Gaussian 09 GINC-KIMIK2020 CBGUSER 000218475 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.32059999999973 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,12,13,14,15,10,11,6,7,4,5,8,9,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49SOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s2;s3;s1s12;s1s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22993.inp" -scrdir="/scratch/" chk=000218475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218475 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 14 15 8 12 9 13 6 10 20 7 11 21 16 22 17 23 10 18 11 19 28 29 14 30 31 15 32 33 34 35 36 37 18 38 19 39 40 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.8274 1.8274 1.3776 1.4606 1.3776 1.4606 1.4232 1.4206 1.4353 1.4232 1.4206 1.4353 1.4279 1.4319 1.4279 1.4319 1.3844 1.4264 1.3844 1.4264 1.0882 1.0882 1.5179 1.1053 1.104 1.5179 1.104 1.1053 1.1023 1.1056 1.1023 1.1056 1.3743 1.0907 1.3743 1.0907 1.0843 1.0843 1.3701 1.0888 1.3701 1.0888 1.3709 1.089 1.3709 1.089 1.4282 1.0893 1.4282 1.0893 1.0876 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 9 6 6 10 7 7 11 4 4 16 5 5 17 2 2 10 3 3 11 4 4 8 5 5 9 2 2 2 14 14 30 3 3 3 15 15 32 1 1 1 12 12 34 1 1 1 13 13 36 6 6 18 7 7 19 8 8 16 9 9 17 4 4 24 5 5 25 6 6 26 7 7 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 12 13 10 20 20 11 21 21 16 22 22 17 23 23 10 18 18 11 19 19 8 28 28 9 29 29 14 30 31 30 31 31 15 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 18 38 38 19 39 39 16 40 40 17 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 100.5605 118.5226 118.5226 119.5786 118.9525 121.4689 119.5786 118.9525 121.4688 119.2257 119.1983 121.5759 119.2257 119.1984 121.5759 113.575 124.3065 122.1114 113.5748 124.3066 122.1115 119.2014 120.647 120.1508 119.2013 120.647 120.1509 102.133 109.1209 108.6269 112.967 112.8409 110.6929 102.1333 108.6272 109.1207 112.8407 112.9665 110.6933 104.1114 112.0434 109.6695 111.3974 111.655 107.9791 104.1116 112.0419 109.6707 111.3972 111.6555 107.9789 121.2206 118.5789 120.2005 121.2205 118.5789 120.2005 118.6619 120.6664 120.6716 118.6619 120.6665 120.6715 120.4118 118.4013 121.1868 120.4118 118.4013 121.1868 120.5723 118.5565 120.8712 120.5723 118.5565 120.8712 120.6223 120.8604 118.5172 120.6223 120.8605 118.5172 120.2426 121.0815 118.6759 120.2426 121.0815 118.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 12 12 8 8 8 13 13 9 9 9 10 10 20 20 6 6 20 20 6 6 10 10 11 11 21 21 7 7 21 21 7 7 11 11 4 4 22 22 4 4 16 16 5 5 23 23 5 5 17 17 2 2 18 18 2 2 10 10 3 3 19 19 3 3 11 11 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 6 6 38 38 7 7 39 39 4 4 42 42 5 5 43 43 6 6 44 44 7 7 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 14 14 14 15 15 15 8 8 12 12 12 9 9 13 13 13 6 6 6 6 10 10 10 10 20 20 20 20 7 7 7 7 11 11 11 11 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 12 34 35 13 36 37 10 18 14 30 31 11 19 15 32 33 16 22 16 22 8 28 8 28 24 42 24 42 17 23 17 23 9 29 9 29 25 43 25 43 18 38 18 38 26 44 26 44 19 39 19 39 27 45 27 45 4 28 4 28 16 40 16 40 5 29 5 29 17 41 17 41 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 8 40 8 40 9 41 9 41 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 49 158.6439 38.1367 -81.7564 158.6571 38.1509 -81.7419 174.5884 -6.3649 -174.0857 -54.287 66.4782 174.5853 -6.3684 -174.0891 66.4747 -54.291 0.0506 179.9878 -179.8604 0.0768 0.1163 -179.5621 -179.975 0.3466 -0.0626 179.8467 -179.9719 -0.0626 0.051 179.9881 -179.86 0.0771 0.1163 -179.5622 -179.975 0.3465 -0.0627 179.8465 -179.972 -0.0628 -0.1263 179.8998 179.938 -0.0358 -0.0292 179.9863 179.9064 -0.0781 -0.1267 179.8996 179.9378 -0.036 -0.0294 179.986 179.9062 -0.0784 178.8541 -1.4659 -0.2162 179.4638 -178.8263 1.1084 0.1421 -179.9232 178.8533 -1.4665 -0.2167 179.4635 -178.8254 1.1093 0.1427 -179.9226 44.6951 165.6353 -73.5494 -72.37 48.5702 169.3855 161.1218 -77.9381 42.8773 44.6816 165.62 -73.5647 161.1087 -77.953 42.8623 -72.3832 48.5552 169.3705 0.033 -179.9016 -179.9935 0.0718 0.0329 -179.9018 -179.9937 0.0715 -0.0002 179.9738 -179.907 0.0671 -0.0003 179.9739 -179.907 0.0672 -0.0341 -179.9987 179.95 -0.0146 -0.0341 -179.9987 179.9501 -0.0145 0.0495 -179.985 -179.9251 0.0404 0.0497 -179.9849 -179.9251 0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 17271 LenP2D= 51438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.33D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00258 0.00319 0.00497 0.00529 0.00890 0.01349 0.01701 0.01704 0.01729 0.01734 0.01744 0.01747 0.01910 0.01914 0.01917 0.01929 0.01935 0.01956 0.01963 0.01989 0.02009 0.02042 0.02056 0.02066 0.02067 0.02069 0.02094 0.02095 0.02101 0.02111 0.02141 0.02172 0.02174 0.02206 0.02280 0.02282 0.02535 0.04945 0.05021 0.05429 0.05694 0.05772 0.05885 0.05942 0.06276 0.10935 0.10998 0.11178 0.12068 0.13513 0.13538 0.13718 0.13774 0.15503 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16110 0.21111 0.22000 0.22001 0.22010 0.22098 0.22286 0.22289 0.22626 0.22691 0.22866 0.23518 0.23637 0.24072 0.24364 0.24367 0.24712 0.24749 0.24842 0.25000 0.25000 0.26597 0.29179 0.30570 0.32505 0.33065 0.33101 0.33102 0.33161 0.33238 0.33385 0.33430 0.33724 0.34730 0.34743 0.34895 0.34895 0.34920 0.34929 0.34944 0.34949 0.35006 0.35019 0.35089 0.35093 0.35481 0.35517 0.36682 0.36889 0.36936 0.37339 0.38154 0.38460 0.38787 0.39553 0.39718 0.39865 0.40230 0.40787 0.41343 0.41613 0.41746 0.41874 0.43120 0.47041 0.47537 0.48416 0.48835 0.48856 0.49140 0.49551 0.49775 0.50242 0.51103 RFO step: Lambda=-2.51591280D-07. 1 2 3 0.00161761 0.00000245 0.00000000 0.00000029 0.00000005 0.00000005 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 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 3.58633 3.58633 2.65962 2.77862 2.65962 2.77862 2.74293 2.69895 2.71629 2.74293 2.69895 2.71629 2.70419 2.71061 2.70419 2.71061 2.64554 2.71109 2.64554 2.71109 2.06910 2.06910 2.87783 2.09547 2.09961 2.87783 2.09961 2.09547 2.08784 2.08467 2.08784 2.08467 2.63890 2.07228 2.63890 2.07228 2.06709 2.06709 2.63776 2.07206 2.63776 2.07206 2.63814 2.07292 2.63814 2.07292 2.70906 2.07078 2.70906 2.07078 2.07015 2.07015 1.68946 2.05719 2.05719 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0.00005 0.00007 0.00002 -0.00004 0.00004 -0.00001 0.00007 0.00010 0.00005 0.00007 0.00002 -0.00004 0.00004 -0.00001 0.00007 -0.00157 -0.00179 -0.00138 -0.00151 -0.00173 -0.00132 -0.00141 -0.00163 -0.00123 -0.00158 -0.00179 -0.00139 -0.00142 -0.00164 -0.00123 -0.00152 -0.00173 -0.00133 -0.00005 -0.00013 0.00000 -0.00008 -0.00005 -0.00013 0.00000 -0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00003 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 3.58657 3.58657 2.65967 2.77833 2.65967 2.77832 2.74309 2.69889 2.71617 2.74309 2.69889 2.71616 2.70418 2.71050 2.70418 2.71050 2.64547 2.71099 2.64547 2.71099 2.06912 2.06912 2.87770 2.09548 2.09965 2.87770 2.09965 2.09548 2.08786 2.08460 2.08786 2.08460 2.63887 2.07226 2.63887 2.07226 2.06711 2.06711 2.63781 2.07205 2.63781 2.07205 2.63819 2.07291 2.63819 2.07291 2.70891 2.07077 2.70891 2.07077 2.07013 2.07013 1.68943 2.05691 2.05691 2.08315 2.07059 2.12944 2.08315 2.07059 2.12944 2.06826 2.08136 2.13356 2.06826 2.08136 2.13357 2.02491 2.15498 2.10328 2.02491 2.15498 2.10328 2.10418 2.10377 2.07523 2.10419 2.10378 2.07522 1.87468 1.92510 1.91424 1.93032 1.91399 1.90536 1.87468 1.91424 1.92510 1.91399 1.93032 1.90536 1.93929 1.87707 1.90628 1.89650 1.93075 1.91305 1.93929 1.87708 1.90628 1.89650 1.93075 1.91305 2.12044 2.07531 2.08744 2.12044 2.07531 2.08744 2.08704 2.10972 2.08642 2.08704 2.10972 2.08642 2.10771 2.07474 2.10074 2.10771 2.07475 2.10073 2.10807 2.07482 2.10029 2.10807 2.07482 2.10029 2.10343 2.09493 2.08482 2.10343 2.09493 2.08482 2.09521 2.10044 2.08753 2.09521 2.10044 2.08753 2.73171 0.65815 -1.41676 2.73181 0.65825 -1.41667 3.13598 -0.01118 3.13746 -1.04074 1.05839 3.13598 -0.01118 3.13746 1.05839 -1.04074 0.00233 -3.14007 -3.13983 0.00095 0.00093 -3.13960 -3.14007 0.00258 -0.00106 3.14014 3.13995 -0.00204 0.00233 -3.14007 -3.13983 0.00095 0.00093 -3.13960 -3.14007 0.00258 -0.00106 3.14014 3.13995 -0.00204 -0.00256 3.13796 3.13987 -0.00279 -0.00005 -3.14111 3.14070 -0.00036 -0.00256 3.13796 3.13987 -0.00279 -0.00005 -3.14111 3.14070 -0.00036 3.13216 -0.01047 -0.00404 3.13651 -3.13196 0.01194 0.00382 -3.13547 3.13216 -0.01047 -0.00404 3.13651 -3.13196 0.01194 0.00382 -3.13546 1.15544 -3.06590 -0.96503 -0.94624 1.11560 -3.06671 -3.04852 -0.98667 1.11420 1.15545 -3.06589 -0.96502 -3.04851 -0.98666 1.11421 -0.94623 1.11561 -3.06670 -0.00047 3.13885 -3.14098 -0.00166 -0.00047 3.13885 -3.14098 -0.00166 0.00027 3.14154 -3.14093 0.00035 0.00026 3.14154 -3.14093 0.00035 -0.00076 -3.14142 3.14029 -0.00037 -0.00076 -3.14142 3.14029 -0.00037 0.00066 3.14132 -3.14061 0.00005 0.00066 3.14133 -3.14061 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000022 0.006199 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.264577e-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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 14 15 8 12 9 13 6 10 20 7 11 21 16 22 17 23 10 18 11 19 28 29 14 30 31 15 32 33 34 35 36 37 18 38 19 39 40 41 24 42 25 43 26 44 27 45 26 46 27 47 48 49 1.8978 1.8978 1.4074 1.4704 1.4074 1.4704 1.4515 1.4282 1.4374 1.4515 1.4282 1.4374 1.431 1.4344 1.431 1.4344 1.4 1.4346 1.4 1.4346 1.0949 1.0949 1.5229 1.1089 1.1111 1.5229 1.1111 1.1089 1.1048 1.1032 1.1048 1.1032 1.3964 1.0966 1.3964 1.0966 1.0939 1.0939 1.3958 1.0965 1.3958 1.0965 1.396 1.0969 1.396 1.0969 1.4336 1.0958 1.4336 1.0958 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-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 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 14 8 9 6 6 10 7 7 11 4 4 16 5 5 17 2 2 10 3 3 11 4 4 8 5 5 9 2 2 2 14 14 30 3 3 3 15 15 32 1 1 1 12 12 34 1 1 1 13 13 36 6 6 18 7 7 19 8 8 16 9 9 17 4 4 24 5 5 25 6 6 26 7 7 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 12 13 10 20 20 11 21 21 16 22 22 17 23 23 10 18 18 11 19 19 8 28 28 9 29 29 14 30 31 30 31 31 15 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 18 38 38 19 39 39 16 40 40 17 41 41 24 42 42 25 43 43 26 44 44 27 45 45 26 46 46 27 47 47 24 48 48 25 49 49 96.7988 117.8686 117.8685 119.3577 118.6381 122.0042 119.3577 118.6381 122.0042 118.5073 119.2557 122.2371 118.5072 119.2557 122.2371 116.0174 123.4733 120.5085 116.0174 123.4734 120.5085 120.558 120.5383 118.9037 120.5581 120.5384 118.9036 107.402 110.3038 109.6733 110.6065 109.6663 109.1682 107.4022 109.6733 110.3038 109.6661 110.6065 109.1681 111.1205 107.5515 109.2412 108.6684 110.5967 109.6008 111.1205 107.5517 109.241 108.6683 110.5967 109.6009 121.4887 118.8989 119.6124 121.4887 118.8989 119.6123 119.5793 120.8718 119.5488 119.5793 120.872 119.5486 120.76 118.8686 120.3714 120.7601 118.8686 120.3713 120.7809 118.8758 120.3433 120.7809 118.8759 120.3432 120.5179 120.0387 119.4435 120.5179 120.0387 119.4435 120.0474 120.3535 119.599 120.0474 120.3535 119.5991 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 12 12 8 8 8 13 13 9 9 9 10 10 20 20 6 6 20 20 6 6 10 10 11 11 21 21 7 7 21 21 7 7 11 11 4 4 22 22 4 4 16 16 5 5 23 23 5 5 17 17 2 2 18 18 2 2 10 10 3 3 19 19 3 3 11 11 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 6 6 38 38 7 7 39 39 4 4 42 42 5 5 43 43 6 6 44 44 7 7 45 45 20 20 46 46 21 21 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 14 14 14 15 15 15 8 8 12 12 12 9 9 13 13 13 6 6 6 6 10 10 10 10 20 20 20 20 7 7 7 7 11 11 11 11 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 12 34 35 13 36 37 10 18 14 30 31 11 19 15 32 33 16 22 16 22 8 28 8 28 24 42 24 42 17 23 17 23 9 29 9 29 25 43 25 43 18 38 18 38 26 44 26 44 19 39 19 39 27 45 27 45 4 28 4 28 16 40 16 40 5 29 5 29 17 41 17 41 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 8 40 8 40 9 41 9 41 26 46 26 46 27 47 27 47 24 48 24 48 25 49 25 49 22 48 22 48 23 49 23 156.4389 37.6181 -81.2673 156.4441 37.6234 -81.2622 179.6597 -0.6611 179.784 -59.6037 60.6665 179.6598 -0.6609 179.7843 60.6668 -59.6033 0.1339 -179.9132 -179.9034 0.0496 0.0566 -179.8854 -179.9048 0.1532 -0.0588 179.9195 179.9029 -0.1188 0.134 -179.9131 -179.9033 0.0496 0.0566 -179.8855 -179.9048 0.1531 -0.0587 179.9196 179.9029 -0.1187 -0.1503 179.7914 179.8983 -0.16 0.0018 -179.9704 179.9528 -0.0193 -0.1503 179.7913 179.8983 -0.1601 0.0017 -179.9703 179.9527 -0.0193 179.4542 -0.6029 -0.2352 179.7077 -179.4457 0.6818 0.2197 -179.6528 179.4541 -0.6028 -0.2353 179.7077 -179.4456 0.682 0.2198 -179.6526 66.2917 -175.5608 -55.2129 -54.129 64.0185 -175.6336 -174.5862 -56.4387 63.9092 66.2925 -175.5598 -55.2119 -174.5854 -56.4377 63.9102 -54.1284 64.0193 -175.6328 -0.0237 179.8506 -179.965 -0.0908 -0.0237 179.8504 -179.965 -0.0908 0.0165 179.9975 -179.9615 0.0195 0.0164 179.9975 -179.9616 0.0195 -0.045 -179.9926 179.9267 -0.0208 -0.045 -179.9926 179.9267 -0.0209 0.0364 179.9843 -179.9448 0.0031 0.0363 179.9843 -179.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.32059999999973 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,12,13,14,15,10,11,6,7,4,5,8,9,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49SOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s2;s3;s1s12;s1s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.595538 0.000000 2.595386 4.866248 0.000000 5.700743 3.629264 7.059283 0.000000 5.700604 7.059223 3.629265 7.533905 0.000000 6.443994 4.172597 7.992741 1.423192 8.597016 0.000000 6.443946 7.992921 4.172599 8.597350 1.423191 9.751775 0.000000 3.798321 1.377558 5.776270 2.419480 7.385462 2.798727 8.434179 0.000000 3.798231 5.776368 1.377560 7.385647 2.419479 8.434085 2.798727 6.513798 0.000000 4.336486 2.310797 5.869344 1.420629 6.863279 2.457575 7.871469 1.384419 6.333976 0.000000 4.336301 5.869199 2.310796 6.863171 1.420630 7.871056 2.457577 6.333699 1.384419 6.013186 0.000000 2.644981 1.460601 5.156914 4.855405 7.835454 5.098261 8.771586 2.439788 6.294875 3.661867 6.523754 0.000000 2.644983 5.157157 1.460602 7.835744 4.855405 8.771690 5.098265 6.295041 2.439790 6.524112 3.661864 5.243537 0.000000 1.827391 2.317183 4.359122 5.939752 7.508557 6.410692 8.265028 3.630631 5.610659 4.597168 6.143972 1.517899 4.090663 0.000000 1.827392 4.359262 2.317187 7.508723 5.939759 8.265058 6.410701 5.610736 3.630638 6.144189 4.597173 4.090610 1.517897 2.811183 0.000000 6.050417 3.699130 7.887616 2.459427 9.003967 1.427895 10.194188 2.409064 8.539865 2.821631 8.096214 4.255972 8.559684 5.705857 7.828085 0.000000 6.050440 7.887974 3.699133 9.004515 2.459426 10.194427 1.427895 8.540160 2.409065 8.096827 2.821632 8.559726 4.255979 7.828168 5.705867 10.525857 0.000000 4.837950 2.479323 6.883655 2.835904 8.473043 2.441698 9.613506 1.426353 7.682919 2.459764 7.417467 2.884076 7.422789 4.348698 6.580538 1.374298 9.789671 0.000000 4.837975 6.884005 2.479325 8.473541 2.835903 9.613722 2.441698 7.683198 1.426352 7.418039 2.459764 7.422830 2.884083 6.580623 4.348707 9.789669 1.374299 8.925707 0.000000 6.603043 4.801607 7.594585 1.435327 7.463786 2.462390 8.438634 3.743535 7.675311 2.491442 7.045452 6.134553 8.442572 7.072699 8.344266 3.766378 8.964551 4.270849 8.634514 0.000000 6.602854 7.594344 4.801607 7.463504 1.435328 8.438000 2.462390 7.674903 3.743535 7.045310 2.491442 8.442149 6.134552 8.344008 7.072705 8.963724 3.766379 8.633780 4.270849 7.255177 0.000000 7.836158 5.603390 9.243129 2.462576 9.467789 1.431943 10.635919 4.230531 9.575938 3.761238 8.888564 6.508066 10.098223 7.839721 9.652118 2.496123 11.204900 3.753584 10.739183 2.816569 9.127584 0.000000 7.836120 9.243331 5.603392 9.468171 2.462576 10.635955 1.431943 9.576061 4.230531 8.889014 3.761239 10.098138 6.508069 9.652102 7.839730 11.204684 2.496123 10.738992 3.753584 9.128293 2.816570 11.392673 0.000000 7.912119 6.030553 8.853993 2.434831 8.427230 2.818565 9.423216 4.854270 