Gaussian 09 GINC-KIMIK2067 CBGUSER 000262309 EM64L-G09RevD.01 7-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 342.2612999999997 0 1 AuxInfo=1/0/N:25,23,24,22,21,19,20,18,17,13,14,15,16,11,9,10,12,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(10,11)(12,13)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:38SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;;s2;s9;s7s8;s9;s9;s10s13;s10s14;s8;s12;s11;s11;s17;s18s21;s19;s20;s23s24;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000262309.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 000262309 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 2 3 4 8 10 7 7 12 12 17 11 13 14 15 16 19 20 18 15 26 16 27 28 29 21 30 22 31 23 32 24 33 22 34 35 25 36 25 37 38 1.7001 1.4306 1.4386 1.7538 1.3856 1.2165 1.2176 1.4966 1.4004 1.3945 1.4789 1.4059 1.4053 1.4002 1.4016 1.4041 1.4041 1.396 1.3943 1.0908 1.3949 1.0902 1.0959 1.0875 1.4048 1.1012 1.4028 1.0966 1.3971 1.0889 1.3971 1.0888 1.394 1.0924 1.0927 1.3987 1.0888 1.3987 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 1 1 12 11 11 13 2 2 15 9 9 19 7 7 8 9 9 15 9 9 16 10 10 13 10 10 14 8 8 21 12 12 22 11 11 23 11 11 24 17 17 22 18 18 21 19 19 25 20 20 25 23 23 24 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 8 4 8 8 10 6 12 12 12 17 17 13 14 14 15 16 16 19 20 20 8 18 18 15 26 26 16 27 27 13 28 28 14 29 29 21 30 30 22 31 31 23 32 32 24 33 33 22 34 34 21 35 35 25 36 36 25 37 37 24 38 38 111.8723 104.9776 98.1507 119.547 112.4355 107.5097 120.1033 126.3098 117.6575 116.0322 124.1621 117.1711 118.6637 120.0226 120.01 119.9674 121.4629 115.8021 122.6154 120.1224 120.1425 119.7351 120.0205 118.298 121.6785 120.541 119.8229 119.6358 120.46 119.7906 119.7491 118.189 120.6781 121.1308 118.2268 120.0782 121.6941 120.4107 120.132 119.4571 119.015 120.1823 120.8026 119.9772 119.8764 120.1454 119.9776 119.8791 120.1414 120.2068 119.5428 120.2504 120.0207 119.5707 120.4084 120.2116 119.8255 119.9628 120.211 119.8286 119.9604 119.8874 120.0551 120.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 17 17 1 1 12 12 13 13 14 14 11 11 14 14 11 11 13 13 2 2 16 16 2 2 15 15 9 9 20 20 9 9 19 19 7 7 8 8 9 9 26 26 9 9 27 27 8 8 30 30 12 12 31 31 11 11 32 32 11 11 33 33 17 17 34 34 19 19 36 36 20 20 37 37 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 2 2 2 8 8 8 8 8 8 10 10 12 12 12 12 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 10 10 10 12 17 12 17 12 17 15 16 8 18 8 18 7 18 7 18 21 30 21 30 19 20 19 20 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 23 32 23 32 24 33 24 33 22 31 22 31 10 28 10 28 10 29 10 29 22 34 22 34 21 35 21 35 25 36 25 36 25 37 25 37 18 35 18 35 24 38 24 38 23 38 23 38 47.2788 -83.8285 165.504 -66.229 114.4253 51.565 -127.7807 -174.8283 5.8259 -53.7148 130.163 -175.0531 5.5691 5.1886 -174.1892 2.1005 -178.5432 -178.5629 0.7934 178.743 -1.4278 -0.64 179.1892 -57.6205 122.3716 122.3171 -57.6909 -179.9966 -0.1696 0.0659 179.8928 179.8401 -0.3405 -0.2223 179.5971 -175.9222 3.5531 -0.0675 179.4079 175.9889 -3.6623 -0.0842 -179.7353 -179.9214 -0.3055 0.0866 179.7024 -179.9442 -0.4534 0.0478 179.5387 178.9667 -0.9729 -0.4003 179.6601 0.076 -179.3968 -179.7512 0.776 0.2282 179.8734 -179.5913 0.0539 0.1085 -179.9504 -179.7218 0.2192 -0.1508 179.9953 179.7884 -0.0654 -0.1359 179.8565 -179.7507 0.2417 -0.1336 179.7876 -179.6231 0.2981 0.2943 -179.8531 -179.6464 0.2062 0.0504 -179.9099 -179.942 0.0977 0.0847 -179.9549 -179.8364 0.1239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 16290 NPrTT= 83999 LenC2= 12888 LenP2D= 39870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.05D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00776 0.01076 0.01136 0.01608 0.01651 0.01703 0.01718 0.01764 0.02026 0.02048 0.02059 0.02073 0.02078 0.02086 0.02089 0.02091 0.02093 0.02096 0.02105 0.02107 0.02110 0.02112 0.02116 0.02118 0.02119 0.02124 0.02129 0.02132 0.02145 0.02188 0.02590 0.06141 0.09460 0.10925 0.11883 0.14968 0.15345 0.15907 0.15969 0.15991 0.15991 0.15999 0.16000 0.16002 0.16009 0.16015 0.16044 0.16049 0.16081 0.17396 0.19039 0.20742 0.22002 0.22008 0.22025 0.22201 0.22970 0.23236 0.23749 0.23786 0.24760 0.24916 0.25007 0.25352 0.25739 0.26725 0.28448 0.32852 0.33575 0.34035 0.34507 0.34536 0.34722 0.34791 0.34932 0.34952 0.34957 0.34971 0.35030 0.35065 0.35099 0.36135 0.36697 0.41067 0.41470 0.41622 0.41797 0.42162 0.43149 0.43401 0.44890 0.45062 0.45207 0.45558 0.45614 0.45803 0.45901 0.46114 0.46317 0.46612 0.47628 0.50366 0.51634 0.73712 0.94898 0.97423 0.99985 RFO step: Lambda=-1.77236077D-08. 1 2 0.00110171 0.00000062 0.00000048 0.00000001 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 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 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 4.02924 3.07928 3.08672 3.67300 2.56964 2.43815 2.43053 2.81039 2.66856 2.65516 2.80494 2.70282 2.70472 2.70948 2.70969 2.69372 2.69382 2.67280 2.64578 2.06910 2.64420 2.06918 2.06695 2.06889 2.67168 2.07053 2.66184 2.06633 2.66344 2.07008 2.66324 2.07004 2.66982 2.06841 2.06803 2.67373 2.07007 2.67392 2.07009 2.07005 2.01893 1.87535 1.73411 2.03958 1.95221 1.80837 2.01815 2.17098 2.05836 2.05379 2.21626 1.96482 2.10178 2.11110 2.11022 2.06184 2.11051 2.09105 2.08082 2.11113 2.11214 2.05991 2.15010 2.04009 2.09284 2.11958 2.08441 2.07825 2.11544 2.08576 2.08153 2.09167 2.06739 2.12406 2.09593 2.06471 2.12200 2.08809 2.07109 2.12398 2.09069 2.06206 2.13043 2.11160 2.08958 2.08142 2.11166 2.08957 2.08126 2.09711 2.08472 2.10136 2.09578 2.08848 2.09892 2.09912 2.08927 2.09477 2.09908 2.08923 2.09484 2.08499 2.09913 2.09906 0.63306 -1.68087 2.72492 -1.24547 1.92394 0.89483 -2.21894 3.10657 -0.00720 -1.51775 1.66725 -2.99849 0.16274 0.15443 -2.96753 0.06484 -3.09695 -3.10654 0.01485 3.10787 -0.02661 -0.00795 3.14076 -0.50336 2.63818 2.64452 -0.49713 -3.13952 -0.04497 -0.00404 3.09051 3.13655 -0.03756 0.00107 3.11015 -3.05062 0.10301 0.04783 -3.08173 3.04808 -0.05870 -0.05085 3.12555 -3.13888 -0.03461 0.00277 3.10704 -3.14036 -0.03889 0.00117 3.10265 3.11069 -0.02586 -0.01194 3.13469 -0.02068 3.10848 -3.11539 0.01377 0.02659 3.13221 -3.08255 0.02307 -0.00179 -3.14070 3.13247 -0.00644 0.00228 -3.13599 3.13863 0.00037 -0.00401 3.12927 -3.10845 0.02483 -0.00389 3.12805 -3.10555 0.02639 0.00461 -3.14034 -3.13969 -0.00145 0.00125 -3.13948 -3.13200 0.01045 0.00266 -3.13979 -3.12925 0.01148 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 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0.00006 -0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00032 -0.00021 -0.00034 -0.00104 -0.00069 -0.00105 -0.00070 -0.00099 -0.00064 -0.00020 -0.00020 0.00110 0.00124 0.00125 0.00139 0.00056 0.00043 0.00019 0.00005 -0.00028 -0.00015 0.00005 0.00017 -0.00032 -0.00023 -0.00023 -0.00015 0.00006 0.00003 -0.00003 -0.00006 -0.00005 -0.00005 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00004 -0.00004 -0.00005 -0.00005 -0.00004 0.00003 0.00005 -0.00023 -0.00019 -0.00010 -0.00006 0.00001 -0.00001 0.00005 0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00010 -0.00006 -0.00023 -0.00019 0.00005 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 4.02900 3.07920 3.08674 3.67310 2.56974 2.43814 2.43051 2.81034 2.66856 2.65513 2.80497 2.70282 2.70469 2.70946 2.70965 2.69371 2.69380 2.67283 2.64580 2.06910 2.64423 2.06919 2.06694 2.06889 2.67170 2.07053 2.66185 2.06633 2.66346 2.07008 2.66325 2.07005 2.66982 2.06841 2.06804 2.67373 2.07007 2.67393 2.07009 2.07005 2.01881 1.87519 1.73447 2.03968 1.95205 1.80840 2.01798 2.17100 2.05835 2.05377 2.21609 1.96488 2.10188 2.11110 2.11017 2.06190 2.11047 2.09102 2.08089 2.11114 2.11209 2.05995 2.15009 2.04015 2.09277 2.11955 2.08438 2.07831 2.11541 2.08574 2.08159 2.09164 2.06740 2.12408 2.09590 2.06472 2.12202 2.08804 2.07111 2.12401 2.09068 2.06208 2.13041 2.11157 2.08956 2.08145 2.11164 2.08954 2.08132 2.09710 2.08475 2.10133 2.09581 2.08848 2.09889 2.09911 2.08929 2.09476 2.09907 2.08924 2.09484 2.08501 2.09912 2.09906 0.63274 -1.68108 2.72458 -1.24651 1.92325 0.89377 -2.21965 3.10558 -0.00784 -1.51794 1.66704 -2.99739 0.16398 0.15568 -2.96614 0.06541 -3.09653 -3.10635 0.01490 3.10759 -0.02676 -0.00790 3.14093 -0.50368 2.63794 2.64429 -0.49728 -3.13946 -0.04494 -0.00407 3.09045 3.13650 -0.03762 0.00111 3.11018 -3.05063 0.10301 0.04781 -3.08172 3.04811 -0.05871 -0.05083 3.12554 -3.13884 -0.03457 0.00273 3.10699 -3.14041 -0.03892 0.00121 3.10270 3.11046 -0.02605 -0.01204 3.13463 -0.02066 3.10848 -3.11534 0.01380 0.02656 3.13221 -3.08258 0.02307 -0.00189 -3.14076 3.13224 -0.00663 0.00233 -3.13595 3.13864 0.00036 -0.00399 3.12927 -3.10842 0.02484 -0.00390 3.12804 -3.10558 0.02637 0.00466 -3.14027 -3.13968 -0.00143 0.00126 -3.13950 -3.13197 0.01045 0.00265 -3.13977 -3.12927 0.01150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.005686 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.730790e-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 1 1 1 1 2 5 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 2 3 4 8 10 7 7 12 12 17 11 13 14 15 16 19 20 18 15 26 16 27 28 29 21 30 22 31 23 32 24 33 22 34 35 25 36 25 37 38 2.1322 1.6295 1.6334 1.9437 1.3598 1.2902 1.2862 1.4872 1.4121 1.405 1.4843 1.4303 1.4313 1.4338 1.4339 1.4255 1.4255 1.4144 1.4001 1.0949 1.3993 1.095 1.0938 1.0948 1.4138 1.0957 1.4086 1.0935 1.4094 1.0954 1.4093 1.0954 1.4128 1.0946 1.0944 1.4149 1.0954 1.415 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 5 5 6 1 1 12 11 11 13 2 2 15 9 9 19 7 7 8 9 9 15 9 9 16 10 10 13 10 10 14 8 8 21 12 12 22 11 11 23 11 11 24 17 17 22 18 18 21 19 19 25 20 20 25 23 23 24 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 8 4 8 8 10 6 12 12 12 17 17 13 14 14 15 16 16 19 20 20 8 18 18 15 26 26 16 27 27 13 28 28 14 29 29 21 30 30 22 31 31 23 32 32 24 33 33 22 34 34 21 35 35 25 36 36 25 37 37 24 38 38 115.6763 107.4497 99.3569 116.8592 111.8533 103.6119 115.6314 124.388 117.9351 117.6733 126.9822 112.5757 120.423 120.9572 120.9069 118.135 120.9232 119.8083 119.2225 120.9589 121.0168 118.0243 123.1914 116.8884 119.9108 121.4432 119.4278 119.0751 121.2058 119.5054 119.263 119.8439 118.453 121.6994 120.088 118.2991 121.5818 119.6389 118.6649 121.6949 119.7874 118.1475 122.0644 120.9855 119.7239 119.2565 120.9893 119.7237 119.2477 120.1553 119.4457 120.3988 120.0795 119.6609 120.2592 120.2706 119.7064 120.0213 120.2683 119.7039 120.0255 119.4613 120.2711 120.2675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 1 1 5 5 6 6 1 1 17 17 1 1 12 12 13 13 14 14 11 11 14 14 11 11 13 13 2 2 16 16 2 2 15 15 9 9 20 20 9 9 19 19 7 7 8 8 9 9 26 26 9 9 27 27 8 8 30 30 12 12 31 31 11 11 32 32 11 11 33 33 17 17 34 34 19 19 36 36 20 20 37 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 2 2 2 8 8 8 8 8 8 10 10 12 12 12 12 12 12 12 12 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 10 10 10 12 17 12 17 12 17 15 16 8 18 8 18 7 18 7 18 21 30 21 30 19 20 19 20 15 26 15 26 16 27 16 27 13 28 13 28 14 29 14 29 23 32 23 32 24 33 24 33 22 31 22 31 10 28 10 28 10 29 10 29 22 34 22 34 21 35 21 35 25 36 25 36 25 37 25 37 18 35 18 35 24 38 24 38 23 38 23 36.2719 -96.3066 156.1265 -71.3603 110.2339 51.2697 -127.1362 177.9936 -0.4123 -86.9604 95.5262 -171.801 9.3241 8.8483 -170.0267 3.7153 -177.4423 -177.9918 0.8506 178.0677 -1.5244 -0.4555 179.9523 -28.8402 151.1564 151.52 -28.4834 -179.8813 -2.5766 -0.2317 177.073 179.7113 -2.1521 0.0615 178.1982 -174.7876 5.9019 2.7402 -176.5704 174.6424 -3.3635 -2.9134 179.0807 -179.8448 -1.9831 0.1586 178.0202 -179.9293 -2.2281 0.0673 177.7685 178.2297 -1.4819 -0.6842 179.6043 -1.1847 178.1029 -178.4986 0.7889 1.5238 179.4627 -176.6173 1.3216 -0.1023 -179.9486 179.4771 -0.3692 0.1304 -179.6788 179.8302 0.0211 -0.2295 179.294 -178.101 1.4225 -0.2232 179.2241 -177.9352 1.5121 0.2641 -179.928 -179.8911 -0.0831 0.0718 -179.8791 -179.4503 0.5988 0.1524 -179.8967 -179.2931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.2612999999997 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0.52580 0.31316 0.33360 1.13236 0.85925 0.93924 0.95026 1.02686 1.25686 1.15536 0.25682 0.46191 0.42188 1.13254 0.85899 0.96148 1.02529 1.20299 1.23374 0.97664 0.42880 0.41410 0.25238 1.13253 0.85900 0.96080 1.01246 1.21896 0.97891 1.21641 0.45260 0.25911 0.42605 1.13260 0.85891 0.98345 0.90651 1.29255 0.97426 1.08215 0.38445 0.19726 0.35545 1.13261 0.85881 0.98269 0.92367 0.96619 1.31969 1.06716 0.15981 0.37960 0.34511 1.15947 0.83053 0.89829 0.56527 0.99224 0.99737 1.00029 0.12346 0.12458 0.27769 1.17420 0.81382 0.74588 0.54212 0.87602 0.93808 0.86139 0.00316 0.05043 0.18260 1.17432 0.81385 