Gaussian 09 GINC-KIMIK2078 CBGUSER 000266975 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.3058999999998 0 1 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,9,10,8,6,13,14,5,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47SO1O1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s5;s5;s6s9;s6s10;s7;s7;s4;s4;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16082.inp" -scrdir="/scratch/" chk=000266975.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 000266975 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 4 5 15 16 9 10 8 11 12 8 13 14 27 11 28 12 29 30 31 17 19 18 20 32 33 34 35 36 37 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 1.4497 1.4493 1.728 1.7377 1.4802 1.4802 1.3976 1.3979 1.4707 1.4057 1.4073 1.3444 1.4828 1.4839 1.0963 1.3956 1.0958 1.3952 1.096 1.09 1.0887 1.4035 1.4038 1.4038 1.4042 1.1082 1.1046 1.1016 1.1083 1.1013 1.1046 1.3973 1.089 1.3975 1.089 1.397 1.0895 1.3968 1.0897 1.3986 1.0888 1.3984 1.0891 1.3989 1.0892 1.399 1.0891 1.0885 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 15 1 1 9 8 8 11 8 8 13 6 6 7 5 5 11 5 5 12 6 6 9 6 6 10 7 7 17 7 7 18 4 4 4 32 32 33 4 4 4 35 35 36 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 15 16 16 9 10 10 11 12 12 13 14 14 7 27 27 11 28 28 12 29 29 9 30 30 10 31 31 17 19 19 18 20 20 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 121.1725 106.4634 108.2073 106.485 108.3058 105.0958 115.4253 115.4162 114.1962 120.0414 120.0037 119.9454 121.0441 119.301 119.6285 123.8299 120.8376 115.3288 125.6589 114.0499 120.2907 120.2416 120.0934 119.6608 120.2567 120.0188 119.7187 119.9733 119.7929 120.2337 119.9362 119.9993 120.064 120.276 119.821 119.8996 120.2409 119.9657 119.7934 109.1753 109.5695 114.3337 106.4043 109.1117 107.9451 109.1807 114.3235 109.5537 109.1193 106.4104 107.9531 119.8887 119.8688 120.2423 119.9447 120.0481 120.0064 119.8859 119.8981 120.2156 119.9522 119.879 120.1688 120.1882 119.8477 119.9641 120.1906 119.8279 119.9816 120.1917 119.8395 119.9684 120.1912 119.847 119.9617 119.9443 120.054 120.0015 119.9263 120.0489 120.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 16 16 16 1 1 1 15 15 15 1 1 10 10 1 1 9 9 11 11 12 12 8 8 12 12 8 8 11 11 13 13 14 14 8 8 14 14 8 8 13 13 5 5 28 28 5 5 29 29 7 7 19 19 7 7 17 17 7 7 20 20 7 7 18 18 13 13 38 38 14 14 39 39 13 13 40 40 14 14 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 15 16 15 16 15 16 9 10 9 10 9 10 32 33 34 32 33 34 35 36 37 35 36 37 11 28 11 28 12 29 12 29 7 27 7 27 9 30 9 30 10 31 10 31 6 27 6 27 17 19 17 19 18 20 18 20 6 30 6 30 6 31 6 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 177.2051 -46.0477 46.6382 -176.6146 -68.1386 68.6085 -157.0235 21.8539 -23.9637 154.9138 89.5403 -91.5822 -48.7494 -164.9141 73.7781 173.9778 57.8131 -63.4947 48.5661 -73.9682 164.7324 -174.1571 63.3086 -57.9908 -179.5535 1.1895 1.5683 -177.6886 179.7986 -1.086 -1.3229 177.7926 -51.4993 128.7513 130.3739 -49.3755 -178.4876 1.3806 -0.3669 179.5013 178.7642 -0.9855 0.6105 -179.1392 -1.522 178.2129 179.2149 -1.0501 -60.5675 120.1024 118.7325 -60.5977 -52.7035 127.3402 127.9738 -51.9825 -0.722 179.4104 178.5381 -1.3295 0.2333 179.9828 -178.8848 0.8647 -179.4077 0.7142 -0.0781 -179.9562 179.7272 -0.0312 0.3945 -179.3639 179.8468 -0.4935 -0.1969 179.4629 -179.5851 0.4696 0.4584 -179.4869 -0.2222 179.7204 179.6554 -0.402 -0.1501 179.8753 -179.81 0.2154 -0.4121 179.8071 179.3455 -0.4353 -0.3742 179.7447 179.571 -0.3102 0.2059 -179.9372 -179.7366 0.1203 0.236 -179.8481 -179.7894 0.1265 0.1125 -179.7444 179.893 0.0361 0.027 -179.8889 179.908 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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= 20503 NPrTT= 103893 LenC2= 17002 LenP2D= 52118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.48D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00572 0.00651 0.00749 0.00948 0.01145 0.01197 0.01273 0.01738 0.01785 0.01806 0.01848 0.01970 0.02041 0.02047 0.02066 0.02073 0.02079 0.02083 0.02087 0.02102 0.02103 0.02104 0.02106 0.02110 0.02112 0.02113 0.02116 0.02118 0.02118 0.02119 0.02125 0.02137 0.02164 0.02312 0.02488 0.02521 0.03642 0.06896 0.06947 0.07724 0.07767 0.09598 0.10518 0.11149 0.13905 0.15325 0.15928 0.15973 0.15995 0.15996 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16015 0.16021 0.16028 0.16103 0.16172 0.16860 0.17437 0.18275 0.19604 0.20747 0.21825 0.22001 0.22002 0.22007 0.22029 0.22134 0.23124 0.23432 0.23584 0.24227 0.24775 0.24991 0.25002 0.25624 0.27035 0.30975 0.32784 0.32849 0.33106 0.33179 0.33321 0.33523 0.33595 0.34050 0.34138 0.34160 0.34430 0.34600 0.34796 0.34869 0.34881 0.34905 0.34911 0.34917 0.34929 0.34952 0.34963 0.34976 0.34984 0.35414 0.35947 0.37135 0.40536 0.41462 0.41586 0.41649 0.41937 0.42318 0.43433 0.45032 0.45313 0.45386 0.45552 0.45644 0.45778 0.45923 0.46092 0.46249 0.46347 0.46460 0.50359 0.56596 0.61871 0.96337 RFO step: Lambda=-4.53119587D-08. 1 2 0.00146792 0.00000091 0.00000051 0.00000003 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 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 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 3.07377 3.07366 3.59451 3.57784 2.79746 2.79753 2.65941 2.65589 2.78694 2.70084 2.69953 2.60980 2.83234 2.82398 2.07759 2.66088 2.06915 2.66248 2.06890 2.06491 2.07196 2.68644 2.68644 2.69359 2.69139 2.08382 2.08876 2.10492 2.08387 2.10495 2.08866 2.66700 2.07014 2.66473 2.07078 2.66885 2.07079 2.66577 2.06970 2.67423 2.07073 2.67395 2.07070 2.67344 2.07044 2.67290 2.07053 2.07046 2.07035 2.15690 1.82972 1.86866 1.83048 1.87293 1.89290 1.93290 1.93085 2.01792 2.06961 2.06678 2.14644 2.16296 2.05626 2.06135 2.15169 2.08540 2.04520 2.27246 1.98230 2.02839 2.06613 2.09791 2.11836 2.05562 2.10029 2.12658 2.11258 2.09104 2.07921 2.12347 2.07836 2.08135 2.10452 2.10856 2.06963 2.11487 2.10746 2.06085 1.89904 1.87231 1.99161 1.88403 1.91868 1.89489 1.89941 1.99075 1.87287 1.91912 1.88358 1.89481 2.10704 2.07858 2.09753 2.11103 2.08510 2.08646 2.10682 2.08242 2.09391 2.11080 2.08274 2.08952 2.09818 2.09020 2.09478 2.09932 2.08959 2.09416 2.09771 2.09002 2.09545 2.09981 2.08894 2.09443 2.08670 2.09835 2.09811 2.08431 2.09885 2.09996 -3.13785 -0.87693 0.85050 