Gaussian 09 GINC-KIMIK2023 CBGUSER 000187627 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.26189999999974 0 1 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17031.inp" -scrdir="/scratch/" chk=000187627.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187627 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 32 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 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 3 4 6 13 7 9 18 24 8 10 8 9 25 26 27 28 29 11 12 30 14 15 31 32 33 16 17 18 34 19 35 21 36 22 37 20 20 38 39 23 40 23 41 42 43 44 45 1.4556 1.4501 1.7237 1.7272 1.4663 1.4632 1.3797 1.4464 1.4819 1.4905 1.5206 1.5034 1.0949 1.1158 1.1238 1.0879 1.0873 1.5286 1.5292 1.1293 1.407 1.3947 1.1048 1.0954 1.0972 1.3976 1.3999 1.3973 1.0829 1.4036 1.0975 1.3997 1.0997 1.3964 1.0964 1.4112 1.3896 1.0909 1.0866 1.3976 1.0893 1.4008 1.0885 1.0905 1.0933 1.0936 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 18 1 1 8 2 2 8 8 9 6 6 6 7 7 26 2 2 7 7 28 6 6 6 11 11 12 10 10 14 10 10 10 31 31 32 1 1 16 11 11 18 11 11 19 13 13 21 13 13 22 5 5 14 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 5 5 5 43 43 44 1 1 1 1 1 1 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 24 24 24 4 6 13 6 13 13 24 8 10 10 8 25 9 25 25 7 26 27 26 27 27 28 29 28 29 29 11 12 30 12 30 30 14 15 15 31 32 33 32 33 33 16 17 17 18 34 34 19 35 35 21 36 36 22 37 37 14 20 20 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 43 44 45 44 45 45 118.7048 109.096 108.6443 106.0602 110.0897 103.0992 118.0278 116.832 123.5629 114.867 115.6236 112.6716 119.9119 115.9645 120.0562 109.4486 111.7143 110.5894 109.486 109.9934 105.5446 114.0981 114.192 121.0901 120.8693 114.3682 112.1602 111.5846 105.7809 111.0657 108.5449 107.4047 118.0888 121.6287 120.2824 112.5111 111.9559 110.3521 107.8271 106.2153 107.6953 120.2524 119.5376 120.2051 118.3964 120.3633 121.2382 120.2238 120.3162 119.46 119.8323 120.7037 119.4639 119.9909 120.0142 119.9939 125.4928 112.3885 122.1183 120.7893 119.3861 119.8247 118.1888 119.6793 122.1318 119.9496 119.7246 120.3258 119.8172 120.0872 120.0951 120.2046 119.9634 119.832 110.3621 110.4007 101.7855 111.9966 110.938 110.9156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 6 6 24 24 18 18 18 1 1 1 10 10 10 1 1 1 8 8 8 2 2 2 9 9 9 25 25 25 8 8 25 25 6 6 12 12 30 30 6 6 6 11 11 11 30 30 30 10 10 15 15 10 10 14 14 1 1 17 17 1 1 16 16 11 11 34 34 11 11 35 35 13 13 36 36 13 13 37 37 5 5 14 14 15 15 38 38 16 16 40 40 17 17 41 41 1 1 1 1 1 1 1 1 1 1 1 1 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 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 6 6 6 13 13 13 13 13 13 18 18 24 24 24 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 8 10 8 10 8 10 16 17 16 17 16 17 14 20 43 44 45 7 26 27 7 26 27 11 12 30 11 12 30 6 26 27 6 26 27 6 26 27 28 29 28 29 14 15 14 15 14 15 31 32 33 31 32 33 31 32 33 18 34 18 34 19 35 19 35 21 36 21 36 22 37 22 37 5 20 5 20 20 38 20 38 23 40 23 40 23 41 23 41 19 39 19 39 18 39 18 39 22 42 22 42 21 42 21 42 139.8304 -14.4784 10.8855 -143.4234 -104.8349 100.8563 -177.5881 1.6096 -46.0484 133.1492 66.7535 -114.0489 1.5806 -178.6581 -63.0254 61.3272 179.1463 113.6088 -124.9646 -7.723 -89.8543 31.5723 148.8139 86.5228 -38.8224 -155.315 -68.2394 166.4153 49.9227 -95.5432 141.6946 26.1481 -163.0412 74.1967 -41.3499 39.6141 -83.148 161.3054 2.3875 -154.7995 158.8026 1.6156 112.496 -67.5487 -121.8746 58.0807 -4.0146 175.9407 67.8495 -53.7774 -173.7168 -58.1004 -179.7272 60.3333 -176.6502 61.723 -58.2165 179.8804 0.4063 -0.0756 -179.5497 179.8481 -0.1433 -0.1975 179.8111 179.4072 -0.7348 0.215 -179.927 -179.3641 0.2779 -0.1661 179.4759 -179.9362 0.3244 -0.4669 179.7937 0.2325 -179.7664 -179.776 0.2251 -0.1514 179.8838 179.9888 0.024 0.0532 179.809 -179.5889 0.1669 179.9384 -0.0061 -0.2911 179.7644 0.0079 179.9509 -179.9932 -0.0501 0.0393 -179.8727 -179.9961 0.0919 0.0099 179.922 -179.7459 0.1662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 15659 LenP2D= 48271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.46D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00345 0.00369 0.00414 0.00622 0.00923 0.01037 0.01079 0.01456 0.01830 0.01960 0.02006 0.02013 0.02030 0.02061 0.02086 0.02091 0.02093 0.02100 0.02104 0.02110 0.02110 0.02118 0.02120 0.02132 0.02145 0.02171 0.02232 0.02792 0.03072 0.04688 0.05094 0.05338 0.05464 0.05514 0.05784 0.05809 0.06690 0.08966 0.09917 0.09997 0.10595 0.10643 0.12361 0.12613 0.13056 0.13777 0.15610 0.15807 0.15907 0.15957 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16004 0.16015 0.16024 0.16064 0.16112 0.16207 0.16641 0.17387 0.19072 0.19524 0.19985 0.21291 0.21592 0.21986 0.22035 0.22110 0.23184 0.23452 0.23654 0.24992 0.25199 0.25404 0.25947 0.27757 0.28323 0.29294 0.29898 0.30120 0.30909 0.31307 0.31598 0.32178 0.32469 0.32795 0.33310 0.33740 0.33896 0.34015 0.34071 0.34149 0.34228 0.34267 0.34402 0.34428 0.34712 0.34785 0.34892 0.34990 0.35064 0.35142 0.35202 0.35562 0.35764 0.37728 0.39677 0.41147 0.41461 0.41504 0.41887 0.44654 0.45043 0.45569 0.45680 0.45814 0.45992 0.46102 0.46973 0.49350 0.50596 0.58327 0.94855 RFO step: Lambda=-2.47909221D-07. 1 2 3 0.00167679 0.00000131 0.00000000 0.00000087 0.00000054 0.00000054 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 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 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 3.09798 3.08829 3.67739 3.56636 2.85807 2.85385 2.65622 2.76518 2.80489 2.84351 2.87164 2.83449 2.07639 2.09706 2.09532 2.07369 2.07240 2.90581 2.91970 2.10408 2.68339 2.67521 2.08254 2.08739 2.08549 2.65572 2.65160 2.67739 2.07186 2.67437 2.07095 2.67283 2.07075 2.67384 2.06887 2.67639 2.66110 2.07042 2.06783 2.67603 2.06914 2.67319 2.06926 2.07028 2.09405 2.09361 2.07851 2.07105 2.02221 1.87021 1.83531 1.89493 1.73889 2.05379 1.91829 2.05499 2.03120 2.02590 1.95802 2.10745 2.03188 2.06173 1.90787 1.95314 1.89115 1.92555 1.90346 1.88164 1.99789 2.00428 2.07509 2.09105 2.02512 2.02827 1.95085 1.76806 1.97157 1.86663 1.85587 2.06744 2.12725 2.08846 1.94962 1.92451 1.90444 1.90398 1.88499 1.89513 2.06049 2.04855 2.17332 2.09762 2.07992 2.10560 2.08697 2.09541 2.10081 2.04164 2.11971 2.12171 2.04877 2.10078 2.13362 2.17348 2.01259 2.09710 2.11428 2.08660 2.08230 2.08191 2.07384 2.12744 2.10240 2.08190 2.09888 2.09618 2.08719 2.09981 2.10405 2.08990 2.08924 1.94508 1.94488 1.83590 1.91130 1.91222 1.91300 2.13155 -0.24944 -0.19188 -2.57287 -2.15317 1.74902 3.08574 -0.09750 -0.94088 2.15907 0.97340 -2.20984 0.01801 -3.13038 -1.07850 1.06232 3.13392 2.20151 -1.94323 0.12909 -1.68924 0.44919 2.52152 1.48069 -0.81749 -2.78746 -0.85206 3.13295 1.16297 -1.28506 2.84328 0.77970 -2.49489 1.63344 -0.43013 1.07886 -1.07599 -3.13957 0.01899 -2.65768 2.72126 0.04458 2.01674 -1.13457 -1.97794 1.15393 0.05786 -3.09345 1.27857 -0.84167 -2.92172 -1.04793 3.11501 1.03496 -3.09010 1.07284 -1.00720 3.12407 -0.00784 -0.00803 -3.13993 -3.13066 0.00987 0.00110 -3.14155 3.10226 -0.05635 0.00555 3.13013 -3.10130 0.03687 -0.00431 3.13385 -3.13866 0.01004 -0.00689 -3.14138 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0.00005 -0.00005 -0.00001 -0.00008 0.00009 -0.00001 0.00005 -0.00004 -0.00004 0.00009 -0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00004 -0.00011 0.00007 0.00007 0.00006 -0.00066 0.00011 -0.00073 0.00004 -0.00051 0.00026 0.00117 0.00109 0.00108 0.00099 0.00069 0.00060 0.00003 -0.00002 0.00013 0.00015 0.00014 0.00038 0.00025 0.00067 -0.00048 -0.00061 -0.00018 -0.00065 -0.00063 -0.00051 0.00033 0.00035 0.00047 0.00076 0.00054 0.00046 0.00066 0.00044 0.00037 0.00045 0.00023 0.00016 0.00022 -0.00004 0.00036 0.00010 -0.00057 -0.00054 -0.00061 -0.00058 -0.00065 -0.00061 0.00027 0.00013 0.00013 0.00032 0.00018 0.00018 0.00022 0.00008 0.00008 0.00016 0.00014 0.00013 0.00011 -0.00005 -0.00012 -0.00002 -0.00009 -0.00003 0.00016 0.00006 0.00025 -0.00001 -0.00005 -0.00010 -0.00014 -0.00020 -0.00015 -0.00019 -0.00013 -0.00007 -0.00013 0.00000 -0.00006 0.00000 0.00008 -0.00018 -0.00010 0.00007 0.00008 0.00011 0.00013 0.00011 0.00015 0.00006 0.00010 0.00005 0.00001 0.00011 0.00006 -0.00003 0.00001 -0.00011 -0.00007 -0.00001 -0.00005 -0.00002 -0.00006 -0.00006 -0.00016 0.00061 -0.00096 -0.00018 -0.00003 -0.00001 -0.00005 0.00016 0.00019 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00004 -0.00003 -0.00010 0.00002 0.00006 -0.00006 0.00003 -0.00001 -0.00009 -0.00002 0.00006 -0.00007 -0.00005 -0.00003 -0.00008 0.00000 -0.00013 -0.00001 -0.00005 0.00003 -0.00006 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00014 0.00065 0.00013 -0.00053 0.00004 -0.00017 -0.00007 -0.00025 -0.00018 0.00001 0.00011 0.00006 0.00007 -0.00024 0.00014 -0.00032 0.00015 -0.00022 -0.00021 0.00012 0.00049 -0.00001 -0.00005 0.00010 0.00001 -0.00003 -0.00014 0.00011 0.00004 -0.00008 0.00018 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00019 0.00016 -0.00013 0.00002 -0.00019 0.00035 -0.00017 -0.00002 -0.00006 0.00008 0.00000 0.00001 0.00000 0.00010 -0.00019 0.00009 0.00011 -0.00003 -0.00008 0.00003 -0.00006 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00002 -0.00009 0.00002 0.00007 0.00006 -0.00210 -0.00165 -0.00196 -0.00151 -0.00179 -0.00133 0.00261 0.00246 0.00256 0.00241 0.00192 0.00177 -0.00002 -0.00002 0.00016 0.00014 0.00014 0.00088 0.00049 0.00105 0.00034 -0.00004 0.00051 0.00012 0.00027 0.00029 0.00072 0.00087 0.00089 0.00117 0.00133 0.00079 0.00107 0.00123 0.00069 0.00111 0.00127 0.00073 0.00019 0.00002 0.00006 -0.00011 -0.00004 0.00004 -0.00009 -0.00001 -0.00013 -0.00005 -0.00014 -0.00043 -0.00041 0.00004 -0.00025 -0.00023 -0.00008 -0.00037 -0.00035 0.00007 0.00009 -0.00001 0.00001 0.00002 0.00016 0.00010 0.00024 -0.00013 -0.00024 0.00002 -0.00009 0.00010 0.00000 -0.00006 -0.00016 -0.00009 -0.00009 -0.00011 -0.00011 -0.00009 -0.00009 -0.00023 -0.00024 0.00001 0.00005 0.00011 0.00015 0.00008 0.00005 0.00018 0.00015 0.00010 0.00009 0.00010 0.00010 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00000 -0.00006 -0.00009 -0.00003 -0.00006 3.09792 3.08813 3.67799 3.56540 2.85790 2.85382 2.65621 2.76513 2.80505 2.84371 2.87165 2.83447 2.07640 2.09703 2.09536 2.07365 2.07238 2.90571 2.91972 2.10414 2.68333 2.67524 2.08253 2.08731 2.08546 2.65578 2.65153 2.67734 2.07183 2.67429 2.07096 2.67270 2.07074 2.67379 2.06890 2.67633 2.66105 2.07040 2.06782 2.67602 2.06912 2.67311 2.06924 2.07025 2.09401 2.09357 2.07850 2.07092 2.02286 1.87034 1.83478 1.89498 1.73871 2.05371 1.91804 2.05482 2.03121 2.02600 1.95808 2.10751 2.03164 2.06187 1.90755 1.95329 1.89094 1.92535 1.90357 1.88213 1.99788 2.00423 2.07518 2.09106 2.02509 2.02812 1.95096 1.76810 1.97148 1.86681 1.85579 2.06745 2.12724 2.08846 1.94963 1.92463 1.90425 1.90413 1.88486 1.89515 2.06031 2.04889 2.17315 2.09760 2.07987 2.10568 2.08697 2.09542 2.10080 2.04174 2.11952 2.12180 2.04888 2.10075 2.13355 2.17351 2.01254 2.09712 2.11428 2.08663 2.08228 2.08191 2.07386 2.12741 2.10239 2.08193 2.09886 2.09618 2.08715 2.09985 2.10402 2.08989 2.08927 1.94504 1.94486 1.83581 1.91132 1.91230 1.91306 2.12945 -0.25108 -0.19384 -2.57438 -2.15496 1.74769 3.08835 -0.09504 -0.93831 2.16148 0.97531 -2.20807 0.01798 -3.13040 -1.07834 1.06247 3.13406 2.20239 -1.94274 0.13013 -1.68890 0.44915 2.52203 1.48081 -0.81722 -2.78717 -0.85134 3.13382 1.16387 -1.28389 2.84461 0.78049 -2.49382 1.63468 -0.42944 1.07997 -1.07472 -3.13884 0.01918 -2.65766 2.72132 0.04448 2.01670 -1.13452 -1.97804 1.15392 0.05774 -3.09349 1.27843 -0.84210 -2.92212 -1.04789 3.11476 1.03473 -3.09018 1.07247 -1.00755 3.12414 -0.00775 -0.00803 -3.13993 -3.13064 0.01003 0.00120 -3.14131 3.10212 -0.05658 0.00556 3.13004 -3.10120 0.03687 -0.00437 3.13369 -3.13874 0.00995 -0.00700 -3.14149 0.00381 -3.13889 -3.13686 0.00362 -0.00391 3.13666 -3.12837 0.01220 0.00149 3.13965 -3.13650 0.00166 -3.14006 0.00121 -0.00494 3.13633 -0.00194 3.13998 3.14076 -0.00050 0.00142 -3.13926 -3.13914 0.00337 -0.00015 3.14053 -3.13828 0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000023 0.007176 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.144022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 3 4 6 13 7 9 18 24 8 10 8 9 25 26 27 28 29 11 12 30 14 15 31 32 33 16 17 18 34 19 35 21 36 22 37 20 20 38 39 23 40 23 41 42 43 44 45 1.6394 1.6343 1.946 1.8872 1.5124 1.5102 1.4056 1.4633 1.4843 1.5047 1.5196 1.4999 1.0988 1.1097 1.1088 1.0973 1.0967 1.5377 1.545 1.1134 1.42 1.4157 1.102 1.1046 1.1036 1.4053 1.4032 1.4168 1.0964 1.4152 1.0959 1.4144 1.0958 1.4149 1.0948 1.4163 1.4082 1.0956 1.0942 1.4161 1.0949 1.4146 1.095 1.0955 1.1081 1.1079 1.0999 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 6 18 1 1 8 2 2 8 8 9 6 6 6 7 7 26 2 2 7 7 28 6 6 6 11 11 12 10 10 14 10 10 10 31 31 32 1 1 16 11 11 18 11 11 19 13 13 21 13 13 22 5 5 14 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 5 5 5 43 43 44 1 1 1 1 1 1 5 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 24 24 24 4 6 13 6 13 13 24 8 10 10 8 25 9 25 25 7 26 27 26 27 27 28 29 28 29 29 11 12 30 12 30 30 14 15 15 31 32 33 32 33 33 16 17 17 18 34 34 19 35 35 21 36 36 22 37 37 14 20 20 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 43 44 45 44 45 45 118.6625 115.8641 107.155 105.1557 108.5717 99.6309 117.6733 109.9097 117.7424 116.3791 116.0755 112.1865 120.7479 116.418 118.1283 109.3131 111.9065 108.3552 110.326 109.06 107.8103 114.4706 114.8367 118.8937 119.8082 116.031 116.2111 111.7753 101.3025 112.9625 106.95 106.3333 118.4554 121.8825 119.6598 111.7048 110.2665 109.1164 109.0899 108.002 108.5832 118.0576 117.373 124.5221 120.1846 119.1709 120.6421 119.5744 120.0582 120.3673 116.9772 121.4503 121.5652 117.3861 120.366 122.2475 124.531 115.3132 120.1547 121.1395 119.5534 119.3071 119.2846 118.8221 121.8933 120.4586 119.2842 120.2572 120.1023 119.5872 120.3103 120.5531 119.7423 119.7046 111.4446 111.4332 105.1894 109.5094 109.5622 109.