401 0.74289 0.54484 0.70577 0.90666 0.93275 -0.05221 0.04006 0.13785 1.17427 0.81424 0.72384 0.71497 0.90220 0.91304 0.88455 0.21656 0.22756 0.17510 1.17427 0.81424 0.72375 0.71425 0.90772 0.87554 0.91654 0.22331 0.15354 0.24081 1.17426 0.81425 0.72274 0.71676 0.91498 0.90250 0.88563 0.23457 0.21070 0.17918 1.17444 0.81391 0.75266 0.57301 0.78400 0.84238 0.95218 0.01053 0.15420 -0.03577 1.17439 0.81405 0.75674 0.53878 0.89170 0.78788 0.93293 0.08492 0.13728 0.12096 1.17439 0.81405 0.75709 0.54121 0.88036 0.79974 0.93183 0.04180 0.17879 0.11990 1.17440 0.81406 0.75399 0.54980 0.87653 0.80552 0.92728 0.09478 0.21954 0.14119 1.17440 0.81406 0.75407 0.55047 0.88055 0.79964 0.92897 0.12617 0.18777 0.14220 1.17447 0.81405 0.76397 0.38620 0.87157 0.77668 0.90887 -0.04766 0.10879 -0.20985 1.17418 0.81433 0.72352 0.73385 0.88116 0.91442 0.94030 0.15675 0.20881 0.24985 0.51286 0.27484 0.51397 0.23207 0.51052 0.27318 0.51635 0.25856 0.51391 0.28107 0.51221 0.20106 0.51138 0.25131 0.50904 0.25838 0.50728 0.24864 0.51090 0.27474 0.51105 0.27999 0.51324 0.26889 0.51366 0.27304 0.51096 0.27975 0.51065 0.27114 0.51305 0.27274 0.51250 0.26683 0.51053 0.27726 0.50754 0.21249 0.50676 0.20818 0.51403 0.24023 0.51393 0.23948 0.50515 0.25002 0.50910 0.25848 0.50906 0.25910 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 Cl S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.079732 0.956412 -0.399080 -0.498731 -0.518426 0.031076 0.327335 -0.483957 -0.492990 -0.445140 -0.452733 0.052934 -0.746323 -0.743982 -0.755554 -0.021542 -0.239637 -0.239153 -0.357088 -0.358301 0.452901 -0.797179 0.212301 0.253965 0.216296 0.225086 0.205019 0.286726 0.237312 0.232586 0.244075 0.214357 0.208961 0.217873 0.213305 0.209282 0.218204 0.214215 0.220670 0.212215 0.279964 0.285061 0.245742 0.246593 0.244831 0.232414 0.231838 0.00000 9.50662848e-01 -8.99984684e-01 -5.30153285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4163 -2.2875 -1.3475 3.5899 -104.0379 -164.2405 -145.4775 -12.8580 2.2551 4.7727 33.8807 -26.3218 -7.5589 -12.8580 2.2551 4.7727 251.4037 -19.5117 -33.9985 7.3238 -51.3558 -5.9591 38.7166 -18.5002 -19.0337 2.2399 -12309.6101 -1769.0519 -895.7352 -389.4491 76.8726 -133.8884 -9.7883 14.5395 7.1528 -2635.6146 -2369.3339 -457.3587 28.7272 -11.6634 -46.6702 0 -1745.1233384 2.805E-9 1.183E-5 25.1894809,-19.5696407,-5.6198401,-9.5596329,1.6766168,3.5483872 C01 [X(C17H25Cl1O3S1)] 0.9506628 -0.8999847 -0.5301533 @ -0.000006277 0.000004659 -0.000013748 0.000045589 0.000027805 -0.000005580 -0.000018554 -0.000018153 0.000009824 -0.000008791 -0.000021374 -0.000008505 0.000004516 -0.000000129 0.000029358 -0.000001568 0.000003631 -0.000008971 0.000022917 0.000000665 0.000001669 -0.000032297 0.000013026 0.000003912 -0.000004151 -0.000005105 -0.000001419 0.000042210 0.000009408 0.000001374 0.000017263 -0.000009552 0.000000065 -0.000014942 -0.000000906 0.000014872 -0.000011233 0.000003477 0.000011033 -0.000009812 -0.000007063 -0.000009244 -0.000008108 0.000015169 -0.000009197 -0.000054821 0.000013566 -0.000002345 0.000034642 -0.000005225 0.000007705 