3.11142 -1.14630 1.11462 -2.75033 0.36376 -0.40171 2.71238 1.56706 -1.60203 -0.79809 -2.83207 1.35145 -3.01172 1.23748 -0.86218 0.80286 -1.34694 2.83682 3.01753 0.86773 -1.23170 3.14141 0.04188 0.02865 -3.07088 -3.13295 -0.03085 -0.02015 3.08195 -0.43455 2.69800 2.78630 -0.36433 -3.09072 0.02215 -0.02860 3.08427 3.10458 -0.03535 0.03754 -3.10239 -0.20172 2.94911 2.98666 -0.14570 -0.92690 2.24843 2.16891 -0.93894 -0.56932 2.56974 2.61623 -0.52789 -0.00320 -3.11626 3.09582 -0.01725 -0.01393 3.12601 -3.11539 0.02454 -3.12543 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0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00009 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00009 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00031 0.00024 0.00027 0.00020 0.00032 0.00025 0.00006 0.00020 0.00011 0.00026 0.00006 0.00020 -0.00044 -0.00051 -0.00048 -0.00034 -0.00042 -0.00039 0.00009 0.00014 0.00016 -0.00003 0.00001 0.00003 0.00028 0.00013 0.00013 -0.00003 -0.00025 -0.00016 -0.00010 0.00000 -0.00047 -0.00034 -0.00065 -0.00052 -0.00006 -0.00008 0.00013 0.00010 0.00006 0.00006 -0.00011 -0.00011 -0.00009 -0.00021 0.00011 -0.00002 0.00046 0.00045 0.00027 0.00025 -0.00027 -0.00041 -0.00009 -0.00023 -0.00014 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0.00011 -0.00017 0.00006 -0.00011 0.00015 -0.00004 0.00004 -0.00008 0.00005 0.00005 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00010 0.00005 0.00005 -0.00005 -0.00016 -0.00009 0.00014 0.00009 0.00008 -0.00009 -0.00009 -0.00017 0.00007 0.00016 0.00013 0.00002 -0.00004 0.00002 -0.00001 -0.00009 0.00010 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00151 0.00085 0.00154 0.00088 0.00162 0.00096 0.00028 0.00052 0.00037 0.00060 0.00024 0.00047 -0.00111 -0.00116 -0.00110 -0.00056 -0.00061 -0.00055 -0.00006 -0.00001 0.00000 -0.00071 -0.00066 -0.00066 0.00026 0.00020 0.00002 -0.00005 -0.00023 -0.00023 0.00001 0.00002 -0.00103 -0.00107 -0.00107 -0.00110 -0.00004 -0.00001 0.00000 0.00003 0.00006 0.00003 0.00003 0.00000 -0.00017 -0.00014 -0.00017 -0.00014 0.00126 0.00130 0.00126 0.00129 -0.00055 -0.00075 -0.00055 -0.00075 -0.00002 -0.00005 0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00006 0.00002 0.00013 0.00021 0.00010 0.00012 -0.00009 -0.00007 -0.00001 -0.00006 0.00006 0.00001 -0.00007 -0.00006 -0.00015 -0.00014 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00006 -0.00001 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00004 0.00001 0.00003 0.00007 0.00003 0.00010 0.00006 3.07366 3.07350 3.59494 3.57760 2.79770 2.79776 2.65947 2.65594 2.78694 2.70083 2.69953 2.60983 2.83233 2.82404 2.07759 2.66086 2.06915 2.66247 2.06891 2.06493 2.07197 2.68651 2.68644 2.69357 2.69139 2.08379 2.08874 2.10490 2.08385 2.10493 2.08863 2.66697 2.07014 2.66476 2.07080 2.66886 2.07079 2.66578 2.06970 2.67427 2.07074 2.67395 2.07071 2.67343 2.07044 2.67293 2.07054 2.07047 2.07036 2.15694 1.82972 1.86875 1.83037 1.87290 1.89291 1.93265 1.93079 2.01761 2.06960 2.06689 2.14635 2.16286 2.05639 2.06132 2.15180 2.08522 2.04527 2.27235 1.98245 2.02835 2.06617 2.09782 2.11840 2.05566 2.10028 2.12654 2.11260 2.09101 2.07922 2.12348 2.07838 2.08133 2.10454 2.10858 2.06959 2.11478 2.10751 2.06089 1.89899 1.87215 1.99151 1.88417 1.91876 1.89497 1.89932 1.99066 1.87271 1.91919 1.88374 1.89495 2.10706 2.07854 2.09755 2.11101 2.08501 2.08657 2.10684 2.08241 2.09390 2.11077 2.08274 2.08955 2.09818 2.09022 2.09476 2.09930 2.08960 2.09416 2.09771 2.09002 2.09545 2.09980 2.08896 2.09443 2.08669 2.09834 2.09812 2.08434 2.09884 2.09995 -3.13634 -0.87607 0.85204 3.11230 -1.14468 1.11558 -2.75005 0.36428 -0.40134 2.71299 1.56730 -1.60156 -0.79920 -2.83324 1.35035 -3.01227 1.23687 -0.86272 0.80281 -1.34695 2.83682 3.01682 0.86707 -1.23236 -3.14151 0.04208 0.02867 -3.07093 -3.13318 -0.03108 -0.02013 3.08197 -0.43558 2.69693 2.78523 -0.36544 -3.09077 0.02213 -0.02861 3.08429 3.10464 -0.03532 0.03757 -3.10239 -0.20189 2.94897 2.98648 -0.14584 -0.92564 2.24973 2.17017 -0.93765 -0.56987 2.56899 2.61568 -0.52864 -0.00323 -3.11631 3.09585 -0.01724 -0.01396 3.12600 -3.11544 0.02452 -3.12538 0.00692 -0.01681 3.11549 3.13542 -0.01544 0.02694 -3.12392 3.11668 -0.06220 -0.02225 3.08205 -3.11500 0.00928 0.02395 -3.13496 -0.00216 3.13348 -3.13436 0.00128 0.00688 3.13185 -3.09740 0.02757 -0.01813 3.12733 3.13279 -0.00493 -0.01029 3.12874 -3.13450 0.00453 0.01136 -3.13854 -3.12426 0.00902 0.00739 3.13717 -3.11754 0.01224 -0.00129 -3.13457 3.13642 0.00314 -0.00571 -3.13548 3.13846 0.00869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.007212 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.387214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 4 5 15 16 9 10 8 11 12 8 13 14 27 11 28 12 29 30 31 17 19 18 20 32 33 34 35 36 37 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 1.6266 1.6265 1.9021 1.8933 1.4804 1.4804 1.4073 1.4054 1.4748 1.4292 1.4285 1.381 1.4988 1.4944 1.0994 1.4081 1.0949 1.4089 1.0948 1.0927 1.0964 1.4216 1.4216 1.4254 1.4242 1.1027 1.1053 1.1139 1.1027 1.1139 1.1053 1.4113 1.0955 1.4101 1.0958 1.4123 1.0958 1.4107 1.0952 1.4151 1.0958 1.415 1.0958 1.4147 1.0956 1.4144 1.0957 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 15 1 1 9 8 8 11 8 8 13 6 6 7 5 5 11 5 5 12 6 6 9 6 6 10 7 7 17 7 7 18 4 4 4 32 32 33 4 4 4 35 35 36 13 13 21 14 14 22 13 13 23 14 14 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 1 1 1 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 15 16 16 9 10 10 11 12 12 13 14 14 7 27 27 11 28 28 12 29 29 9 30 30 10 31 31 17 19 19 18 20 20 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 123.5813 104.8353 107.0663 104.8788 107.3109 108.455 110.747 110.6293 115.6181 118.58 118.418 122.982 123.9285 117.8153 118.1064 123.2828 119.4843 117.1816 130.2025 113.5773 116.2184 118.3807 120.2013 121.3729 117.7783 120.3378 121.8438 121.0419 119.8077 119.1302 121.666 119.0815 119.2524 120.5802 120.8113 118.581 121.1734 120.7485 118.0779 108.8069 107.2754 114.1106 107.9468 109.9321 108.5691 108.8282 114.0616 107.3076 109.9576 107.9213 108.5648 120.7245 119.0938 120.1796 120.9528 119.4672 119.5456 120.712 119.3136 119.9722 120.9397 119.3324 119.7205 120.2171 119.7599 120.0222 120.2822 119.7246 119.9863 120.1898 119.7495 120.0603 120.3102 119.6877 120.002 119.5588 120.2265 120.213 119.4223 120.2553 120.