0.75441 0.43726 0.91689 0.80091 0.90392 -0.11795 0.17704 -0.19360 1.17439 0.81399 0.77309 0.29800 0.73996 0.86020 0.95997 -0.08035 0.15023 -0.08614 1.17433 0.81384 0.75585 0.42625 0.91583 0.92191 0.78111 -0.12891 -0.20151 0.22053 1.17437 0.81379 0.76864 0.36189 0.88705 0.85910 0.83439 -0.13881 -0.13213 0.16376 1.17436 0.81393 0.75016 0.56818 0.92485 0.78511 0.91711 0.08047 0.23796 0.16999 1.17436 0.81399 0.75240 0.54146 0.92739 0.78566 0.91492 0.09913 0.22626 0.14662 1.17432 0.81402 0.75292 0.53601 0.94501 0.78210 0.91629 0.03248 0.20103 0.13335 1.17434 0.81403 0.75175 0.54502 0.92679 0.79311 0.91558 0.08338 0.22769 0.17075 1.17438 0.81402 0.75663 0.56785 0.89838 0.96107 0.75759 -0.03610 0.19274 0.16024 1.17437 0.81402 0.75817 0.55556 0.88743 0.96855 0.76803 0.06192 0.15281 0.18306 1.17436 0.81398 0.75275 0.54069 0.93325 0.92489 0.76983 0.10017 0.16052 0.23969 1.17436 0.81399 0.75272 0.54028 0.92559 0.93137 0.77103 0.06318 0.19699 0.24269 1.17441 0.81410 0.76053 0.52873 0.90708 0.93459 0.77081 0.06831 0.04478 0.20810 1.17441 0.81410 0.76100 0.53241 0.93054 0.91593 0.76583 0.14251 -0.04537 0.19619 1.17439 0.81412 0.75598 0.50855 0.92514 0.93370 0.76194 -0.00623 0.11741 0.24160 1.17439 0.81412 0.75606 0.50792 0.93018 0.92873 0.76189 0.04254 0.07271 0.23654 1.17439 0.81415 0.75545 0.51890 0.94324 0.91131 0.76692 0.14617 -0.02095 0.23479 0.51672 0.22960 0.51747 0.22818 0.50607 0.20485 0.51429 0.22801 0.50191 0.19711 0.50329 0.20209 0.51858 0.22939 0.51865 0.22953 0.51339 0.22963 0.51347 0.23247 0.51953 0.25055 0.51955 0.25070 0.51967 0.24782 4.6861 -0.2303 3.0367 5.5887 -92.4869 -156.3592 -154.1118 -6.1605 10.7161 -5.0869 41.8324 -22.0399 -19.7925 -6.1605 10.7161 -5.0869 195.9652 76.5166 29.4268 -31.9458 -8.3209 62.4350 -0.4500 22.7133 21.8003 10.8892 -11964.9836 -1639.7481 -704.2937 112.8776 473.5692 176.3914 114.0883 58.1725 85.5646 -2520.0881 -2752.6177 -379.2213 -74.8127 87.5178 96.8669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2612999999997 AuxInfo=1/0/N:25,23,24,19,20,13,14,15,16,11,9,10,2;22,21,18,17,12,8,7,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:38S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s2;s9;s7s8;s9;s9;s10s13;s10s14;s8;s12;s11;s11;s17;s18s21;s19;s20;s23s24;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.132181 0.000000 1.629485 3.195653 0.000000 1.633421 3.050081 2.779988 0.000000 4.689529 4.937980 4.653251 6.173797 0.000000 2.909684 2.966351 2.837637 4.531018 2.278902 0.000000 3.410677 3.748237 3.532387 4.907631 1.290211 1.286180 0.000000 1.943669 3.109923 2.964948 2.817848 3.683585 2.863515 2.550546 0.000000 5.556423 4.217431 5.532290 6.230181 7.808910 5.670325 6.905095 7.092744 0.000000 2.983895 1.359797 3.535124 3.828365 5.671164 3.505868 4.567306 4.324455 2.859910 0.000000 6.982956 5.701256 6.820059 7.605952 9.076420 6.994191 8.249487 8.554591 1.484311 4.344195 0.000000 3.012355 3.746999 3.603203 4.179628 2.382059 2.375445 1.487197 1.412143 7.531373 4.874768 8.960214 0.000000 4.982754 3.696228 4.813967 5.993795 6.540376 4.489133 5.739807 6.326809 1.430270 2.452338 2.536325 6.549891 0.000000 5.044311 3.688653 5.339643 5.392701 8.016327 5.815069 6.964642 6.646957 1.431275 2.454736 2.536564 7.312074 2.454558 0.000000 3.751220 2.430771 3.775969 4.911296 5.349062 3.224392 4.447325 4.955350 2.468831 1.433796 3.826037 5.171925 1.400084 2.836358 0.000000 3.830637 2.417365 4.428102 4.147351 7.089315 4.914618 5.954124 5.359937 2.466113 1.433908 3.823751 6.114567 2.831425 1.399251 2.473718 0.000000 2.801582 4.000574 3.985652 2.882151 4.825165 4.262466 3.829013 1.405049 8.093856 5.281638 9.565869 2.444946 7.480871 7.453661 6.129274 6.094844 0.000000 4.303401 4.990867 4.932405 5.237977 2.740930 3.624963 2.472820 2.446743 8.868920 6.183418 10.299856 1.414384 7.872943 8.627478 6.494451 7.397393 2.829010 0.000000 7.903466 6.540411 7.648785 8.712994 9.318794 7.419563 8.656895 9.328806 2.532182 5.219989 1.425454 9.544757 3.015635 3.789464 4.396636 4.962030 10.439004 10.840886 0.000000 7.680581 6.559615 7.516366 8.053229 10.262785 8.099811 9.356957 9.391365 2.532951 5.226158 1.425506 9.950427 3.788341 3.014881 4.963510 4.394234 10.295102 11.314311 2.444060 0.000000 4.155003 5.177746 5.217270 4.271587 5.009038 5.062484 4.304864 2.436738 9.346874 6.503680 10.826712 2.819335 8.658636 8.742975 7.275322 7.375842 1.413791 2.444376 11.631744 11.614771 0.000000 4.752747 5.591059 5.605513 5.272345 4.148748 4.807524 3.776400 2.818351 9.691411 6.889231 11.157498 2.442143 8.830093 9.266328 7.431551 7.948664 2.449817 1.408586 11.813447 12.078485 1.412806 0.000000 9.252489 7.930854 8.931736 10.007476 10.645150 8.782181 10.022170 10.719247 3.827683 6.599154 2.467197 10.937667 4.405637 4.966806 5.795905 6.234989 11.824167 12.236161 1.409434 2.821274 13.030633 13.218691 0.000000 9.061933 7.946682 8.816890 9.437925 11.479591 9.362931 10.631783 10.773057 3.828129 6.603966 2.467194 11.292676 4.965964 4.404954 6.236334 5.793731 11.696839 12.656899 2.821326 1.409325 13.015107 13.455634 2.444046 0.000000 9.777183 8.557274 9.462398 10.338943 11.660452 9.673911 10.938990 11.384416 4.340821 7.200679 2.856511 11.748774 5.222523 5.222522 6.593843 6.592074 12.407164 13.087100 2.449254 2.449219 13.677449 13.989750 1.414876 1.414977 0.000000 5.734212 4.581571 5.345377 6.873616 6.645906 4.779596 6.019216 6.970486 2.187095 3.441134 2.750793 7.019327 1.094919 3.448606 2.156154 3.925578 8.210941 8.310632 2.729247 4.083801 9.335088 9.378422 4.030343 5.045925 5.032062 0.000000 5.851760 4.568300 6.204383 5.952539 9.073403 6.869556 7.994952 7.491435 2.188880 3.443580 2.752008 8.252988 3.449290 1.094963 3.930988 2.157479 8.177300 9.549322 4.087916 2.726356 9.479150 10.099508 5.049327 4.028327 5.032825 4.358460 0.000000 3.697058 2.663826 3.568791 5.107887 4.361980 2.351302 3.580779 4.576753 3.468198 2.178643 4.717455 4.524078 2.183111 3.929465 1.093783 3.455745 5.873631 5.807743 5.080503 5.920274 6.906716 6.878416 6.455491 7.134431 7.371024 2.507080 5.024214 0.000000 3.854190 2.638479 4.728678 3.755394 7.551722 5.451957 6.353047 5.323499 3.466796 2.177879 4.716544 6.258810 3.925871 2.181990 3.456167 1.094809 5.815892 7.465849 5.922884 5.076430 7.093078 7.826945 7.136850 6.452374 7.370816 5.020006 2.508055 4.344334 0.000000 2.803749 4.084549 4.085030 2.253910 5.792445 