8.874970 3.737341 8.132204 7.289344 9.763008 8.330234 9.664227 4.246308 10.069216 5.084379 9.835122 1.370121 8.030563 2.427215 9.984800 0.000000 7.911964 8.853837 6.030554 8.427072 2.434831 9.422693 2.818565 8.874665 4.854270 8.132175 3.737342 9.762652 7.289344 9.664015 8.330242 10.068487 4.246308 9.834485 5.084379 8.030704 1.370121 9.984195 2.427216 8.675276 0.000000 8.466128 6.374488 9.618403 2.824193 9.394413 2.434511 10.491971 5.056021 9.768936 4.244710 9.003363 7.454693 10.532441 8.674170 10.265736 3.744527 11.150747 4.876131 10.837311 2.431126 8.948216 1.370924 11.103410 1.428173 9.650229 0.000000 8.466041 9.618455 6.374489 9.394582 2.824193 10.491779 2.434511 9.768883 5.056021 9.003620 4.244712 10.532242 7.454695 10.265636 8.674179 11.150316 3.744527 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5.224824 2.381011 8.111694 1.428224 10.718261 2.485829 11.387032 1.399959 9.104476 0.000000 5.224844 8.111683 2.381011 10.718239 1.428223 11.386958 2.485828 9.104437 1.399959 9.566694 0.000000 2.829067 1.470383 5.924444 4.920595 9.260520 5.155006 9.975751 2.465260 7.237413 3.725677 7.886321 0.000000 2.829068 5.924490 1.470382 9.260571 4.920594 9.975773 5.155005 7.237446 2.465258 7.886382 3.725676 5.506490 0.000000 1.897803 2.412587 4.858729 6.118058 8.410734 6.548532 8.988186 3.735149 6.197030 4.785157 7.035453 1.522880 4.196724 0.000000 1.897803 4.858732 2.412589 8.410736 6.118060 8.988170 6.548533 6.197023 3.735150 7.035462 4.785160 4.196700 1.522880 2.838319 0.000000 6.596015 3.757096 9.516944 2.477349 12.206341 1.430998 13.095566 2.446660 10.654366 2.834700 10.960898 4.283837 9.424910 5.777279 8.300250 0.000000 6.596018 9.517013 3.757096 12.206438 2.477349 13.095610 1.430998 10.654424 2.446660 10.961006 2.834699 9.424913 4.283836 8.300279 5.777278 12.799122 0.000000 5.288683 2.503262 8.278659 2.854418 11.157607 2.466853 12.008492 1.434649 9.469823 2.461168 9.865238 2.887888 8.113125 4.386978 6.941756 1.396444 11.643234 0.000000 5.288685 8.278723 2.503262 11.157692 2.854418 12.008531 2.466853 9.469875 1.434649 9.865335 2.461168 8.113127 2.887886 6.941784 4.386978 11.643234 1.396444 10.439471 0.000000 7.581620 4.886808 10.251292 1.437397 12.431791 2.484522 13.084211 3.781301 11.088252 2.506383 11.422975 6.210516 10.126678 7.284825 9.420970 3.783791 12.756720 4.291456 11.798637 0.000000 7.581642 10.251273 4.886809 12.431754 1.437397 13.084110 2.484522 11.088199 3.781302 11.422964 2.506383 10.126607 6.210515 9.420958 7.284828 12.756581 3.783791 11.798516 4.291456 13.002912 0.000000 8.590579 5.691423 11.402497 2.489843 13.742912 1.434393 14.603013 4.286358 12.399636 3.790657 12.620873 6.565310 11.372465 7.976832 10.405566 2.508997 14.374429 3.786612 13.328265 2.841422 14.196201 0.000000 8.590589 11.402546 5.691423 13.742982 2.489843 14.603020 1.434393 12.399666 4.286358 12.620959 3.790657 11.372446 6.565308 10.405584 7.976832 14.374388 2.508997 13.328230 3.786612 14.196318 2.841422 15.783350 0.000000 8.887925 6.140323 11.537794 2.463085 13.605237 2.847932 14.302557 4.919204 12.361650 3.777412 12.622469 7.383607 11.469507 8.552469 10.743508 4.278544 14.037857 5.128711 13.108738 1.395843 14.094441 2.451179 15.382455 0.000000 8.887945 11.537788 6.140324 13.605221 2.463085 14.302473 2.847932 12.361612 4.919205 12.622478 3.777412 11.469445 7.383606 10.743502 8.552471 14.037731 4.278544 13.108630 5.128711 14.094466 1.395843 15.382354 2.451179 15.164235 0.000000 9.342728 6.483917 12.073484 2.858970 14.229949 2.460892 15.028496 5.127444 12.977819 4.286969 13.188291 7.540273 12.047164 8.861761 11.195608 3.779914 14.808170 4.927731 13.831321 2.456786 14.666380 1.396045 16.146293 1.433574 15.785539 0.000000 9.342742 12.073510 6.483917 14.229984 2.858970 15.028464 2.460892 12.977820 5.127445 13.188346 4.286969 12.047127 7.540272 11.195616 8.861763 14.808092 3.779914 13.831254 4.927731 14.666462 2.456786 16.146249 1.396045 15.785600 1.433574 16.500533 0.000000 5.007031 2.564903 7.755753 2.197236 10.276294 3.485002 10.834571 2.154183 8.658526 1.094921 9.185757 4.031678 7.471634 4.784498 6.777868 3.929370 10.351404 3.446500 9.297565 2.760186 11.042180 4.682541 12.036287 4.149151 12.191829 4.946034 12.660457 0.000000 5.007057 7.755704 2.564901 10.276218 2.197236 10.834442 3.485002 8.658442 2.154182 9.185707 1.094921 7.471543 4.031675 6.777841 4.784500 10.351245 3.929369 9.297422 3.446499 11.042133 2.760187 12.036144 4.682542 12.191760 4.149153 12.660343 4.946035 8.916619 0.000000 2.966862 2.126774 5.800638 5.120674 8.965643 5.171179 9.819499 2.763249 7.106756 4.068126 7.582358 1.108875 5.640229 2.176563 4.355098 4.173155 9.412891 2.840500 8.137638 6.456551 9.710477 6.527940 11.205244 7.546970 11.076894 7.581348 11.770230 4.506115 7.030988 0.000000 3.817886 2.120492 6.866979 5.117313 10.291700 5.166404 10.988093 2.762023 8.212208 4.066775 8.902712 1.111068 6.340082 2.166220 4.943858 4.169631 10.389380 2.839171 9.050440 6.452934 11.172604 6.521830 12.396230 7.541872 12.523642 7.575077 13.094643 4.506937 8.487749 1.809181 0.000000 3.817885 6.867023 2.120491 10.291754 5.117312 10.988112 5.166405 8.212239 2.762023 8.902777 4.066773 6.340074 1.111068 4.943876 2.166218 10.389369 4.169633 9.050430 2.839175 11.172683 6.452932 12.396246 6.521831 12.523711 7.541871 13.094682 7.575077 8.487849 4.506932 6.498374 7.077652 0.000000 2.966858 5.800745 2.126774 8.965768 5.120671 9.819598 5.171174 7.106859 2.763244 7.582489 4.068124 5.640287 1.108875 4.355160 2.176564 9.412965 4.173147 8.137710 2.840492 9.710620 6.456549 11.205342 6.527934 11.077031 7.546967 11.770346 7.581343 7.031146 4.506114 5.917547 6.498446 1.809180 0.000000 2.467172 3.370140 4.938226 7.021856 8.576084 7.301210 9.175358 4.582615 6.330039 5.747031 7.172391 2.148713 4.252725 1.104839 2.747048 6.375620 8.484967 4.983950 7.102243 8.252971 9.584720 8.706972 10.608414 9.478232 10.926034 9.684275 11.396399 5.837180 6.887130 2.521784 2.458444 4.818406 4.644973 0.000000 2.489674 2.628229 5.318551 6.213377 8.882197 6.784572 9.306057 3.975339 6.583243 4.844053 7.559677 2.172124 4.412662 1.103161 3.196912 6.148433 8.483008 4.801650 7.127196 7.277322 9.983443 8.208611 10.705236 8.582911 11.259103 8.999933 11.592042 4.688386 7.437902 3.094624 2.536014 5.082899 4.359730 1.804266 0.000000 2.467175 4.938283 3.370140 8.576144 7.021854 9.175407 7.301206 6.330092 4.582612 7.172455 5.747030 4.252759 2.148711 2.747091 1.104839 8.485005 6.375615 7.102281 4.983945 9.584787 8.252970 10.608462 8.706967 10.926098 9.478231 11.396454 9.684272 6.887204 5.837180 4.644971 4.818451 2.458433 2.521788 2.573130 2.770759 0.000000 2.489672 5.318478 2.628224 8.882116 6.213374 9.305950 6.784571 6.583153 3.975336 7.559607 4.844048 4.412559 2.172124 3.196856 1.103161 8.482884 6.148434 7.127076 4.801651 9.983376 7.277318 10.705125 8.208610 11.259026 8.582908 11.591944 8.999931 7.437860 4.688377 4.359584 5.082795 2.536018 3.094624 2.770661 3.781615 1.804267 0.000000 7.352322 4.656410 10.218362 3.469851 12.900964 2.183349 13.853465 3.442170 11.384927 3.931300 11.638802 4.936887 10.168447 6.458901 8.981518 1.096604 13.600041 2.160084 12.434306 4.663632 13.395619 2.737827 15.138414 4.919140 14.693073 4.127431 15.525918 5.025933 10.963874 4.694407 4.691435 11.103786 10.242508 6.919414 6.902272 9.177112 9.052850 0.000000 7.352320 10.218455 4.656409 12.901097 3.469851 13.853545 2.183349 11.385013 3.442170 11.638943 3.931299 10.168467 4.936884 8.981556 6.458899 13.600074 1.096604 12.434335 2.160083 13.395799 4.663632 15.138494 2.737827 14.693242 4.919140 15.526038 4.127431 10.964065 5.025932 10.242450 11.103820 4.691438 4.694397 9.177080 9.052987 6.919406 6.902275 14.434616 0.000000 5.144841 2.782162 8.080149 3.948264 11.086806 3.452149 11.977168 2.205724 9.342772 3.453543 9.743631 2.568974 7.909076 4.078312 6.626518 2.157130 11.609938 1.093858 10.363922 5.385230 11.732663 4.664065 13.330368 6.194028 13.079891 5.895052 13.833355 4.349594 9.134157 