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 6 6 24 24 18 18 18 1 1 1 10 10 10 1 1 1 8 8 8 2 2 2 9 9 9 25 25 25 8 8 25 25 6 6 12 12 30 30 6 6 6 11 11 11 30 30 30 10 10 15 15 10 10 14 14 1 1 17 17 1 1 16 16 11 11 34 34 11 11 35 35 13 13 36 36 13 13 37 37 5 5 14 14 15 15 38 38 16 16 40 40 17 17 41 1 1 1 1 1 1 1 1 1 1 1 1 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 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 6 6 6 13 13 13 13 13 13 18 18 24 24 24 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 8 10 8 10 8 10 16 17 16 17 16 17 14 20 43 44 45 7 26 27 7 26 27 11 12 30 11 12 30 6 26 27 6 26 27 6 26 27 28 29 28 29 14 15 14 15 14 15 31 32 33 31 32 33 31 32 33 18 34 18 34 19 35 19 35 21 36 21 36 22 37 22 37 5 20 5 20 20 38 20 38 23 40 23 40 23 41 23 41 19 39 19 39 18 39 18 39 22 42 22 42 21 42 21 122.129 -14.2918 -10.994 -147.4147 -123.3678 100.2115 176.7996 -5.5864 -53.9082 123.7058 55.7715 -126.6145 1.0317 -179.3576 -61.7935 60.8666 179.5603 126.1374 -111.339 7.3962 -96.7866 25.737 144.4722 84.8372 -46.8385 -159.7097 -48.8195 179.5048 66.6335 -73.6286 162.9077 44.6734 -142.9468 93.5895 -24.6448 61.8141 -61.6496 -179.8839 1.0882 -152.274 155.9167 2.5545 115.5507 -65.006 -113.3277 66.1155 3.3153 -177.2414 73.2568 -48.2242 -167.402 -60.0422 178.4768 59.299 -177.0497 61.4693 -57.7085 178.9962 -0.449 -0.4598 -179.905 -179.3737 0.5655 0.0631 -179.9978 177.7461 -3.2284 0.3179 179.3434 -177.6915 2.1123 -0.2472 179.5566 -179.8318 0.5753 -0.3949 -179.9879 0.2236 -179.84 -179.7154 0.2211 -0.2244 179.7143 -179.2486 0.6901 0.0809 179.8859 -179.7189 0.0861 -179.918 0.064 -0.2889 179.6931 -0.1108 179.9078 179.9526 -0.0287 0.0801 -179.8691 -179.858 0.1928 -0.0052 179.9441 -179.8087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.26189999999974 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.048706 0.000000 1.455552 5.450757 0.000000 1.450083 3.935865 2.499774 0.000000 7.124027 7.923071 7.040461 7.480000 0.000000 1.723720 3.327123 2.594508 2.541050 5.876470 0.000000 3.720200 1.466336 4.945556 3.873261 6.512845 2.451221 0.000000 2.733687 2.527977 3.827524 2.806505 5.702467 1.481863 1.520552 0.000000 4.910107 1.463161 6.227439 4.698590 7.246535 3.843454 1.503445 2.617708 0.000000 2.834320 4.443460 3.044725 3.867799 4.986168 1.490456 3.272957 2.504978 4.721038 0.000000 3.597367 5.468569 3.469212 4.347490 3.714495 2.505367 4.195620 3.104455 5.463294 1.528610 0.000000 3.152552 5.399897 2.885424 4.502716 5.965808 2.497405 4.438220 3.835146 5.939085 1.529246 2.521052 0.000000 1.727184 3.944441 2.590214 2.608925 8.497309 2.702565 4.038360 3.669934 5.171060 3.714584 4.889083 3.600505 0.000000 4.850734 5.920873 4.862578 5.441490 2.468773 3.512555 4.508160 3.641611 5.574695 2.518281 1.407027 3.599987 6.095475 0.000000 3.622572 6.323284 3.053785 4.255160 4.148601 3.166763 5.204396 3.886467 6.430826 2.553003 1.394687 3.090133 5.116496 2.429808 0.000000 2.714572 3.101526 3.882968 3.100229 9.117581 3.261867 3.659237 3.754812 4.503476 4.439555 5.708332 4.572719 1.397633 6.745611 6.136390 0.000000 2.706833 5.222165 2.887394 3.755869 9.224207 3.722022 5.261217 4.908807 6.465988 4.353244 5.520471 3.720895 1.399912 6.801307 5.621052 2.425246 0.000000 5.832243 7.092772 5.672584 6.262737 1.379748 4.692310 5.707396 4.722400 6.628348 3.799463 2.408761 4.753446 7.238244 1.397296 2.774937 7.954130 7.924587 0.000000 4.884222 7.437230 4.260506 5.287467 3.602312 4.457049 6.276171 4.923285 7.363144 3.840426 2.426159 4.402534 6.457179 2.810768 1.403646 7.461027 6.962492 2.403093 0.000000 5.871394 7.794332 5.451040 6.218675 2.319104 5.103579 6.510042 5.294134 7.467901 4.345431 2.817028 5.107735 7.418304 2.457737 2.428574 8.291167 8.019495 1.411152 1.389577 0.000000 4.013644 3.921328 5.009071 4.443067 10.342322 4.530572 4.672332 5.036028 5.373997 5.546981 6.917429 5.451991 2.420532 7.935033 7.387609 1.399724 2.798243 9.196513 8.744225 9.580056 0.000000 4.006824 5.747229 4.281661 4.921301 10.434615 4.871184 6.009814 5.945313 7.099695 5.476978 6.761528 4.759244 2.421585 7.980844 6.963300 2.801079 1.396420 9.169076 8.320532 9.343677 2.425940 0.000000 4.519815 5.201000 5.167037 5.197519 10.944930 5.200334 5.758601 5.995884 6.625889 5.990671 7.374725 5.529841 2.792710 8.486683 7.743492 2.421901 2.420228 9.743502 9.121767 10.050647 1.397556 1.400798 0.000000 7.613635 7.737098 7.723688 8.014672 1.446411 6.145512 6.307241 5.822894 6.915863 5.232404 4.278495 6.265262 8.809894 2.874249 5.073253 9.264084 9.581710 2.423088 4.821152 3.661617 10.403703 10.686043 11.062258 0.000000 4.077169 2.141673 5.155175 4.563032 6.507570 2.649333 1.094943 2.229086 2.260138 3.053524 4.169729 4.033998 4.177566 4.421886 5.333260 3.863389 5.208575 5.732690 6.465324 6.654062 4.695839 5.852822 5.629159 6.168096 0.000000 3.522995 3.379701 4.355908 3.559255 4.692626 2.159737 2.165419 1.115812 3.006795 2.621510 2.702025 4.126037 4.670873 2.872797 3.564167 4.860351 5.834511 3.821234 4.371002 4.496698 6.137111 6.932867 7.060110 4.816432 2.730488 0.000000 2.704681 2.608196 3.905857 2.188179 6.329018 2.151771 2.177960 1.123798 2.791721 3.411534 3.837049 4.635366 3.727060 4.446884 4.310080 3.720957 5.063139 5.345484 5.243308 5.715699 5.055711 6.110217 6.104641 6.575511 3.120609 1.783269 0.000000 5.152625 2.150403 6.462201 4.649518 7.271422 4.246670 2.265634 2.850160 1.087908 5.220016 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1.090916 2.151486 9.258321 8.683055 9.567881 5.778592 7.388252 5.245687 5.885708 8.132163 9.096940 5.564685 4.605167 6.138381 5.248309 4.984453 2.478701 7.969329 6.707067 0.000000 6.865948 8.764662 6.398881 7.118382 2.496825 6.159213 7.489136 6.271507 8.358922 5.431489 3.903313 6.163030 8.450292 3.431232 3.425532 9.328420 9.043261 2.165744 2.172029 1.086581 10.632798 10.381150 11.107831 3.942490 7.666389 5.420564 6.620982 8.246242 9.072461 5.868864 6.075563 7.234216 6.048573 4.324899 4.327160 9.128952 8.591034 2.510198 0.000000 4.872644 3.867026 5.985773 5.112945 10.938770 5.228046 4.874104 5.482196 5.295679 6.291144 7.669082 6.334400 3.406253 8.582598 8.229357 2.158212 3.887558 9.860917 9.568025 10.327297 1.089320 3.414819 2.162669 10.899929 4.927657 6.577826 5.452449 5.904797 5.654577 6.348710 6.616713 5.522168 7.245823 8.427811 7.775614 2.480783 4.983907 10.123840 11.375809 0.000000 4.865167 6.809825 4.882600 5.841797 11.098661 5.750513 7.014704 6.917858 8.146456 6.185569 7.422364 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0.07765 0.20983 0.05782 1.17438 0.81413 0.75618 0.51726 0.89862 0.82154 0.90337 -0.00644 0.16524 0.17604 1.17441 0.81412 0.75971 0.52365 0.92403 0.80507 0.88259 0.15096 0.14131 0.05024 1.17432 0.81428 0.75127 0.67886 0.97781 0.70413 0.97180 0.21848 0.06399 0.18458 0.51763 0.23936 0.50612 0.25120 0.49387 0.21602 0.51750 0.25518 0.51821 0.25623 0.51088 0.28182 0.50401 0.21795 0.51419 0.25406 0.51219 0.25474 0.52143 0.22726 0.50698 0.18582 0.50314 0.18729 0.50847 0.20765 0.51857 0.25033 0.51461 0.22679 0.51659 0.23494 0.51760 0.23994 0.51755 0.24328 0.51793 0.26397 0.51738 0.26112 0.51406 0.23992 1.1423 -5.7650 1.7947 6.1450 -140.8419 -141.4180 -145.9857 5.7507 10.0267 10.3118 1.9066 1.3306 -3.2372 5.7507 10.0267 10.3118 58.3344 -77.7382 0.9155 -70.3195 -13.5679 41.8095 4.1913 -18.8766 -2.6431 21.3222 -8216.3751 -2167.8270 -1458.6370 -560.0588 78.6178 -576.9027 -341.8292 -108.3445 -314.1102 -1631.1325 -1688.8266 -595.9298 -82.6446 -27.1603 -180.0316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.26189999999974 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.122472 0.000000 1.639381 5.710986 0.000000 1.634252 3.925326 2.815753 0.000000 7.402083 7.931177 7.368361 8.011517 0.000000 1.945991 3.145171 3.042670 2.849660 6.037281 0.000000 3.939446 1.512428 5.335570 3.939582 6.434093 2.450355 0.000000 2.820854 2.572369 4.042386 2.898422 5.829851 1.484286 1.519604 0.000000 4.887714 