4.921078 4.704402 2.156760 8.020390 5.286490 9.470494 3.427574 7.586606 7.225878 6.307058 5.863415 1.095679 3.924417 10.461707 10.062815 2.197056 3.453203 11.818883 11.466876 12.284497 8.406019 7.836131 6.229475 5.424182 0.000000 5.168298 5.688310 5.619823 6.240796 2.350028 3.899232 2.628057 3.424627 9.350032 6.792110 10.737481 2.157612 8.248032 9.246019 6.912760 8.085814 3.921958 1.093456 11.150491 11.834382 3.448734 2.194330 12.528003 13.139746 13.465701 8.565415 10.213917 6.106291 8.254320 5.017080 0.000000 7.708848 6.270265 7.463464 8.683715 8.602184 6.852276 8.046394 8.964353 2.751279 5.031778 2.186402 9.031480 2.729522 4.092983 4.021076 5.052964 10.137952 10.275062 1.095440 3.441246 11.255584 11.317114 2.166936 3.916364 3.435987 2.205610 4.606035 4.531943 6.075735 10.271488 10.497344 0.000000 7.281542 6.307275 7.190590 7.451748 10.325782 8.093427 9.324602 9.069837 2.752575 5.043500 2.186430 9.769592 4.090763 2.728567 5.053594 4.018755 9.865696 11.138863 3.441162 1.095421 11.219585 11.799260 3.916216 2.166727 3.435864 4.599352 2.199161 6.070154 4.524769 9.529331 11.746741 4.354757 0.000000 4.967845 5.999096 6.081723 4.771673 6.077219 6.136279 5.399308 3.425347 10.170334 7.328104 11.649655 3.913866 9.571946 9.461839 8.204267 8.074182 2.172170 3.438244 12.514772 12.368249 1.094554 2.181529 13.907594 13.775634 14.499563 10.298184 10.121513 7.906321 7.669050 2.527630 4.361460 12.181389 11.909084 0.000000 5.845979 6.627542 6.669933 6.308469 4.784916 5.759812 4.641699 3.912706 10.730172 7.931540 12.193776 3.432634 9.847679 10.311757 8.450618 8.991260 3.442646 2.169654 12.815061 13.136587 2.179874 1.094356 14.220945 14.510979 15.021815 10.368723 11.139996 7.862741 8.850540 4.363308 2.530748 12.283071 12.869431 2.518129 0.000000 10.009883 8.650933 9.649038 10.867637 10.984476 9.265485 10.473156 11.379856 4.702497 7.354741 3.455325 11.483248 5.063487 5.913527 6.428306 7.121186 12.536359 12.742108 2.171794 3.916663 13.694734 13.788707 1.095432 3.438604 2.180078 4.511276 6.062931 6.964150 8.058181 12.602655 12.950568 2.487762 5.011647 14.605329 14.762632 0.000000 9.691503 8.676984 9.452647 9.917456 12.385542 10.223194 11.489191 11.467442 4.703127 7.362448 3.455309 12.076303 5.912155 5.062502 7.122016 6.426130 12.320462 13.451079 3.916710 2.171679 13.667247 14.189002 3.438616 1.095443 2.180223 6.058082 4.507701 8.053853 6.959448 12.008948 13.984983 5.011803 2.487475 14.380466 15.255168 4.346962 0.000000 10.857302 9.652584 10.505432 11.403048 12.682417 10.725756 11.990864 12.472819 5.436242 8.296095 3.951931 12.826064 6.292548 6.292520 7.672512 7.670854 13.498443 14.163275 3.442267 3.442200 14.771242 15.078291 2.182748 2.182801 1.095421 6.038144 6.038833 8.423900 8.423858 13.368389 14.525011 4.339287 4.339109 15.593088 16.108980 2.515158 2.515279 0.000000 0.5727399 0.0797213 0.0733707 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= 264 264 265 265 265 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 83999 LenC2= 12546 LenP2D= 38499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1519.98495141151 -1520.15342924772 -0.168477836217 -1513.87682698051 6.276602267210 -1520.40147159459 -6.524644614074 -1520.67895974710 -0.277488152516 -1520.75581009763 -0.076850350532 -1520.78584643645 -0.030036338817 -1520.78941746668 -0.003571030228 -1520.79136168886 -0.001944222182 -1520.79179131562 -0.000429626755 -1520.79183218917 -0.000040873554 -1520.79185064154 -0.000018452369 -1520.79185960221 -0.000008960671 -1520.79186095323 -0.000001351015 -1520.79186309313 -0.000002139901 -1520.79187059788 -0.000007504758 -1520.79186860120 0.000001996682 -1520.79187067633 -0.000002075123 -1520.79187090619 -0.000000229865 -1520.79187091123 -0.000000005039 -1520.79187091145 -0.000000000219 -1520.79187091147 -0.000000000024 -1520.79187091150 -0.000000000029 -1520.79187091 23 1.517231242687e+03 -8.069879466665e+03 2.780414298528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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. 1.84363756e+00 -9.05887576e-02 1.19472076e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 8 7 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 0.032678379 0.071180881 0.086877232 -0.004967431 0.021046859 0.048827896 -0.042332839 0.040739342 -0.196397055 -0.009654734 -0.189058228 0.044984964 0.037125250 0.089542724 -0.011550781 -0.078407171 -0.006628005 -0.018329274 0.044546797 -0.046739677 0.025496420 0.040329306 0.019555886 0.016070707 -0.009133193 0.001310872 -0.001860982 -0.009373990 0.001750516 0.002865943 0.009185200 -0.001062041 0.000833271 0.000902659 0.003803550 -0.001095338 -0.002040868 0.003417554 -0.003776353 -0.002993995 -0.003907756 0.005732611 0.005657041 0.005205802 -0.011410333 0.001281922 -0.002582143 0.001550938 0.000363457 -0.018040536 0.004096670 0.005913316 0.009175803 -0.000186193 0.002017779 0.005008486 -0.003564241 0.000353260 -0.005216319 0.003720097 0.002506399 -0.010318060 0.002266145 0.008636326 0.008115590 0.001625128 -0.003903313 0.009557511 -0.002559004 -0.006298726 -0.008339285 0.001866660 -0.010408348 0.001218066 -0.000639839 -0.001822293 0.000641061 -0.002199677 -0.002550148 -0.000146159 0.002462648 -0.002706036 -0.000439107 0.002971788 0.002879962 -0.001414513 0.002741196 -0.001385497 0.004616219 -0.001301227 -0.003235486 -0.001612119 -0.000784848 0.003352943 0.003259940 -0.000116548 0.002481091 -0.004041216 0.000479670 0.000431568 -0.001053282 0.000388699 0.001080246 0.000222600 0.000557892 -0.002023538 0.004461971 -0.000742444 -0.003099947 -0.003871880 0.000425403 -0.005385348 0.000639093 -0.000327838 0.196397055 0.032646503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.90519498985 -1520.90522359110 -0.000028601250 -1520.90522342754 0.000000163559 -1520.90522315920 0.000000268342 -1520.90522381017 -0.000000650974 -1520.90522389675 -0.000000086582 -1520.90522390870 -0.000000011941 -1520.90522390934 -0.000000000642 -1520.90522390951 -0.000000000170 -1520.90522390957 -0.000000000063 -1520.90522390952 0.000000000046 -1520.90522391 11 1.514536080390e+03 -7.845065373047e+03 2.670575171154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264002 IEndB= 264002 NGot= 402653184 MDV= 402486763 LenX= 402486763 LenY= 402405666 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 