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 16 16 16 1 1 1 15 15 15 1 1 10 10 1 1 9 9 11 11 12 12 8 8 12 12 8 8 11 11 13 13 14 14 8 8 14 14 8 8 13 13 5 5 28 28 5 5 29 29 7 7 19 19 7 7 17 17 7 7 20 20 7 7 18 18 13 13 38 38 14 14 39 39 13 13 40 40 14 14 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 15 16 15 16 15 16 9 10 9 10 9 10 32 33 34 32 33 34 35 36 37 35 36 37 11 28 11 28 12 29 12 29 7 27 7 27 9 30 9 30 10 31 10 31 6 27 6 27 17 19 17 19 18 20 18 20 6 30 6 30 6 31 6 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 -179.7856 -50.2442 48.7302 178.2715 -65.6781 63.8633 -157.5823 20.8421 -23.0162 155.4082 89.786 -91.7896 -45.727 -162.2658 77.4325 -172.5587 70.9025 -49.3991 46.0006 -77.1739 162.5378 172.8916 49.717 -70.5712 -180.0105 2.3994 1.6415 -175.9486 -179.5048 -1.7677 -1.1542 176.5829 -24.898 154.584 159.6432 -20.8748 -177.0854 1.269 -1.6389 176.7155 177.8796 -2.0253 2.1508 -177.7541 -11.5577 168.9715 171.1228 -8.348 -53.1075 128.8254 124.2696 -53.7975 -32.6196 147.2353 149.8992 -30.2458 -0.1835 -178.5488 177.3771 -0.9882 -0.7979 179.1069 -178.4988 1.406 -179.0741 0.3973 -0.9645 178.5068 179.6491 -0.8815 1.5441 -178.9865 178.5763 -3.5647 -1.2824 176.5766 -178.4821 0.5247 1.3773 -179.616 -0.1231 179.5384 -179.5888 0.0728 0.3979 179.4451 -177.4594 1.5878 -1.0383 179.1831 179.4957 -0.2828 -0.589 179.266 -179.5919 0.263 0.6515 -179.8234 -179.0091 0.516 0.4252 179.7463 -178.6195 0.7017 -0.075 -179.6002 179.7029 0.1777 -0.3308 -179.6515 179.8147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.3058999999998 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,9,10,8,6,13,14,5,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47SO1O1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s5;s5;s6s9;s6s10;s7;s7;s4;s4;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449733 0.000000 1.449295 2.525331 0.000000 1.727985 2.550993 2.551017 0.000000 1.737697 2.587585 2.588836 2.751279 0.000000 4.539533 5.179229 5.181288 5.259966 2.801837 0.000000 6.897025 7.640269 7.426884 7.344478 5.186078 2.505089 0.000000 6.009922 6.602003 6.612544 6.676956 4.272256 1.470672 1.344393 0.000000 2.721127 3.844781 2.946454 3.542857 1.397603 2.425674 4.491034 3.779173 0.000000 2.720878 2.935607 3.839170 3.562839 1.397914 2.426191 4.833042 3.765326 2.420322 0.000000 4.020822 4.983136 4.325828 4.747515 2.421917 1.405706 3.143576 2.504222 1.395591 2.798494 0.000000 4.020419 4.316354 4.978985 4.764090 2.422000 1.407252 3.619082 2.483738 2.798696 1.395165 2.431521 0.000000 6.784629 7.729649 7.230245 6.945030 5.201514 3.027648 1.482803 2.495143 4.353483 5.129907 3.162283 4.173757 0.000000 8.340288 9.018873 8.863651 8.814930 6.615054 3.856383 1.483911 2.460619 5.931123 6.159758 4.558066 4.854382 2.506665 0.000000 2.715403 3.889751 2.977688 1.480249 3.295735 5.402745 7.156301 6.728121 3.519465 4.312562 4.633379 5.266042 6.485350 8.628680 0.000000 2.715233 2.972540 3.889248 1.480206 3.300737 5.410641 7.385414 6.728437 4.295060 3.553719 5.251701 4.664544 7.041120 8.797024 2.485604 0.000000 6.363903 7.294563 6.970528 6.211554 4.921034 3.265186 2.503372 3.165881 4.306197 4.823157 3.426254 4.063701 1.403476 3.579515 5.724891 6.121896 0.000000 8.963920 9.593150 9.374338 9.651866 7.239384 4.480760 2.504176 3.066181 6.506221 6.804944 5.121452 5.497599 3.639986 1.403796 9.522422 9.745160 4.854522 0.000000 7.505816 8.593104 7.712236 7.661633 6.019029 4.063692 2.497931 3.560344 4.936229 6.191848 3.806529 5.343254 1.403803 3.099474 6.991113 7.948882 2.429945 3.940267 0.000000 9.256571 9.924533 9.874840 9.530489 7.560176 4.885166 2.501060 3.574647 6.950678 7.032885 5.630505 5.734239 3.036145 1.404196 9.290590 9.354798 3.780092 2.429257 3.592674 0.000000 6.726017 7.792492 7.215620 6.276798 5.523218 4.409323 3.783872 4.494430 4.847958 5.672729 4.232637 5.164884 2.424222 4.753546 5.506131 6.244204 1.397343 6.005460 2.799573 4.795110 0.000000 10.346700 10.938159 10.767171 11.023051 8.618643 5.844865 3.785452 4.403459 7.903682 8.125341 6.518482 6.786715 4.803763 2.425289 10.887556 11.064844 5.974377 1.397466 4.968857 2.799082 7.058263 0.000000 7.806702 9.011069 7.926339 7.705600 6.512812 5.024295 3.779982 4.777940 5.408268 6.866944 4.540326 6.215849 2.424142 4.406068 6.804316 8.034403 2.799500 5.297257 1.396963 4.652570 2.422026 6.235031 0.000000 10.599118 11.227049 11.203507 10.916105 8.887589 6.157931 3.782867 4.768802 8.271665 8.314425 6.923872 6.976846 4.366241 2.425129 10.685576 10.722046 5.142605 2.799111 4.701200 1.396773 6.066226 2.421734 5.702030 0.000000 7.445319 8.642035 7.691192 7.054086 6.291890 5.170385 4.282758 5.158674 5.370588 6.641617 4.727501 6.142608 2.799988 5.091128 6.086650 7.245153 2.423614 6.192087 2.423660 5.167000 1.398558 7.172751 1.398942 6.314077 0.000000 11.093727 11.690475 11.609337 11.599192 9.358927 6.564779 4.285328 5.105840 8.691056 8.800243 7.305110 7.436054 5.099883 2.801425 11.416300 11.509073 6.096210 2.423611 5.292213 2.423556 7.087061 1.398398 6.414193 1.399018 7.228868 0.000000 6.518086 6.919441 7.155631 7.346141 4.810681 2.163059 2.120378 1.096284 4.485475 4.110418 3.308207 2.774966 3.486855 2.678184 7.557970 7.348213 4.185826 2.897210 4.485030 3.812719 5.545532 4.111805 5.772632 4.796661 6.218223 4.920912 0.000000 2.871479 4.185372 2.571837 3.597491 2.165641 3.417368 5.219816 4.660703 1.095832 3.414168 2.159201 3.894282 4.891030 6.635123 3.283327 4.642701 4.874895 7.162598 5.205601 7.662463 5.171501 8.550815 5.477368 8.972320 5.463322 9.367098 5.403910 0.000000 2.869598 2.551106 4.173380 3.630420 2.165230 3.418724 5.739866 4.641646 3.413758 1.095960 3.894271 2.159545 6.088177 6.997971 4.674234 3.339700 5.673158 7.643196 7.213755 7.795939 6.497886 8.915209 7.871175 9.043480 7.555705 9.548462 4.843738 4.319324 0.000000 4.881539 5.949076 4.950727 5.534861 3.410620 2.164881 2.977540 2.724010 2.160482 3.888484 1.089995 3.419165 2.808561 4.279755 5.182008 6.137307 3.391449 4.756696 3.073281 5.386661 4.076769 6.126758 3.812027 6.626585 4.258593 6.942706 3.584307 2.486842 4.984230 0.000000 4.878060 4.933343 5.938740 5.559083 3.408345 2.167386 3.821927 2.692897 