2.332993 2.336488 8.779997 8.072827 4.452052 4.632902 6.779602 6.662371 2.477762 12.428415 0.000000 5.144839 8.080241 2.782166 11.086928 3.948264 11.977247 3.452148 9.342858 2.205727 9.743760 3.453545 7.909106 2.568977 6.626562 4.078314 11.609980 2.157128 10.363961 1.093858 11.732817 5.385230 13.330446 4.664063 13.080035 6.194027 13.833464 5.895050 9.134327 4.349595 8.072785 8.780040 2.336499 2.332985 6.779581 6.662510 4.452049 4.632910 12.428430 2.477757 10.288446 0.000000 7.450276 4.991917 9.989476 2.188668 12.067325 3.475640 12.620789 4.128861 10.741591 2.735249 11.121406 6.414474 9.825331 7.301949 9.249102 4.661879 12.252135 4.930715 11.344413 1.096487 12.683150 3.937908 13.692642 2.167564 13.722753 3.453916 14.206350 2.533348 10.834732 6.756618 6.754355 10.863922 9.303476 8.334665 7.191721 9.392429 9.911102 5.618745 12.828753 6.009985 11.248504 0.000000 7.450303 9.989429 4.991918 12.067242 2.188668 12.620641 3.475640 10.741502 4.128862 11.121355 2.735250 9.825239 6.414474 9.249079 7.301954 12.251953 4.661878 11.344255 4.930716 12.683101 1.096486 13.692474 3.937908 13.722675 2.167563 14.206216 3.453915 10.834738 2.533351 9.303315 10.863817 6.754353 6.756618 9.392357 9.911150 8.334666 7.191716 12.828531 5.618745 11.248317 6.009987 12.445802 0.000000 9.185075 6.321823 11.995525 3.479458 14.365299 2.186423 15.288091 4.923518 13.034240 4.668449 13.215671 7.009406 11.996920 8.484001 10.957568 2.738870 15.093474 4.130273 14.025979 3.938361 14.775197 1.096943 16.484017 3.450198 15.984809 2.167827 16.809036 5.634959 12.568799 6.873730 6.867245 13.001790 11.911666 9.113106 8.787643 11.170334 11.163127 2.509227 15.893851 4.821252 14.050176 5.034847 14.212934 0.000000 9.185082 11.995596 6.321823 14.365405 3.479458 15.288134 2.186424 13.034298 4.923519 13.215788 4.668449 11.996919 7.009405 10.957596 8.484002 15.093467 2.738870 14.025974 4.130273 14.775353 3.938361 16.484056 1.096943 15.984951 3.450197 16.809122 2.167826 12.568972 5.634960 11.911584 13.001797 6.867247 6.873724 11.170293 11.163252 9.113102 8.787644 15.893805 2.509228 14.050124 4.821250 14.213141 5.034847 17.221608 0.000000 9.696626 7.047478 12.246394 3.456724 14.153211 3.943671 14.798938 5.896950 12.993747 4.666514 13.240833 8.348827 12.184138 9.448035 11.545240 5.374349 14.545017 6.200077 13.678633 2.163458 14.622271 3.436996 15.820387 1.095812 15.631463 2.190973 16.211738 4.856933 12.853512 8.544021 8.538995 13.241538 11.721733 10.410134 9.423013 11.724882 12.114093 5.997352 15.159296 7.273248 13.651508 2.498777 14.284373 4.347537 16.389212 0.000000 9.696648 12.246373 7.047478 14.153168 3.456724 14.798826 3.943671 12.993690 5.896951 13.240821 4.666515 12.184064 8.348826 11.545228 9.448038 14.544864 5.374349 13.678503 6.200077 14.622270 2.163458 15.820255 3.436996 15.631434 1.095812 16.211645 2.190973 12.853561 4.856935 11.721586 13.241454 8.538993 8.544018 11.724815 12.114161 10.410133 9.423009 15.159099 5.997352 13.651343 7.273248 14.284426 2.498776 16.389035 4.347537 16.084096 0.000000 10.417961 7.566564 13.119296 3.954343 15.191000 3.456052 16.009498 6.198976 14.006325 5.382410 14.173606 8.589454 13.123854 9.933836 12.273898 4.672114 15.826527 5.906176 14.872742 3.441666 15.576188 2.166715 17.101803 2.192389 16.674008 1.095475 17.414202 6.023797 13.623417 8.595848 8.588993 14.175514 12.850633 10.736034 10.080754 12.483842 12.651208 4.837469 16.549611 6.822434 14.895577 4.349717 15.089353 2.503779 17.775138 2.513322 17.060413 0.000000 10.417975 13.119328 7.566564 15.191045 3.954344 16.009474 3.456052 14.006333 6.198977 14.173670 5.382411 13.123820 8.589453 12.273908 9.933837 15.826454 4.672113 14.872680 5.906176 15.576282 3.441666 17.101767 2.166715 16.674082 2.192389 17.414212 1.095475 13.623541 6.023798 12.850520 14.175479 8.588993 8.595843 12.483788 12.651309 10.736031 10.080752 16.549494 4.837470 14.895471 6.822432 15.089502 4.349717 17.775058 2.503778 17.060521 2.513322 18.310099 0.000000 0.3173249 0.0443502 0.0408358 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= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 14752 LenP2D= 44247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1474.33762748943 -1474.46890907500 -0.131281585569 -1474.66363738400 -0.194728308992 -1474.33558012431 0.328057259687 -1474.68132396493 -0.345743840618 -1474.71665873993 -0.035334775007 -1474.71675601015 -0.000097270221 -1474.71676459935 -0.000008589199 -1474.71668377862 0.000080820734 -1474.71669674594 -0.000012967322 -1474.71669307822 0.000003667718 -1474.71669765455 -0.000004576323 -1474.71669777307 -0.000000118524 -1474.71669777466 -0.000000001589 -1474.71669777491 -0.000000000250 -1474.71669777494 -0.000000000028 -1474.71669777 16 1.469481593120e+03 -8.107777401444e+03 2.835925257290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 2.07785959e-04 1.42811471e+00 -2.70825847e-04 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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000003178 -0.021483602 0.000004012 -0.003396231 0.007614815 0.002831549 0.003403179 0.007613078 -0.002832418 0.011935592 -0.002592485 0.010651917 -0.011940757 -0.002595640 -0.010647023 -0.012912374 -0.000376038 -0.010513498 0.012916500 -0.000372632 0.010508888 0.000143074 -0.001170763 0.002350288 -0.000144397 -0.001171204 -0.002349881 -0.004848435 -0.012220927 0.000338919 0.004848841 -0.012221953 -0.000336528 -0.004652805 0.000786152 0.004564732 0.004651814 0.000782153 -0.004563191 -0.011121587 0.018911759 0.002570881 0.011117658 0.018914238 -0.002573433 -0.009208826 -0.012922815 -0.003021562 0.009209076 -0.012921532 0.003021848 0.008216289 0.009083125 0.002811224 -0.008216389 0.009082412 -0.002810126 0.008857760 0.014195315 0.001984000 -0.008857760 0.014195049 -0.001984825 -0.002946725 0.014458382 -0.007798359 0.002950571 0.014459930 0.007792588 -0.007979320 -0.015689542 -0.000714432 0.007979532 -0.015688679 0.000716964 0.001339852 -0.015434497 0.006801843 -0.001343436 -0.015436194 -0.006796693 0.003034133 0.001437423 0.002066987 -0.003035024 0.001437073 -0.002066717 0.001566531 0.003199924 -0.002083911 -0.001991246 0.004601123 -0.002365033 0.001991358 0.004601567 0.002364310 -0.001563811 0.003198722 0.002084364 0.000391001 -0.000147112 -0.002505613 -0.002809845 -0.000550591 -0.001129950 -0.000388990 -0.000146660 0.002504102 0.002807808 -0.000551317 0.001126475 -0.003042999 0.000289871 -0.002542540 0.003043611 0.000290501 0.002541190 -0.001569188 0.005353534 -0.003071844 0.001570205 0.005354020 0.003069172 0.003790517 -0.000737922 0.003343831 -0.003791625 -0.000738640 -0.003342151 -0.004146100 0.000064830 -0.003400819 0.004146944 0.000065769 0.003399130 0.001654955 -0.003481496 0.002633733 -0.001656296 -0.003482742 -0.002632217 -0.003614555 -0.003928014 -0.001509610 0.003615099 -0.003927768 0.001509426 0.021483602 0.006781543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1474.74300477618 -1474.74342746982 -0.000422693634 -1474.74342595368 0.000001516141 -1474.74304156098 0.000384392697 -1474.74304539481 -0.000003833833 -1474.74304363912 0.000001755694 -1474.74304703343 -0.000003394310 -1474.74304707387 -0.000000040438 -1474.74304707575 -0.000000001884 -1474.74304707618 -0.000000000430 -1474.74304707615 0.000000000035 -1474.74304708 11 1.468142923066e+03 -7.767848086213e+03 2.666437978892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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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0.077533 0.089532 0.093659 0.101250 0.109229 0.109960 0.112726 0.121880 0.122219 0.133463 0.133576 0.135019 0.135574 0.140214 0.140660 0.142705 0.143028 0.146091 0.155776 0.158694 0.165533 0.171701 0.173703 0.180362 0.181127 0.184969 0.194202 0.196551 0.202379 0.215603 0.221968 0.222079 0.232013 0.234174 0.242260 0.243182 0.245412 0.251514 0.257548 0.262618 0.263225 0.269355 0.276873 0.283774 0.284728 0.293584 0.293799 0.296661 0.305065 0.307873 