0.000018856 -0.000022500 -0.000004806 -0.000007584 0.000014920 -0.000002694 -0.000013917 -0.000012388 -0.000003134 -0.000002006 0.000001305 0.000005626 0.000012328 -0.000012905 -0.000001026 0.000003445 -0.000004813 -0.000003158 -0.000000066 0.000002042 -0.000007012 0.000004691 0.000006782 -0.000001789 -0.000000234 -0.000003126 0.000009872 0.000002028 -0.000001101 0.000012216 -0.000004335 -0.000006439 -0.000005433 -0.000002201 -0.000004736 0.000008607 -0.000002699 -0.000007149 -0.000000408 0.000006498 0.000007676 -0.000002648 -0.000000804 -0.000002015 -0.000005827 0.000006264 -0.000001203 0.000002280 0.000002066 -0.000009607 0.000003149 -0.000000671 0.000011898 -0.000001520 0.000004958 0.000005859 -0.000005063 -0.000001205 0.000005188 -0.000013122 -0.000002089 0.000011025 0.000007829 -0.000002158 -0.000000594 0.000006040 0.000006672 0.000008276 0.000004144 -0.000002581 0.000007411 -0.000000401 -0.000000445 -0.000009757 0.000005199 -0.000002245 0.000005848 -0.000004182 -0.000002007 -0.000010587 -0.000000797 -0.000007442 -0.000004908 -0.000010546 -0.000002379 0.000002755 -0.000010007 -0.000007322 -0.000001056 -0.000002193 319.6980999999998 AuxInfo=1/0/N:22,13,14,15,19,20,9,17,18,11,8,21,6,16,10,12,7,1,4,5,3,2/E:(2,3,4)(5,6)(8,9)(19,20)/CRV:5.3,6.3,8.3,9.3,12.3,14.3,19.1,20.1/rA:47ClSOO1O1CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s1s8;s9;s3s10s11;s7;s7;s7;s2;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000289895 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H25ClO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.6980999999998 0 1 AuxInfo=1/0/N:22,13,14,15,19,20,9,17,18,11,8,21,6,16,10,12,7,1,4,5,3,2/E:(2,3,4)(5,6)(8,9)(19,20)/CRV:5.3,6.3,8.3,9.3,12.3,14.3,19.1,20.1/rA:47ClSOO1O1CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s1s8;s9;s3s10s11;s7;s7;s7;s2;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17912.inp" -scrdir="/scratch/" chk=000289895-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 000289895 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 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000087 0.000020 0.102988 0.024867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.8661118493 286 652 286 92 92 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 47 47 47 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 0 319.6980999999998 AuxInfo=1/0/N:22,13,14,15,19,20,9,17,18,11,8,21,6,16,10,12,7,1,4,5,3,2/E:(2,3,4)(5,6)(8,9)(19,20)/CRV:5.3,6.3,8.3,9.3,12.3,14.3,19.1,20.1/rA:47ClSOO1O1CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s1s8;s9;s3s10s11;s7;s7;s7;s2;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947176 0.000000 3.070588 1.877928 0.000000 5.672915 1.620102 2.871917 0.000000 5.658683 1.625396 2.818588 2.809163 0.000000 3.338435 5.720857 4.353662 6.104809 5.869644 0.000000 4.711981 7.164690 5.894132 7.501111 7.132325 1.577481 0.000000 2.820032 5.271020 3.808271 6.055272 5.235548 1.553778 2.612133 0.000000 3.938468 4.843350 3.864724 4.937339 5.034935 1.554146 2.628180 2.535025 0.000000 1.915216 4.074192 2.427131 5.016412 4.295112 