1.510193 6.390215 4.412962 7.467312 3.770920 1.499948 2.624825 0.000000 2.962631 4.337093 3.382675 4.153253 5.040074 1.504722 3.373723 2.540071 4.841139 0.000000 3.740110 5.353912 3.750242 4.696173 3.776340 2.583136 4.129896 3.056209 5.487233 1.537690 0.000000 3.247585 5.307640 3.218226 4.779743 5.983312 2.525119 4.640718 3.890452 6.095306 1.545039 2.570089 0.000000 1.887237 4.222319 2.841544 2.863046 8.791353 2.928715 4.568780 3.990397 5.433180 3.858570 5.069190 3.616805 0.000000 5.060140 5.882054 5.167984 5.873726 2.498172 3.622557 4.481576 3.731096 5.767442 2.541975 1.419991 3.595100 6.323889 0.000000 3.697589 6.172255 3.221351 4.539317 4.235678 3.255570 5.046864 3.703295 6.272729 2.582267 1.415658 3.228863 5.280424 2.451525 0.000000 2.834018 3.393882 4.130731 3.330409 9.291024 3.286489 4.151494 4.043864 4.781845 4.399356 5.745629 4.387254 1.405348 6.836539 6.193307 0.000000 2.822345 5.590439 3.035960 3.926192 9.528794 4.031514 5.902323 5.250316 6.827527 4.621884 5.762842 3.923545 1.403165 7.074216 5.820065 2.485751 0.000000 6.073003 7.069828 5.968815 6.745726 1.405612 4.846899 5.617907 4.786033 6.761033 3.853158 2.459028 4.796788 7.510538 1.416814 2.832907 8.108598 8.212456 0.000000 4.993835 7.303257 4.396895 5.620006 3.683383 4.572222 6.066800 4.754175 7.185008 3.872617 2.446334 4.526571 6.655296 2.816826 1.415215 7.571266 7.162915 2.437208 0.000000 6.048612 7.709012 5.653666 6.638422 2.384106 5.238440 6.323889 5.224611 7.413380 4.379394 2.842249 5.183069 7.656282 2.455446 2.459061 8.433044 8.254461 1.416286 1.408192 0.000000 4.143669 4.348450 5.243543 4.650258 10.498498 4.590579 5.298013 5.387955 5.821568 5.541188 6.968091 5.280509 2.403940 8.026448 7.459280 1.414398 2.844101 9.342899 8.858147 9.716020 0.000000 4.139010 6.201106 4.445593 5.091529 10.709496 5.147550 6.746048 6.336468 7.576730 5.720719 6.984922 4.910098 2.407783 8.230229 7.158464 2.852165 1.414937 9.434590 8.517979 9.565428 2.458249 0.000000 4.656398 5.681583 5.369215 5.383388 11.149121 5.372474 6.488846 6.390757 7.144040 6.110846 7.508969 5.504219 2.769940 8.651477 7.876145 2.456924 2.451703 9.941672 9.274858 10.223270 1.416096 1.414589 0.000000 7.871751 7.748920 8.054709 8.520260 1.463273 6.252188 6.277501 6.010875 7.279887 5.244635 4.310740 6.201198 9.058210 2.891272 5.138278 9.375455 9.858216 2.455073 4.891037 3.725144 10.494280 10.925390 11.213986 0.000000 4.573151 2.179412 5.843299 4.860557 6.062315 2.806271 1.098780 2.236577 2.238561 3.279710 4.074208 4.498398 5.060807 4.176809 5.220505 4.637174 6.301084 5.382678 6.214881 6.296635 5.653142 7.070548 6.789917 5.689854 0.000000 3.512474 3.497862 4.409218 3.601267 4.850008 2.159545 2.170758 1.109714 3.170469 2.639246 2.573797 4.143133 4.912337 2.983267 3.205919 5.106545 6.078815 3.857211 4.019197 4.306722 6.454514 7.242241 7.399381 5.126248 2.609528 0.000000 2.620485 2.720942 3.927903 2.091608 6.599339 2.114017 2.153853 1.108797 2.705382 3.390267 3.806364 4.588659 3.907271 4.607232 4.110758 3.971402 5.198053 5.514750 5.098886 5.730142 5.354102 6.310162 6.371764 6.914147 3.122298 1.792652 0.000000 4.882597 2.204037 6.353150 4.063044 7.776876 4.107457 2.246026 2.828317 1.097349 5.301278 5.788460 6.581672 5.615637 6.159558 6.353857 5.064842 7.013659 7.022226 7.182108 7.495443 6.174874 7.838039 7.475960 7.758533 3.170985 3.300812 2.491497 0.000000 5.933718 2.207865 7.429708 5.506383 7.806710 4.682038 2.255643 3.574208 1.096668 5.598372 6.225478 6.853988 6.367569 6.307289 7.122354 5.600505 7.747659 7.269590 7.974072 8.051504 6.501613 8.405100 7.859517 7.438686 2.563534 3.974350 3.774283 1.860947 0.000000 3.820543 4.097656 4.448601 4.880542 4.923204 2.039765 3.065780 2.735798 4.560178 1.113432 2.145346 2.143468 4.446425 2.546374 3.456757 4.689173 5.284862 3.962326 4.590907 4.803791 5.723016 6.218305 6.405796 4.813181 2.625472 2.816737 3.770100 5.216361 5.138208 0.000000 2.969134 5.884783 2.429318 4.554896 6.378098 2.912171 5.278210 4.289325 6.667529 2.204770 2.849628 1.102033 3.483012 4.076769 2.994120 4.546110 3.540846 5.089522 4.273377 5.175130 5.456783 4.665992 5.506562 6.814438 5.315692 4.526742 4.778160 7.005427 7.525209 3.083622 0.000000 3.323219 4.988768 3.587775 4.853449 6.904079 2.697506 4.609724 4.121382 6.002570 2.188519 3.521377 1.104600 3.099581 4.483047 4.240378 3.688761 3.365911 5.770928 5.582134 6.238579 4.390125 4.129846 4.580997 6.972368 4.448685 4.615647 4.780668 6.566878 6.723256 2.485735 1.797460 0.000000 4.330601 6.125674 4.141073 5.842949 5.657642 3.458093 5.343700 4.693023 6.835869 2.172984 2.804670 1.103592 4.671930 3.491668 3.550917 5.389965 4.853718 4.604185 4.646962 5.097124 6.178596 5.725612 6.326771 5.797133 5.013113 4.774159 5.497185 7.395735 7.499491 2.442351 1.784411 1.793048 0.000000 5.482852 5.614180 5.811775 6.311677 2.780693 3.783794 4.221054 3.845140 5.509962 2.715888 2.176258 3.767539 6.517584 1.096382 3.440027 6.839171 7.327666 2.189255 3.913170 3.452559 7.942732 8.365132 8.637521 2.578054 3.667440 3.215885 4.858495 6.072480 5.896446 2.246618 4.493148 4.470673 3.571521 0.000000 3.005535 6.155165 2.219869 3.914245 5.331161 3.155529 5.242851 3.809579 6.424371 2.799648 2.181568 3.143941 4.604424 3.446359 1.095901 5.668483 5.022917 3.928794 2.184481 3.449967 6.912205 6.402090 7.222788 6.213002 5.564303 3.583846 4.003268 6.426358 7.369280 3.852413 2.594066 4.048591 3.688662 4.345923 0.000000 2.957303 2.338154 4.492512 3.104488 8.906878 2.991699 3.255145 3.375553 3.723662 4.281926 5.568133 4.636716 2.186950 6.533282 6.118728 1.095793 3.472362 7.795161 7.446093 8.198644 2.196342 3.947760 3.458698 8.929605 3.842048 4.481069 3.277824 4.022552 4.533777 4.438875 4.934991 4.055574 5.630009 6.472226 5.726533 0.000000 2.917843 6.323616 2.510836 4.127517 9.331258 4.293247 6.431808 5.561484 7.441626 4.670410 5.591701 3.840286 2.172697 6.957454 5.426347 3.464058 1.094801 7.976505 6.687744 7.863401 3.938388 2.203121 3.457995 9.795973 6.828214 6.245357 5.504411 7.567875 8.407947 5.487260 3.174847 3.534139 4.701496 7.347510 4.533441 4.356426 0.000000 5.381925 8.055888 4.555941 5.892904 4.549672 5.311926 6.897976 5.500331 7.939084 4.754767 3.437515 5.266183 7.089276 3.912439 2.175491 8.107351 7.489886 3.428437 1.095617 2.166516 9.392594 8.873247 9.729834 5.853034 7.151069 4.821714 5.667967 7.819700 8.780914 5.571544 4.816867 6.305926 5.436560 5.008782 2.509648 8.042946 6.899068 0.000000 7.050373 8.691361 6.581962 7.548853 2.563855 6.306027 7.284965 6.206054 8.292525 5.473154 3.936302 6.244493 8.701521 3.438122 3.459702 9.495845 9.276103 2.167374 2.192860 1.094249 10.790741 10.602173 11.290436 4.024040 7.261306 5.237251 6.651602 8.317993 8.891350 5.868479 6.192582 7.311311 6.103791 4.345827 4.366282 9.247349 8.837027 2.522758 0.000000 5.004860 4.301041 6.234032 5.325719 11.047392 5.221496 5.459701 5.825854 5.774609 6.215351 7.668006 6.083469 3.401161 8.619701 8.268156 2.171283 3.939035 9.963762 9.657701 10.433781 1.094941 3.449956 2.183301 10.929731 5.771984 6.915570 5.801100 6.183216 6.308005 6.239938 6.382058 5.161644 6.936415 8.428459 7.797360 2.523708 5.033311 10.243994 11.510776 0.000000 4.997059 7.288679 5.015632 5.996130 11.401962 6.072805 7.791732 7.324008 8.660444 6.498588 7.696164 5.508810 3.405453 8.955102 7.783179 3.947159 2.175102 