0.310054 0.313624 0.317440 0.320638 0.325764 0.330190 0.340869 0.344555 0.347966 0.349773 0.355555 0.361774 0.365358 0.366259 0.366837 0.367603 0.374046 0.374182 0.376387 0.380000 0.381751 0.385295 0.385772 0.394511 0.401770 0.404206 0.409388 0.409526 0.411803 0.412418 0.422691 0.424346 0.424465 0.425134 0.433049 0.438938 0.442101 0.444708 0.449065 0.450422 0.461373 0.465451 0.478535 0.487296 0.489048 0.497739 0.507320 0.511975 0.514643 0.547282 0.548590 0.563639 0.568477 0.568651 0.575754 0.584075 0.595027 0.617502 0.619690 0.620769 0.621742 0.634781 0.642509 0.646974 0.666207 0.669779 0.707586 0.708191 0.735952 0.739469 0.744243 0.760384 0.764507 0.766404 0.783862 0.808312 0.810212 0.821486 0.821814 0.851547 0.854088 0.875394 0.885373 0.892362 0.901450 0.902913 0.917284 0.919693 0.950556 0.952755 0.967844 0.969364 0.980585 0.981927 0.992032 0.992287 1.016835 1.023430 1.045309 1.047299 1.067181 1.067506 1.076399 1.077275 1.083055 1.104242 1.114449 1.125990 1.146853 1.147287 1.168558 1.169804 1.183564 1.192899 1.227739 1.231433 1.266736 1.267570 1.288428 1.295888 1.304754 1.339074 1.369672 1.378749 1.438155 1.438623 1.474086 1.474281 1.796593 1.807854 5.160621 5.161031 5.293213 7.377384 22.259318 22.260498 22.465163 22.465259 22.482374 22.497239 22.551761 22.551967 22.570735 22.570736 22.584253 22.584272 22.612098 22.630405 22.681796 22.681947 22.694392 22.694394 22.745578 22.745665 22.764503 22.764920 22.790593 22.790910 41.564432 41.566019 191.612782 121.096396 29.116003 29.116012 15.958660 15.958844 15.956770 15.956772 15.956119 15.956827 15.954119 15.954119 15.953683 15.953684 15.954411 15.954411 15.954293 15.954296 15.955964 15.955967 15.954478 15.954480 15.956053 15.956053 15.954709 15.954709 15.953109 15.953122 18.393576 17.453703 17.460465 17.474695 2.518957 2.520497 1.500281 1.500752 1.582100 1.547727 1.610700 1.561420 1.616397 1.599385 1.751165 1.679700 1.684028 1.683378 1.845226 1.557288 1.530038 1.602951 1.743390 1.480928 1.353536 1.411242 1.637776 1.500983 1.484669 1.236973 1.237533 1.261936 1.246589 1.099942 1.238891 1.399206 1.399963 1.313698 1.278973 1.277796 1.232051 1.357042 1.330757 1.263097 1.281090 1.438962 1.339023 1.397380 1.286835 1.239762 1.058305 1.357573 1.352800 1.497096 1.293055 1.437395 1.570502 1.453614 1.645896 1.594731 1.755987 1.887020 1.734508 1.276204 1.378518 1.267866 1.293977 1.325063 1.326846 1.787352 1.510990 1.567647 1.397431 1.399265 1.552860 1.555684 1.394867 1.389834 1.799965 2.174856 2.092390 1.715332 1.739645 1.990310 1.295141 1.255404 1.258926 1.491295 1.245126 1.166262 1.358547 1.160927 1.157047 1.667431 1.674653 1.192139 1.160279 1.162419 1.159044 1.156573 1.180621 1.346021 1.252441 1.470702 1.367461 1.453866 1.631496 1.446070 1.766210 1.680900 1.447208 1.559539 1.590732 1.659642 1.094497 1.106580 1.169612 1.216307 1.158031 1.029592 1.221624 1.393152 1.290001 1.327517 1.567713 1.457656 1.436411 1.319518 1.340274 1.348281 1.239657 1.574297 1.565061 1.437118 1.524504 1.527420 1.762198 1.507352 1.999311 1.543335 1.711499 1.975428 1.828113 1.638991 1.716053 1.537751 1.416464 1.609990 1.499016 1.676365 1.656526 1.853257 2.007935 1.865363 1.942797 1.479188 1.457106 1.920229 1.587471 1.981796 1.516191 1.503588 2.049505 1.887249 2.125949 1.578301 1.642409 2.336451 2.463328 1.999693 2.129885 2.007799 2.067456 1.878919 1.635769 2.102862 2.299583 2.207107 2.263273 1.836639 1.986675 1.764598 1.931454 1.533157 1.511135 2.240042 2.641712 2.598538 2.390391 2.094570 2.328633 2.439043 2.443577 2.560034 2.578703 2.698349 3.006327 2.664959 2.669153 2.633252 2.810784 2.794267 2.147777 2.079274 2.508791 2.268109 2.275956 2.044248 2.036579 2.526278 2.472698 2.749229 2.406223 2.676167 2.709451 2.907667 2.953839 2.837193 2.907895 2.912592 3.019075 2.989614 2.899978 2.863637 2.932285 2.925130 2.920547 2.908004 2.934528 2.949943 3.010495 3.041044 3.022734 3.015730 2.829586 2.948750 2.866104 2.692272 2.585029 2.646231 2.618026 2.620420 2.790043 2.690000 2.733353 2.771742 2.782213 2.776426 2.716458 2.752795 2.861120 2.865010 2.853419 2.711261 2.882343 2.734754 2.793541 2.874917 2.910729 2.909513 2.913706 2.913572 5.392403 5.390002 13.883830 13.839908 13.863347 29.707415 57.411188 57.411171 57.406795 57.406612 57.406081 57.406100 57.406430 57.406657 57.402731 57.402722 57.401735 57.401719 57.383177 57.383245 57.402469 57.402372 57.405563 57.405589 57.399381 57.399406 57.389677 57.389656 57.376878 57.377011 105.841891 105.841764 495.137742 1.468142923066D+03 PT5688.800S 2017-11-29T04:20:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.289807 -0.265530 -0.265543 0.382857 0.382856 0.371893 0.371893 0.385405 0.385408 -0.591973 -0.591969 -0.258669 -0.258658 -0.719527 -0.719533 -0.412646 -0.412646 -0.373684 -0.373684 -0.411125 -0.411124 -0.409772 -0.409771 -0.243520 -0.243520 -0.253895 -0.253895 0.270713 0.270717 0.225909 0.220201 0.220201 0.225909 0.243060 0.265568 0.243066 0.265562 0.235965 0.235965 0.252147 0.252145 0.243492 0.243494 0.239236 0.239236 0.229296 0.229297 0.229693 0.229694 0.00000 -9.96449 -9.96448 -9.93406 -9.93405 -9.91567 -9.91567 -9.91194 -9.91194 -9.91072 -9.91072 -9.90989 -9.90989 -9.90358 -9.90358 -9.90341 -9.90341 -9.90195 -9.90195 -9.90131 -9.90131 -9.89844 -9.89844 -7.67474 -5.69829 -5.69391 -5.68305 -0.96875 -0.96868 -0.79170 -0.79151 -0.75350 -0.74553 -0.73594 -0.71492 -0.69956 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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 0.74108 1.22731 0.97817 1.00848 1.07747 0.89117 1.78720 1.79382 1.81312 0.21292 0.21216 0.20892 0.55215 0.63445 0.88416 0.31355 0.49267 0.95785 1.13233 0.85934 0.94444 0.91013 1.11801 1.12585 1.18518 0.31640 0.29442 0.37510 1.13233 0.85934 0.94444 0.91013 1.11802 1.12579 1.18522 0.31642 0.29436 0.37515 1.17437 0.81385 0.75643 0.43946 0.87185 0.85254 0.87745 -0.06658 0.05060 -0.16182 1.17437 0.81385 0.75643 0.43946 0.87185 0.85258 0.87742 -0.06659 0.05053 -0.16174 1.17434 0.81387 0.75455 0.44101 0.87774 0.85734 0.87741 -0.05561 0.04985 -0.17844 1.17434 0.81387 0.75455 0.44101 0.87774 0.85737 0.87738 -0.05562 0.04978 -0.17835 1.17446 0.81401 0.77528 0.30730 0.77371 0.84408 0.91360 0.04034 0.02461 -0.02643 1.17446 0.81401 0.77528 0.30730 0.77371 0.84412 0.91356 0.04035 0.02453 -0.02636 1.17429 0.81400 0.74385 0.58734 0.88564 0.85509 0.90014 0.17408 0.20786 0.23717 1.17429 0.81400 0.74385 0.58734 0.88565 0.85512 0.90011 0.17408 0.20786 0.23718 1.17440 0.81417 0.74419 0.61582 0.90202 0.82225 0.86375 0.07444 0.10454 0.12409 1.17440 0.81417 0.74419 0.61582 0.90203 0.82218 0.86381 0.07445 0.10451 0.12411 1.17431 0.81416 0.71305 0.81045 0.83490 0.86789 0.94453 0.09286 0.16935 0.26818 1.17431 0.81416 0.71305 0.81045 0.83490 0.86789 0.94453 0.09286 0.16935 0.26818 1.17438 0.81397 0.75021 0.57210 0.87707 0.84307 0.89101 0.19137 0.14635 0.16380 1.17438 0.81397 0.75021 0.57210 0.87707 0.84310 0.89097 0.19138 0.14631 0.16384 1.17432 0.81411 0.74624 0.54140 0.88179 0.87629 0.87815 0.09101 0.20668 0.14918 1.17432 0.81411 0.74624 0.54140 0.88179 0.87632 0.87812 0.09101 0.20666 0.14920 1.17438 0.81403 0.75257 0.54761 0.88203 0.84311 0.88796 0.16801 0.15042 0.19026 1.17438 0.81403 0.75257 0.54761 0.88203 0.84314 0.88793 0.16802 0.15039 0.19029 1.17439 0.81403 0.75328 0.54492 0.86842 0.84760 0.89497 0.14369 0.16117 0.20682 1.17439 0.81403 0.75328 0.54492 0.86843 0.84763 0.89493 0.14370 0.16115 0.20683 1.17442 0.81415 0.75463 0.53122 0.86938 0.85457 0.87856 0.06971 0.19035 0.10474 1.17442 0.81415 0.75463 0.53122 0.86938 0.85461 0.87853 0.06970 0.19034 0.10476 1.17440 0.81416 0.75299 0.53144 0.88270 0.85315 0.87149 0.17722 0.15124 0.04087 1.17440 0.81416 0.75299 0.53144 0.88270 0.85318 0.87146 0.17722 0.15118 0.04093 0.51111 0.22853 0.51111 0.22853 0.51065 0.26477 0.51306 0.27467 0.51306 0.27467 0.51065 0.26477 0.50857 0.24808 0.50815 0.22247 0.50857 0.24808 0.50815 0.22247 0.51572 0.25083 0.51572 0.25083 0.51723 0.23563 0.51723 