2.583660 3.991648 1.537822 2.978073 0.000000 3.323690 3.517496 2.514304 3.586589 4.084114 2.573956 3.999570 2.975839 1.549807 2.556407 0.000000 2.836463 2.799819 1.482936 3.561586 3.158149 2.992230 4.481990 2.532594 2.527071 1.533205 1.535587 0.000000 5.575295 7.894215 6.715667 7.927892 8.021762 2.557208 1.555152 3.960852 3.067146 5.138535 4.469285 5.369479 0.000000 4.845852 8.155664 6.676317 8.655280 8.147137 2.561984 1.555879 3.057865 3.974012 4.464307 5.130776 5.368503 2.509609 0.000000 5.758115 7.392961 6.396277 7.801171 7.023947 2.602394 1.553478 3.153705 3.177904 4.582456 4.616105 4.916616 2.527462 2.528383 0.000000 5.517892 1.868223 2.799532 2.860077 2.877113 7.124147 8.635973 6.474990 6.463299 5.057955 5.050698 4.154371 9.438400 9.438064 8.969778 0.000000 5.974094 2.816699 3.525487 4.103265 3.163841 7.691610 9.150175 6.789706 7.208314 5.387364 5.923469 4.756572 10.125729 9.827929 9.371457 1.403558 0.000000 5.999436 2.814334 3.572190 3.135893 4.113500 7.850612 9.403824 7.368409 7.143727 5.917813 5.630030 5.003303 10.055852 10.204303 9.892767 1.403300 2.476706 0.000000 6.844584 4.126084 4.713218 5.236119 4.554744 8.911187 10.390191 7.965710 8.505905 6.514999 7.178465 6.024846 11.374516 10.971619 10.676413 2.405887 1.411325 2.837444 0.000000 6.865130 4.124584 4.747145 4.528276 5.251050 9.046374 10.610817 8.457536 8.451510 6.953745 6.940922 6.218501 11.312541 11.304949 11.130706 2.405605 2.836872 1.411687 2.445634 0.000000 7.263663 4.663168 5.239400 5.428997 5.450700 9.541947 11.078393 8.741597 9.077557 7.233099 7.638836 6.674284 11.937128 11.675098 11.505360 2.795035 2.467751 2.467952 1.420978 1.420400 0.000000 8.466998 6.179882 6.688905 6.894601 6.917058 10.940355 12.476710 10.094831 10.542537 8.577352 9.101828 8.125374 13.352624 12.993414 12.934568 4.311901 3.855701 3.855926 2.552382 2.552017 1.517042 0.000000 2.846586 6.007251 4.463352 6.306107 6.420746 1.111919 2.165815 2.153884 2.162594 2.805093 2.779636 3.328449 2.735568 2.724721 3.522386 7.254797 7.898657 7.818961 9.028920 8.959283 9.526708 10.874971 0.000000 2.914847 6.159351 4.577369 7.029601 6.132311 2.207343 2.845009 1.103172 3.507721 2.154161 3.972503 3.473262 4.260086 2.682213 3.486522 7.182027 7.378933 8.058457 8.454546 9.045476 9.241192 10.515806 2.503450 0.000000 3.792038 5.296074 4.130649 6.163393 4.921298 2.193342 2.878745 1.110708 2.818322 2.143339 3.390952 2.803542 4.310608 3.465639 2.826236 6.597696 6.797010 7.637352 8.035156 8.748208 8.943175 10.319633 3.082480 1.781469 0.000000 4.645144 5.535705 4.671155 5.329912 5.847255 2.198719 2.852975 3.503039 1.104278 3.985773 2.169587 3.475810 2.684826 4.262722 3.507255 7.179181 8.048133 7.718520 9.331882 9.052382 9.799234 11.263308 2.510268 4.366659 3.834877 0.000000 4.720894 4.851732 4.186305 5.015087 4.699129 2.194991 2.894939 2.821478 1.109756 3.376763 2.181464 2.800084 3.466654 4.330126 2.856007 6.586733 7.234744 7.411594 8.595497 8.742793 9.287269 10.778176 3.089412 3.843507 2.650554 1.776873 0.000000 2.407309 4.159142 2.647725 5.379427 4.191706 3.550668 4.814990 2.208369 3.986217 1.101014 