3.887324 2.157197 3.419046 1.088670 4.594437 4.827871 6.162732 5.227092 4.475422 5.454259 5.870741 5.582684 5.677935 6.626637 6.826370 6.729320 6.746888 7.189146 2.662899 4.982824 2.483925 4.319786 0.000000 2.839921 4.131274 2.528051 2.120613 3.577803 5.757096 7.525382 7.091419 3.567366 4.807612 4.776162 5.767414 6.852322 8.995978 1.108243 3.425895 6.268064 9.781971 7.187961 9.759994 6.028492 11.160585 6.971560 11.141273 6.400531 11.782212 7.914062 3.009090 5.251232 5.192353 6.746694 0.000000 3.657101 4.658379 3.922124 2.122869 4.335113 6.342452 7.949836 7.614714 4.588150 5.234068 5.627153 6.170144 7.166010 9.398686 1.104585 2.728645 6.265781 10.372470 7.643639 9.947682 5.854433 11.714211 7.301410 11.340622 6.423582 12.156505 8.475401 4.340700 5.490173 6.132122 6.999307 1.771931 0.000000 3.119129 4.363633 3.479888 2.179080 3.082322 4.672710 6.199957 5.897804 3.033469 4.009962 3.910627 4.714720 5.440323 7.655609 1.101575 2.841945 4.653158 8.602427 5.944211 8.269197 4.410644 9.948292 5.747729 9.662240 5.012015 10.425315 6.801433 2.917945 4.557857 4.387690 5.619863 1.800301 1.784200 0.000000 2.838420 2.520904 4.127098 2.120690 3.583254 5.766798 7.890142 7.088960 4.797366 3.596937 5.760157 4.803438 7.726821 9.266297 3.426138 1.108302 6.874463 10.145274 8.715898 9.860996 7.146329 11.450322 8.922842 11.197896 8.198310 11.931808 7.567491 5.231084 3.060221 6.732154 5.230462 4.228076 3.706242 3.861458 0.000000 3.120272 3.473389 4.366838 2.178741 3.089905 4.684275 6.492288 5.899497 3.992663 3.076396 4.700096 3.950976 6.160181 7.866324 2.840287 1.101347 5.183803 8.876232 7.157095 8.349713 5.392040 10.164289 7.300604 9.707572 6.500697 10.538831 6.542815 4.526141 2.985295 5.591890 4.445878 3.860678 3.175487 2.759381 1.800249 0.000000 3.656524 3.917649 4.656841 2.122671 4.339617 6.350848 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8.681839 10.142058 8.534219 8.621604 7.483240 6.358944 5.444202 6.314799 6.272507 8.101702 5.614282 7.590659 3.945479 6.261839 7.497922 9.055478 3.443668 7.574117 3.443917 6.055723 2.182693 8.524076 2.182170 7.209806 1.095641 8.372579 7.356513 6.100871 9.128648 4.790468 8.314586 7.402607 7.948735 6.564443 9.909281 8.339873 9.528939 4.349816 7.977674 4.348385 5.199958 2.514984 9.529216 2.514880 7.355770 0.000000 12.392258 12.907967 12.936459 13.243970 10.505243 7.705800 5.446554 6.237883 9.925195 9.900335 8.538523 8.505783 6.279555 3.952355 13.108512 13.052631 7.333094 3.443136 6.360394 3.443890 8.305975 2.182817 7.468305 2.182997 8.374541 1.095580 5.894471 10.641564 10.599480 8.223491 8.150634 13.298412 13.976397 12.182191 13.211618 12.117532 13.916643 7.559658 4.342949 5.796754 4.345122 9.175961 2.514692 7.796520 2.515388 9.288424 0.000000 0.3621922 0.0855236 0.0749116 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= 295 295 295 295 295 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 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= 20503 NPrTT= 103893 LenC2= 16600 LenP2D= 50562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.21D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 295 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1451.79150717658 -1451.81648129653 -0.024974119947 -1452.25073628059 -0.434254984060 -1452.31888444790 -0.068148167314 -1452.44948767932 -0.130603231420 -1452.45630445675 -0.006816777425 -1452.45751575647 -0.001211299722 -1452.45785638739 -0.000340630920 -1452.45787161596 -0.000015228572 -1452.45782799236 0.000043623603 -1452.45784322171 -0.000015229351 -1452.45783380024 0.000009421472 -1452.45784609398 -0.000012293742 -1452.45784645913 -0.000000365154 -1452.45784647041 -0.000000011276 -1452.45784647042 -0.000000000014 -1452.45784647044 -0.000000000015 -1452.45784647052 -0.000000000082 -1452.45784647 18 1.448237452110e+03 -8.121299050672e+03 2.858984737455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. 2.46740630e+00 1.50623076e+00 -8.74790003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 7 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 0.065108673 0.072196317 -0.046973746 -0.073395113 -0.128981762 -0.101057685 -0.043950015 0.020581684 0.173315538 -0.005540100 0.048166191 -0.025824601 0.052569020 -0.005685518 -0.002866394 0.009484428 -0.000851817 -0.000641673 0.016523044 0.009362481 0.003160483 -0.012620975 -0.018030256 -0.002345496 -0.003979494 0.010449418 0.014287665 -0.008496520 -0.006395475 -0.015487815 -0.000853060 0.003386548 0.003382894 -0.000845726 -0.003101664 0.000504470 -0.001989883 -0.008347528 -0.004410797 -0.010430434 -0.001420720 0.003007085 -0.010421207 0.000658584 0.009790868 -0.012221519 -0.006881218 -0.003807593 -0.003671766 -0.000508322 -0.004793649 -0.001022702 -0.006124898 0.003103979 0.005618628 -0.001021382 0.003948642 -0.000175857 0.007058039 -0.002908688 -0.006040890 0.004666907 -0.007321139 0.004421540 -0.008097494 0.005765163 0.003745716 0.004354608 0.009331120 0.004619612 0.006068604 -0.007242335 -0.003066440 0.010567246 0.001511652 0.010908709 -0.002262364 -0.000756354 0.004463694 0.000095323 -0.003809928 -0.001372524 -0.001161989 0.000048642 -0.001464204 -0.000121936 0.001079019 0.001027567 0.000215242 0.002029225 0.001896746 -0.002244332 -0.003194914 0.001796231 -0.001123995 -0.002993362 -0.001143392 -0.002504968 -0.002245632 0.007439403 -0.000244300 -0.001784375 0.002373838 0.001749675 0.002175960 0.007730496 0.000675626 -0.000113128 -0.000436691 0.000594905 0.003475041 -0.000870024 -0.002567049 -0.003361361 -0.003290811 -0.001625369 0.002934148 0.002557495 -0.002329383 0.002338819 -0.002061767 0.002800526 -0.001832961 -0.002660655 0.002606668 -0.003267213 0.002246706 -0.003084361 0.002689197 0.001295238 0.002165377 0.003738788 0.002522975 0.002230384 -0.003094023 -0.001166530 0.004804868 0.000748736 0.004838537 -0.000737121 -0.000232273 0.173315538 0.024661189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.53474359250 -1452.53476845288 -0.000024860378 -1452.53476630566 0.000002147221 -1452.53476875735 -0.000002451694 -1452.53476879674 -0.000000039389 -1452.53476881092 -0.000000014179 -1452.53476881306 -0.000000002137 -1452.53476881315 -0.000000000100 -1452.53476881318 -0.000000000021 -1452.53476881319 -0.000000000018 -1452.53476881 10 