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 -88.281401 -18.817503 -18.814494 -18.792330 -18.781491 -18.776767 -14.226943 -10.005725 -9.990085 -9.973084 -9.958907 -9.956992 -9.955229 -9.954614 -9.943893 -9.935670 -9.925606 -9.924756 -9.923722 -9.923002 -9.922325 -9.922294 -9.921769 -9.921726 -9.921174 -7.873030 -5.893355 -5.891660 -5.888789 -1.127282 -0.975610 -0.970463 -0.935127 -0.884145 -0.841410 -0.804665 -0.780468 -0.761554 -0.736500 -0.714164 -0.698559 -0.688852 -0.670176 -0.656647 -0.634070 -0.587780 -0.578138 -0.571438 -0.561551 -0.548329 -0.531617 -0.514640 -0.491171 -0.484919 -0.477036 -0.473401 -0.457373 -0.448520 -0.441197 -0.438479 -0.437428 -0.429395 -0.414703 -0.406493 -0.404786 -0.399059 -0.395230 -0.385151 -0.380720 -0.375177 -0.372114 -0.358205 -0.356202 -0.344543 -0.333668 -0.330737 -0.318044 -0.309833 -0.300080 -0.286987 -0.281270 -0.275951 -0.274894 -0.260805 -0.258744 -0.254067 -0.249970 -0.246663 -0.241979 -0.238148 -0.230959 -0.209547 -0.164174 -0.152870 -0.092597 -0.073219 -0.070863 -0.057797 -0.053466 -0.048218 -0.021614 -0.011847 0.010619 0.052914 0.064044 0.070281 0.080697 0.089653 0.095589 0.101286 0.104801 0.117757 0.119299 0.120441 0.127472 0.129486 0.137021 0.146851 0.152266 0.155579 0.163858 0.174817 0.176987 0.193559 0.199738 0.205354 0.207476 0.211918 0.215447 0.225512 0.230157 0.234809 0.237986 0.245623 0.249605 0.269420 0.272839 0.283806 0.292464 0.294887 0.296617 0.302185 0.308325 0.311210 0.313213 0.318609 0.324271 0.326298 0.330785 0.341492 0.347691 0.350068 0.352247 0.355813 0.357227 0.362304 0.365508 0.367315 0.369229 0.371465 0.373811 0.379068 0.381352 0.385215 0.394909 0.407165 0.412200 0.414545 0.417963 0.430091 0.438824 0.442472 0.449070 0.457789 0.463753 0.466763 0.469446 0.474310 0.486345 0.495020 0.509907 0.519045 0.536019 0.537889 0.552955 0.562279 0.568120 0.570788 0.577858 0.592748 0.598886 0.605344 0.616290 0.618431 0.621381 0.633680 0.638557 0.645626 0.652616 0.658858 0.668014 0.678870 0.686580 0.696765 0.719481 0.740468 0.741002 0.762076 0.764331 0.776075 0.788175 0.815403 0.819616 0.831274 0.838399 0.862515 0.880706 0.891364 0.905928 0.914484 0.919544 0.922727 0.934203 0.955760 0.961432 0.971556 0.979688 0.989800 1.003908 1.016722 1.029166 1.040835 1.070355 1.099016 1.111554 1.118661 1.119751 1.157320 1.191343 1.200823 1.203734 1.251041 1.255530 1.294075 1.311079 1.333924 1.375292 1.402036 1.422823 1.466223 1.479506 1.542855 1.575612 1.721175 1.788851 5.086443 5.117404 5.160744 7.377616 22.220790 22.243701 22.419434 22.501376 22.519272 22.529622 22.538747 22.556882 22.580927 22.606844 22.614167 22.629146 22.664538 22.696712 22.701570 22.731198 22.751387 22.773442 31.330316 41.390430 41.438133 41.443863 41.536189 41.559380 191.610484 121.097737 29.115819 29.116694 29.117818 29.118834 29.118593 22.046600 15.954365 15.954088 15.956276 15.954156 15.955654 15.955576 15.954237 15.954492 15.954267 15.954049 15.954208 15.953988 15.956001 15.953130 15.955671 15.955943 15.955614 15.953641 18.406178 17.468025 17.473535 17.478250 2.501884 2.652834 2.774173 2.624917 2.880569 1.605070 1.503058 1.534214 1.820430 1.749658 1.636208 1.592293 1.630476 2.089064 1.807014 2.383483 1.681195 1.401646 1.659205 1.971517 1.522829 1.490312 2.083597 1.054451 1.696193 1.698088 1.837539 1.810916 1.674847 1.552984 1.834195 1.603728 1.305244 1.514571 1.482913 1.352542 2.449179 1.191750 1.204673 1.549538 1.161284 1.599288 1.474927 1.192352 1.417252 1.567035 1.364721 1.528528 1.428577 1.541801 2.152242 1.355789 2.043982 1.870087 2.300548 2.306264 2.297273 1.476610 1.200084 1.144649 2.520863 2.400052 1.771392 2.645373 2.492314 1.773622 1.652734 1.859699 1.401102 2.635804 1.484078 2.262910 2.401989 2.822008 3.195972 2.089316 1.699386 1.227839 1.233916 1.573484 1.674345 1.252485 1.566490 1.359799 1.195312 2.013815 1.287861 1.340927 1.554123 1.524236 1.784828 2.017824 1.485822 1.384256 1.364315 1.017557 1.375198 1.355315 1.435563 1.743052 1.287007 1.824484 1.390189 1.410544 1.506017 1.311424 1.367662 1.414209 1.922176 1.790112 1.970102 1.496604 1.648895 1.471974 1.540723 1.408780 1.920308 1.493419 2.012184 1.349063 1.872431 1.588316 1.933440 1.629445 1.570025 1.675978 1.727395 1.775231 1.702859 1.792086 2.185154 1.640351 2.099128 2.199467 1.922479 1.672068 1.981054 2.099670 1.831392 2.114669 1.983679 2.218915 1.698399 2.113710 1.841376 2.015588 2.004847 2.042460 1.878756 2.144082 2.183181 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PT14179.500S Wed Mar 7 18:24:03 2018 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 S O O O O O N 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 1.090991 -0.460810 -0.486956 -0.516830 -0.167602 -0.135336 0.030810 -0.187717 0.332935 0.396653 0.320780 0.407951 -0.422109 -0.382178 -0.287533 -0.402434 -0.246817 -0.323941 -0.410129 -0.412188 -0.211433 -0.187548 -0.226591 -0.225079 -0.244363 0.253681 0.254352 0.289078 0.257693 0.300975 0.294625 0.252032 0.251816 0.256980 0.254062 0.229923 0.229745 0.232513 0.00000 -18.77677 -14.22694 -10.00573 -9.99008 -9.97308 -9.95891 -9.95699 -9.95523 -9.95461 -9.94389 -9.93567 -9.92561 -9.92476 -9.92372 -9.92300 -9.92233 -9.92229 -9.92177 -9.92173 -9.92117 -7.87303 -5.89335 -5.89166 -5.88879 -1.12728 -0.97561 -0.97046 -0.93513 -0.88414 -0.84141 -0.80466 -0.78047 -0.76155 -0.73650 -0.71416 -0.69856 -0.68885 -0.67018 -0.65665 -0.63407 -0.58778 -0.57814 -0.57144 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|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 0.74118 1.22714 0.98043 1.00284 1.17409 0.61301 1.79664 1.79563 1.79553 0.21057 0.20948 0.20912 0.67836 0.67840 0.68122 0.56753 0.36392 0.31937 1.13269 0.85895 0.97837 0.92135 1.02501 1.20713 1.07610 0.25521 0.45991 0.42960 1.13291 0.85884 0.98759 1.01710 1.16602 1.23962 0.83244 0.46740 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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 S O O O O O N 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 0.955551 -0.344318 -0.482049 -0.519854 -0.198261 -0.177271 0.023027 -0.225917 0.366622 0.274305 0.340586 0.437100 -0.358531 -0.350511 -0.318697 -0.349974 -0.205361 -0.323908 -0.374484 -0.374763 -0.219794 -0.193697 -0.233848 -0.233265 -0.233099 0.241606 0.240345 0.290760 0.260958 0.314010 0.294170 0.239180 0.238596 0.252908 0.249470 0.231628 0.231619 0.235164 