0.23563 0.51585 0.24579 0.51585 0.24579 0.51626 0.24714 0.51626 0.24714 0.51626 0.25753 0.51626 0.25753 0.51621 0.25743 0.51621 0.25743 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 S O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.213374 -0.261207 -0.261205 0.391843 0.391844 0.387940 0.387940 0.359051 0.359050 -0.579473 -0.579473 -0.239656 -0.239659 -0.689684 -0.689687 -0.423327 -0.423327 -0.359171 -0.359171 -0.410385 -0.410385 -0.409288 -0.409288 -0.241727 -0.241727 -0.249673 -0.249673 0.260357 0.260357 0.224581 0.212269 0.212270 0.224581 0.243358 0.269384 0.243358 0.269383 0.233448 0.233449 0.247139 0.247139 0.238357 0.238357 0.236602 0.236602 0.226207 0.226208 0.226368 0.226368 0.00000 5.92509746e-05 1.46921885e+00 -2.16099530e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 3.7344 -0.0005 3.7344 -156.0171 -143.8379 -154.7312 0.0021 15.2362 -0.0003 -4.4884 7.6908 -3.2025 0.0021 15.2362 -0.0003 0.0697 7.5754 -0.1364 0.0438 -116.8195 -0.0335 0.0113 -22.8323 -0.0541 69.7337 -28733.7605 -3444.4875 -1001.5093 0.4654 915.5356 0.1912 0.1317 -59.9030 0.0856 -5147.4580 -4814.8001 -729.0136 -0.0376 -139.8146 0.1597 0 -1474.7430471 9.485E-9 4.254E-5 -3.336992,5.7179503,-2.3809583,0.0015281,11.3277226,-0.000195 C01 [X(C24H22O2S1)] 0.0000593 1.4692189 -0.0002161 @ 0.000000037 -0.000077519 0.000000022 0.000090961 0.000070777 -0.000049272 -0.000091062 0.000070817 0.000049314 0.000037406 -0.000035164 0.000090287 -0.000037405 -0.000035170 -0.000090190 -0.000079546 -0.000013817 -0.000086046 0.000079524 -0.000013844 0.000085972 -0.000075849 -0.000030293 -0.000036790 0.000075955 -0.000030366 0.000036705 -0.000005646 0.000032525 -0.000050088 0.000005642 0.000032588 0.000050047 -0.000009908 -0.000085887 0.000068117 0.000009900 -0.000085858 -0.000067992 -0.000151334 0.000080016 -0.000002001 0.000151292 0.000079935 0.000001906 0.000017350 -0.000007577 0.000026252 -0.000017320 -0.000007629 -0.000026270 0.000022642 0.000002335 0.000023512 -0.000022624 0.000002332 -0.000023388 0.000036090 0.000057351 -0.000046983 -0.000036103 0.000057395 0.000046967 0.000051024 0.000037851 0.000005624 -0.000050999 0.000037854 -0.000005585 -0.000063420 -0.000007094 -0.000071115 0.000063394 -0.000007090 0.000071089 0.000025380 -0.000035190 0.000067213 -0.000025404 -0.000035235 -0.000067276 -0.000001792 -0.000000188 -0.000002900 0.000001799 -0.000000195 0.000002901 0.000004165 -0.000001399 -0.000003132 -0.000008584 0.000007013 -0.000001662 0.000008711 0.000006986 0.000001665 -0.000004251 -0.000001336 0.000003106 0.000004831 -0.000019837 -0.000018705 0.000056211 -0.000023476 -0.000006430 -0.000004923 -0.000019816 0.000018657 -0.000056180 -0.000023447 0.000006545 0.000023471 0.000015332 -0.000004579 -0.000023476 0.000015329 0.000004572 -0.000009128 -0.000008291 -0.000017452 0.000009166 -0.000008315 0.000017393 -0.000019298 -0.000012721 -0.000007792 0.000019303 -0.000012740 0.000007800 -0.000001450 -0.000010709 0.000001121 0.000001442 -0.000010718 -0.000001129 0.000018200 0.000011190 0.000000120 -0.000018195 0.000011196 -0.000000130 0.000007197 0.000016051 -0.000024505 -0.000007196 0.000016046 0.000024506 352.32059999999973 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,12,13,14,15,10,11,6,7,4,5,8,9,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49SOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s2;s3;s1s12;s1s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000218475 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H22O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.32059999999973 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,12,13,14,15,10,11,6,7,4,5,8,9,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49SOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s2;s3;s1s12;s1s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9286.inp" -scrdir="/scratch/" chk=000218475-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218475 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000043 0.020112 0.006876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.077893e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.5241849831 322 748 322 99 99 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.32059999999973 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,12,13,14,15,10,11,6,7,4,5,8,9,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49SOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s2;s3;s1s12;s1s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.179468 0.000000 3.179482 6.308908 0.000000 6.575877 3.708038 9.400915 0.000000 6.575895 9.400920 3.708039 11.829551 0.000000 7.185635 4.257984 10.059002 1.451496 12.551436 0.000000 7.185645 10.059045 4.257985 12.551494 1.451496 13.382632 0.000000 4.447901 1.407407 7.486046 2.456175 10.357877 2.852211 11.094769 0.000000 4.447912 7.486066 1.407407 10.357899 2.456175 11.094745 2.852212 8.615484 0.000000 5.224825 2.381011 8.111695 1.428223 10.718261 2.485829 11.387032 1.399960 9.104476 0.000000 5.224844 8.111683 2.381011 10.718239 1.428223 11.386958 2.485828 9.104437 1.399959 9.566694 0.000000 2.829066 1.470383 5.924444 4.920595 9.260519 5.155007 9.975751 2.465260 7.237412 3.725677 7.886321 0.000000 2.829068 5.924490 1.470382 9.260571 4.920594 9.975773 5.155005 7.237446 2.465258 7.886382 3.725676 5.506489 0.000000 1.897802 2.412587 4.858729 6.118057 8.410734 6.548532 8.988186 3.735148 6.197029 4.785157 7.035453 1.522880 4.196723 0.000000 1.897803 4.858732 2.412589 8.410735 6.118059 8.988170 6.548533 6.197023 3.735149 7.035462 4.785159 4.196699 1.522880 2.838319 0.000000 6.596014 3.757095 9.516943 2.477350 12.206340 1.430999 13.095566 2.446660 10.654366 2.834700 10.960897 4.283837 9.424909 5.777278 8.300249 0.000000 6.596018 9.517013 3.757096 12.206438 2.477348 13.095610 1.430997 10.654424 2.446660 10.961006 2.834699 9.424912 4.283836 8.300278 5.777278 12.799121 0.000000 5.288682 2.503261 8.278658 2.854417 11.157606 2.466854 12.008492 1.434648 9.469822 2.461168 9.865237 2.887888 8.113124 4.386978 6.941755 1.396444 11.643233 0.000000 5.288685 8.278724 2.503263 11.157693 2.854417 12.008531 2.466853 9.469876 1.434650 9.865335 2.461168 8.113127 2.887887 6.941784 4.386978 11.643234 1.396444 10.439471 0.000000 7.581620 4.886807 10.251292 1.437396 12.431791 2.484521 13.084211 3.781301 11.088252 2.506382 11.422974 6.210516 10.126677 7.284824 9.420969 3.783791 12.756720 4.291455 11.798637 0.000000 7.581642 10.251273 4.886809 12.431753 1.437397 13.084110 2.484522 11.088199 3.781302 11.422964 2.506383 10.126606 6.210515 9.420958 7.284827 12.756581 3.783790 11.798515 4.291456 13.002912 0.000000 8.590579 5.691423 11.402497 2.489844 13.742912 1.434393 14.603013 4.286358 12.399635 3.790657 12.620873 6.565310 11.372464 7.976831 10.405566 2.508997 14.374428 3.786612 13.328265 2.841422 14.196200 0.000000 8.590589 11.402547 5.691424 13.742982 2.489843 14.603021 1.434393 12.399667 4.286359 12.620959 3.790657 11.372446 6.565309 10.405584 7.976832 14.374388 2.508996 13.328229 3.786612 14.196318 2.841422 15.783350 0.000000 8.887925 6.140323 11.537794 2.463085 13.605237 2.847931 14.302558 4.919204 12.361650 3.777412 12.622469 7.383607 11.469506 8.552468 10.743508 4.278545 14.037856 5.128710 13.108738 1.395843 14.094441 2.451179 15.382455 0.000000 8.887945 11.537788 6.140324 13.605221 2.463086 14.302474 2.847932 12.361613 4.919205 12.622479 3.777412 11.469445 7.383607 10.743502 8.552471 14.037731 4.278543 13.108629 5.128711 14.094466 1.395844 15.382355 2.451178 15.164235 0.000000 9.342728 6.483917 12.073484 2.858970 14.229949 2.460891 15.028496 5.127444 12.977819 4.286969 13.188291 7.540274 12.047164 8.861761 11.195608 3.779915 14.808170 4.927731 13.831322 2.456787 14.666380 1.396045 16.146293 1.433574 15.785540 0.000000 9.342743 12.073510 6.483918 14.229984 2.858970 15.028464 2.460892 12.977821 5.127445 13.188346 4.286970 12.047127 7.540273 11.195616 8.861763 14.808092 3.779914 