1.446054855441e+03 -7.956274042092e+03 2.778157915569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.290431 -18.759980 -18.759812 -14.037045 -9.957244 -9.943066 -9.936746 -9.935812 -9.934755 -9.931992 -9.930202 -9.929980 -9.929948 -9.929805 -9.927560 -9.921619 -9.921427 -9.920736 -9.920656 -9.919777 -9.919767 -9.918135 -9.917728 -9.917171 -9.916979 -9.915634 -7.881778 -5.901826 -5.899418 -5.899199 -0.968677 -0.876738 -0.842256 -0.811179 -0.800426 -0.785735 -0.751372 -0.720360 -0.702896 -0.689181 -0.688767 -0.683373 -0.667342 -0.659521 -0.636468 -0.593703 -0.575596 -0.568268 -0.560087 -0.552830 -0.549617 -0.536047 -0.510977 -0.487554 -0.479764 -0.466736 -0.454085 -0.441901 -0.436424 -0.425067 -0.422370 -0.417643 -0.414303 -0.411007 -0.406564 -0.404245 -0.398843 -0.388961 -0.386450 -0.383850 -0.382456 -0.369688 -0.366295 -0.365339 -0.351821 -0.347903 -0.343040 -0.339466 -0.334985 -0.327477 -0.322291 -0.316644 -0.309721 -0.303755 -0.289483 -0.259220 -0.253718 -0.252712 -0.243304 -0.238353 -0.236524 -0.235514 -0.234701 -0.234061 -0.206907 -0.199764 -0.104911 -0.082673 -0.064577 -0.057866 -0.054153 -0.053566 -0.043167 -0.018012 0.005183 0.011690 0.020746 0.074170 0.078860 0.080684 0.083039 0.085170 0.092525 0.095348 0.097145 0.101711 0.115365 0.118947 0.123424 0.127664 0.128683 0.131424 0.135839 0.138682 0.139448 0.144808 0.147002 0.153738 0.156847 0.163685 0.169510 0.175270 0.180932 0.183497 0.192055 0.194462 0.203713 0.205998 0.208567 0.212544 0.218698 0.224268 0.228474 0.240917 0.245925 0.251172 0.255931 0.259095 0.261568 0.271191 0.273323 0.282418 0.291542 0.293974 0.297238 0.304721 0.307046 0.309034 0.315495 0.320427 0.321703 0.323593 0.329057 0.336148 0.338518 0.346130 0.351182 0.355900 0.356441 0.360004 0.363740 0.366629 0.367808 0.372480 0.375946 0.384166 0.385343 0.389938 0.397042 0.403373 0.406074 0.407988 0.416227 0.420743 0.427064 0.429377 0.438647 0.441011 0.445804 0.459879 0.462373 0.473563 0.483122 0.486866 0.496753 0.500784 0.504209 0.516220 0.522173 0.545598 0.550627 0.554458 0.557550 0.565228 0.577697 0.579864 0.590754 0.603878 0.609479 0.610689 0.613370 0.615806 0.623232 0.630777 0.637314 0.639098 0.654556 0.661121 0.666649 0.679757 0.683105 0.695124 0.709917 0.718279 0.724661 0.741422 0.764290 0.777977 0.803789 0.815181 0.822731 0.833038 0.843612 0.875211 0.878345 0.890458 0.900265 0.909555 0.916192 0.921463 0.929750 0.947945 0.948743 0.954061 0.960921 0.969388 0.983661 0.988036 1.004025 1.023539 1.031505 1.048471 1.056514 1.067897 1.077167 1.086589 1.094030 1.106554 1.117847 1.125181 1.131095 1.151854 1.168646 1.185517 1.190866 1.195769 1.211086 1.249075 1.269660 1.284225 1.337502 1.356689 1.365704 1.377713 1.408953 1.456218 1.479406 1.493778 1.495974 1.555487 5.078911 5.110806 5.150787 7.401666 22.255250 22.384052 22.409595 22.501957 22.504786 22.540349 22.543595 22.549807 22.553722 22.570816 22.583773 22.599001 22.623516 22.655222 22.664743 22.674508 22.684602 22.721720 22.754787 22.764854 22.767105 22.776752 31.454204 41.446886 41.450007 191.645153 121.098138 29.118857 29.118830 22.048857 15.953218 15.954960 15.954040 15.954054 15.954133 15.953696 15.957286 15.954147 15.957377 15.954327 15.953902 15.953410 15.955972 15.955139 15.956253 15.954134 15.954825 15.955797 15.955502 15.954676 15.955673 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0.90990 0.88816 0.20003 0.05400 0.23713 1.17439 0.81398 0.75170 0.56214 0.92610 0.90389 0.77917 0.11550 0.14103 0.23620 1.17440 0.81397 0.75165 0.56360 0.82177 0.91231 0.87370 0.22235 0.09967 0.16363 1.17439 0.81396 0.75303 0.56615 0.91159 0.93180 0.76517 0.03713 0.20401 0.22359 1.17442 0.81414 0.75484 0.52538 0.81660 0.91165 0.87657 0.21096 0.05541 0.08274 1.17441 0.81412 0.75457 0.53146 0.91017 0.92590 0.76868 -0.01059 0.14352 0.22234 1.17442 0.81414 0.75502 0.52753 0.81399 0.90423 0.88576 0.17101 0.01954 0.15943 1.17441 0.81412 0.75512 0.52733 0.92189 0.91403 0.76951 0.07741 0.04190 0.23672 1.17443 0.81415 0.75530 0.54485 0.80720 0.92706 0.86509 0.15800 0.14658 0.05124 1.17443 0.81415 0.75618 0.53809 0.93271 0.90280 0.76320 0.13936 0.00758 0.21462 0.51507 0.25230 0.50768 0.20893 0.50748 0.20761 0.51402 0.21277 0.51461 0.24127 0.50558 0.21698 0.50673 0.24546 0.50892 0.28243 0.50580 0.21766 0.50881 0.28253 0.50674 0.24528 0.51542 0.22521 0.51611 0.23640 0.51476 0.22726 0.51493 0.22854 0.51570 0.25503 0.51576 0.25496 0.51545 0.25305 0.51576 0.25513 0.51536 0.25239 0.51552 0.25174 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 S O O N 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 0.976657 -0.537898 -0.537620 -0.232883 -0.125583 0.442289 0.285603 -0.475951 -0.249856 -0.258815 -0.357290 -0.403953 0.223525 0.280772 -0.618996 -0.619118 -0.397976 -0.404087 -0.397035 -0.380833 -0.222705 -0.234594 -0.225060 -0.232454 -0.243884 -0.243111 0.232628 0.283395 0.284917 0.273204 0.244124 0.277442 0.247811 0.208646 0.276541 0.208663 0.247981 0.259366 0.247490 0.257989 0.256526 0.229271 0.229280 0.231499 0.229103 0.232244 0.232736 0.00000 2.63392629e+00 1.50119323e+00 -1.35541063e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6948 3.8157 -3.4451 8.4409 -187.4186 -150.0443 -161.5640 -23.7922 23.3179 5.3896 -21.0763 16.2980 4.7783 -23.7922 23.3179 5.3896 505.3625 20.0544 -80.7707 92.3934 100.6544 -145.4660 50.5122 8.0118 -18.5998 -7.0472 -15740.6434 -2900.6520 -1048.1399 -1185.0444 550.1281 -480.2898 -144.1441 177.6028 -181.1069 -3020.6836 -2750.7231 -649.4850 -50.6864 84.2133 -54.3793 0 -1452.5347688 4.213E-9 1.845E-5 -15.6697252,12.1171648,3.5525604,-17.688914,17.3362696,4.0070033 C01 [X(C22H21N1O2S1)] 2.6339263 1.5011932 -1.3554106 @ 0.000054119 -0.000020720 0.000047017 0.000008143 0.000015651 0.000001000 0.000007402 -0.000011580 -0.000051993 -0.000035550 -0.000024641 0.000021031 -0.000096515 -0.000006915 0.000034716 0.000031835 0.000010972 0.000007530 -0.000037705 0.000028503 0.000000272 -0.000015182 -0.000028243 -0.000011121 0.000035015 0.000005311 -0.000000226 0.000037569 -0.000002551 -0.000024241 -0.000011928 -0.000011485 -0.000008165 -0.000022881 0.000002467 -0.000000553 0.000016103 -0.000008717 0.000004502 0.000026294 -0.000019234 0.000016940 0.000012359 0.000068431 0.000026054 -0.000006881 -0.000014269 -0.000075541 -0.000012997 0.000025682 0.000003109 -0.000004683 0.000002675 -0.000001645 -0.000000106 -0.000002517 -0.000001611 0.000005950 0.000011711 -0.000015316 -0.000004947 -0.000015048 -0.000009118 0.000011340 0.000002527 -0.000006822 -0.000003404 0.000008440 0.000000150 0.000000230 0.000009681 -0.000001543 0.000005451 0.000002104 0.000012903 -0.000007338 -0.000002377 0.000002398 0.000012710 0.000004602 0.000002544 -0.000005221 -0.000005044 0.000003311 -0.000000526 -0.000003902 0.000000828 0.000000514 0.000002100 0.000002771 0.000000265 -0.000002790 -0.000003949 0.000001466 -0.000017843 -0.000007108 0.000000705 -0.000017676 -0.000011204 0.000000633 -0.000008731 0.000002948 0.000006844 0.000003375 0.000015650 -0.000000016 -0.000001799 0.000008422 0.000001316 0.000008024 0.000018412 -0.000001824 -0.000001451 0.000000997 -0.000008752 0.000003745 -0.000006108 -0.000000323 0.000000406 0.000000595 -0.000001868 0.000000385 0.000002919 -0.000000862 0.000002669 0.000001737 0.000002974 0.000002850 -0.000001082 -0.000001867 -0.000001233 0.000003220 0.000001125 0.000001809 -0.000004025 -0.000002263 0.000001383 0.000001839 0.000003277 0.000003264 -0.000002446 342.3058999999998 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,9,10,8,6,13,14,5,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47SO1O1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s5;s5;s6s9;s6s10;s7;s7;s4;s4;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000266975 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.3058999999998 0 1 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,9,10,8,6,13,14,5,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47SO1O1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s5;s5;s6s9;s6s10;s7;s7;s4;s4;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11662.inp" -scrdir="/scratch/" chk=000266975-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 000266975 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000057 0.082851 0.025220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.839506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2279.5264807136 310 720 310 96 96 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 0 342.3058999999998 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,9,10,8,6,13,14,5,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47SO1O1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s5;s5;s6s9;s6s10;s7;s7;s4;s4;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626569 0.000000 1.626510 2.866698 0.000000 1.902134 2.801463 2.802229 0.000000 1.893311 2.835126 2.839508 3.079417 0.000000 4.707353 5.413404 5.417099 5.609095 2.814044 0.000000 7.194536 8.000758 7.700344 7.926512 5.321264 2.590692 0.000000 6.179460 6.814089 6.851874 7.034749 4.286518 1.474784 1.381047 0.000000 2.848577 4.094298 3.116361 3.847944 1.407300 2.469994 4.599588 3.843561 0.000000 2.844742 3.097079 4.087641 3.864649 1.405437 2.477688 5.037243 3.797927 2.471672 0.000000 4.160855 5.224133 4.504076 5.069673 2.418055 1.429223 3.203186 2.563325 1.408078 2.842528 0.000000 4.154261 4.487312 5.213397 5.082765 2.409567 1.428528 3.795512 2.486326 2.829044 1.408922 2.450937 0.000000 7.224689 8.284313 7.545042 7.742559 5.469142 3.167097 1.498810 2.534869 4.488329 5.518502 3.181976 4.508598 0.000000 8.590761 9.289757 9.109888 9.373824 6.703338 3.907967 1.494384 2.484358 6.037411 6.281002 4.639008 4.944688 2.554594 0.000000 2.793660 4.101800 3.099371 1.480353 3.499979 5.667061 7.688677 7.023175 3.734278 4.513376 4.878199 5.494259 7.230559 9.174563 0.000000 2.791747 3.109996 4.100944 1.480387 3.477292 5.635357 7.921404 6.960859 4.463863 3.737706 5.444608 4.874166 7.875754 9.299759 2.505608 0.000000 6.854877 7.994154 7.269751 7.032120 5.230132 3.379783 2.536804 3.164532 4.335551 5.352521 3.278242 4.530291 1.421605 3.678937 6.397054 7.080562 0.000000 9.015101 9.526075 9.553893 10.006107 7.144659 4.399735 2.543637 2.990351 6.614115 6.582738 5.272416 5.226524 3.819254 1.425386 9.974122 9.921337 4.991797 0.000000 8.033190 9.196412 8.093202 8.620965 6.371250 4.270700 2.539712 3.674302 5.202179 6.610344 3.977979 5.682352 1.421601 3.131535 7.978084 8.933964 2.444496 4.274144 0.000000 9.706749 10.487706 10.209157 10.316509 7.835285 5.083634 2.537301 3.720403 7.100919 7.459324 5.705308 6.139679 2.984658 1.424222 9.984431 10.201282 3.917753 2.443588 3.299593 0.000000 7.333222 8.639952 7.552398 7.286265 5.930918 4.558546 3.835032 4.522889 4.914628 6.302516 4.109080 5.687272 2.462293 4.867826 6.389260 7.467839 1.411316 6.220264 2.823050 4.872852 0.000000 10.402253 10.856736 10.948280 11.393823 8.536084 5.794064 3.839221 4.370348 8.023322 7.917991 6.679665 6.547778 4.981448 2.467332 11.368007 11.261237 6.144531 1.410117 5.263320 2.821528 7.303206 0.000000 8.436666 9.755273 8.338022 8.821981 6.950702 5.249088 3.837830 4.891811 5.685467 7.395070 4.679393 6.637624 2.462986 4.472289 7.964082 9.238020 2.823390 5.663251 1.412293 4.398495 2.445270 6.583342 0.000000 11.007205 11.709502 11.524945 11.667417 9.122053 6.329034 3.835207 4.898756 8.429496 8.660244 7.026761 7.297114 4.375156 2.466634 11.377293 11.508430 5.309464 2.820943 4.509169 1.410666 6.196629 2.443198 5.534423 0.000000 8.113772 9.500128 8.081693 8.199525 6.756129 5.373680 4.348565 5.240960 5.558970 7.263338 4.739692 6.644400 2.849840 5.196983 7.212393 8.564320 2.450459 6.508617 2.450605 5.082599 1.415143 7.499687 1.414723 6.303159 0.000000 11.328156 11.883675 11.867576 12.165807 9.438986 6.634971 4.350988 5.167759 8.841837 8.868555 7.452076 7.479294 5.213598 2.856776 12.016767 11.999362 6.284032 2.450090 5.369468 2.450426 7.300918 1.414994 6.536935 1.414438 7.419575 0.000000 6.647109 7.040490 7.448479 7.582191 4.792333 2.163512 2.111302 1.099415 4.603703 4.020219 3.454938 2.625788 3.492968 2.626397 7.746389 7.375748 4.142503 2.664641 4.583642 3.917620 5.534445 3.937971 5.871483 4.873408 6.273563 4.888250 0.000000 2.952519 4.412369 2.653763 3.854534 2.174783 3.468785 5.319977 4.745224 1.094945 3.453535 2.187897 3.922682 4.972012 6.756312 3.479600 4.777484 4.783254 7.383702 5.449338 7.749896 5.083534 8.782284 5.704910 9.092893 5.535387 9.559179 5.575768 0.000000 2.949027 2.627211 4.400997 3.881612 2.174455 