0.00000 2.23824713e-02 3.63886175e-01 1.22301661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0569 0.9249 3.1086 3.2438 -79.1685 -155.5030 -160.7748 -2.6591 11.2667 -5.5607 52.6469 -23.6876 -28.9594 -2.6591 11.2667 -5.5607 83.4770 108.7774 19.8114 -66.9760 3.4359 46.6952 -6.6832 21.8139 22.4077 16.8500 -12283.9129 -1883.7136 -758.5492 176.5072 629.2374 276.3037 223.8330 113.7201 203.8275 -2780.9724 -3036.8281 -430.7972 -63.9254 113.0127 85.4141 0 -1520.9052239 7.14E-9 9.83E-6 39.1417044,-17.6111341,-21.5305703,-1.9770018,8.3765206,-4.1342407 C01 [X(C18H13N1O5S1)] 0.0223825 0.3638862 1.2230166 @ -0.000029294 0.000044545 -0.000020145 0.000000315 -0.000030969 -0.000002798 0.000005074 0.000013044 0.000011895 -0.000001002 -0.000026564 0.000014003 -0.000005578 -0.000003460 0.000013955 0.000017255 0.000002791 0.000009400 -0.000008991 -0.000004648 0.000001769 0.000039055 -0.000006360 0.000004036 0.000010856 -0.000002063 0.000006419 -0.000005671 0.000008082 -0.000012740 -0.000009220 0.000001916 -0.000008429 -0.000026610 0.000015345 -0.000011400 -0.000000364 0.000007182 -0.000002866 -0.000010509 -0.000005530 -0.000004572 0.000007868 0.000000831 0.000002873 0.000004025 -0.000004954 -0.000000419 -0.000005493 -0.000008617 0.000001326 0.000012970 -0.000000759 0.000009271 0.000004537 0.000005471 0.000001725 0.000004385 -0.000003090 -0.000003062 0.000003040 -0.000003701 0.000001941 -0.000000639 -0.000001390 0.000004766 -0.000001621 0.000005485 -0.000000772 -0.000003121 0.000000044 -0.000005330 -0.000000135 0.000002906 -0.000004135 -0.000002012 0.000000911 0.000002583 -0.000005897 -0.000002456 -0.000007228 0.000001319 0.000001708 0.000003793 0.000001076 -0.000003995 -0.000006834 -0.000002062 -0.000001197 -0.000005016 0.000001246 -0.000002877 0.000010862 0.000002162 0.000001558 0.000004496 0.000003438 0.000000155 -0.000006759 0.000000583 -0.000003517 0.000000287 0.000000799 -0.000005060 0.000006757 -0.000000195 0.000003719 0.000002690 -0.000001484 0.000001835 -0.000009123 -0.000000101 0.000003679 -0.000003217 342.2612999999997 AuxInfo=1/0/N:25,23,24,19,20,13,14,15,16,11,9,10,2;22,21,18,17,12,8,7,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:38S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s2;s9;s7s8;s9;s9;s10s13;s10s14;s8;s12;s11;s11;s17;s18s21;s19;s20;s23s24;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000262309 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.2612999999997 0 1 AuxInfo=1/0/N:25,23,24,19,20,13,14,15,16,11,9,10,2;22,21,18,17,12,8,7,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:38S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s2;s9;s7s8;s9;s9;s10s13;s10s14;s8;s12;s11;s11;s17;s18s21;s19;s20;s23s24;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19910.inp" -scrdir="/scratch/" chk=000262309-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 000262309 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 32 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000166 0.000041 0.080899 0.023485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.581441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.0489628455 284 664 284 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 342.2612999999997 AuxInfo=1/0/N:25,23,24,19,20,13,14,15,16,11,9,10,2;22,21,18,17,12,8,7,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:38S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s2;s9;s7s8;s9;s9;s10s13;s10s14;s8;s12;s11;s11;s17;s18s21;s19;s20;s23s24;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.132180 0.000000 1.629485 3.195652 0.000000 1.633421 3.050081 2.779987 0.000000 4.689528 4.937980 4.653251 6.173796 0.000000 2.909685 2.966351 2.837638 4.531018 2.278901 0.000000 3.410676 3.748237 3.532387 4.907630 1.290211 1.286180 0.000000 1.943668 3.109923 2.964948 2.817848 3.683585 2.863516 2.550546 0.000000 5.556423 4.217431 5.532290 6.230181 7.808910 5.670326 6.905095 7.092744 0.000000 2.983896 1.359797 3.535124 3.828365 5.671164 3.505869 4.567306 4.324454 2.859910 0.000000 6.982955 5.701256 6.820059 7.605952 9.076420 6.994191 8.249487 8.554591 1.484310 4.344195 0.000000 3.012355 3.746999 3.603203 4.179627 2.382058 2.375445 1.487196 1.412143 7.531373 4.874769 8.960213 0.000000 4.982755 3.696229 4.813967 5.993795 6.540375 4.489134 5.739807 6.326809 1.430270 2.452338 2.536325 6.549891 0.000000 5.044311 3.688653 5.339643 5.392701 8.016327 5.815069 6.964642 6.646957 1.431275 2.454736 2.536564 7.312074 2.454558 0.000000 3.751219 2.430770 3.775969 4.911295 5.349061 3.224392 4.447325 4.955349 2.468831 1.433796 3.826037 5.171925 1.400085 2.836358 0.000000 3.830637 2.417365 4.428100 4.147351 7.089314 4.914619 5.954124 5.359936 2.466114 1.433907 3.823751 6.114566 2.831425 1.399251 2.473718 0.000000 2.801582 4.000574 3.985652 2.882151 4.825165 4.262467 3.829013 1.405050 8.093856 5.281638 9.565869 2.444947 7.480872 7.453661 6.129274 6.094844 0.000000 4.303400 4.990867 4.932405 5.237976 2.740930 3.624963 2.472820 2.446743 8.868920 6.183418 10.299856 1.414384 7.872943 8.627477 6.494451 7.397392 2.829010 0.000000 7.903466 6.540412 7.648785 8.712994 9.318794 7.419564 8.656895 9.328806 2.532182 5.219990 1.425454 9.544757 3.015635 3.789464 4.396636 4.962031 10.439005 10.840886 0.000000 7.680581 6.559614 7.516366 8.053228 10.262784 8.099811 9.356957 9.391364 2.532951 5.226158 1.425505 9.950426 3.788341 3.014881 4.963510 4.394234 10.295101 11.314310 2.444059 0.000000 4.155003 5.177745 5.217270 4.271587 5.009037 5.062483 4.304864 2.436738 9.346874 6.503679 10.826711 2.819335 8.658636 8.742975 7.275321 7.375841 1.413790 2.444376 11.631744 11.614770 0.000000 4.752746 5.591059 5.605513 5.272344 4.148748 4.807524 3.776400 2.818351 9.691411 6.889231 11.157498 2.442143 8.830093 9.266328 7.431551 7.948664 2.449817 1.408586 11.813448 12.078484 1.412806 0.000000 9.252489 7.930855 8.931736 10.007476 10.645150 8.782181 10.022170 10.719247 3.827683 6.599155 2.467197 10.937667 4.405637 4.966806 5.795906 6.234990 11.824167 12.236161 1.409434 2.821274 13.030633 13.218691 0.000000 9.061933 7.946682 8.816889 9.437925 11.479591 9.362931 10.631783 10.773056 3.828129 6.603966 2.467194 11.292676 4.965964 4.404954 6.236334 5.793731 11.696839 12.656899 2.821326 1.409326 13.015106 13.455634 2.444046 0.000000 9.777184 8.557274 9.462398 10.338943 