13.831253 4.927731 14.666461 2.456787 16.146249 1.396045 15.785600 1.433574 16.500533 0.000000 5.007032 2.564902 7.755753 2.197236 10.276294 3.485001 10.834571 2.154183 8.658526 1.094921 9.185758 4.031677 7.471634 4.784497 6.777868 3.929370 10.351404 3.446499 9.297565 2.760185 11.042180 4.682541 12.036287 4.149151 12.191830 4.946034 12.660457 0.000000 5.007057 7.755704 2.564901 10.276218 2.197236 10.834443 3.485001 8.658442 2.154182 9.185708 1.094921 7.471543 4.031675 6.777842 4.784500 10.351245 3.929368 9.297421 3.446499 11.042132 2.760186 12.036144 4.682542 12.191760 4.149153 12.660343 4.946035 8.916619 0.000000 2.966861 2.126774 5.800637 5.120674 8.965642 5.171179 9.819499 2.763249 7.106755 4.068126 7.582357 1.108875 5.640228 2.176563 4.355098 4.173154 9.412890 2.840499 8.137639 6.456550 9.710476 6.527939 11.205244 7.546970 11.076894 7.581348 11.770230 4.506115 7.030988 0.000000 3.817886 2.120492 6.866979 5.117313 10.291699 5.166404 10.988093 2.762023 8.212207 4.066775 8.902712 1.111068 6.340082 2.166219 4.943858 4.169630 10.389380 2.839172 9.050441 6.452934 11.172603 6.521830 12.396230 7.541872 12.523642 7.575077 13.094643 4.506937 8.487749 1.809181 0.000000 3.817885 6.867024 2.120491 10.291755 5.117311 10.988112 5.166404 8.212239 2.762022 8.902777 4.066772 6.340074 1.111068 4.943877 2.166218 10.389369 4.169633 9.050429 2.839174 11.172683 6.452932 12.396246 6.521830 12.523711 7.541870 13.094683 7.575076 8.487850 4.506932 6.498374 7.077652 0.000000 2.966858 5.800746 2.126774 8.965768 5.120670 9.819598 5.171174 7.106859 2.763244 7.582489 4.068124 5.640287 1.108876 4.355160 2.176564 9.412965 4.173147 8.137709 2.840492 9.710620 6.456549 11.205342 6.527935 11.077031 7.546968 11.770347 7.581344 7.031146 4.506114 5.917547 6.498446 1.809181 0.000000 2.467173 3.370141 4.938226 7.021856 8.576084 7.301210 9.175359 4.582615 6.330039 5.747031 7.172392 2.148713 4.252725 1.104840 2.747048 6.375620 8.484967 4.983950 7.102243 8.252971 9.584720 8.706971 10.608414 9.478232 10.926035 9.684275 11.396400 5.837180 6.887131 2.521784 2.458443 4.818406 4.644973 0.000000 2.489674 2.628229 5.318551 6.213377 8.882197 6.784572 9.306057 3.975339 6.583243 4.844053 7.559677 2.172124 4.412662 1.103161 3.196913 6.148432 8.483008 4.801649 7.127196 7.277321 9.983443 8.208611 10.705236 8.582911 11.259104 8.999933 11.592042 4.688386 7.437903 3.094624 2.536013 5.082900 4.359730 1.804266 0.000000 2.467175 4.938283 3.370140 8.576143 7.021854 9.175407 7.301206 6.330092 4.582612 7.172454 5.747030 4.252759 2.148711 2.747091 1.104840 8.485004 6.375615 7.102280 4.983945 9.584786 8.252970 10.608462 8.706967 10.926098 9.478231 11.396454 9.684272 6.887204 5.837180 4.644971 4.818451 2.458434 2.521787 2.573130 2.770759 0.000000 2.489673 5.318479 2.628225 8.882115 6.213374 9.305950 6.784572 6.583153 3.975336 7.559607 4.844049 4.412558 2.172125 3.196856 1.103161 8.482884 6.148435 7.127075 4.801652 9.983375 7.277318 10.705124 8.208611 11.259026 8.582908 11.591944 8.999932 7.437860 4.688378 4.359584 5.082795 2.536018 3.094625 2.770661 3.781615 1.804267 0.000000 7.352322 4.656409 10.218362 3.469851 12.900963 2.183350 13.853464 3.442170 11.384927 3.931300 11.638802 4.936887 10.168446 6.458901 8.981517 1.096604 13.600041 2.160084 12.434306 4.663632 13.395619 2.737826 15.138414 4.919140 14.693074 4.127431 15.525917 5.025933 10.963874 4.694406 4.691435 11.103786 10.242508 6.919413 6.902272 9.177111 9.052849 0.000000 7.352320 10.218455 4.656409 12.901097 3.469850 13.853545 2.183349 11.385013 3.442171 11.638942 3.931299 10.168467 4.936885 8.981556 6.458899 13.600074 1.096605 12.434334 2.160083 13.395798 4.663632 15.138494 2.737827 14.693242 4.919139 15.526038 4.127431 10.964064 5.025932 10.242450 11.103819 4.691438 4.694397 9.177081 9.052987 6.919406 6.902275 14.434616 0.000000 5.144841 2.782161 8.080149 3.948264 11.086806 3.452150 11.977167 2.205725 9.342772 3.453544 9.743631 2.568975 7.909075 4.078311 6.626517 2.157130 11.609937 1.093858 10.363922 5.385230 11.732662 4.664065 13.330368 6.194028 13.079891 5.895052 13.833355 4.349594 9.134157 2.332993 2.336489 8.779997 8.072827 4.452052 4.632902 6.779602 6.662371 2.477762 12.428414 0.000000 5.144839 8.080242 2.782166 11.086928 3.948263 11.977247 3.452147 9.342858 2.205727 9.743760 3.453544 7.909106 2.568978 6.626562 4.078314 11.609979 2.157128 10.363960 1.093857 11.732817 5.385230 13.330446 4.664063 13.080036 6.194026 13.833464 5.895050 9.134327 4.349595 8.072785 8.780040 2.336499 2.332985 6.779581 6.662511 4.452050 4.632911 12.428430 2.477757 10.288445 0.000000 7.450276 4.991917 9.989477 2.188667 12.067325 3.475639 12.620789 4.128861 10.741591 2.735249 11.121406 6.414474 9.825331 7.301949 9.249103 4.661879 12.252135 4.930715 11.344413 1.096486 12.683150 3.937908 13.692642 2.167564 13.722753 3.453916 14.206350 2.533348 10.834732 6.756618 6.754355 10.863922 9.303476 8.334665 7.191721 9.392428 9.911102 5.618744 12.828753 6.009985 11.248505 0.000000 7.450303 9.989429 4.991919 12.067242 2.188668 12.620642 3.475639 10.741503 4.128862 11.121356 2.735250 9.825238 6.414474 9.249080 7.301954 12.251953 4.661878 11.344255 4.930716 12.683101 1.096485 13.692474 3.937907 13.722675 2.167564 14.206216 3.453915 10.834739 2.533351 9.303315 10.863817 6.754352 6.756618 9.392357 9.911150 8.334666 7.191716 12.828531 5.618744 11.248317 6.009986 12.445802 0.000000 9.185075 6.321822 11.995525 3.479459 14.365299 2.186424 15.288091 4.923519 13.034240 4.668450 13.215672 7.009406 11.996920 8.484001 10.957568 2.738870 15.093474 4.130273 14.025980 3.938361 14.775197 1.096943 16.484017 3.450197 15.984809 2.167827 16.809037 5.634960 12.568799 6.873730 6.867246 13.001791 11.911666 9.113106 8.787643 11.170334 11.163127 2.509227 15.893851 4.821253 14.050176 5.034847 14.212935 0.000000 9.185082 11.995596 6.321824 14.365404 3.479459 15.288135 2.186424 13.034299 4.923520 13.215788 4.668449 11.996919 7.009405 10.957596 8.484002 15.093467 2.738870 14.025973 4.130273 14.775353 3.938362 16.484056 1.096944 15.984951 3.450197 16.809122 2.167826 12.568972 5.634960 11.911584 13.001797 6.867247 6.873724 11.170294 11.163253 9.113102 8.787645 15.893805 2.509228 14.050124 4.821249 14.213142 5.034847 17.221608 0.000000 9.696626 7.047477 12.246394 3.456724 14.153210 3.943671 14.798938 5.896950 12.993747 4.666514 13.240833 8.348827 12.184137 9.448034 11.545240 5.374349 14.545016 6.200077 13.678634 2.163458 14.622271 3.436996 15.820387 1.095812 15.631463 2.190973 16.211738 4.856933 12.853512 8.544021 8.538995 13.241539 11.721733 10.410134 9.423013 11.724882 12.114093 5.997352 15.159296 7.273248 13.651509 2.498777 14.284373 4.347538 16.389212 0.000000 9.696648 12.246373 7.047478 14.153168 3.456725 14.798826 3.943671 12.993690 5.896951 13.240821 4.666515 12.184063 8.348826 11.545228 9.448037 14.544864 5.374348 13.678502 6.200077 14.622269 2.163458 15.820254 3.436995 15.631433 1.095812 16.211645 2.190973 12.853561 4.856934 11.721586 13.241454 8.538992 8.544018 11.724815 12.114161 10.410133 9.423009 15.159098 5.997352 13.651342 7.273247 14.284426 2.498776 16.389035 4.347537 16.084095 0.000000 10.417961 7.566563 13.119296 3.954343 15.190999 3.456051 16.009498 6.198976 14.006324 5.382410 14.173606 8.589454 13.123853 9.933835 12.273897 4.672114 15.826526 5.906176 14.872742 3.441666 15.576188 2.166715 17.101803 2.192389 16.674008 1.095474 17.414201 6.023797 13.623416 8.595847 8.588993 14.175514 12.850633 10.736034 10.080753 12.483841 12.651208 4.837469 16.549611 6.822433 14.895576 4.349716 15.089352 2.503779 17.775137 2.513322 17.060412 0.000000 10.417976 13.119329 7.566565 15.191044 3.954344 16.009474 3.456052 14.006333 6.198978 14.173670 5.382411 13.123820 8.589453 12.273908 9.933837 15.826454 4.672113 14.872680 5.906176 15.576282 3.441667 17.101767 2.166715 16.674082 2.192389 17.414212 1.095475 13.623541 6.023798 12.850520 14.175479 8.588993 8.595844 12.483789 12.651310 10.736031 10.080753 16.549494 4.837470 