3.477411 5.973747 4.678792 3.454907 1.094815 3.936506 2.193479 6.541453 7.133933 4.833642 3.511023 6.334465 7.334047 7.673618 8.317395 7.288025 8.612467 8.472603 9.463519 8.304465 9.601126 4.716159 4.342369 0.000000 5.010582 6.189100 5.083942 5.849255 3.407855 2.188449 2.970892 2.809206 2.162098 3.934750 1.092703 3.445335 2.594479 4.359037 5.434408 6.333290 2.892681 5.110989 3.081468 5.303233 3.557009 6.477968 3.704137 6.631363 3.915341 7.142773 3.825450 2.510166 5.028260 0.000000 5.011898 5.073406 6.183381 5.874983 3.405667 2.182994 4.011295 2.672433 3.925285 2.167251 3.444365 1.096435 4.973393 4.906927 6.396468 5.448466 5.058839 5.017062 6.214834 6.089138 6.320851 6.224393 7.276602 7.116248 7.327154 7.180533 2.371501 5.018539 2.522580 4.353047 0.000000 2.821303 4.287567 2.511266 2.111854 3.648544 5.874783 7.854443 7.244188 3.639297 4.877698 4.876354 5.851682 7.330494 9.347454 1.102712 3.430003 6.623686 10.118649 7.910776 10.188824 6.538203 11.523532 7.830332 11.585620 7.169270 12.203135 8.022163 3.082825 5.293115 5.303984 6.839499 0.000000 3.743916 4.875061 4.005387 2.094044 4.566566 6.654370 8.580398 7.967186 4.813931 5.486820 5.899631 6.458839 8.044408 10.058272 1.105323 2.823107 7.089738 10.919124 8.784320 10.787527 6.943249 12.300186 8.659224 12.183732 7.778244 12.888125 8.693117 4.530127 5.714116 6.409991 7.306290 1.785736 0.000000 3.196656 4.557811 3.644449 2.186170 3.258178 4.946401 6.781309 6.211070 3.277756 4.177895 4.193523 4.925812 6.259370 8.259818 1.113875 2.771647 5.344894 9.142165 7.052870 8.995901 5.334324 10.519427 7.037917 10.392791 6.236650 11.092711 6.987566 3.169573 4.668189 4.700406 5.826398 1.814979 1.801832 0.000000 2.821214 2.525484 4.294380 2.112174 3.617148 5.829170 8.239571 7.148309 4.831318 3.616815 5.802196 4.847441 8.378611 9.558880 3.430505 1.102736 7.708811 10.037070 9.478430 10.549191 8.241953 11.352016 9.911003 11.806925 9.344205 12.180202 7.417989 5.249135 3.083553 6.780513 5.289066 4.210816 3.810462 3.759091 0.000000 3.191250 3.660925 4.544967 2.185622 3.228620 4.905234 7.047981 6.135147 4.105198 3.294387 4.853093 4.198503 7.010942 8.399366 2.772944 1.113890 6.165067 9.079512 8.142525 9.239931 6.617448 10.397456 8.485305 10.537556 7.796029 11.070433 6.559251 4.584517 3.229759 5.737195 4.730903 3.757741 3.192060 2.572192 1.815295 0.000000 3.743471 4.012702 4.878907 2.094452 4.546940 6.622817 8.801491 7.905272 5.438921 4.818492 6.407550 5.897902 8.667058 10.177616 2.820836 1.105270 7.752031 10.864421 9.719152 10.999430 8.012047 12.191230 9.922206 12.311467 9.129003 12.867241 8.336913 5.658663 4.559628 7.239787 6.425876 3.810121 2.690708 3.185219 1.785423 1.801752 0.000000 6.484409 7.498523 7.130692 6.548860 4.860061 3.081305 2.737133 2.984873 4.235201 4.787632 3.282596 3.966473 2.176116 3.907187 6.052436 6.395300 1.095468 5.135889 3.435663 4.243873 2.178601 6.308036 3.918805 5.605768 3.443787 6.512034 3.837325 4.851480 5.676670 3.261617 4.393134 6.446872 6.717560 4.984757 6.985721 5.405279 7.046032 0.000000 8.383509 8.793404 8.916977 9.526080 6.559270 3.967497 2.758005 2.737727 6.124303 5.965118 4.874636 4.665729 4.136598 2.183862 9.612033 9.484417 5.294018 1.095811 4.651346 3.438722 6.568562 2.170985 6.063136 3.916043 6.899213 3.438935 2.252795 6.920019 6.672422 4.842647 4.456650 9.719603 10.605479 8.867305 9.512680 8.721156 10.478886 5.375314 0.000000 8.550720 9.635579 8.556121 9.325405 6.861029 4.646176 2.745980 3.887490 5.706291 7.043121 4.445313 6.050757 2.178792 2.948081 8.769368 9.671407 3.437549 3.823688 1.095813 3.185805 3.918837 4.691857 2.177542 4.189794 3.442821 4.854919 4.645869 5.964186 8.093048 3.551288 6.514812 8.641815 9.633121 7.897989 10.136051 8.910956 10.516601 4.340304 4.193218 0.000000 9.653030 10.550981 10.127362 10.086382 7.829902 5.213780 2.744652 4.015550 7.026925 7.566931 5.676397 6.326612 2.656497 2.180877 9.623124 9.980114 3.312586 3.438081 2.947812 1.095236 4.072451 3.916748 3.790482 2.172892 4.284970 3.440078 4.427544 7.603787 8.461389 5.206509 6.384354 9.846745 10.353693 8.588106 10.432091 8.994822 10.706362 3.724605 4.347360 3.142347 0.000000 7.352204 8.674781 7.632091 7.020933 6.121766 5.108249 4.709716 5.238721 5.236959 6.522857 4.653979 6.057897 3.451654 5.772253 6.033618 7.130366 2.174353 7.130863 3.918743 5.738732 1.095784 8.214721 3.439742 7.040795 2.180619 8.183092 6.215727 5.364367 7.432922 4.270811 6.691303 6.286456 6.435639 4.960045 7.989737 6.279132 7.540173 2.505935 7.466770 5.014492 4.883449 0.000000 10.856861 11.189010 11.406336 11.965344 9.031524 6.390811 4.714971 5.042355 8.602447 8.350395 7.316165 7.013559 5.935687 3.455962 12.039331 11.831257 7.121934 2.172882 6.198608 3.917154 8.310777 1.095768 7.538103 3.437841 8.499741 2.180088 4.458615 9.377080 8.968655 7.178542 6.613020 12.175444 13.004215 11.245406 11.833807 11.012658 12.794764 7.249432 2.493935 5.549030 5.012382 9.228142 0.000000 9.211341 10.562707 8.959933 9.651045 7.792544 6.170987 4.713196 5.795915 6.469593 8.310337 5.522701 7.580004 3.452062 5.173833 8.744906 10.163964 3.919008 6.252309 2.174992 5.016168 3.439967 7.052785 1.095628 5.985949 2.180522 6.944782 6.741414 6.370594 9.398867 4.480705 8.235552 8.508494 9.428607 7.872787 10.843410 9.460089 10.846542 5.014415 6.662507 2.503405 4.467694 4.348013 7.963230 0.000000 11.868630 12.623022 12.376224 12.422149 9.996668 7.235056 4.708709 5.840142 9.267831 9.567523 7.873742 8.220002 5.016172 3.454830 12.052757 12.241431 5.805020 3.916611 5.038549 2.172902 6.519921 3.438047 5.857506 1.095677 6.552441 2.179680 5.872646 9.891436 10.377314 7.426293 8.049237 12.279370 12.805038 11.031530 12.594608 11.240736 12.991753 6.133547 5.011661 4.791360 2.496312 7.300110 4.346338 6.229599 0.000000 8.681840 10.142058 8.534219 8.621604 7.483240 6.358944 5.444202 6.314800 6.272508 8.101702 5.614282 7.590659 3.945479 6.261840 7.497923 9.055478 3.443668 7.574118 3.443918 6.055723 2.182693 8.524077 2.182170 7.209807 1.095641 8.372579 7.356513 6.100871 9.128648 4.790468 8.314586 7.402607 7.948735 6.564444 9.909281 8.339874 9.528939 4.349816 7.977674 4.348386 5.199958 2.514984 9.529217 2.514881 7.355770 0.000000 12.392258 12.907967 12.936458 13.243970 10.505242 7.705800 5.446554 6.237883 9.925194 9.900335 