3.513051 2.185680 6.088815 5.112317 5.227721 4.858126 4.901977 5.844416 5.954160 6.740938 6.806408 8.087152 3.817129 2.511349 2.492754 5.033567 4.211685 0.000000 4.300671 3.161935 2.779873 2.824305 3.777715 3.532509 4.816029 3.975268 2.196075 3.502918 1.105343 2.170943 5.111095 6.079092 5.252213 4.840275 5.848634 5.346868 7.128587 6.728109 7.525683 9.014864 3.795836 5.016303 4.209479 2.511921 2.499748 4.338070 0.000000 2.891733 3.970048 2.728683 3.908503 4.848176 2.855295 4.305207 3.381919 2.196642 2.836349 1.105485 2.161282 4.603197 5.258219 5.221528 5.238305 6.199637 5.585602 7.333284 6.828035 7.625176 9.028483 2.607138 4.198116 4.066291 2.507499 3.102704 3.829722 1.783569 0.000000 3.800387 2.768295 2.115646 3.668617 2.525210 3.368734 4.652730 2.771240 2.784915 2.126102 2.182229 1.115170 5.637764 5.631831 4.723145 4.287786 4.721816 5.339843 6.078695 6.564080 6.897393 8.368969 3.993840 3.762042 2.578889 3.787069 2.596646 2.465357 2.507757 3.088218 0.000000 5.239614 7.967598 6.669636 7.929514 8.308877 2.750857 2.210058 4.204141 3.309962 5.187530 4.462566 5.457084 1.106951 2.811751 3.504711 9.404959 10.164063 9.890895 11.348844 11.107229 11.798940 13.176010 2.466659 4.432562 4.795438 2.822808 3.996532 6.190880 5.151441 4.325034 5.929180 0.000000 6.513996 8.951214 7.777359 9.000498 8.997021 3.523009 2.197536 4.787556 4.121110 6.082359 5.560345 6.405129 1.106241 2.686794 2.805054 10.505799 11.152662 11.150139 12.405306 12.402466 13.001258 14.412098 3.708055 4.932084 5.043395 3.733098 4.385319 6.971882 6.183131 5.706560 6.608791 1.788372 0.000000 5.990592 7.597298 6.643022 7.462864 7.702165 2.892469 2.221574 4.348126 2.808975 5.390269 4.232136 5.308207 1.104632 3.495161 2.755694 9.249759 10.016655 9.848469 11.311153 11.163946 11.853452 13.307046 3.221065 4.875869 4.565827 2.164979 3.055141 6.377109 4.654593 4.483393 5.484873 1.789836 1.780933 0.000000 4.752256 8.064691 6.572212 8.760767 7.929073 2.899881 2.224553 2.799579 4.364147 4.211708 5.384750 5.305931 3.496808 1.105017 2.761571 9.248045 9.483546 10.110046 10.592036 11.148659 11.386825 12.668879 3.203380 2.154152 3.062968 4.882197 4.594084 4.642863 6.370225 5.600495 5.474618 3.855944 3.695281 4.383662 0.000000 5.933690 9.170635 7.744597 9.616910 9.101519 3.526285 2.197377 4.107916 4.802113 5.551777 6.079855 6.403539 2.688869 1.106255 2.802005 10.504731 10.894747 11.277714 12.053748 12.395845 12.772201 14.095636 3.702257 3.726502 4.376593 4.937524 5.062081 6.178701 6.967277 6.223305 6.602139 3.095492 2.391079 3.694255 1.779796 0.000000 4.408164 8.246034 6.631797 8.702049 8.441172 2.758049 2.210579 3.313815 4.212280 4.481683 5.165072 5.459969 2.809047 1.106817 3.505499 9.408963 9.853894 10.055015 10.924949 11.103417 11.522248 12.794299 2.456354 2.838629 4.007224 4.427192 4.809270 5.174801 6.168883 5.058009 5.926976 2.659046 3.087468 3.853643 1.789610 1.788956 0.000000 5.633662 7.203555 6.207762 7.828714 6.678606 2.888733 2.217876 2.850010 3.583833 4.272844 4.819891 4.767392 3.510670 2.795494 1.105947 8.685053 8.928046 9.712310 10.207439 10.891160 11.133917 12.532157 