11.660452 9.673912 10.938991 11.384416 4.340821 7.200680 2.856511 11.748775 5.222523 5.222522 6.593844 6.592075 12.407164 13.087100 2.449254 2.449219 13.677449 13.989750 1.414876 1.414977 0.000000 5.734212 4.581571 5.345377 6.873616 6.645905 4.779596 6.019216 6.970486 2.187095 3.441135 2.750793 7.019327 1.094919 3.448607 2.156154 3.925578 8.210941 8.310632 2.729247 4.083801 9.335088 9.378421 4.030343 5.045925 5.032063 0.000000 5.851760 4.568300 6.204383 5.952539 9.073403 6.869556 7.994952 7.491435 2.188880 3.443580 2.752007 8.252988 3.449290 1.094964 3.930988 2.157480 8.177300 9.549322 4.087916 2.726356 9.479150 10.099509 5.049327 4.028327 5.032825 4.358460 0.000000 3.697058 2.663826 3.568791 5.107887 4.361980 2.351303 3.580779 4.576753 3.468198 2.178644 4.717454 4.524078 2.183111 3.929465 1.093783 3.455745 5.873631 5.807743 5.080503 5.920273 6.906716 6.878416 6.455491 7.134431 7.371024 2.507079 5.024214 0.000000 3.854190 2.638479 4.728677 3.755394 7.551722 5.451957 6.353047 5.323498 3.466795 2.177878 4.716544 6.258810 3.925871 2.181990 3.456167 1.094809 5.815892 7.465848 5.922884 5.076430 7.093077 7.826944 7.136850 6.452373 7.370816 5.020006 2.508055 4.344334 0.000000 2.803750 4.084549 4.085030 2.253911 5.792445 4.921079 4.704402 2.156760 8.020390 5.286490 9.470495 3.427575 7.586607 7.225878 6.307058 5.863415 1.095679 3.924417 10.461707 10.062815 2.197055 3.453202 11.818883 11.466877 12.284498 8.406019 7.836132 6.229476 5.424183 0.000000 5.168297 5.688310 5.619823 6.240796 2.350028 3.899232 2.628058 3.424627 9.350032 6.792110 10.737481 2.157612 8.248033 9.246019 6.912760 8.085814 3.921958 1.093456 11.150492 11.834381 3.448734 2.194330 12.528003 13.139746 13.465702 8.565415 10.213917 6.106291 8.254320 5.017080 0.000000 7.708848 6.270265 7.463464 8.683715 8.602183 6.852275 8.046393 8.964353 2.751279 5.031778 2.186403 9.031479 2.729521 4.092983 4.021076 5.052964 10.137952 10.275061 1.095441 3.441246 11.255583 11.317114 2.166937 3.916365 3.435988 2.205610 4.606035 4.531943 6.075735 10.271488 10.497344 0.000000 7.281542 6.307275 7.190590 7.451748 10.325782 8.093428 9.324602 9.069836 2.752575 5.043500 2.186431 9.769592 4.090763 2.728567 5.053594 4.018755 9.865696 11.138863 3.441162 1.095421 11.219585 11.799260 3.916216 2.166727 3.435865 4.599353 2.199161 6.070154 4.524769 9.529332 11.746741 4.354758 0.000000 4.967845 5.999095 6.081723 4.771673 6.077219 6.136279 5.399308 3.425347 10.170335 7.328104 11.649655 3.913866 9.571947 9.461840 8.204266 8.074182 2.172170 3.438244 12.514773 12.368249 1.094555 2.181529 13.907595 13.775634 14.499564 10.298185 10.121514 7.906321 7.669050 2.527630 4.361459 12.181389 11.909084 0.000000 5.845979 6.627542 6.669934 6.308469 4.784916 5.759812 4.641700 3.912706 10.730172 7.931540 12.193776 3.432635 9.847679 10.311758 8.450618 8.991260 3.442646 2.169654 12.815061 13.136587 2.179875 1.094357 14.220946 14.510979 15.021815 10.368723 11.139997 7.862741 8.850541 4.363308 2.530748 12.283071 12.869431 2.518130 0.000000 10.009883 8.650933 9.649038 10.867637 10.984476 9.265485 10.473156 11.379856 4.702497 7.354741 3.455325 11.483248 5.063486 5.913527 6.428307 7.121186 12.536359 12.742107 2.171794 3.916663 13.694734 13.788707 1.095432 3.438604 2.180078 4.511277 6.062930 6.964150 8.058180 12.602656 12.950568 2.487762 5.011647 14.605329 14.762632 0.000000 9.691503 8.676984 9.452647 9.917456 12.385542 10.223194 11.489191 11.467441 4.703127 7.362448 3.455309 12.076303 5.912155 5.062502 7.122016 6.426131 12.320462 13.451078 3.916710 2.171679 13.667247 14.189001 3.438615 1.095443 2.180223 6.058082 4.507700 8.053852 6.959448 12.008948 13.984983 5.011803 2.487475 14.380466 15.255169 4.346962 0.000000 10.857303 9.652585 10.505432 11.403048 12.682417 10.725757 11.990864 12.472819 5.436242 8.296095 3.951932 12.826064 6.292548 6.292521 7.672512 7.670854 13.498444 14.163275 3.442267 3.442200 14.771241 15.078291 2.182748 2.182802 1.095421 6.038145 6.038832 8.423900 8.423858 13.368390 14.525011 4.339287 4.339110 15.593088 16.108980 2.515158 2.515279 0.000000 C18H13NO5S 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 0 342.2612999999997 AuxInfo=1/0/N:25,23,24,19,20,13,14,15,16,11,9,10,2;22,21,18,17,12,8,7,5,6,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:38S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s5s6;s1;;s2;s9;s7s8;s9;s9;s10s13;s10s14;s8;s12;s11;s11;s17;s18s21;s19;s20;s23s24;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5727400 0.0797213 0.0733707 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= 16290 NPrTT= 83999 LenC2= 12546 LenP2D= 38499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.83D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1519.99881973328 -1520.01804532439 -0.019225591114 -1507.10739607079 12.910649253599 -1519.60858054024 -12.501184469443 -1517.99510787100 1.613472669236 -1520.75719857828 -2.762090707277 -1520.45475048977 0.302448088502 -1520.82799875984 -0.373248270065 -1520.89015296396 -0.062154204125 -1520.88563202069 0.004520943279 -1520.87322509651 0.012406924175 -1520.90327963284 -0.030054536327 -1520.90481271464 -0.001533081804 -1520.90493636956 -0.000123654916 -1520.90498910435 -0.000052734790 -1520.90499757767 -0.000008473319 -1520.90521786924 -0.000220291569 -1520.90521960202 -0.000001732782 -1520.90518706247 0.000032539549 -1520.90522093142 -0.000033868952 -1520.90522467404 -0.000003742613 -1520.90522480052 -0.000000126483 -1520.90522481934 -0.000000018819 -1520.90522482228 -0.000000002944 -1520.90522482225 0.000000000035 -1520.90522482234 -0.000000000092 -1520.90522482231 0.000000000028 -1520.90522482 27 1.514536189065e+03 -7.845065734137e+03 2.670575357404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264466 IEndB= 264466 NGot= 402653184 MDV= 402486299 LenX= 402486299 LenY= 402405202 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652516 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= 650000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.86D+03 7.63D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.53D+03 7.68D+00. 114 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.37D+01 4.27D-01. 114 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.19D-02 1.26D-02. 106 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.02D-06 1.18D-04. 