8.538523 8.505783 6.279554 3.952355 13.108512 13.052630 7.333094 3.443136 6.360394 3.443890 8.305975 2.182816 7.468305 2.182996 8.374541 1.095580 5.894470 10.641564 10.599480 8.223490 8.150634 13.298412 13.976397 12.182191 13.211617 12.117532 13.916643 7.559658 4.342949 5.796754 4.345122 9.175961 2.514691 7.796520 2.515387 9.288424 0.000000 C22H21NO2S 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 0 342.3058999999998 AuxInfo=1/0/N:15,16,25,26,21,23,22,24,17,19,18,20,11,12,9,10,8,6,13,14,5,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47SO1O1NC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s6s7;s5;s5;s6s9;s6s10;s7;s7;s4;s4;s13;s14;s13;s14;s17;s18;s19;s20;s21s23;s22s24;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621922 0.0855236 0.0749116 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= 20503 NPrTT= 103893 LenC2= 16600 LenP2D= 50562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.21D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 295 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1451.83690317791 -1451.42017397158 0.416729206332 -1451.92811186977 -0.507937898189 -1452.21919128271 -0.291079412945 -1452.46426246956 -0.245071186846 -1452.51715889051 -0.052896420952 -1452.52807686212 -0.010917971608 -1452.53310417932 -0.005027317203 -1452.53440774116 -0.001303561839 -1452.53455523962 -0.000147498457 -1452.53456744357 -0.000012203949 -1452.53474711429 -0.000179670726 -1452.53476107053 -0.000013956238 -1452.53474741209 0.000013658444 -1452.53476371957 -0.000016307485 -1452.53476442569 -0.000000706118 -1452.53476444820 -0.000000022505 -1452.53476444918 -0.000000000981 -1452.53476444953 -0.000000000352 -1452.53476444953 -0.000000000004 -1452.53476444958 -0.000000000049 -1452.53476445 21 1.446054742683e+03 -7.956273646633e+03 2.778157658787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 402652400 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= 700000000 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= 2.05D-14 1.00D-09 XBig12= 1.31D+03 2.75D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.60D+02 3.28D+00. 141 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.06D+00 8.83D-02. 141 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 6.33D-04 1.59D-03. 104 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.10D-07 2.89D-05. 12 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.21D-11 2.10D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 3.41D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 683 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.991 11.534 288.730 12.329 -1.772 189.681 803.931 -11.686 622.437 31.696 -26.795 408.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9241.400S Sat Mar 3 07:18:36 2018 -88.29042 -18.75998 -18.75981 -14.03704 -9.95724 -9.94307 -9.93676 -9.93582 -9.93476 -9.93201 -9.93020 -9.92998 -9.92995 -9.92982 -9.92757 -9.92162 -9.92143 -9.92074 -9.92066 -9.91979 -9.91977 -9.91813 -9.91772 -9.91717 -9.91697 -9.91563 -7.88177 -5.90182 -5.89941 -5.89919 -0.96868 -0.87674 -0.84226 -0.81119 -0.80043 -0.78573 -0.75137 -0.72036 -0.70289 -0.68918 -0.68877 -0.68337 -0.66734 -0.65952 -0.63647 -0.59370 -0.57560 -0.56827 -0.56009 -0.55283 -0.54962 -0.53605 -0.51098 -0.48756 -0.47976 -0.46673 -0.45408 -0.44190 -0.43642 -0.42507 -0.42237 -0.41765 -0.41431 -0.41101 -0.40656 -0.40425 -0.39884 -0.38896 -0.38646 -0.38385 -0.38246 -0.36969 -0.36630 -0.36534 -0.35183 -0.34790 -0.34304 -0.33947 -0.33498 -0.32748 -0.32229 -0.31664 -0.30972 -0.30375 -0.28948 -0.25922 -0.25372 -0.25271 -0.24331 -0.23836 -0.23653 -0.23552 -0.23470 -0.23406 -0.20691 -0.19977 -0.10491 -0.08268 -0.06458 -0.05787 -0.05415 -0.05356 -0.04316 -0.01801 0.00517 0.01168 0.02078 0.07417 0.07886 0.08068 0.08304 0.08517 0.09252 0.09535 0.09715 0.10171 0.11538 0.11894 0.12343 0.12766 0.12868 0.13142 0.13583 0.13868 0.13945 0.14480 0.14701 0.15374 0.15684 0.16368 0.16951 0.17527 0.18093 0.18348 0.19204 0.19447 0.20370 0.20600 0.20858 0.21255 0.21871 0.22426 0.22848 0.24090 0.24591 0.25118 0.25591 0.25911 0.26159 0.27118 0.27336 0.28239 0.29151 0.29395 0.29724 0.30473 0.30704 0.30903 0.31549 0.32042 0.32170 0.32359 0.32904 0.33615 0.33853 0.34611 0.35118 0.35590 0.35644 0.35999 0.36371 0.36665 0.36778 0.37246 0.37593 0.38417 0.38535 0.38994 0.39704 0.40333 0.40607 0.40797 0.41624 0.42075 0.42707 0.42935 0.43864 0.44099 0.44579 0.45987 0.46234 0.47355 0.48312 0.48687 0.49672 0.50078 0.50417 0.51621 0.52218 0.54559 0.55060 0.55447 0.55754 0.56523 0.57768 0.57986 0.59074 0.60385 0.60947 0.61068 0.61337 0.61582 0.62324 0.63076 0.63732 0.63911 0.65454 0.66110 0.66664 0.67974 0.68310 0.69511 0.70992 0.71828 0.72471 0.74140 0.76429 0.77797 0.80380 0.81519 0.82276 0.83302 0.84361 0.87522 0.87832 0.89043 0.90027 0.90955 0.91618 0.92145 0.92974 0.94795 0.94874 0.95405 0.96091 0.96938 0.98366 0.98805 1.00402 1.02354 1.03148 1.04846 1.05651 1.06789 1.07716 1.08658 1.09404 1.10654 1.11786 1.12520 1.13110 1.15184 1.16865 1.18551 1.19087 1.19577 1.21108 1.24906 1.26964 1.28422 1.33754 1.35669 1.36575 1.37772 1.40895 1.45622 1.47941 1.49378 1.49597 1.55549 5.07895 5.11080 5.15080 7.40168 22.25525 22.38405 22.40959 22.50195 22.50478 22.54035 22.54360 22.54981 22.55371 22.57082 22.58377 22.59900 22.62352 22.65522 22.66474 22.67451 22.68460 22.72171 22.75478 22.76485 22.76710 22.77675 31.45421 41.44688 41.45001 191.64516 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 S O O N 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 0.976788 -0.537951 -0.537628 -0.232998 -0.125483 0.442085 0.285353 -0.475709 -0.249764 -0.258950 -0.357213 -0.403874 0.223282 0.280640 -0.618962 -0.619013 -0.397671 -0.404026 -0.397166 -0.380725 -0.222716 -0.234557 -0.225021 -0.232503 -0.243858 -0.243116 0.232583 0.283358 0.284964 0.273214 0.244101 0.277436 0.247806 0.208633 0.276518 0.208646 0.247979 0.259343 0.247470 0.258069 0.256488 0.229303 0.229261 0.231481 0.229116 0.232253 0.232734 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 S O O N C C C C C C C C C C C C C C C C C C C C C C 0.976788 -0.537951 -0.537628 -0.232998 -0.125483 0.442085 0.285353 -0.243126 0.033595 0.026014 -0.083999 -0.159773 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