3.871111 3.074015 2.244426 4.180408 3.159805 4.708796 5.504336 5.499220 4.445852 4.385435 3.807647 3.803088 2.571535 3.189537 3.802501 0.000000 6.085856 6.976305 6.222758 7.242621 6.552601 2.876899 2.216912 3.545084 2.865878 4.770038 4.310391 4.752886 2.802271 3.511042 1.105379 8.669298 9.146399 9.585664 10.501647 10.881363 11.314851 12.783331 3.870086 4.147675 3.106071 3.097835 2.259507 5.462146 4.736200 5.050922 4.434605 3.805604 3.205765 2.574661 3.804231 3.809486 4.385138 1.790132 0.000000 6.705561 8.488144 7.498086 8.857504 8.083261 3.557797 2.193519 4.155367 4.173969 5.631554 5.660478 6.019269 2.746500 2.754380 1.106394 10.075084 10.463547 10.995755 11.765902 12.235327 12.606661 14.030993 4.343744 4.314996 3.841642 4.327282 3.863771 6.247804 6.268018 6.213213 5.821056 3.787923 2.566511 3.043701 3.061062 2.570113 3.792757 1.781841 1.783329 0.000000 5.959964 2.930574 3.566948 4.416195 2.718090 7.382929 8.754910 6.360832 6.963443 5.076858 5.840864 4.537324 9.833643 9.416030 8.828616 2.176634 1.094357 3.459554 2.194846 3.930960 3.467722 4.745526 7.720144 6.935499 6.217474 7.882560 6.860694 4.475533 5.829055 6.274397 4.291169 9.978342 10.816122 9.741550 8.991627 10.454427 9.546349 8.293664 8.616512 9.898450 0.000000 6.001509 2.926267 3.645600 2.684862 4.418664 7.669048 9.212746 7.403706 6.843904 6.023010 5.305095 4.979693 9.704950 10.092230 9.774780 2.176143 3.459426 1.094337 3.931520 2.195733 3.468094 4.746054 7.573904 8.153636 7.741318 7.279167 7.183252 6.147092 4.909413 5.161238 5.414730 9.481887 10.809589 9.433970 10.117133 11.142436 9.905166 9.717142 9.416342 10.862670 4.348711 0.000000 7.438994 4.985402 5.493018 6.206668 5.151718 9.517323 10.945364 8.443591 9.213694 7.043924 7.968589 6.705067 12.024887 11.443414 11.158861 3.402160 2.168817 3.933223 1.095780 3.439424 2.180611 2.755949 9.679637 8.849105 8.442707 10.100333 9.247366 6.344784 7.982026 8.173244 6.672368 12.043959 13.023595 12.008451 10.970183 12.513401 11.432404 10.597654 11.031915 12.227657 2.523608 5.027284 0.000000 7.471373 4.982873 5.543906 5.122269 6.218703 9.740388 11.314318 9.253726 9.123502 7.752669 7.584583 7.011453 11.919593 12.005104 11.920848 3.401572 3.932581 2.168615 3.439533 1.095715 2.180161 2.755787 9.562899 9.831810 9.619321 9.636895 9.488917 7.615303 7.337684 7.353420 7.444253 11.635762 13.017835 11.760242 11.909072 13.092823 11.732849 11.744271 11.666875 13.019861 5.026658 2.524095 4.346256 0.000000 9.395165 6.635146 7.391648 7.251639 7.267642 11.706062 13.236594 10.879777 11.208750 9.379851 9.764250 8.815212 14.097687 13.828726 13.618374 4.804789 4.341297 4.346589 3.072782 3.080202 2.171552 1.107249 11.697651 11.358749 11.034582 11.913454 11.374336 8.897149 9.577058 9.755716 8.968732 13.961100 15.163529 13.987940 13.509201 14.925252 13.677621 13.214404 13.399920 14.718395 5.184578 5.193257 3.178348 3.191984 0.000000 8.600340 6.673227 7.042048 7.236179 7.599985 11.233271 12.790497 10.471478 10.854461 8.935917 9.376582 8.508791 13.590277 13.275645 13.364122 4.833553 4.616571 4.106874 3.429741 2.714184 2.179653 1.103531 11.062646 