29 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.44D-10 1.64D-06. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.38D-14 4.26D-08. 1 vectors produced by pass 7 Test12= 1.77D-14 1.00D-09 XBig12= 1.58D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 595 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 695.640 32.291 251.653 1.251 0.665 129.843 1734.883 206.366 691.833 -160.217 -28.462 372.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5436S Wed Mar 7 18:46:56 2018 -88.28140 -18.81749 -18.81449 -18.79232 -18.78149 -18.77677 -14.22695 -10.00574 -9.99010 -9.97308 -9.95891 -9.95700 -9.95523 -9.95462 -9.94390 -9.93566 -9.92561 -9.92476 -9.92373 -9.92300 -9.92232 -9.92228 -9.92176 -9.92172 -9.92118 -7.87303 -5.89335 -5.89166 -5.88879 -1.12728 -0.97561 -0.97046 -0.93512 -0.88415 -0.84141 -0.80466 -0.78046 -0.76156 -0.73651 -0.71416 -0.69856 -0.68885 -0.67018 -0.65665 -0.63407 -0.58778 -0.57814 -0.57144 -0.56155 -0.54833 -0.53161 -0.51464 -0.49117 -0.48492 -0.47703 -0.47340 -0.45737 -0.44852 -0.44120 -0.43848 -0.43743 -0.42940 -0.41470 -0.40649 -0.40478 -0.39906 -0.39523 -0.38515 -0.38072 -0.37518 -0.37212 -0.35821 -0.35620 -0.34454 -0.33366 -0.33074 -0.31804 -0.30983 -0.30008 -0.28698 -0.28127 -0.27595 -0.27489 -0.26080 -0.25874 -0.25407 -0.24997 -0.24667 -0.24198 -0.23815 -0.23096 -0.20955 -0.16417 -0.15287 -0.09260 -0.07322 -0.07086 -0.05780 -0.05347 -0.04822 -0.02160 -0.01184 0.01060 0.05291 0.06404 0.07028 0.08070 0.08967 0.09559 0.10129 0.10480 0.11775 0.11930 0.12045 0.12747 0.12949 0.13702 0.14685 0.15227 0.15558 0.16385 0.17481 0.17699 0.19355 0.19974 0.20536 0.20748 0.21191 0.21545 0.22549 0.23016 0.23479 0.23799 0.24562 0.24962 0.26944 0.27286 0.28383 0.29246 0.29488 0.29661 0.30219 0.30832 0.31118 0.31322 0.31861 0.32428 0.32629 0.33076 0.34147 0.34768 0.35006 0.35224 0.35581 0.35724 0.36231 0.36550 0.36732 0.36923 0.37145 0.37383 0.37910 0.38135 0.38524 0.39493 0.40718 0.41221 0.41456 0.41798 0.43008 0.43882 0.44248 0.44907 0.45777 0.46376 0.46678 0.46946 0.47432 0.48635 0.49504 0.50991 0.51904 0.53601 0.53788 0.55297 0.56230 0.56812 0.57079 0.57786 0.59275 0.59887 0.60535 0.61628 0.61841 0.62138 0.63367 0.63857 0.64563 0.65263 0.65884 0.66802 0.67884 0.68656 0.69675 0.71946 0.74048 0.74100 0.76208 0.76436 0.77605 0.78819 0.81539 0.81959 0.83126 0.83841 0.86252 0.88072 0.89137 0.90588 0.91450 0.91954 0.92273 0.93421 0.95576 0.96144 0.97153 0.97970 0.98980 1.00393 1.01671 1.02913 1.04082 1.07032 1.09897 1.11151 1.11863 1.11973 1.15733 1.19137 1.20081 1.20371 1.25106 1.25553 1.29406 1.31108 1.33392 1.37528 1.40202 1.42282 1.46622 1.47951 1.54286 1.57562 1.72119 1.78886 5.08642 5.11741 5.16072 7.37761 22.22078 22.24370 22.41944 22.50137 22.51927 22.52962 22.53875 22.55688 22.58093 22.60685 22.61416 22.62914 22.66454 22.69671 22.70157 22.73119 22.75139 22.77344 31.33031 41.39043 41.43814 41.44387 41.53620 41.55939 191.61049 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 S O O O O O N 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 0.955410 -0.344258 -0.481997 -0.519893 -0.198255 -0.177215 0.023006 -0.225753 0.366489 0.274315 0.340744 0.437069 -0.358572 -0.350396 -0.318725 -0.350058 -0.205420 -0.323870 -0.374504 -0.374819 -0.219807 -0.193734 -0.233857 -0.233274 -0.233111 0.241618 0.240335 0.290803 0.260998 0.314009 0.294141 0.239178 0.238605 0.252904 0.249489 0.231624 0.231620 0.235163 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 S O O O O O N C C C C C C C C C C C C C C C C C C 0.955410 -0.344258 -0.481997 -0.519893 -0.198255 -0.177215 0.023006 -0.225753 0.366489 0.274315 0.340744 0.437069 -0.116954 -0.110061 -0.027922 -0.089060 0.108588 -0.029728 -0.135326 -0.136215 0.033097 0.055755 -0.002233 -0.001654 0.002052 0.00000 1.01915748e-02 -1.08032382e-01 -1.27157913e+00 6.95640202e+02 3.22908947e+01 2.51652891e+02 1.25097524e+00 6.64527521e-01 1.29842907e+02 -4.2176 -0.0010 0.0011 0.0017 0.9852 6.8441 15.5804 17.2514 22.6512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5209 17.0387 22.5348 31.6075 44.3756 68.8697 79.5109 97.0881 106.7708 120.0051 137.8068 154.2492 174.3649 181.3190 226.1501 236.2748 255.6612 290.4136 304.8188 333.9198 372.9183 378.2534 396.4261 403.3990 411.6339 422.1411 438.1962 448.2529 497.5861 505.7260 525.5968 551.8624 577.2633 610.5311 621.5585 628.6725 655.2824 668.9383 695.4538 705.3725 718.3927 736.9107 778.7035 787.1493 790.6759 808.3236 823.5570 829.5723 847.2936 866.2774 903.7725 909.7431 924.0841 974.7199 975.9749 981.6564 984.9468 987.9061 988.5779 989.3660 997.4525 1004.8923 1010.0801 1032.6364 1037.2142 1088.6955 1092.3620 1114.7681 1137.7184 1163.5039 1173.6685 1176.0773 1196.5962 1210.6032 1240.2141 1251.1431 1294.2394 1296.6529 1310.7860 1345.3012 1377.8224 1378.9957 1395.9370 1424.9123 1434.8618 1439.5956 1439.9972 1461.1240 1499.0957 1519.6970 1576.6970 1579.8150 1587.8815 1595.0980 1609.3436 3128.9210 3133.6314 3141.9917 3142.9080 3144.5697 3148.4313 3154.6432 3155.4141 3169.2385 3170.1740 3170.3326 3180.1060 3184.3074 6.4639 6.0756 8.4323 6.3146 7.1518 5.4422 4.9953 8.5075 5.6645 6.1475 7.0767 10.1780 8.3996 8.9136 7.6815 7.5944 7.7578 7.2000 9.1288 6.0343 10.0495 9.1462 4.5045 3.1098 3.3474 5.1583 5.7875 5.3382 4.0732 4.3803 6.9114 3.7582 3.6615 6.6072 6.9703 6.9135 5.2410 8.6277 1.7174 5.7271 3.7259 2.8664 2.2008 9.3272 1.3742 14.8857 3.3223 1.4725 1.2912 1.7479 1.4996 7.2614 1.4497 1.4853 1.3946 1.6639 6.7268 2.9173 1.3798 4.3632 1.3291 3.1342 1.3548 2.6151 1.9280 1.6343 2.3684 1.3873 1.7843 1.4967 1.0697 1.0553 1.1588 11.0470 2.2742 1.4619 2.5958 1.4867 1.6241 2.3448 7.2225 7.5631 9.4001 2.3354 3.0560 2.3925 3.2580 2.0664 2.6323 5.5988 6.3970 5.8124 7.0336 5.7377 6.0453 1.0848 1.0877 1.0888 1.0893 1.0899 1.0901 1.0901 1.0961 1.0999 1.0960 1.0968 1.0962 1.0986 0.0009 0.0010 0.0025 0.0037 0.0083 0.0152 0.0186 0.0472 0.0380 0.0522 0.0792 0.1427 0.1505 0.1727 0.2315 0.2498 0.2988 0.3578 0.4997 0.3964 0.8234 0.7710 0.4171 0.2982 0.3342 0.5416 0.6548 0.6320 0.5942 0.6601 1.1249 0.6744 0.7189 1.4511 1.5866 1.6099 1.3259 2.2747 0.4894 1.6789 1.1329 0.9171 0.7863 3.4050 0.5062 5.7305 1.3276 0.5971 0.5462 0.7728 0.7217 3.5409 0.7294 0.8314 0.7827 0.9447 3.8449 1.6775 0.7945 2.5163 0.7791 1.8647 0.8144 1.6430 1.2221 1.1413 1.6651 1.0158 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