10.116847 9.099642 10.184919 3.450613 1.095005 2.182564 11.655996 8.079844 8.181687 7.307240 8.916529 9.490031 7.031545 5.154319 4.768803 6.212671 9.125600 6.983195 5.042764 2.539891 9.387696 11.196559 4.354933 0.000000 5.751843 6.497893 6.424593 6.436874 12.129842 6.412479 7.397964 7.411312 7.985748 7.103408 8.529838 6.429871 3.865486 9.636875 8.931883 3.445986 3.441967 10.947779 10.332780 11.265240 2.178266 2.176504 1.095546 12.135554 7.644292 8.431600 7.405970 8.351434 8.624930 7.326523 6.461934 5.451878 7.173983 9.568047 8.285857 4.362585 4.365759 10.792361 12.336247 2.511325 2.510102 0.000000 7.519396 6.920958 7.919525 8.035126 2.134184 5.800397 5.457048 5.366730 6.346940 4.996780 4.238179 6.137526 8.675955 2.879752 5.197578 8.854760 9.598635 2.784997 5.129242 4.103045 9.980813 10.641490 10.812634 1.108123 4.857991 4.503404 6.271194 6.847988 6.428449 4.456951 6.826616 6.809927 5.887448 2.370409 6.228657 8.306446 9.643525 6.131406 4.530046 10.336639 11.446502 11.730883 0.000000 7.807393 7.783168 7.944867 8.641736 2.133863 6.158306 6.377168 6.153574 7.513216 4.987439 4.231839 5.728453 8.823589 2.880080 5.186647 9.151681 9.528162 2.778160 5.117327 4.092171 10.179734 10.518283 10.815549 1.107891 5.679887 5.401592 7.138595 8.098386 7.683795 4.474176 6.409842 6.451884 5.172460 2.379307 6.216082 8.795354 9.470049 6.118447 4.518917 10.625719 11.196997 11.691166 1.809794 0.000000 8.948241 8.704962 9.109661 9.547609 2.048008 7.335102 7.234654 7.025539 8.141059 6.344422 5.378144 7.279009 10.155027 3.963792 6.118431 10.455091 10.956814 3.331581 5.714603 4.431744 11.569236 12.021901 12.301802 1.099900 6.631771 6.108613 7.900128 8.601487 8.214584 5.897067 7.879543 8.049666 6.828415 3.671946 7.206746 9.983263 10.883053 6.597605 4.489751 11.979441 12.746554 13.214951 1.803862 1.804169 0.000000 0.3698123 0.1283247 0.1124697 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= 273 274 274 274 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 15510 LenP2D= 47409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.75D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1449.82631894940 -1449.80282307229 0.023495877118 -1450.24310932908 -0.440286256796 -1450.28236218117 -0.039252852086 -1450.45925828080 -0.176896099631 -1450.46628137537 -0.007023094572 -1450.46850370617 -0.002222330801 -1450.46906884921 -0.000565143041 -1450.46910016828 -0.000031319073 -1450.46910247861 -0.000002310324 -1450.46905553288 0.000046945727 -1450.46905612816 -0.000000595283 -1450.46905598970 0.000000138461 -1450.46905627886 -0.000000289158 -1450.46905628908 -0.000000010216 -1450.46905628993 -0.000000000851 -1450.46905629000 -0.000000000069 -1450.46905629005 -0.000000000057 -1450.46905629002 0.000000000028 -1450.46905629 19 1.446435951449e+03 -8.045037256926e+03 2.825971866538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.49420765e-01 -2.26812225e+00 7.06100311e-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 16 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 1 1 1 1 1 1 1 1 0.028018603 -0.098876335 0.040686049 0.035510396 0.013853882 0.002187960 -0.078167124 0.111683658 0.104616925 0.015868659 0.042391138 -0.175538694 -0.010839536 -0.003612504 -0.002861347 -0.024664347 -0.042854243 -0.009958749 -0.016707273 0.000756052 -0.002904472 0.001021131 0.000348427 -0.006520616 -0.006322281 -0.010008392 -0.004053021 0.002443767 -0.001366444 0.004032557 0.009048702 -0.012559035 0.001974229 -0.001098659 0.005979556 0.012422216 0.055994611 -0.007326908 0.026178315 -0.000325545 0.002333344 -0.000092595 0.006361529 0.016678917 0.003156601 -0.003334637 -0.007753991 -0.018653941 -0.012958497 0.010093784 0.008693626 -0.013138642 0.008113715 -0.002972149 -0.000038352 0.010680175 0.000477294 0.001781863 -0.000851061 0.000236524 0.002148697 -0.004120088 -0.005648459 0.004050321 0.001697786 0.005195538 0.010386201 -0.000507195 0.006663405 -0.013368563 0.003090919 -0.003156941 -0.002383789 -0.003127828 0.000767829 0.002149046 0.003640774 0.005485279 -0.000859020 -0.005757144 0.009800925 -0.006317965 0.003376070 -0.004320629 -0.001269166 -0.007461053 0.001554961 0.000264859 0.011527225 -0.002029306 -0.000037373 -0.004041417 -0.001381381 0.006295235 -0.002908380 0.000152070 -0.003362314 -0.004423266 0.001716950 0.002871476 -0.008194566 0.000666912 -0.001077733 -0.002692688 -0.001573133 0.000731029 0.001204128 0.002453776 -0.000596091 -0.000333260 -0.001513315 -0.000946147 0.003119807 -0.000050719 -0.004612851 -0.000818307 -0.001198008 0.001634848 -0.002140536 -0.002220041 0.000492865 0.002100306 0.003684313 0.003260117 -0.000553189 0.001392507 0.006513724 -0.006205562 -0.004342443 0.003731625 -0.006005703 0.006498994 0.001846600 -0.008170571 0.000294203 0.175538694 0.025310299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1450.54835028790 -1450.54842850936 -0.000078221456 -1450.54841232336 0.000016186002 -1450.54842928740 -0.000016964044 -1450.54871357126 -0.000284283862 -1450.54871291936 0.000000651901 -1450.54871375089 -0.000000831531 -1450.54871395254 -0.000000201648 -1450.54871416354 -0.000000210998 -1450.54871416501 -0.000000001475 -1450.54871416531 -0.000000000298 -1450.54871416552 -0.000000000210 -1450.54871416560 -0.000000000074 -1450.54871417 13 1.444338831888e+03 -7.901886339199e+03 2.756133020893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 -88.290714 -18.795002 -18.782365 -18.765100 -18.764391 -14.037588 -9.968156 -9.966500 -9.959703 -9.959115 -9.956949 -9.955449 -9.936730 -9.932364 -9.928589 -9.928536 -9.927829 -9.926572 -9.917764 -9.909900 -9.905724 -9.902736 -9.892952 -9.889593 -7.881777 -5.901833 -5.900111 -5.898573 -0.970970 -0.970346 -0.967316 -0.876037 -0.844141 -0.802831 -0.776922 -0.719175 -0.714856 -0.698448 -0.681957 -0.676586 -0.656964 -0.631831 -0.629057 -0.602812 -0.576248 -0.568617 -0.549984 -0.547370 -0.540918 -0.510589 -0.491139 -0.476062 -0.467760 -0.448656 -0.440824 -0.432716 -0.431521 -0.427932 -0.426818 -0.422905 -0.416428 -0.407665 -0.406938 -0.395806 -0.389123 -0.385500 -0.377301 -0.368492 -0.357054 -0.354144 -0.344481 -0.340327 -0.337079 -0.333880 -0.331185 -0.325061 -0.323893 -0.319170 -0.306589 -0.288049 -0.284535 -0.274622 -0.258615 -0.254802 -0.246767 -0.245086 -0.237958 -0.235056 -0.229145 -0.225163 -0.204129 -0.192796 -0.102091 -0.073554 -0.057436 -0.042587 -0.029728 -0.019465 -0.001503 0.007297 0.018843 0.034385 0.039333 0.067125 0.081257 0.083740 0.089867 0.094655 0.101245 0.104611 0.110546 0.118114 0.119349 0.126258 0.127896 0.131643 0.140878 0.147389 0.150549 0.151325 0.155694 0.162483 0.165897 0.166835 0.170231 0.174360 0.177684 0.184921 0.191995 0.197868 0.204434 0.207608 0.210295 0.216513 0.226275 0.234255 0.237928 0.245841 0.249548 0.257330 0.262522 0.280426 0.280536 0.283182 0.286005 0.287163 0.292225 0.298723 0.303247 0.307022 0.316992 0.320969 0.326839 0.328586 0.339854 0.341909 0.348425 0.350687 0.357723 0.363385 0.367934 0.370630 0.374864 0.378305 0.384246 0.390084 0.393550 0.396315 0.399400 0.400579 0.407483 0.413114 0.419343 0.424879 0.433074 0.437692 0.445809 0.450636 0.459337 0.462317 0.477880 0.485683 0.492120 0.502292 0.521492 0.529068 0.538177 0.548169 0.568329 0.581372 0.590226 0.592520 0.600904 0.607165 0.611792 0.636955 0.643009 0.647486 0.651488 