10.866917 10.799830 11.512531 11.188719 8.522500 9.304649 9.176382 8.876789 13.326038 14.658695 13.564017 13.006183 14.381647 12.990040 13.021787 13.236305 14.459314 5.579449 4.829294 3.754488 2.506922 1.780521 0.000000 8.579386 6.674367 7.021470 7.578927 7.266081 11.148428 12.651840 10.179561 10.881863 8.684551 9.502986 8.402446 13.622786 13.062414 13.086167 4.833979 4.109575 4.614846 2.718836 3.426238 2.179867 1.103620 11.097249 10.505899 10.382094 11.671144 11.102588 8.076095 9.518446 9.452385 8.618069 13.467985 14.655030 13.648843 12.654089 14.160367 12.870771 12.606084 13.007240 14.167325 4.833247 5.576660 2.515410 3.748862 1.780340 1.787621 0.000000 C17H25ClO3S 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 0 319.6980999999998 AuxInfo=1/0/N:22,13,14,15,19,20,9,17,18,11,8,21,6,16,10,12,7,1,4,5,3,2/E:(2,3,4)(5,6)(8,9)(19,20)/CRV:5.3,6.3,8.3,9.3,12.3,14.3,19.1,20.1/rA:47ClSOO1O1CCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s1s8;s9;s3s10s11;s7;s7;s7;s2;s16;s16;s17;s18;s19s20;s21;s6;s8;s8;s9;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5651613 0.0953634 0.0897303 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= 18145 NPrTT= 88945 LenC2= 14524 LenP2D= 43511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1744.31805325279 -1744.03911765916 0.278935593634 -1744.09610058555 -0.056982926394 -1744.09222397792 0.003876607635 -1745.02850986741 -0.936285889495 -1744.84862657184 0.179883295568 -1745.08137825159 -0.232751679745 -1745.11851425494 -0.037136003356 -1745.12213113735 -0.003616882407 -1745.12300736524 -0.000876227893 -1745.12309076081 -0.000083395566 -1745.12309573193 -0.000004971116 -1745.12334315379 -0.000247421868 -1745.12334607966 -0.000002925868 -1745.12334216671 0.000003912950 -1745.12334656054 -0.000004393832 -1745.12334682618 -0.000000265638 -1745.12334683426 -0.000000008073 -1745.12334683454 -0.000000000286 -1745.12334683481 -0.000000000269 -1745.12334683481 -0.000000000002 -1745.12334683487 -0.000000000059 -1745.12334683 22 1.738184332686e+03 -8.408231385854e+03 2.773057594484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 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= 680000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.89D+02 6.40D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.01D+02 3.60D+00. 141 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 9.87D-01 2.34D-01. 141 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 3.47D-04 1.64D-03. 81 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.56D-08 1.53D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.80D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.18D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.011 24.365 190.174 -5.820 3.815 198.163 424.611 40.628 384.231 -21.711 4.595 459.