14.895471 6.822431 15.089502 4.349716 17.775059 2.503779 17.060521 2.513322 18.310098 0.000000 C24H22O2S 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 0 352.32059999999973 AuxInfo=1/0/N:26,27,24,25,22,23,20,21,16,17,18,19,12,13,14,15,10,11,6,7,4,5,8,9,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:49SOOC3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s2;s3;s4s8;s5s9;s2;s3;s1s12;s1s13;s6;s7;s8s16;s9s17;s4;s5;s6;s7;s20;s21;s22s24;s23s25;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173249 0.0443502 0.0408358 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= 22155 NPrTT= 112260 LenC2= 14752 LenP2D= 44247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 278 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1474.38802833842 -1474.50321057398 -0.115182235565 -1474.68961067020 -0.186400096216 -1474.70967519863 -0.020064528429 -1474.74170724709 -0.032032048465 -1474.74346007517 -0.001752828074 -1474.74347499317 -0.000014918008 -1474.74351656149 -0.000041568313 -1474.74301622707 0.000500334413 -1474.74302095110 -0.000004724028 -1474.74301771588 0.000003235220 -1474.74302297192 -0.000005256035 -1474.74302307305 -0.000000101134 -1474.74302307440 -0.000000001347 -1474.74302307485 -0.000000000448 -1474.74302307487 -0.000000000021 -1474.74302307487 -0.000000000005 -1474.74302307 17 1.468143076570e+03 -7.767848425680e+03 2.666438141051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 530000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 7.60D+02 1.20D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.41D+02 2.14D+00. 147 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 9.84D-01 7.07D-02. 147 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.99D-04 1.22D-03. 101 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.07D-07 3.08D-05. 15 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.06D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 4.99D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 707 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.783 0.002 291.815 18.728 0.001 230.297 647.829 0.007 569.343 69.152 0.003 494.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5499S 2017-11-29T04:43:31.000+01:00 -88.07439 -18.79178 -18.79178 -9.96597 -9.96597 -9.96448 -9.96448 -9.93406 -9.93405 -9.91567 -9.91567 -9.91193 -9.91193 -9.91072 -9.91072 -9.90989 -9.90989 -9.90358 -9.90358 -9.90340 -9.90340 -9.90194 -9.90194 -9.90131 -9.90131 -9.89844 -9.89844 -7.67475 -5.69829 -5.69392 -5.68305 -0.96875 -0.96868 -0.79169 -0.79151 -0.75350 -0.74553 -0.73594 -0.71492 -0.69956 -0.69562 -0.66934 -0.66528 -0.65769 -0.64633 -0.62576 -0.57895 -0.56764 -0.56494 -0.55401 -0.53899 -0.53719 -0.53442 -0.52582 -0.48593 -0.48336 -0.46078 -0.46069 -0.45256 -0.45079 -0.44350 -0.42449 -0.41661 -0.41416 -0.40171 -0.39884 -0.39573 -0.38938 -0.38252 -0.37644 -0.37058 -0.36791 -0.36569 -0.36324 -0.36053 -0.35830 -0.34958 -0.34758 -0.34071 -0.34015 -0.32592 -0.31166 -0.30328 -0.30316 -0.30237 -0.29668 -0.29541 -0.28183 -0.27954 -0.27366 -0.26565 -0.26348 -0.24544 -0.24486 -0.20977 -0.20956 -0.18671 -0.18029 -0.17977 -0.06750 -0.06734 -0.03338 -0.03320 -0.00751 -0.00715 -0.00120 0.01334 0.05360 0.05566 0.05592 0.05917 0.07753 0.08953 0.09366 0.10125 0.10923 0.10997 0.11273 0.12188 0.12222 0.13346 0.13358 0.13502 0.13558 0.14022 0.14066 0.14270 0.14303 0.14609 0.15578 0.15870 0.16553 0.17170 0.17370 0.18036 0.18113 0.18497 0.19420 0.19655 0.20238 0.21560 0.22197 0.22208 0.23201 0.23418 0.24226 0.24319 0.24541 0.25152 0.25755 0.26262 0.26323 0.26936 0.27688 0.28378 0.28473 0.29359 0.29380 0.29666 0.30507 0.30788 0.31006 0.31363 0.31744 0.32064 0.32577 0.33019 0.34087 0.34456 0.34797 0.34977 0.35556 0.36178 0.36536 0.36626 0.36684 0.36761 0.37405 0.37419 0.37639 0.38000 0.38175 0.38531 0.38579 0.39451 0.40178 0.40422 0.40939 0.40953 0.41181 0.41242 0.42269 0.42435 0.42446 0.42514 0.43305 0.43894 0.44210 0.44471 0.44907 0.45042 0.46137 0.46545 0.47854 0.48730 0.48905 0.49774 0.50732 0.51198 0.51464 0.54728 0.54859 0.56364 0.56848 0.56865 0.57576 0.58408 0.59503 0.61751 0.61969 0.62077 0.62174 0.63478 0.64251 0.64698 0.66621 0.66978 0.70759 0.70819 0.73595 0.73947 0.74424 0.76038 0.76450 0.76640 0.78386 0.80831 0.81021 0.82149 0.82181 0.85155 0.85409 0.87539 0.88537 0.89236 0.90145 0.90291 0.91728 0.91969 0.95056 0.95276 0.96785 0.96937 0.98059 0.98193 0.99203 0.99229 1.01684 1.02343 1.04531 1.04730 1.06718 1.06750 1.07640 1.07727 1.08305 1.10424 1.11445 1.12599 1.14685 1.14729 1.16856 1.16980 1.18356 1.19290 1.22774 1.23143 1.26673 1.26757 1.28843 1.29589 1.30476 1.33907 1.36967 1.37875 1.43815 1.43862 1.47409 1.47428 1.79659 1.80785 5.16062 5.16103 5.29321 7.37738 22.25932 22.26050 22.46517 22.46526 22.48237 22.49724 22.55176 22.55197 22.57074 22.57074 22.58425 22.58427 22.61210 22.63040 22.68180 22.68195 22.69439 22.69440 22.74558 22.74567 22.76450 22.76492 22.79059 22.79091 41.56443 41.56602 191.61278 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 S O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.213378 -0.261208 -0.261206 0.391843 0.391842 0.387951 0.387953 0.359057 0.359055 -0.579477 -0.579477 -0.239657 -0.239661 -0.689691 -0.689693 -0.423333 -0.423332 -0.359154 -0.359154 -0.410386 -0.410387 -0.409293 -0.409292 -0.241728 -0.241728 -0.249669 -0.249669 0.260355 0.260355 0.224582 0.212269 0.212270 0.224581 0.243359 0.269385 0.243360 0.269384 0.233447 0.233446 0.247132 0.247133 0.238356 0.238356 0.236601 0.236601 0.226207 0.226207 0.226365 0.226365 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 O O C C C C C C C C C C C C C C C C C C C C C C C C 0.213378 -0.261208 -0.261206 0.391843 0.391842 0.387951 0.387953 0.359057 0.359055 -0.319122 -0.319123 0.197194 0.197190 -0.176946 -0.176949 -0.189886 -0.189886 -0.112022 -0.112021 -0.172031 -0.172031 -0.172691 -0.172691 -0.015521 -0.015521 -0.023304 -0.023304 0.00000 2.87741109e-05 1.46924650e+00 -8.16119713e-05 3.96783110e+02 2.36787303e-03 2.91815020e+02 1.87284977e+01 7.22664765e-04 2.30296730e+02 -1.5061 -0.0016 -0.0011 -0.0006 3.6965 6.7404 8.1284 15.0351 15.0852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0268 14.4878 14.9345 26.9979 37.5841 50.4859 60.0640 87.4665 114.0889 130.5184 136.5034 141.2762 151.3416 184.2148 185.2510 242.2867 259.6804 297.1433 297.6002 297.7767 299.7861 371.4451 378.2346 404.8247 404.9809 433.9759 438.7297 475.9396 476.0304 514.5020 514.8685 531.5434 531.5489 554.3613 559.3569 616.7377 616.8704 636.0016 644.3909 648.1281 649.9209 703.2708 703.3729 756.0128 756.0816 757.8108 757.9254 777.2773 777.3185 812.3620 812.8259 821.9787 829.1416 862.3326 862.4216 897.0437 902.3826 902.9946 903.8200 941.9118 944.1158 946.0975 946.2223 967.0602 967.2011 976.4786 984.2788 988.1198 988.1254 1003.9245 1007.5042 1021.5498 1021.5692 1071.4354 1082.0044 1124.9837 1125.5902 1166.1373 1167.3044 1167.4104 1168.7208 1173.1494 1173.2823 1176.5815 1178.5267 1223.2590 1240.2636 1241.3492 1241.9847 1256.9957 1259.9509 1272.9624 1272.9630 1286.1036 1312.5658 1358.6089 1358.6361 1371.3212 1372.4423 1412.8365 1412.9904 1422.8382 1422.8884 1433.6684 1437.0638 1440.4011 1440.5443 1458.8211 1459.4930 1471.4609 1471.6078 1515.7724 1516.2284 1578.9560 1579.0276 1605.4821 1605.8812 1643.5378 1644.1821 2946.8348 2946.8802 3010.0723 3010.5091 3021.4959 3021.7987 3086.9261 3092.5998 3118.4304 3118.4319 3124.1497 3124.1530 3125.9305 3125.9528 3141.6092 3141.6128 3153.1701 3153.1774 3160.7190 3160.7539 3163.5725 3163.5826 5.6607 5.2136 4.6394 6.5668 4.7100 6.0714 5.3661 4.4153 5.5582 4.3118 4.6322 6.4537 5.3165 3.5923 3.7154 2.0767 2.5156 5.0527 4.9634 4.6640 4.4970 4.3109 4.7997 3.1837 3.1925 3.6529 3.7151 2.4628 2.4645 6.4926 6.5078 3.4733 3.4733 5.4204 5.0627 6.4057 6.2604 4.9766 3.1005 2.8119 3.1526 4.2998 4.3484 1.3250 1.3237 4.8377 4.8491 2.3712 2.3744 1.4664 1.4426 2.9267 3.4812 1.4615 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