0.661582 0.680405 0.690082 0.705245 0.712734 0.721673 0.735959 0.745201 0.766924 0.782658 0.791132 0.795831 0.822418 0.827321 0.842936 0.849489 0.856076 0.871497 0.886629 0.894843 0.899773 0.916500 0.922876 0.940527 0.943559 0.961577 0.962200 0.979060 0.993475 1.000513 1.006524 1.028528 1.041112 1.060338 1.070581 1.077651 1.084237 1.101581 1.108876 1.118030 1.131681 1.143217 1.150697 1.163246 1.175393 1.184302 1.200061 1.224465 1.235242 1.260301 1.264327 1.286314 1.341219 1.357546 1.386415 1.414374 1.420290 1.494973 1.500466 1.528223 1.615768 1.627737 1.784317 5.103164 5.140868 5.186812 7.428873 22.269845 22.308113 22.397706 22.507700 22.515314 22.538390 22.545275 22.556028 22.566628 22.610673 22.621009 22.638172 22.660107 22.666269 22.674433 22.715909 22.760769 22.794483 31.479372 41.439599 41.455525 41.469573 41.555749 191.671980 121.098081 29.116507 29.118557 29.118831 29.118603 22.048815 15.957650 15.956835 15.957571 15.953482 15.958627 15.958369 15.955988 15.954646 15.955549 15.954774 15.956209 15.955974 15.954875 15.953578 15.955657 15.954575 15.953809 15.955674 18.407281 17.469134 17.475120 17.477374 2.327466 2.538187 2.548256 2.837763 1.834380 1.538195 1.561525 1.616174 1.789206 1.627397 1.668591 1.648008 1.900826 1.646922 2.193704 1.696577 1.492432 1.493578 1.482765 1.649949 1.577483 1.609032 1.296778 1.389994 1.395889 1.256779 1.415375 1.441619 1.666482 1.435454 1.601957 1.483930 1.161835 1.273007 1.286991 1.370365 2.232765 1.230271 1.321468 1.358359 1.347426 1.193599 1.198772 1.328482 1.474197 1.241421 1.243251 1.369575 1.568548 1.479042 1.478875 1.793106 2.048318 1.550297 1.887236 1.435871 1.253637 2.151022 2.209171 2.272021 1.580606 1.852575 1.954041 1.708450 3.070635 1.853656 1.407660 1.495115 1.581145 2.785321 2.671111 2.657268 2.063549 2.136582 1.874773 1.294379 1.390824 1.504769 1.409631 1.706710 1.398663 1.264778 1.373099 1.505683 1.182779 1.256086 1.343647 1.298998 1.334414 1.216436 1.368344 1.380213 1.356325 1.214884 1.262632 1.449418 1.419153 1.375598 1.512217 1.457323 1.646767 1.436984 1.277569 1.000836 1.216428 1.384657 1.121847 1.413019 1.259817 1.305631 1.447757 1.519564 1.360697 1.516056 1.583222 1.596543 1.504462 1.873629 1.611205 1.815116 1.491435 1.606360 1.704131 1.712374 1.823814 1.528083 1.708194 1.714851 1.687396 1.666109 1.908196 1.740076 1.764475 1.665377 1.648585 1.920550 2.025614 1.876561 1.809814 1.937154 1.856410 1.994705 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0.49786 0.21695 0.51229 0.25878 0.51345 0.26310 0.51326 0.25752 0.50611 0.22812 0.50879 0.25638 0.50927 0.26125 0.51608 0.24690 0.50652 0.18865 0.50196 0.17544 0.50600 0.20002 0.51554 0.25374 0.51135 0.23644 0.51381 0.24314 0.51418 0.24559 0.51469 0.24980 0.51215 0.27174 0.51180 0.26784 0.51286 0.23974 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 S 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 H H H H H H H H 0.909564 -0.307380 -0.545096 -0.524087 -0.268192 -0.331087 0.013618 -0.416927 -0.355812 -0.233228 0.550798 -0.739487 0.016546 -0.593362 -0.434804 -0.239869 -0.280988 0.336203 -0.211649 -0.371901 -0.217979 -0.212231 -0.220146 -0.536246 0.236340 0.236521 0.285184 0.228930 0.223444 0.229218 0.265762 0.234836 0.229480 0.237021 0.304828 0.322596 0.293981 0.230714 0.252216 0.243055 0.240238 0.235511 0.216102 0.220354 0.247405 0.00000 1.90548056e-01 -2.20619896e+00 7.49979572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4843 -5.6076 1.9063 5.9425 -141.1206 -142.6438 -143.9513 7.0973 11.9029 9.9184 1.4513 -0.0719 -1.3794 7.0973 11.9029 9.9184 58.8361 -78.5827 -9.6592 -80.4721 -11.7794 62.3963 5.1568 -21.6897 6.0308 34.5377 -8506.4474 -2302.4590 -1682.2500 -716.2375 97.2255 -616.8640 -331.7196 -195.0412 -272.5889 -1659.3544 -1758.6040 -645.1318 -98.9169 -35.1532 -222.9788 0 -1450.5487142 6.735E-9 3.524E-5 1.079001,-0.0534633,-1.0255377,5.2766797,8.8495086,7.3740557 C01 [X(C18H21N1O4S1)] 0.1905481 -2.206199 0.7499796 @ 0.000168493 0.000039766 0.000026300 -0.000004058 -0.000001431 0.000021323 0.000027019 0.000015961 -0.000031329 -0.000030819 -0.000055032 0.000099020 -0.000014760 -0.000029797 -0.000001731 -0.000031110 -0.000055739 -0.000124852 0.000037643 -0.000026907 -0.000034721 -0.000042327 0.000056249 0.000012992 -0.000055828 0.000010006 -0.000027540 -0.000010809 0.000005156 0.000061360 0.000008704 -0.000048063 -0.000006335 0.000038343 -0.000000214 0.000023420 -0.000175937 0.000074478 -0.000033043 0.000006376 0.000011579 -0.000011547 -0.000067654 0.000033955 -0.000000741 0.000066269 0.000000872 0.000019829 0.000032796 -0.000057129 -0.000030318 0.000046969 0.000039245 -0.000001014 0.000047742 -0.000011514 0.000008396 -0.000004872 -0.000043242 0.000006415 -0.000038181 0.000009708 -0.000011148 0.000014297 -0.000022784 -0.000011628 -0.000017083 0.000018695 0.000005673 0.000028298 0.000002224 0.000003150 -0.000010026 0.000019867 0.000016093 -0.000006118 -0.000040660 -0.000006987 0.000034939 0.000032440 0.000006529 0.000015420 -0.000013989 0.000012413 0.000009191 0.000020920 0.000004238 0.000006916 -0.000035052 0.000023660 -0.000009827 -0.000023655 0.000009145 -0.000032882 0.000001173 -0.000000337 0.000000547 0.000001799 -0.000017240 0.000002317 0.000021258 0.000004528 0.000006649 -0.000007712 -0.000012062 -0.000007514 0.000009994 0.000001338 0.000003411 0.000004331 0.000009617 -0.000005947 -0.000010000 0.000008497 0.000010700 0.000009010 0.000005588 -0.000002255 0.000005766 0.000002437 -0.000007844 -0.000007239 -0.000006396 -0.000011470 -0.000002858 -0.000009809 -0.000011162 0.000017902 0.000010316 -0.000007256 0.000009933 -0.000018606 -0.000007301 0.000020730 -0.000004898 326.26189999999974 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000187627 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.26189999999974 0 1 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18011.inp" -scrdir="/scratch/" chk=000187627-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187627 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 32 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 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000297 0.000069 0.065284 0.025803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2250.8657951813 290 672 290 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 45 45 45 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 0 326.26189999999974 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.122473 0.000000 1.639380 5.710986 0.000000 1.634252 3.925327 2.815752 0.000000 7.402083 7.931177 7.368361 8.011518 0.000000 1.945990 3.145171 3.042669 2.849660 6.037282 0.000000 3.939446 1.512427 5.335570 3.939582 6.434094 2.450356 0.000000 2.820854 2.572369 4.042386 2.898423 5.829851 1.484287 1.519604 0.000000 4.887714 1.510193 6.390215 4.412963 7.467313 3.770921 1.499948 2.624825 0.000000 2.962631 4.337093 3.382675 4.153254 5.040074 1.504722 3.373723 2.540071 4.841138 0.000000 3.740109 5.353911 3.750241 4.696173 3.776340 2.583136 4.129896 3.056209 5.487233 1.537689 0.000000 3.247585 5.307640 3.218227 4.779744 5.983312 2.525119 4.640718 3.890452 6.095306 1.545039 2.570089 0.000000 1.887237 4.222320 2.841545 2.863046 8.791353 2.928715 4.568780 3.990397 5.433180 3.858571 5.069190 3.616806 0.000000 5.060139 5.882053 5.167983 