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6656.300S 2018-04-13T02:11:53.000+02:00 -100.67391 -88.31105 -18.79931 -18.78159 -18.78043 -9.97035 -9.96447 -9.96437 -9.94825 -9.94414 -9.94340 -9.93470 -9.93425 -9.91294 -9.91271 -9.90577 -9.90060 -9.89219 -9.89164 -9.88005 -9.87882 -9.87845 -9.15268 -7.90184 -6.97809 -6.96500 -6.96488 -5.92157 -5.92024 -5.91902 -0.99558 -0.91812 -0.89432 -0.81697 -0.78394 -0.74541 -0.74203 -0.71298 -0.70962 -0.67893 -0.66924 -0.65139 -0.61469 -0.61351 -0.61159 -0.58317 -0.56016 -0.55072 -0.54415 -0.50085 -0.49524 -0.47605 -0.46662 -0.45083 -0.44155 -0.43407 -0.41519 -0.41071 -0.40832 -0.40666 -0.39795 -0.39565 -0.39024 -0.38723 -0.38474 -0.36606 -0.36278 -0.36150 -0.35205 -0.34672 -0.34279 -0.33665 -0.33027 -0.32908 -0.32314 -0.32053 -0.30969 -0.30574 -0.29736 -0.29187 -0.27234 -0.26853 -0.26821 -0.26483 -0.26112 -0.25741 -0.25556 -0.25274 -0.24904 -0.24377 -0.23866 -0.23139 -0.11920 -0.08462 -0.06799 -0.03471 -0.02448 -0.00106 0.01119 0.06369 0.06887 0.07760 0.08351 0.09003 0.09514 0.10442 0.10888 0.11204 0.11475 0.11791 0.12254 0.12414 0.13161 0.13386 0.13856 0.14009 0.14319 0.15013 0.15394 0.15745 0.15962 0.16200 0.16883 0.17661 0.17849 0.18184 0.18421 0.19025 0.19485 0.19817 0.20238 0.20761 0.21392 0.22165 0.22645 0.22892 0.23472 0.24179 0.24640 0.25508 0.26455 0.26961 0.27688 0.29245 0.29410 0.29716 0.30901 0.31182 0.31503 0.31950 0.32053 0.32772 0.33150 0.33646 0.33914 0.34322 0.35028 0.35372 0.35733 0.36799 0.37334 0.37802 0.38074 0.38730 0.39151 0.39590 0.40292 0.40717 0.41092 0.41203 0.41812 0.42639 0.44255 0.44729 0.45075 0.46745 0.47419 0.47764 0.48431 0.50415 0.51263 0.51926 0.52802 0.53346 0.56256 0.57488 0.58239 0.59652 0.60057 0.60308 0.61132 0.62072 0.64026 0.67061 0.67833 0.68673 0.70333 0.70693 0.71991 0.72768 0.75488 0.75796 0.76394 0.78196 0.78830 0.80522 0.81918 0.83644 0.85241 0.87340 0.88160 0.89495 0.90603 0.92584 0.94483 0.95511 0.95722 0.96178 0.97888 0.98116 0.98512 1.00112 1.01765 1.02262 1.04256 1.04834 1.06512 1.06583 1.07348 1.08013 1.10073 1.10270 1.12485 1.12742 1.13546 1.15016 1.15571 1.17356 1.18848 1.21214 1.21976 1.23813 1.24730 1.25217 1.27194 1.31042 1.31378 1.32208 1.33119 1.33869 1.40357 1.42689 1.46983 1.48678 1.52439 1.75199 5.04880 5.11444 5.18136 5.93798 5.94197 5.95800 7.35575 8.72643 22.26653 22.43562 22.49889 22.53389 22.54433 22.58695 22.59538 22.62192 22.62970 22.64971 22.65292 22.65830 22.67138 22.68558 22.70745 22.71478 22.75104 41.41175 41.42589 41.52890 191.59553 217.60365 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 Cl S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.079742 0.956425 -0.399075 -0.498737 -0.518424 0.031019 0.327334 -0.483946 -0.493003 -0.445126 -0.452717 0.052890 -0.746323 -0.743971 -0.755547 -0.021548 -0.239640 -0.239147 -0.357088 -0.358295 0.452899 -0.797183 0.212309 0.253970 0.216299 0.225094 0.205035 0.286730 0.237307 0.232590 0.244091 0.214355 0.208956 0.217872 0.213308 0.209282 0.218201 0.214214 0.220672 0.212213 0.279967 0.285060 0.245743 0.246592 0.244832 0.232415 0.231838 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 Cl S O O O C C C C C C C C C C C C C C C C C -0.079742 0.956425 -0.399075 -0.498737 -0.518424 0.243328 0.327334 -0.013677 -0.062874 -0.158397 0.017180 0.296981 -0.105140 -0.103179 -0.108448 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