5.873726 2.498173 3.622557 4.481575 3.731096 5.767442 2.541974 1.419991 3.595099 6.323889 0.000000 3.697588 6.172254 3.221350 4.539316 4.235678 3.255570 5.046864 3.703295 6.272729 2.582266 1.415658 3.228862 5.280424 2.451525 0.000000 2.834018 3.393882 4.130731 3.330409 9.291023 3.286488 4.151494 4.043864 4.781845 4.399356 5.745628 4.387254 1.405347 6.836538 6.193306 0.000000 2.822345 5.590439 3.035961 3.926192 9.528794 4.031514 5.902323 5.250317 6.827527 4.621885 5.762842 3.923546 1.403165 7.074216 5.820065 2.485751 0.000000 6.073003 7.069827 5.968815 6.745726 1.405612 4.846899 5.617906 4.786033 6.761033 3.853157 2.459028 4.796787 7.510538 1.416814 2.832908 8.108597 8.212457 0.000000 4.993834 7.303256 4.396895 5.620006 3.683383 4.572222 6.066800 4.754175 7.185007 3.872617 2.446334 4.526570 6.655296 2.816826 1.415215 7.571265 7.162915 2.437208 0.000000 6.048612 7.709011 5.653665 6.638422 2.384105 5.238440 6.323889 5.224611 7.413380 4.379393 2.842249 5.183068 7.656282 2.455447 2.459061 8.433043 8.254461 1.416286 1.408192 0.000000 4.143669 4.348451 5.243543 4.650258 10.498498 4.590579 5.298013 5.387956 5.821569 5.541188 6.968091 5.280509 2.403939 8.026447 7.459279 1.414399 2.844101 9.342899 8.858147 9.716020 0.000000 4.139010 6.201107 4.445592 5.091529 10.709496 5.147549 6.746047 6.336469 7.576730 5.720719 6.984921 4.910099 2.407782 8.230229 7.158463 2.852165 1.414936 9.434590 8.517978 9.565427 2.458248 0.000000 4.656398 5.681583 5.369215 5.383388 11.149121 5.372473 6.488846 6.390757 7.144041 6.110846 7.508968 5.504220 2.769940 8.651477 7.876144 2.456924 2.451702 9.941671 9.274857 10.223270 1.416096 1.414589 0.000000 7.871751 7.748920 8.054709 8.520260 1.463273 6.252188 6.277501 6.010874 7.279887 5.244634 4.310740 6.201198 9.058210 2.891272 5.138278 9.375455 9.858217 2.455072 4.891036 3.725143 10.494280 10.925390 11.213987 0.000000 4.573152 2.179412 5.843299 4.860558 6.062316 2.806272 1.098779 2.236577 2.238561 3.279710 4.074208 4.498399 5.060807 4.176808 5.220505 4.637174 6.301085 5.382678 6.214881 6.296635 5.653143 7.070548 6.789917 5.689854 0.000000 3.512473 3.497861 4.409217 3.601267 4.850009 2.159546 2.170758 1.109713 3.170469 2.639246 2.573797 4.143133 4.912337 2.983267 3.205919 5.106544 6.078815 3.857211 4.019197 4.306723 6.454514 7.242241 7.399380 5.126248 2.609528 0.000000 2.620485 2.720942 3.927902 2.091608 6.599339 2.114017 2.153854 1.108798 2.705382 3.390267 3.806364 4.588659 3.907271 4.607231 4.110757 3.971402 5.198053 5.514750 5.098886 5.730143 5.354102 6.310161 6.371764 6.914147 3.122298 1.792652 0.000000 4.882598 2.204036 6.353150 4.063045 7.776876 4.107458 2.246026 2.828317 1.097349 5.301278 5.788460 6.581672 5.615637 6.159557 6.353857 5.064842 7.013659 7.022226 7.182108 7.495443 6.174874 7.838039 7.475960 7.758533 3.170985 3.300811 2.491497 0.000000 5.933719 2.207865 7.429708 5.506383 7.806711 4.682038 2.255643 3.574208 1.096668 5.598372 6.225478 6.853988 6.367570 6.307289 7.122354 5.600505 7.747659 7.269590 7.974072 8.051504 6.501614 8.405100 7.859517 7.438686 2.563534 3.974350 3.774283 1.860946 0.000000 3.820544 4.097656 4.448601 4.880543 4.923204 2.039765 3.065779 2.735798 4.560178 1.113432 2.145345 2.143468 4.446426 2.546373 3.456757 4.689173 5.284863 3.962326 4.590906 4.803790 5.723017 6.218305 6.405796 4.813180 2.625472 2.816738 3.770100 5.216361 5.138208 0.000000 2.969133 5.884783 2.429318 4.554896 6.378099 2.912171 5.278210 4.289325 6.667529 2.204771 2.849628 1.102034 3.483011 4.076770 2.994120 4.546109 3.540846 5.089522 4.273377 5.175131 5.456783 4.665991 5.506561 6.814438 5.315693 4.526742 4.778160 7.005426 7.525209 3.083622 0.000000 3.323218 4.988768 3.587774 4.853449 6.904079 2.697506 4.609724 4.121382 6.002571 2.188519 3.521377 1.104601 3.099581 4.483047 4.240378 3.688761 3.365911 5.770928 5.582134 6.238579 4.390126 4.129846 4.580997 6.972368 4.448686 4.615647 4.780668 6.566878 6.723257 2.485736 1.797459 0.000000 4.330600 6.125674 4.141073 5.842948 5.657642 3.458092 5.343699 4.693023 6.835869 2.172984 2.804669 1.103592 4.671930 3.491668 3.550917 5.389964 4.853718 4.604185 4.646962 5.097123 6.178596 5.725612 6.326770 5.797133 5.013113 4.774159 5.497185 7.395734 7.499491 2.442351 1.784411 1.793048 0.000000 5.482852 5.614179 5.811774 6.311676 2.780694 3.783794 4.221053 3.845140 5.509962 2.715888 2.176258 3.767539 6.517584 1.096381 3.440027 6.839170 7.327666 2.189255 3.913169 3.452558 7.942732 8.365131 8.637521 2.578055 3.667440 3.215885 4.858495 6.072480 5.896446 2.246617 4.493148 4.470673 3.571521 0.000000 3.005535 6.155165 2.219869 3.914245 5.331161 3.155529 5.242851 3.809579 6.424371 2.799648 2.181568 3.143941 4.604425 3.446359 1.095901 5.668482 5.022918 3.928794 2.184481 3.449967 6.912205 6.402090 7.222788 6.213002 5.564303 3.583846 4.003268 6.426358 7.369279 3.852413 2.594067 4.048591 3.688662 4.345923 0.000000 2.957303 2.338154 4.492512 3.104488 8.906878 2.991699 3.255145 3.375553 3.723662 4.281926 5.568133 4.636716 2.186949 6.533281 6.118728 1.095792 3.472362 7.795160 7.446092 8.198644 2.196342 3.947760 3.458698 8.929605 3.842048 4.481069 3.277824 4.022552 4.533777 4.438875 4.934991 4.055574 5.630008 6.472226 5.726533 0.000000 2.917843 6.323617 2.510836 4.127517 9.331258 4.293247 6.431809 5.561485 7.441626 4.670411 5.591701 3.840287 2.172698 6.957454 5.426346 3.464058 1.094802 7.976505 6.687744 7.863401 3.938389 2.203120 3.457995 9.795973 6.828214 6.245357 5.504411 7.567876 8.407948 5.487261 3.174847 3.534139 4.701496 7.347510 4.533441 4.356427 0.000000 5.381925 8.055887 4.555941 5.892904 4.549671 5.311926 6.897976 5.500331 7.939084 4.754767 3.437515 5.266184 7.089277 3.912439 2.175491 8.107350 7.489887 3.428437 1.095617 2.166516 9.392594 8.873246 9.729834 5.853033 7.151069 4.821714 5.667967 7.819700 8.780914 5.571544 4.816868 6.305926 5.436560 5.008782 2.509648 8.042946 6.899069 0.000000 7.050373 8.691361 6.581961 7.548853 2.563855 6.306028 7.284966 6.206054 8.292525 5.473154 3.936303 6.244494 8.701521 3.438123 3.459702 9.495844 9.276104 2.167375 2.192860 1.094250 10.790741 10.602173 11.290436 4.024041 7.261306 5.237251 6.651602 8.317993 8.891351 5.868479 6.192583 7.311311 6.103792 4.345828 4.366281 9.247349 8.837027 2.522758 0.000000 5.004860 4.301041 6.234032 5.325719 11.047393 5.221496 5.459701 5.825854 5.774609 6.215351 7.668006 6.083470 3.401161 8.619700 8.268156 2.171284 3.939035 9.963762 9.657701 10.433781 1.094941 3.449956 2.183301 10.929731 5.771984 6.915570 5.801100 6.183216 6.308005 6.239938 6.382058 5.161644 6.936415 8.428459 7.797360 2.523709 5.033312 10.243995 11.510777 0.000000 4.997059 7.288680 5.015632 5.996131 11.401963 6.072806 7.791733 7.324009 8.660445 6.498589 7.696164 5.508811 3.405454 8.955103 7.783179 3.947159 2.175102 10.116848 9.099642 10.184919 3.450614 1.095005 2.182564 11.655997 8.079845 8.181688 7.307241 8.916530 9.490032 7.031546 5.154319 4.768804 6.212671 9.125600 6.983196 5.042764 2.539891 9.387696 11.196559 4.354934 0.000000 5.751843 6.497894 6.424593 6.436874 12.129842 6.412478 7.397964 7.411312 7.985748 7.103408 8.529838 6.429872 3.865485 9.636875 8.931883 3.445986 3.441966 10.947779 10.332780 11.265240 2.178266 2.176504 1.095546 12.135555 7.644292 8.431600 7.405970 8.351434 8.624930 7.326523 6.461934 5.451878 7.173983 9.568047 8.285858 4.362586 4.365759 10.792361 12.336247 2.511325 2.510102 0.000000 7.519396 6.920957 7.919525 8.035126 2.134185 5.800398 5.457048 5.366729 6.346939 4.996780 4.238179 6.137525 8.675955 2.879752 5.197578 8.854759 9.598636 2.784997 5.129242 4.103045 9.980813 10.641490 10.812634 1.108124 4.857990 4.503404 6.271194 6.847988 6.428449 4.456950 6.826616 6.809927 5.887448 2.370410 6.228656 8.306446 9.643525 6.131406 4.530047 10.336639 11.446502 11.730883 0.000000 7.807393 7.783167 7.944867 8.641737 2.133863 6.158306 6.377168 6.153573 7.513215 4.987439 4.231839 5.728453 8.823589 2.880080 5.186647 9.151681 9.528163 2.778160 5.117327 4.092171 10.179734 10.518283 10.815549 1.107891 5.679887 5.401593 7.138596 8.098386 7.683795 4.474176 6.409842 6.451884 5.172460 2.379308 6.216082 8.795354 9.470049 6.118447 4.518917 10.625719 11.196998 11.691167 1.809795 0.000000 8.948240 8.704961 9.109660 9.547609 2.048008 7.335102 7.234654 7.025539 8.141059 6.344422 5.378145 7.279009 10.155027 3.963792 6.118431 10.455090 10.956815 3.331581 5.714603 4.431744 11.569236 12.021900 12.301802 1.099900 6.631771 6.108613 7.900128 8.601487 8.214584 5.897066 7.879543 8.049666 6.828415 3.671947 7.206746 9.983263 10.883053 6.597605 4.489751 11.979441 12.746555 13.214951 1.803863 1.804169 0.000000 C18H21NO4S 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 0 326.26189999999974 AuxInfo=1/0/N:12,24,23,21,22,19,15,20,16,17,14,8,9,10,11,18,7,13,6,3,4,5,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,20.1,21.1/rA:45SOO1O1ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s6s7;s2s7;s6;s10;s10;s1;s11;s11;s13;s13;s5s14;s15;s18s19;s16;s17;s21s22;s5;s7;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3698123 0.1283247 0.1124697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 15510 LenP2D= 47409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.75D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1449.86992763190 -1449.37235600611 0.497571625787 -1449.66268125703 -0.290325250924 -1449.46846057637 0.194220680661 -1450.41535901517 -0.946898438794 -1450.30112396010 0.114235055065 -1450.50571573079 -0.204591770686 -1450.54384181736 -0.038126086573 -1450.54772066075 -0.003878843388 -1450.54847758360 -0.000756922847 -1450.54854250514 -0.000064921542 -1450.54854506360 -0.000002558467 -1450.54857605179 -0.000030988182 -1450.54857608467 -0.000000032884 -1450.54857617812 -0.000000093446 -1450.54857656812 -0.000000390002 -1450.54857673399 -0.000000165871 -1450.54857673906 -0.000000005075 -1450.54857674064 -0.000000001572 -1450.54857674080 -0.000000000162 -1450.54857674077 0.000000000024 -1450.54857674 21 1.444339570737e+03 -7.901887612371e+03 2.756133669712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564405. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.12D+02 8.62D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.35D+02 4.30D+00. 135 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 8.88D-01 1.75D-01. 135 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 4.04D-04 1.51D-03. 98 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 5.28D-08 1.52D-05. 12 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.91D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.76D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 653 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.173 -12.578 232.029 -20.086 -12.828 182.157 507.395 -22.582 506.461 -27.890 -53.486 390.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5714.400S 2017-10-12T00:08:17.000+02:00 -88.29069 -18.79500 -18.78236 -18.76509 -18.76438 -14.03757 -9.96815 -9.96649 -9.95970 -9.95911 -9.95693 -9.95545 -9.93674 -9.93237 -9.92859 -9.92853 -9.92783 -9.92657 -9.91776 -9.90989 -9.90572 -9.90274 -9.89295 -9.88958 -7.88176 -5.90182 -5.90010 -5.89856 -0.97097 -0.97035 -0.96731 -0.87603 -0.84413 -0.80282 -0.77692 -0.71917 -0.71486 -0.69845 -0.68195 -0.67658 -0.65696 -0.63183 -0.62905 -0.60281 -0.57624 -0.56862 -0.54998 -0.54737 -0.54092 -0.51058 -0.49113 -0.47606 -0.46775 -0.44865 -0.44082 -0.43271 -0.43152 -0.42793 -0.42681 -0.42290 -0.41643 -0.40766 -0.40694 -0.39581 -0.38912 -0.38550 -0.37730 -0.36849 -0.35705 -0.35414 -0.34448 -0.34032 -0.33708 -0.33388 -0.33118 -0.32506 -0.32389 -0.31917 -0.30659 -0.28805 -0.28453 -0.27462 -0.25861 -0.25480 -0.24677 -0.24508 -0.23795 -0.23505 -0.22914 -0.22516 -0.20412 -0.19279 -0.10209 -0.07355 -0.05744 -0.04258 -0.02973 -0.01946 -0.00148 0.00734 0.01886 0.03438 0.03934 0.06712 0.08126 0.08374 0.08987 0.09466 0.10123 0.10462 0.11055 0.11812 0.11936 0.12626 0.12791 0.13165 0.14088 0.14739 0.15055 0.15132 0.15569 0.16248 0.16590 0.16683 0.17023 0.17436 0.17769 0.18493 0.19200 0.19786 0.20444 0.20762 0.21027 0.21652 0.22628 0.23425 0.23794 0.24583 0.24956 0.25734 0.26254 0.28045 0.28054 0.28321 0.28603 0.28717 0.29221 0.29871 0.30324 0.30702 0.31701 0.32100 0.32682 0.32859 0.33986 0.34193 0.34842 0.35069 0.35772 0.36341 0.36794 0.37065 0.37487 0.37834 0.38427 0.39011 0.39355 0.39630 0.39938 0.40058 0.40748 0.41310 0.41935 0.42488 0.43309 0.43769 0.44582 0.45063 0.45934 0.46233 0.47790 0.48572 0.49212 0.50230 0.52150 0.52910 0.53820 0.54821 0.56832 0.58136 0.59025 0.59255 0.60091 0.60716 0.61180 0.63698 0.64301 0.64744 0.65155 0.66160 0.68042 0.69013 0.70530 0.71274 0.72170 0.73595 0.74523 0.76698 0.78269 0.79112 0.79585 0.82244 0.82735 0.84293 0.84951 0.85607 0.87153 0.88664 0.89484 0.89978 0.91651 0.92290 0.94053 0.94355 0.96158 0.96220 0.97907 0.99347 1.00051 1.00655 1.02852 1.04111 1.06037 1.07058 1.07764 1.08425 1.10160 1.10888 1.11803 1.13168 1.14322 1.15070 1.16323 1.17539 1.18430 1.20005 1.22446 1.23525 1.26031 1.26433 1.28631 1.34122 1.35756 1.38643 1.41437 1.42029 1.49498 1.50047 1.52824 1.61578 1.62776 1.78432 5.10317 5.14089 5.18685 7.42892 22.26985 22.30812 22.39771 22.50770 22.51532 22.53840 22.54528 22.55603 22.56663 22.61068 22.62101 22.63818 22.66011 22.66627 22.67444 22.71591 22.76077 22.79449 31.47939 41.43961 41.45554 41.46958 41.55575 191.67200 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 S 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 H H H H H H H H 0.910231 -0.307412 -0.545220 -0.524197 -0.268221 -0.331128 0.013726 -0.417179 -0.355822 -0.233083 0.550760 -0.739372 0.016316 -0.593410 -0.434908 -0.239921 -0.280856 0.336322 -0.211638 -0.371877 -0.217983 -0.212226 -0.220134 -0.536227 0.236321 0.236563 0.285218 0.228918 0.223451 0.229167 0.265690 0.234793 0.229453 0.236993 0.304864 0.322543 0.293929 0.230698 0.252220 0.243059 0.240247 0.235510 0.216089 0.220333 0.247401 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 S O O O O N C C C C C C C C C C C C C C C C C C 0.910231 -0.307412 -0.545220 -0.524197 -0.268221 -0.331128 0.250047 0.104601 0.096547 -0.003916 0.550760 -0.009436 0.016316 -0.356417 -0.130044 0.082622 0.013072 0.336322 0.019060 -0.119657 0.025076 0.028022 0.015376 0.147596 0.00000 -2.69834959e-01 1.24508950e+00 -1.96038893e+00 3.10172884e+02 -1.25777807e+01 2.32029330e+02 -2.00856866e+01 -1.28281354e+01 1.82156757e+02 -9.1883 -4.9436 -0.0015 -0.0012 -0.0009 1.4145 18.0785 26.6263 37.2465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0548 26.5701 37.1852 41.3786 55.2179 57.6465 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